diff --git a/.gitattributes b/.gitattributes index 8aaf22c7f35b7defecc20ce566a9f5c582c700d9..3e7ad8b339c84b9a25f82e5b39359c2b6bae7652 100644 --- a/.gitattributes +++ b/.gitattributes @@ -55,3 +55,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.webp filter=lfs diff=lfs merge=lfs -text fold_0/train.json filter=lfs diff=lfs merge=lfs -text fold_1/train.json filter=lfs diff=lfs merge=lfs -text +kvrh/fold_0/train.json filter=lfs diff=lfs merge=lfs -text +kvrh/fold_1/train.json filter=lfs diff=lfs merge=lfs -text diff --git a/kvrh/fold_0/test.json b/kvrh/fold_0/test.json new file mode 100644 index 0000000000000000000000000000000000000000..321c33f3840a3473dab415f77e511c8641d507aa --- /dev/null +++ b/kvrh/fold_0/test.json @@ -0,0 +1,18338 @@ +[ + { + "local_env": "P4/mmm\nAl (1a) [Ti@@]123[Ti@]45[Al]673[Al]389%10[Al]%11%122[Ti@]21[Ti@@]14[Al]453[Ti@@]37[Ti]69%12[Ti@@]5%11[Al]821[Ti]%10435\nTi (1d) [Ti]1234[Al@@]56[Al@]73[Ti]389[Al@@]%102[Al@]21[Ti]1%115[Ti]5%1243[Al]38%10[Al@]2%11[Ti]2%123[Al@@]61[Al]7952", + "composition": "AlTi", + "cif_symmetrized": "data_TiAl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiAl\n_chemical_formula_sum 'Ti1 Al1'\n_cell_volume 32.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl\n_chemical_formula_sum 'Ti1 Al1'\n_cell_volume 32.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nAl 1 2.8", + "mbid": "mb-log-kvrh-00006", + "atom_sequences": "Ti Al", + "atom_sequences_plusplus": "Ti Al 2.82 2.82 4.06 90 90 90", + "crystal_text_llm": "2.8 2.8 4.1\n90 90 90\nTi\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00", + "slices": "Ti Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Cmcm\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nS (2c) [O]S(=O)(=O)[O]\nO (4f) [Mg]O[S]\nO (4g) O=S", + "composition": "Mg2O8S2", + "cif_symmetrized": "data_MgSO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.22\n_cell_length_b 8.01\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural MgSO4\n_chemical_formula_sum 'Mg4 S4 O16'\n_cell_volume 276.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n S S1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.25 0.07 1.0\n O O3 8 0.23 0.46 0.25 1.0\n", + "cif_p1": "data_MgSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSO4\n_chemical_formula_sum 'Mg2 S2 O8'\n_cell_volume 138.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.0 0.0 0.0 1.0\n Mg Mg9 1 0.0 0.0 0.5 1.0\n S S10 1 0.35 0.65 0.75 1.0\n S S11 1 0.65 0.35 0.25 1.0\n O O0 1 0.22 0.31 0.75 1.0\n O O1 1 0.78 0.69 0.25 1.0\n O O2 1 0.31 0.22 0.25 1.0\n O O3 1 0.69 0.78 0.75 1.0\n O O4 1 0.25 0.75 0.93 1.0\n O O5 1 0.75 0.25 0.43 1.0\n O O6 1 0.75 0.25 0.07 1.0\n O O7 1 0.25 0.75 0.57 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nS 2 3.3 1 120\nS 2 3.3 1 60 3 -50\nO 3 1.5 2 32 4 -116\nO 4 1.5 3 70 5 -180\nO 4 1.5 1 32 2 -21\nO 3 1.5 5 108 6 -59\nO 3 1.5 5 109 8 -118\nO 4 1.5 7 109 6 118\nO 4 1.5 7 109 6 -118\nO 3 1.5 5 109 8 118", + "mbid": "mb-log-kvrh-00010", + "atom_sequences": "Mg Mg S S O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg S S O O O O O O O O 4.78 4.78 6.61 90 90 113", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 113\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nS\n0.35 0.65 0.75\nS\n0.65 0.35 0.25\nO\n0.22 0.31 0.75\nO\n0.78 0.69 0.25\nO\n0.31 0.22 0.25\nO\n0.69 0.78 0.75\nO\n0.25 0.75 0.93\nO\n0.75 0.25 0.43\nO\n0.75 0.25 0.07\nO\n0.25 0.75 0.57", + "slices": "Mg Mg S S O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o " + }, + { + "local_env": "I-42d\nCu (2a) [Se][Cu]([Se])([Se])[Se]\nB (2b) [Se][B]([Se])([Se])[Se]\nSe (4d) [B][Se][B].[Cu].[Cu]", + "composition": "B2Cu2Se4", + "cif_symmetrized": "data_CuBSe2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 9.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CuBSe2\n_chemical_formula_sum 'Cu4 B4 Se8'\n_cell_volume 275.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.0 0.5 1.0\n Se Se2 8 0.2 0.25 0.62 1.0\n", + "cif_p1": "data_CuBSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 6.15\n_cell_angle_alpha 115.69\n_cell_angle_beta 115.69\n_cell_angle_gamma 89.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBSe2\n_chemical_formula_sum 'Cu2 B2 Se4'\n_cell_volume 137.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n Se Se4 1 0.83 0.87 0.25 1.0\n Se Se5 1 0.42 0.38 0.25 1.0\n Se Se6 1 0.63 0.17 0.75 1.0\n Se Se7 1 0.12 0.58 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 3.6\nB 2 3.6 1 63\nB 3 3.6 1 59 2 76\nSe 3 2.1 2 89 4 -95\nSe 3 2.1 4 31 2 -34\nSe 4 2.1 6 110 1 -56\nSe 2 2.4 7 56 6 147", + "mbid": "mb-log-kvrh-00040", + "atom_sequences": "Cu Cu B B Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89", + "crystal_text_llm": "5.3 5.3 6.2\n115 115 89\nCu\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nB\n0.50 0.50 0.00\nB\n0.75 0.25 0.50\nSe\n0.83 0.87 0.25\nSe\n0.42 0.38 0.25\nSe\n0.63 0.17 0.75\nSe\n0.12 0.58 0.75", + "slices": "Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "Pnma\nEr (4c) F[Er](F)(F)(F)(F)F.[F].[F]\nF (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]\nF (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F]", + "composition": "Er4F12", + "cif_symmetrized": "data_ErF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.13\n_cell_length_b 6.85\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ErF3\n_chemical_formula_sum 'Er4 F12'\n_cell_volume 199.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.14 0.75 0.54 1.0\n F F1 8 0.16 0.06 0.35 1.0\n F F2 4 0.04 0.25 0.87 1.0\n", + "cif_p1": "data_ErF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 6.13\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErF3\n_chemical_formula_sum 'Er4 F12'\n_cell_volume 199.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er12 1 0.96 0.64 0.75 1.0\n Er Er13 1 0.46 0.86 0.25 1.0\n Er Er14 1 0.54 0.14 0.75 1.0\n Er Er15 1 0.04 0.36 0.25 1.0\n F F0 1 0.35 0.16 0.44 1.0\n F F1 1 0.85 0.34 0.56 1.0\n F F2 1 0.15 0.66 0.06 1.0\n F F3 1 0.65 0.84 0.94 1.0\n F F4 1 0.63 0.54 0.25 1.0\n F F5 1 0.13 0.96 0.75 1.0\n F F6 1 0.87 0.04 0.25 1.0\n F F7 1 0.37 0.46 0.75 1.0\n F F8 1 0.35 0.16 0.06 1.0\n F F9 1 0.85 0.34 0.94 1.0\n F F10 1 0.15 0.66 0.44 1.0\n F F11 1 0.65 0.84 0.56 1.0\n", + "zmatrix": "Er\nEr 1 4.4\nEr 1 3.7 2 88\nEr 2 3.7 3 51 1 180\nF 4 2.3 3 19 2 114\nF 1 2.3 3 37 5 -45\nF 4 2.3 2 37 5 -147\nF 1 2.3 6 126 3 -42\nF 2 2.2 6 31 7 -40\nF 8 2.9 2 53 1 -161\nF 6 2.8 5 62 9 -82\nF 3 2.2 6 75 5 -82\nF 4 2.3 5 67 11 23\nF 1 2.3 3 37 6 -134\nF 4 2.3 2 37 7 -134\nF 1 2.3 2 19 8 -17", + "mbid": "mb-log-kvrh-00047", + "atom_sequences": "Er Er Er Er F F F F F F F F F F F F", + "atom_sequences_plusplus": "Er Er Er Er F F F F F F F F F F F F 4.74 6.13 6.85 90 90 90", + "crystal_text_llm": "4.7 6.1 6.9\n90 90 90\nEr\n0.96 0.64 0.75\nEr\n0.46 0.86 0.25\nEr\n0.54 0.14 0.75\nEr\n0.04 0.36 0.25\nF\n0.35 0.16 0.44\nF\n0.85 0.34 0.56\nF\n0.15 0.66 0.06\nF\n0.65 0.84 0.94\nF\n0.63 0.54 0.25\nF\n0.13 0.96 0.75\nF\n0.87 0.04 0.25\nF\n0.37 0.46 0.75\nF\n0.35 0.16 0.06\nF\n0.85 0.34 0.94\nF\n0.15 0.66 0.44\nF\n0.65 0.84 0.56", + "slices": "Er Er Er Er F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 15 o o o 0 7 o o o 0 11 + o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 7 o o - 1 15 o o o 1 8 o o o 1 10 o + o 2 9 o - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 10 o o o 5 9 + - o 5 14 + o o 5 13 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 9 o o - 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 7 11 o o o 7 8 o o + 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 8 12 o o o 9 15 - o o 9 15 o o o 9 14 o o o 9 12 o + + 9 13 - + o 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o " + }, + { + "local_env": "C2/m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nPd (2g) [O][Pd]([O])([O])([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]\nO (4j) [Li][Pd]O[Pd].[Li][Li].[Li]", + "composition": "Li4O6Pd2", + "cif_symmetrized": "data_Li2PdO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.19\n_cell_length_b 9.01\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2PdO3\n_chemical_formula_sum 'Li8 Pd4 O12'\n_cell_volume 227.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.17 0.5 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Li Li2 2 0.0 0.5 0.5 1.0\n Pd Pd3 4 0.0 0.33 0.0 1.0\n O O4 8 0.25 0.17 0.23 1.0\n O O5 4 0.23 0.5 0.24 1.0\n", + "cif_p1": "data_Li2PdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.2\n_cell_length_c 5.14\n_cell_angle_alpha 80.5\n_cell_angle_beta 99.5\n_cell_angle_gamma 59.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PdO3\n_chemical_formula_sum 'Li4 Pd2 O6'\n_cell_volume 113.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Li Li1 1 0.17 0.17 0.5 1.0\n Li Li2 1 0.83 0.83 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Pd Pd4 1 0.33 0.33 0.0 1.0\n Pd Pd5 1 0.67 0.67 0.0 1.0\n O O6 1 0.27 0.73 0.76 1.0\n O O7 1 0.08 0.58 0.23 1.0\n O O8 1 0.42 0.92 0.23 1.0\n O O9 1 0.92 0.42 0.77 1.0\n O O10 1 0.58 0.08 0.77 1.0\n O O11 1 0.73 0.27 0.24 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 1 3.0 2 180\nLi 2 3.0 1 121 3 0\nPd 2 3.0 1 60 4 0\nPd 3 3.0 1 60 5 0\nO 1 2.1 2 90 3 -169\nO 5 2.0 2 45 1 -58\nO 6 2.0 3 45 1 58\nO 3 2.1 1 47 7 85\nO 2 2.1 1 47 7 -85\nO 6 2.0 5 43 1 54", + "mbid": "mb-log-kvrh-00049", + "atom_sequences": "Li Li Li Li Pd Pd O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Pd Pd O O O O O O 5.2 5.2 5.14 80 99 59", + "crystal_text_llm": "5.2 5.2 5.1\n80 99 59\nLi\n0.50 0.50 0.50\nLi\n0.17 0.17 0.50\nLi\n0.83 0.83 0.50\nLi\n0.00 0.00 0.00\nPd\n0.33 0.33 0.00\nPd\n0.67 0.67 0.00\nO\n0.27 0.73 0.76\nO\n0.08 0.58 0.23\nO\n0.42 0.92 0.23\nO\n0.92 0.42 0.77\nO\n0.58 0.08 0.77\nO\n0.73 0.27 0.24", + "slices": "Li Li Li Li Pd Pd O O O O O O 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 o o o 1 6 o - o 1 11 - o o 1 9 - o o 1 8 o - o 1 10 o o o 1 7 o o o 2 9 o o o 2 8 o o o 2 10 o + o 2 7 + o o 2 6 + o o 2 11 o + o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 8 o - o 4 9 - o - 4 7 o o o 4 10 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 8 o o o 5 9 o o - 5 7 + o o 5 10 o + - " + }, + { + "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu]", + "composition": "LuO2Rb", + "cif_symmetrized": "data_RbLuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 19.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural RbLuO2\n_chemical_formula_sum 'Rb3 Lu3 O6'\n_cell_volume 198.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.0 1.0\n Lu Lu1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_RbLuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 29.03\n_cell_angle_beta 29.03\n_cell_angle_gamma 29.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLuO2\n_chemical_formula_sum 'Rb1 Lu1 O2'\n_cell_volume 66.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n Lu Lu3 1 0.5 0.5 0.5 1.0\n O O0 1 0.78 0.78 0.78 1.0\n O O1 1 0.22 0.22 0.22 1.0\n", + "zmatrix": "Rb\nLu 1 9.8\nO 2 5.4 1 180\nO 1 4.4 2 0 3 90", + "mbid": "mb-log-kvrh-00052", + "atom_sequences": "Rb Lu O O", + "atom_sequences_plusplus": "Rb Lu O O 6.82 6.82 6.82 29 29 29", + "crystal_text_llm": "6.8 6.8 6.8\n29 29 29\nRb\n0.00 0.00 0.00\nLu\n0.50 0.50 0.50\nO\n0.78 0.78 0.78\nO\n0.22 0.22 0.22", + "slices": "Rb Lu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "C2/m\nAs (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8\nAs (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2\nNb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As]", + "composition": "As4Nb2", + "cif_symmetrized": "data_NbAs2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.45\n_cell_length_b 3.42\n_cell_length_c 7.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbAs2\n_chemical_formula_sum 'Nb4 As8'\n_cell_volume 221.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.16 0.0 0.2 1.0\n As As1 4 0.09 0.5 0.89 1.0\n As As2 4 0.14 0.0 0.53 1.0\n", + "cif_p1": "data_NbAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 7.13\n_cell_angle_alpha 78.79\n_cell_angle_beta 76.14\n_cell_angle_gamma 70.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAs2\n_chemical_formula_sum 'Nb2 As4'\n_cell_volume 110.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.16 0.88 0.8 1.0\n Nb Nb5 1 0.84 0.12 0.2 1.0\n As As0 1 0.86 0.75 0.53 1.0\n As As1 1 0.14 0.25 0.47 1.0\n As As2 1 0.59 0.7 0.11 1.0\n As As3 1 0.41 0.3 0.89 1.0\n", + "zmatrix": "Nb\nNb 1 5.9\nAs 1 2.7 2 44\nAs 2 2.7 3 69 1 0\nAs 2 2.8 3 52 4 96\nAs 1 2.8 4 52 3 -96", + "mbid": "mb-log-kvrh-00057", + "atom_sequences": "Nb Nb As As As As", + "atom_sequences_plusplus": "Nb Nb As As As As 3.42 5.03 7.13 78 76 70", + "crystal_text_llm": "3.4 5.0 7.1\n78 76 70\nNb\n0.16 0.88 0.80\nNb\n0.84 0.12 0.20\nAs\n0.86 0.75 0.53\nAs\n0.14 0.25 0.47\nAs\n0.59 0.70 0.11\nAs\n0.41 0.30 0.89", + "slices": "Nb Nb As As As As 0 2 - o o 0 2 o o o 0 5 o o o 0 5 - + o 0 5 o + o 0 4 - o + 0 4 o o + 0 1 - + + 0 3 o + o 1 4 o - o 1 4 + - o 1 4 o o o 1 2 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 + o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o o - 4 5 + o - 4 5 o + - " + }, + { + "local_env": "P2_1\nAg (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3\nAg (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2\nS (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", + "composition": "Ag4S2", + "cif_symmetrized": "data_Ag2S\n_symmetry_space_group_name_H-M P2_1\n_cell_length_a 4.35\n_cell_length_b 5.9\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 4\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.02 0.48 0.49 1.0\n Ag Ag1 2 0.09 0.55 0.01 1.0\n S S2 2 0.29 0.23 0.8 1.0\n", + "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.9\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag2 1 0.91 0.45 0.01 1.0\n Ag Ag3 1 0.09 0.95 0.99 1.0\n Ag Ag4 1 0.47 0.52 0.49 1.0\n Ag Ag5 1 0.53 0.02 0.51 1.0\n S S0 1 0.51 0.77 0.8 1.0\n S S1 1 0.49 0.27 0.2 1.0\n", + "zmatrix": "Ag\nAg 1 9.0\nAg 1 4.3 2 14\nAg 3 3.0 1 83 2 -171\nS 3 2.4 2 22 4 -108\nS 4 2.4 3 53 1 -24", + "mbid": "mb-log-kvrh-00071", + "atom_sequences": "Ag Ag Ag Ag S S", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S 4.35 5.9 6.37 90 116 90", + "crystal_text_llm": "4.3 5.9 6.4\n90 116 90\nAg\n0.91 0.45 0.01\nAg\n0.09 0.95 0.99\nAg\n0.47 0.52 0.49\nAg\n0.53 0.02 0.51\nS\n0.51 0.77 0.80\nS\n0.49 0.27 0.20", + "slices": "Ag Ag Ag Ag S S 0 5 o o o 0 5 + o o 0 4 o o - 0 2 o o - 0 2 + o o 0 1 + - - 0 1 + o - 1 4 - o o 1 4 o o o 1 3 - + o 1 3 o + + 1 5 o + + 2 5 o o o 2 3 o o o 2 3 o + o 2 4 o o o 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1\nZn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3\nSi (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3", + "composition": "Si2Sr2Zn2", + "cif_symmetrized": "data_SrZnSi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrZnSi\n_chemical_formula_sum 'Sr2 Zn2 Si2'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.25 1.0\n Si Si2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_SrZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnSi\n_chemical_formula_sum 'Sr2 Zn2 Si2'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.5 1.0\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.25 1.0\n Zn Zn3 1 0.67 0.33 0.75 1.0\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 4.5\nZn 1 3.4 2 48\nZn 1 3.4 3 100 2 139\nSi 3 2.5 1 68 2 -69\nSi 4 2.5 1 68 3 70", + "mbid": "mb-log-kvrh-00077", + "atom_sequences": "Sr Sr Zn Zn Si Si", + "atom_sequences_plusplus": "Sr Sr Zn Zn Si Si 4.32 4.32 9.01 90 90 120", + "crystal_text_llm": "4.3 4.3 9.0\n90 90 120\nSr\n0.00 0.00 0.50\nSr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.25\nZn\n0.67 0.33 0.75\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75", + "slices": "Sr Sr Zn Zn Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P-62m\nBi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]\nBi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]\nBa (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]\nNa (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba]", + "composition": "Ba3Bi3Na3", + "cif_symmetrized": "data_BaNaBi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.74\n_cell_length_b 8.74\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural BaNaBi\n_chemical_formula_sum 'Ba3 Na3 Bi3'\n_cell_volume 342.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.42 0.0 1.0\n Na Na1 3 0.0 0.76 0.5 1.0\n Bi Bi2 2 0.33 0.67 0.5 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaNaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.74\n_cell_length_b 8.74\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaBi\n_chemical_formula_sum 'Ba3 Na3 Bi3'\n_cell_volume 342.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.42 0.0 0.0 1.0\n Ba Ba4 1 0.58 0.58 0.0 1.0\n Ba Ba5 1 0.0 0.42 0.0 1.0\n Na Na0 1 0.76 0.0 0.5 1.0\n Na Na1 1 0.0 0.76 0.5 1.0\n Na Na2 1 0.24 0.24 0.5 1.0\n Bi Bi6 1 0.0 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.67 0.5 1.0\n Bi Bi8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 4.5\nBa 2 4.5 1 88\nNa 1 4.0 2 101 3 -138\nNa 3 4.0 2 101 1 138\nNa 2 4.0 1 57 3 51\nBi 6 3.3 1 58 3 40\nBi 5 3.4 6 30 2 -41\nBi 4 3.4 6 30 2 41", + "mbid": "mb-log-kvrh-00090", + "atom_sequences": "Ba Ba Ba Na Na Na Bi Bi Bi", + "atom_sequences_plusplus": "Ba Ba Ba Na Na Na Bi Bi Bi 8.74 8.74 5.17 90 90 120", + "crystal_text_llm": "8.7 8.7 5.2\n90 90 119\nBa\n0.42 0.00 0.00\nBa\n0.58 0.58 0.00\nBa\n0.00 0.42 0.00\nNa\n0.76 0.00 0.50\nNa\n0.00 0.76 0.50\nNa\n0.24 0.24 0.50\nBi\n0.00 0.00 0.00\nBi\n0.33 0.67 0.50\nBi\n0.67 0.33 0.50", + "slices": "Ba Ba Ba Na Na Na Bi Bi Bi 0 4 o - - 0 4 o - o 0 2 o - o 0 2 + o o 0 5 o o - 0 5 o o o 0 6 o o o 0 1 o o o 0 1 o - o 0 7 o - - 0 7 o - o 0 8 o o - 0 8 o o o 0 3 o o - 0 3 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 + o o 1 3 o + - 1 3 o + o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 1 4 + o - 1 4 + o o 1 6 + + o 2 8 - o - 2 8 - o o 2 3 - o - 2 3 - o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 6 o o o 2 7 o o - 2 7 o o o 3 7 o - o 3 8 o o o 3 4 + - o 3 6 + o o 3 6 + o + 3 5 + o o 4 8 - o o 4 6 o + o 4 6 o + + 4 7 o o o 4 5 o + o 5 6 o o o 5 6 o o + 5 7 o o o 5 8 o o o " + }, + { + "local_env": "Cmcm\nAg (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]\nSb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]\nK (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K]", + "composition": "Ag2K4Sb2", + "cif_symmetrized": "data_K2AgSb\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.61\n_cell_length_b 8.38\n_cell_length_c 6.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2AgSb\n_chemical_formula_sum 'K8 Ag4 Sb4'\n_cell_volume 565.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.15 0.75 1.0\n Ag Ag1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.23 0.25 1.0\n", + "cif_p1": "data_K2AgSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.76\n_cell_length_c 6.76\n_cell_angle_alpha 103.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgSb\n_chemical_formula_sum 'K4 Ag2 Sb2'\n_cell_volume 282.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.68 0.02 1.0\n K K1 1 0.75 0.32 0.98 1.0\n K K2 1 0.25 0.02 0.68 1.0\n K K3 1 0.75 0.98 0.32 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Sb Sb6 1 0.25 0.23 0.23 1.0\n Sb Sb7 1 0.75 0.77 0.77 1.0\n", + "zmatrix": "K\nK 1 8.0\nK 2 4.0 1 60\nK 1 4.0 2 60 3 180\nAg 1 4.0 3 30 4 -104\nAg 5 3.2 2 38 3 -119\nSb 6 2.7 5 54 3 70\nSb 6 2.7 2 61 4 -19", + "mbid": "mb-log-kvrh-00097", + "atom_sequences": "K K K K Ag Ag Sb Sb", + "atom_sequences_plusplus": "K K K K Ag Ag Sb Sb 6.36 6.76 6.76 103 90 90", + "crystal_text_llm": "6.4 6.8 6.8\n103 90 90\nK\n0.25 0.68 0.02\nK\n0.75 0.32 0.98\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nSb\n0.25 0.23 0.23\nSb\n0.75 0.77 0.77", + "slices": "K K K K Ag Ag Sb Sb 0 2 o o - 0 2 o + - 0 2 o + o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o + o 0 1 - o - 0 1 o o - 0 7 - o - 0 7 o o - 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 1 2 o o o 1 2 + o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 6 o o + 1 6 + o + 1 5 o o o 1 5 o o + 1 4 + o o 1 4 + o + 2 4 o - o 2 4 o o o 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 o - o 2 5 o o o 2 6 o o o 2 6 o o + 3 5 o o o 3 5 o + o 3 6 o + o 3 6 + + o 3 7 o o - 3 7 o o o 3 4 + o o 3 4 + + o 4 5 - o o 4 5 o o o 4 7 - o o 4 6 o o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Pna2_1\nO (4a) [Al]O[Al].[Na][Na]\nO (4a) [Na][Al]O[Al][Na]\nAl (4a) [O][Al]([O])([O])[O]\nNa (4a) [O][Na].[O].[O].[O].[O]", + "composition": "Al4Na4O8", + "cif_symmetrized": "data_NaAlO2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.46\n_cell_length_b 7.06\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 204.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.07 0.62 0.99 1.0\n Al Al1 4 0.06 0.13 0.0 1.0\n O O2 4 0.03 0.08 0.33 1.0\n O O3 4 0.13 0.67 0.43 1.0\n", + "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.46\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 204.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na8 1 0.49 0.43 0.12 1.0\n Na Na9 1 0.99 0.07 0.62 1.0\n Na Na10 1 0.99 0.57 0.88 1.0\n Na Na11 1 0.49 0.93 0.38 1.0\n Al Al12 1 0.0 0.56 0.37 1.0\n Al Al13 1 0.5 0.44 0.63 1.0\n Al Al14 1 0.5 0.94 0.87 1.0\n Al Al15 1 0.0 0.06 0.13 1.0\n O O0 1 0.93 0.87 0.33 1.0\n O O1 1 0.43 0.13 0.67 1.0\n O O2 1 0.43 0.63 0.83 1.0\n O O3 1 0.93 0.37 0.17 1.0\n O O4 1 0.33 0.53 0.42 1.0\n O O5 1 0.33 0.03 0.08 1.0\n O O6 1 0.83 0.97 0.92 1.0\n O O7 1 0.83 0.47 0.58 1.0\n", + "zmatrix": "Na\nNa 1 4.8\nNa 2 3.3 1 94\nNa 1 3.3 3 54 2 180\nAl 1 3.2 4 61 2 100\nAl 3 3.2 4 41 5 11\nAl 6 3.2 3 61 4 -57\nAl 5 3.2 1 61 6 -113\nO 4 2.4 1 79 6 92\nO 6 1.8 2 65 5 70\nO 6 1.8 7 25 10 13\nO 1 2.4 9 53 2 -50\nO 6 1.8 5 24 1 24\nO 8 1.8 1 44 13 -130\nO 7 1.8 3 44 11 177\nO 6 1.8 3 46 2 -53", + "mbid": "mb-log-kvrh-00098", + "atom_sequences": "Na Na Na Na Al Al Al Al O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Al Al Al Al O O O O O O O O 5.29 5.46 7.06 90 90 90", + "crystal_text_llm": "5.3 5.5 7.1\n90 90 90\nNa\n0.49 0.43 0.12\nNa\n0.99 0.07 0.62\nNa\n0.99 0.57 0.88\nNa\n0.49 0.93 0.38\nAl\n0.00 0.56 0.37\nAl\n0.50 0.44 0.63\nAl\n0.50 0.94 0.87\nAl\n0.00 0.06 0.13\nO\n0.93 0.87 0.33\nO\n0.43 0.13 0.67\nO\n0.43 0.63 0.83\nO\n0.93 0.37 0.17\nO\n0.33 0.53 0.42\nO\n0.33 0.03 0.08\nO\n0.83 0.97 0.92\nO\n0.83 0.47 0.58", + "slices": "Na Na Na Na Al Al Al Al O O O O O O O O 0 13 o o o 0 10 o o - 0 12 o o o 0 11 o o o 1 8 o - o 1 14 o - o 1 15 o o o 1 9 + o o 2 15 o o o 2 11 o o + 2 14 o o o 2 10 + o o 3 12 o o o 3 13 o + o 3 9 o + o 3 8 o o o 4 11 - o o 4 15 - o o 4 8 - o o 4 12 o o o 5 9 o o o 5 12 o o o 5 10 o o o 5 15 o o o 6 10 o o o 6 9 o + o 6 13 o + + 6 14 o o o 7 14 - - - 7 8 - - o 7 11 - o o 7 13 o o o " + }, + { + "local_env": "Immm\nBa (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3\nBa (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1\nSn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]\nAl (2j) [Al][Al]([Sn])[Sn]", + "composition": "Al2Ba3Sn2", + "cif_symmetrized": "data_Ba3(AlSn)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.63\n_cell_length_b 5.28\n_cell_length_c 20.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ba3(AlSn)2\n_chemical_formula_sum 'Ba6 Al4 Sn4'\n_cell_volume 509.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.18 1.0\n Ba Ba1 2 0.0 0.5 0.5 1.0\n Al Al2 4 0.0 0.5 0.06 1.0\n Sn Sn3 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ba3(AlSn)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 5.28\n_cell_length_c 11.0\n_cell_angle_alpha 103.88\n_cell_angle_beta 102.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(AlSn)2\n_chemical_formula_sum 'Ba3 Al2 Sn2'\n_cell_volume 254.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.5 0.0 0.0 1.0\n Ba Ba5 1 0.82 0.82 0.64 1.0\n Ba Ba6 1 0.18 0.18 0.36 1.0\n Al Al0 1 0.94 0.44 0.88 1.0\n Al Al1 1 0.06 0.56 0.12 1.0\n Sn Sn2 1 0.36 0.36 0.73 1.0\n Sn Sn3 1 0.64 0.64 0.27 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nBa 1 4.4 2 38\nAl 2 3.6 3 91 1 -127\nAl 3 3.6 1 54 2 79\nSn 4 2.8 2 67 3 -33\nSn 5 2.8 3 67 2 33", + "mbid": "mb-log-kvrh-00102", + "atom_sequences": "Ba Ba Ba Al Al Sn Sn", + "atom_sequences_plusplus": "Ba Ba Ba Al Al Sn Sn 4.63 5.28 11.0 103 102 90", + "crystal_text_llm": "4.6 5.3 11.0\n103 102 89\nBa\n0.50 0.00 0.00\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nAl\n0.94 0.44 0.88\nAl\n0.06 0.56 0.12\nSn\n0.36 0.36 0.73\nSn\n0.64 0.64 0.27", + "slices": "Ba Ba Ba Al Al Sn Sn 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 6 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Ibam\nAl (2a) [P][Al]([P])([P])[P]\nNa (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]\nK (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]\nP (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K]", + "composition": "Al2K4Na2P4", + "cif_symmetrized": "data_K2NaAlP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.67\n_cell_length_b 14.7\n_cell_length_c 6.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural K2NaAlP2\n_chemical_formula_sum 'K8 Na4 Al4 P8'\n_cell_volume 619.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.24 0.32 0.0 1.0\n Na Na1 4 0.0 0.5 0.25 1.0\n Al Al2 4 0.0 0.0 0.25 1.0\n P P3 8 0.2 0.09 0.0 1.0\n", + "cif_p1": "data_K2NaAlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32\n_cell_length_b 6.67\n_cell_length_c 8.67\n_cell_angle_alpha 112.62\n_cell_angle_beta 111.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2NaAlP2\n_chemical_formula_sum 'K4 Na2 Al2 P4'\n_cell_volume 309.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K8 1 0.82 0.08 0.65 1.0\n K K9 1 0.18 0.92 0.35 1.0\n K K10 1 0.68 0.43 0.35 1.0\n K K11 1 0.32 0.57 0.65 1.0\n Na Na0 1 0.25 0.5 0.0 1.0\n Na Na1 1 0.75 0.5 0.0 1.0\n Al Al2 1 0.75 0.0 0.0 1.0\n Al Al3 1 0.25 0.0 0.0 1.0\n P P4 1 0.09 0.29 0.18 1.0\n P P5 1 0.59 0.89 0.18 1.0\n P P6 1 0.41 0.11 0.82 1.0\n P P7 1 0.91 0.71 0.82 1.0\n", + "zmatrix": "K\nK 1 7.6\nK 1 4.0 2 28\nK 3 3.8 2 56 1 0\nNa 2 3.4 3 49 4 -133\nNa 5 3.2 3 63 2 126\nAl 6 3.3 3 62 5 -106\nAl 7 3.2 5 47 3 91\nP 8 2.5 5 58 3 81\nP 5 2.9 6 57 2 24\nP 1 3.4 4 56 9 -113\nP 4 3.4 3 56 1 69", + "mbid": "mb-log-kvrh-00117", + "atom_sequences": "K K K K Na Na Al Al P P P P", + "atom_sequences_plusplus": "K K K K Na Na Al Al P P P P 6.32 6.67 8.67 112 111 90", + "crystal_text_llm": "6.3 6.7 8.7\n112 111 90\nK\n0.82 0.08 0.65\nK\n0.18 0.92 0.35\nK\n0.68 0.43 0.35\nK\n0.32 0.57 0.65\nNa\n0.25 0.50 0.00\nNa\n0.75 0.50 0.00\nAl\n0.75 0.00 0.00\nAl\n0.25 0.00 0.00\nP\n0.09 0.29 0.18\nP\n0.59 0.89 0.18\nP\n0.41 0.11 0.82\nP\n0.91 0.71 0.82", + "slices": "K K K K Na Na Al Al P P P P 0 9 o - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 + - o 0 6 o o + 0 11 o o o 0 11 o - o 0 5 o o + 0 10 o o o 0 10 + o o 0 7 + o + 0 8 + o + 0 4 + o + 1 9 - o o 1 9 o o o 1 5 - o o 1 11 - o - 1 8 o + o 1 8 o o o 1 6 - + o 1 4 o o o 1 3 o o o 1 3 o + o 1 7 o + o 1 10 o + o 2 7 o o o 2 10 o o - 2 8 o o o 2 8 + o o 2 9 o o o 2 9 o - o 2 4 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o o o 2 11 o o o 3 8 o o o 3 4 o o + 3 10 o + o 3 10 o o o 3 7 o + + 3 11 - o o 3 11 o o o 3 5 o o + 3 6 o + + 3 9 o o + 4 8 o o o 4 7 o + o 4 7 o o o 4 11 - o - 4 5 - o o 4 5 o o o 4 10 o o - 4 9 o o o 5 10 o o - 5 6 o + o 5 6 o o o 5 9 o o o 5 8 + o o 5 11 o o - 6 9 o - o 6 10 o o - 6 11 o - - 6 8 + o o 7 11 - - - 7 8 o o o 7 9 o - o 7 10 o o - " + }, + { + "local_env": "R-3m\nK (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Y]O[Y].[K][K].[K].[Y]", + "composition": "KO2Y", + "cif_symmetrized": "data_KYO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 18.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural KYO2\n_chemical_formula_sum 'K3 Y3 O6'\n_cell_volume 198.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.0 1.0\n Y Y1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_KYO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.58\n_cell_length_b 6.58\n_cell_length_c 6.58\n_cell_angle_alpha 30.76\n_cell_angle_beta 30.76\n_cell_angle_gamma 30.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYO2\n_chemical_formula_sum 'K1 Y1 O2'\n_cell_volume 66.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.0 0.0 1.0\n Y Y3 1 0.5 0.5 0.5 1.0\n O O0 1 0.23 0.23 0.23 1.0\n O O1 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "K\nY 1 9.4\nO 1 4.3 2 0\nO 2 5.1 3 180 1 90", + "mbid": "mb-log-kvrh-00120", + "atom_sequences": "K Y O O", + "atom_sequences_plusplus": "K Y O O 6.58 6.58 6.58 30 30 30", + "crystal_text_llm": "6.6 6.6 6.6\n30 30 30\nK\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.23 0.23 0.23\nO\n0.77 0.77 0.77", + "slices": "K Y O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "I-4\nAs (1a) [O][As]([O])[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[As]", + "composition": "AsBO4", + "cif_symmetrized": "data_BAsO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B2 As2 O8'\n_cell_volume 144.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.0 0.5 0.75 1.0\n As As1 2 0.0 0.0 0.0 1.0\n O O2 8 0.16 0.28 0.87 1.0\n", + "cif_p1": "data_BAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.73\n_cell_angle_alpha 119.02\n_cell_angle_beta 119.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B1 As1 O4'\n_cell_volume 72.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.75 0.5 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O1 1 0.14 0.71 0.73 1.0\n O O2 1 0.29 0.41 0.27 1.0\n O O3 1 0.59 0.02 0.73 1.0\n O O4 1 0.98 0.86 0.27 1.0\n", + "zmatrix": "B\nAs 1 2.9\nO 1 1.5 2 87\nO 1 1.5 2 29 3 136\nO 2 3.1 4 79 3 -78\nO 4 3.8 1 92 2 163", + "mbid": "mb-log-kvrh-00124", + "atom_sequences": "B As O O O O", + "atom_sequences_plusplus": "B As O O O O 4.59 4.59 4.73 119 119 90", + "crystal_text_llm": "4.6 4.6 4.7\n119 119 90\nB\n0.25 0.75 0.50\nAs\n0.00 0.00 0.00\nO\n0.14 0.71 0.73\nO\n0.29 0.41 0.27\nO\n0.59 0.02 0.73\nO\n0.98 0.86 0.27", + "slices": "B As O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o " + }, + { + "local_env": "Cmcm\nAu (2a) [S][Au][S]\nS (2c) [Au]S[Au]\nRb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S]", + "composition": "Au2Rb2S2", + "cif_symmetrized": "data_RbAuS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.74\n_cell_length_b 8.16\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural RbAuS\n_chemical_formula_sum 'Rb4 Au4 S4'\n_cell_volume 390.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.38 0.25 1.0\n Au Au1 4 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_RbAuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAuS\n_chemical_formula_sum 'Rb2 Au2 S2'\n_cell_volume 195.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.62 0.38 0.25 1.0\n Rb Rb3 1 0.38 0.62 0.75 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n S S0 1 0.19 0.81 0.25 1.0\n S S1 1 0.81 0.19 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nAu 1 3.9 2 105\nAu 3 3.5 1 63 2 -30\nS 1 3.6 2 60 3 62\nS 2 3.6 1 60 4 90", + "mbid": "mb-log-kvrh-00126", + "atom_sequences": "Rb Rb Au Au S S", + "atom_sequences_plusplus": "Rb Rb Au Au S S 5.29 5.29 7.1 90 90 100", + "crystal_text_llm": "5.3 5.3 7.1\n90 90 100\nRb\n0.62 0.38 0.25\nRb\n0.38 0.62 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.19 0.81 0.25\nS\n0.81 0.19 0.75", + "slices": "Rb Rb Au Au S S 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 o o o 0 5 o o - 0 5 o o o 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + + + 1 5 - o o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 o o + 2 5 - o - 2 4 o - o 3 5 - o o 3 4 o - o " + }, + { + "local_env": "P-62m\nAs (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]\nCa (3f) [As]1[As][Ca]1.[As][As].[As].[As]\nCa (3g) [As]1[As][Ca]1.[As].[As].[As].[As]\nAs (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2", + "composition": "As6Ca6", + "cif_symmetrized": "data_CaAs\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.92\n_cell_length_b 7.92\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural CaAs\n_chemical_formula_sum 'Ca6 As6'\n_cell_volume 321.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.32 0.0 1.0\n Ca Ca1 3 0.0 0.65 0.5 1.0\n As As2 4 0.33 0.67 0.22 1.0\n As As3 2 0.0 0.0 0.29 1.0\n", + "cif_p1": "data_CaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92\n_cell_length_b 7.92\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs\n_chemical_formula_sum 'Ca6 As6'\n_cell_volume 321.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.32 0.0 0.0 1.0\n Ca Ca1 1 0.68 0.68 0.0 1.0\n Ca Ca2 1 0.0 0.32 0.0 1.0\n Ca Ca3 1 0.65 0.0 0.5 1.0\n Ca Ca4 1 0.35 0.35 0.5 1.0\n Ca Ca5 1 0.0 0.65 0.5 1.0\n As As6 1 0.0 0.0 0.29 1.0\n As As7 1 0.0 0.0 0.71 1.0\n As As8 1 0.33 0.67 0.22 1.0\n As As9 1 0.33 0.67 0.78 1.0\n As As10 1 0.67 0.33 0.78 1.0\n As As11 1 0.67 0.33 0.22 1.0\n", + "zmatrix": "Ca\nCa 1 4.7\nCa 1 4.3 2 62\nCa 1 4.0 2 88 3 -132\nCa 2 4.0 1 54 3 68\nCa 3 4.0 5 68 2 -105\nAs 3 3.0 1 44 5 -64\nAs 7 2.5 5 65 1 133\nAs 2 3.0 3 39 5 -69\nAs 5 3.1 6 43 9 104\nAs 5 3.1 4 43 10 4\nAs 2 3.0 1 39 5 69", + "mbid": "mb-log-kvrh-00139", + "atom_sequences": "Ca Ca Ca Ca Ca Ca As As As As As As", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca As As As As As As 7.92 7.92 5.92 90 90 120", + "crystal_text_llm": "7.9 7.9 5.9\n90 90 119\nCa\n0.32 0.00 0.00\nCa\n0.68 0.68 0.00\nCa\n0.00 0.32 0.00\nCa\n0.65 0.00 0.50\nCa\n0.35 0.35 0.50\nCa\n0.00 0.65 0.50\nAs\n0.00 0.00 0.29\nAs\n0.00 0.00 0.71\nAs\n0.33 0.67 0.22\nAs\n0.33 0.67 0.78\nAs\n0.67 0.33 0.78\nAs\n0.67 0.33 0.22", + "slices": "Ca Ca Ca Ca Ca Ca As As As As As As 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o o o 4 11 o o o 4 10 o o o 5 11 - o o 5 10 - o o 5 6 o + o 5 7 o + o 5 8 o o o 5 9 o o o 6 7 o o - 6 7 o o o 8 9 o o - 8 9 o o o 10 11 o o o 10 11 o o + " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]\nNa (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]\nBa (6h) [N][Ba][N]", + "composition": "Ba6N2Na2", + "cif_symmetrized": "data_Ba3NaN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 8.52\n_cell_length_b 8.52\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ba3NaN\n_chemical_formula_sum 'Ba6 Na2 N2'\n_cell_volume 440.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 6 0.14 0.29 0.75 1.0\n Na Na1 2 0.33 0.67 0.25 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba3NaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 8.52\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaN\n_chemical_formula_sum 'Ba6 Na2 N2'\n_cell_volume 440.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.86 0.71 0.25 1.0\n Ba Ba5 1 0.71 0.86 0.75 1.0\n Ba Ba6 1 0.86 0.14 0.25 1.0\n Ba Ba7 1 0.14 0.86 0.75 1.0\n Ba Ba8 1 0.14 0.29 0.75 1.0\n Ba Ba9 1 0.29 0.14 0.25 1.0\n Na Na2 1 0.67 0.33 0.75 1.0\n Na Na3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 1 4.8 2 117\nBa 2 4.8 1 117 3 -112\nBa 2 4.8 4 60 1 -73\nBa 5 4.1 3 35 1 89\nNa 5 4.3 2 55 6 59\nNa 1 4.3 6 55 2 -59\nN 6 2.8 5 42 7 129\nN 6 2.8 9 79 8 -93", + "mbid": "mb-log-kvrh-00141", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Na Na N N", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Na Na N N 8.52 8.52 7.0 90 90 120", + "crystal_text_llm": "8.5 8.5 7.0\n90 90 119\nBa\n0.86 0.71 0.25\nBa\n0.71 0.86 0.75\nBa\n0.86 0.14 0.25\nBa\n0.14 0.86 0.75\nBa\n0.14 0.29 0.75\nBa\n0.29 0.14 0.25\nNa\n0.67 0.33 0.75\nNa\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", + "slices": "Ba Ba Ba Ba Ba Ba Na Na N N 0 9 + + o 0 8 + + o 0 6 o o o 0 6 o o - 0 7 + o o 0 7 o o o 1 8 + + o 1 9 + + + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o o o 2 9 + o o 2 8 + o o 2 6 o o o 2 6 o o - 2 7 + o o 2 7 o - o 3 8 o + o 3 9 o + + 3 6 o + o 3 6 - o o 3 7 o o + 3 7 o o o 4 8 o o o 4 9 o o + 4 6 o o o 4 6 - o o 4 7 o o + 4 7 o o o 5 9 o o o 5 8 o o o 5 6 o o o 5 6 o o - 5 7 o - o 5 7 o o o " + }, + { + "local_env": "R-3m\nTl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]\nSb (1b) F[Sb](F)F.[F].[F].[F]\nF (6h) F[Sb](F)F", + "composition": "F6SbTl", + "cif_symmetrized": "data_TlSbF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlSbF6\n_chemical_formula_sum 'Tl3 Sb3 F18'\n_cell_volume 439.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 0.0 0.0 0.0 1.0\n Sb Sb1 3 0.0 0.0 0.5 1.0\n F F2 18 0.11 0.55 0.31 1.0\n", + "cif_p1": "data_TlSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 96.9\n_cell_angle_beta 96.9\n_cell_angle_gamma 96.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbF6\n_chemical_formula_sum 'Tl1 Sb1 F6'\n_cell_volume 146.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl7 1 0.0 0.0 0.0 1.0\n Sb Sb6 1 0.5 0.5 0.5 1.0\n F F0 1 0.75 0.75 0.42 1.0\n F F1 1 0.75 0.42 0.75 1.0\n F F2 1 0.25 0.58 0.25 1.0\n F F3 1 0.25 0.25 0.58 1.0\n F F4 1 0.58 0.25 0.25 1.0\n F F5 1 0.42 0.75 0.75 1.0\n", + "zmatrix": "Tl\nSb 1 4.0\nF 2 1.9 1 126\nF 2 1.9 3 89 1 136\nF 2 1.9 3 91 1 -44\nF 2 1.9 5 89 4 -6\nF 2 1.9 5 89 6 89\nF 2 1.9 4 89 3 -89", + "mbid": "mb-log-kvrh-00142", + "atom_sequences": "Tl Sb F F F F F F", + "atom_sequences_plusplus": "Tl Sb F F F F F F 5.31 5.31 5.31 96 96 96", + "crystal_text_llm": "5.3 5.3 5.3\n96 96 96\nTl\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nF\n0.75 0.75 0.42\nF\n0.75 0.42 0.75\nF\n0.25 0.58 0.25\nF\n0.25 0.25 0.58\nF\n0.58 0.25 0.25\nF\n0.42 0.75 0.75", + "slices": "Tl Sb F F F F F F 0 7 - - - 0 7 o - - 0 3 - - - 0 3 - o - 0 2 - - - 0 2 - - o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "R-3m\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nTi (1b) F[Ti](F)(F)(F)(F)F\nF (6h) F[Ti](F)F", + "composition": "BaF6Ti", + "cif_symmetrized": "data_BaTiF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.54\n_cell_length_b 7.54\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural BaTiF6\n_chemical_formula_sum 'Ba3 Ti3 F18'\n_cell_volume 361.63\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Ti Ti1 3 0.0 0.0 0.5 1.0\n F F2 18 0.1 0.55 0.32 1.0\n", + "cif_p1": "data_BaTiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 97.96\n_cell_angle_beta 97.96\n_cell_angle_gamma 97.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiF6\n_chemical_formula_sum 'Ba1 Ti1 F6'\n_cell_volume 120.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.5 0.5 0.5 1.0\n F F0 1 0.42 0.77 0.77 1.0\n F F1 1 0.77 0.77 0.42 1.0\n F F2 1 0.58 0.23 0.23 1.0\n F F3 1 0.23 0.58 0.23 1.0\n F F4 1 0.23 0.23 0.58 1.0\n F F5 1 0.77 0.42 0.77 1.0\n", + "zmatrix": "Ba\nTi 1 3.7\nF 2 1.9 1 127\nF 2 1.9 3 87 1 136\nF 2 1.9 4 93 1 44\nF 2 1.9 5 87 4 92\nF 2 1.9 5 87 6 88\nF 2 1.9 3 87 4 88", + "mbid": "mb-log-kvrh-00156", + "atom_sequences": "Ba Ti F F F F F F", + "atom_sequences_plusplus": "Ba Ti F F F F F F 4.99 4.99 4.99 97 97 97", + "crystal_text_llm": "5.0 5.0 5.0\n97 97 97\nBa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nF\n0.42 0.77 0.77\nF\n0.77 0.77 0.42\nF\n0.58 0.23 0.23\nF\n0.23 0.58 0.23\nF\n0.23 0.23 0.58\nF\n0.77 0.42 0.77", + "slices": "Ba Ti F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 2 o o o 1 4 o o o 1 7 o o o 1 3 o o o " + }, + { + "local_env": "R-3\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nSn (1b) F[Sn](F)(F)F.[F].[F]\nF (6f) F[Sn](F)F", + "composition": "BaF6Sn", + "cif_symmetrized": "data_BaSnF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.61\n_cell_length_b 7.61\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural BaSnF6\n_chemical_formula_sum 'Ba3 Sn3 F18'\n_cell_volume 377.97\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.0 0.5 1.0\n F F2 18 0.08 0.85 0.66 1.0\n", + "cif_p1": "data_BaSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 5.06\n_cell_angle_alpha 97.47\n_cell_angle_beta 97.47\n_cell_angle_gamma 97.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSnF6\n_chemical_formula_sum 'Ba1 Sn1 F6'\n_cell_volume 125.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.5 1.0\n F F0 1 0.43 0.82 0.75 1.0\n F F1 1 0.82 0.75 0.43 1.0\n F F2 1 0.25 0.57 0.18 1.0\n F F3 1 0.18 0.25 0.57 1.0\n F F4 1 0.57 0.18 0.25 1.0\n F F5 1 0.75 0.43 0.82 1.0\n", + "zmatrix": "Ba\nSn 1 3.8\nF 2 2.0 1 128\nF 2 2.0 3 86 1 137\nF 2 2.0 3 94 4 -94\nF 2 2.0 5 86 3 94\nF 2 2.0 5 86 6 86\nF 2 2.0 3 86 4 86", + "mbid": "mb-log-kvrh-00157", + "atom_sequences": "Ba Sn F F F F F F", + "atom_sequences_plusplus": "Ba Sn F F F F F F 5.06 5.06 5.06 97 97 97", + "crystal_text_llm": "5.1 5.1 5.1\n97 97 97\nBa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nF\n0.43 0.82 0.75\nF\n0.82 0.75 0.43\nF\n0.25 0.57 0.18\nF\n0.18 0.25 0.57\nF\n0.57 0.18 0.25\nF\n0.75 0.43 0.82", + "slices": "Ba Sn F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 1 7 o o o 1 3 o o o " + }, + { + "local_env": "Pnma\nTe (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]\nNa (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]\nLi (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na]", + "composition": "Li4Na4Te4", + "cif_symmetrized": "data_NaLiTe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.74\n_cell_length_b 4.61\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NaLiTe\n_chemical_formula_sum 'Na4 Li4 Te4'\n_cell_volume 298.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.02 0.25 0.82 1.0\n Li Li1 4 0.14 0.25 0.43 1.0\n Te Te2 4 0.22 0.75 0.61 1.0\n", + "cif_p1": "data_NaLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.74\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiTe\n_chemical_formula_sum 'Na4 Li4 Te4'\n_cell_volume 298.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.75 0.48 0.68 1.0\n Na Na5 1 0.25 0.02 0.18 1.0\n Na Na6 1 0.75 0.98 0.82 1.0\n Na Na7 1 0.25 0.52 0.32 1.0\n Li Li0 1 0.25 0.64 0.93 1.0\n Li Li1 1 0.25 0.14 0.57 1.0\n Li Li2 1 0.75 0.36 0.07 1.0\n Li Li3 1 0.75 0.86 0.43 1.0\n Te Te8 1 0.25 0.78 0.61 1.0\n Te Te9 1 0.25 0.28 0.89 1.0\n Te Te10 1 0.75 0.72 0.11 1.0\n Te Te11 1 0.75 0.22 0.39 1.0\n", + "zmatrix": "Na\nNa 1 6.0\nNa 1 4.0 2 141\nNa 1 3.9 2 41 3 0\nLi 1 3.3 3 59 4 -88\nLi 2 3.4 4 57 1 37\nLi 4 3.3 2 59 6 125\nLi 3 3.4 1 57 4 -37\nTe 8 2.8 5 28 4 53\nTe 5 2.9 6 32 1 -111\nTe 7 2.9 8 32 4 111\nTe 6 2.8 7 28 1 -53", + "mbid": "mb-log-kvrh-00159", + "atom_sequences": "Na Na Na Na Li Li Li Li Te Te Te Te", + "atom_sequences_plusplus": "Na Na Na Na Li Li Li Li Te Te Te Te 4.61 7.74 8.37 90 90 90", + "crystal_text_llm": "4.6 7.7 8.4\n90 90 90\nNa\n0.75 0.48 0.68\nNa\n0.25 0.02 0.18\nNa\n0.75 0.98 0.82\nNa\n0.25 0.52 0.32\nLi\n0.25 0.64 0.93\nLi\n0.25 0.14 0.57\nLi\n0.75 0.36 0.07\nLi\n0.75 0.86 0.43\nTe\n0.25 0.78 0.61\nTe\n0.25 0.28 0.89\nTe\n0.75 0.72 0.11\nTe\n0.75 0.22 0.39", + "slices": "Na Na Na Na Li Li Li Li Te Te Te Te 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 6 o o + 0 7 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 7 - - o 1 7 o - o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 9 o o - 1 5 o o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 9 o + o 2 9 + + o 2 7 o o o 2 10 o o + 2 6 o + + 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 5 o o o 3 4 o o - 3 8 o o o 4 6 - o + 4 6 o o + 4 10 - o + 4 10 o o + 4 9 o o o 4 8 o o o 5 7 - - o 5 7 o - o 5 11 - o o 5 11 o o o 5 8 o - o 5 9 o o o 6 9 o o - 6 9 + o - 6 11 o o o 6 10 o o o 7 8 o o o 7 8 + o o 7 10 o o o 7 11 o + o " + }, + { + "local_env": "Cmcm\nCu (2b) [Cu]1[P][Cu]21[Cu][P]2\nP (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]\nNa (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na]", + "composition": "Cu2Na4P2", + "cif_symmetrized": "data_Na2CuP\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.69\n_cell_length_b 6.94\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Na2CuP\n_chemical_formula_sum 'Na8 Cu4 P4'\n_cell_volume 316.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.17 0.14 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n P P2 4 0.0 0.24 0.25 1.0\n", + "cif_p1": "data_Na2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 102.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuP\n_chemical_formula_sum 'Na4 Cu2 P2'\n_cell_volume 158.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.68 0.03 1.0\n Na Na1 1 0.75 0.32 0.97 1.0\n Na Na2 1 0.25 0.03 0.68 1.0\n Na Na3 1 0.75 0.97 0.32 1.0\n Cu Cu6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.5 0.5 1.0\n P P4 1 0.75 0.76 0.76 1.0\n P P5 1 0.25 0.24 0.24 1.0\n", + "zmatrix": "Na\nNa 1 6.6\nNa 2 3.3 1 60\nNa 1 3.3 2 60 3 180\nCu 1 3.3 2 0 4 -10\nCu 5 2.6 1 66 3 -41\nP 5 2.2 2 61 4 -20\nP 5 2.2 6 54 3 71", + "mbid": "mb-log-kvrh-00169", + "atom_sequences": "Na Na Na Na Cu Cu P P", + "atom_sequences_plusplus": "Na Na Na Na Cu Cu P P 5.25 5.56 5.56 102 90 90", + "crystal_text_llm": "5.2 5.6 5.6\n102 90 90\nNa\n0.25 0.68 0.03\nNa\n0.75 0.32 0.97\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nP\n0.75 0.76 0.76\nP\n0.25 0.24 0.24", + "slices": "Na Na Na Na Cu Cu P P 0 5 o o - 0 5 o o o 0 1 - o - 0 1 o o - 0 6 - o - 0 6 o o - 0 3 - o o 0 3 o o o 0 4 o o - 0 4 o o o 0 2 o o - 0 2 o + - 0 2 o + o 0 7 o o o 0 7 o + o 1 2 o o o 1 2 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 4 o o + 1 6 o - o 1 6 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 + o o 1 5 + o + 2 5 o - o 2 5 o o o 2 3 - - o 2 3 o - o 2 6 - - o 2 6 o - o 2 4 o - o 2 4 o o o 2 7 o o o 2 7 o o + 3 4 o o o 3 4 o + o 3 7 o + o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 + o o 3 5 + + o 4 7 o o o 4 5 o o o 4 5 + o o 4 6 o o o 5 6 - o o 5 7 o o o " + }, + { + "local_env": "Immm\nAu (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]\nAu (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]\nK (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K]", + "composition": "Au3K2", + "cif_symmetrized": "data_K2Au3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.97\n_cell_length_b 5.61\n_cell_length_c 10.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural K2Au3\n_chemical_formula_sum 'K4 Au6'\n_cell_volume 284.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.31 1.0\n Au Au1 4 0.0 0.25 0.0 1.0\n Au Au2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_K2Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.61\n_cell_length_c 6.33\n_cell_angle_alpha 116.32\n_cell_angle_beta 113.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Au3\n_chemical_formula_sum 'K2 Au3'\n_cell_volume 142.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.19 0.69 0.39 1.0\n K K1 1 0.81 0.31 0.61 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n Au Au3 1 0.5 0.25 1.0 1.0\n Au Au4 1 0.5 0.75 0.0 1.0\n", + "zmatrix": "K\nK 1 3.9\nAu 1 3.4 2 65\nAu 2 3.5 1 90 3 -90\nAu 1 3.5 3 90 2 90", + "mbid": "mb-log-kvrh-00172", + "atom_sequences": "K K Au Au Au", + "atom_sequences_plusplus": "K K Au Au Au 4.97 5.61 6.33 116 113 90", + "crystal_text_llm": "5.0 5.6 6.3\n116 113 89\nK\n0.19 0.69 0.39\nK\n0.81 0.31 0.61\nAu\n0.00 0.00 0.00\nAu\n0.50 0.25 1.00\nAu\n0.50 0.75 0.00", + "slices": "K K Au Au Au 0 2 o o o 0 2 o + o 0 2 o + + 0 2 + + + 0 3 - o - 0 3 o o - 0 3 o + o 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o o + 1 2 o o o 1 2 + o o 1 2 + o + 1 2 + + + 1 3 o o - 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o + 1 4 + o + 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o o + 3 4 o - + " + }, + { + "local_env": "P4/mmm\nBa (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1\nPd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4\nP (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P]", + "composition": "BaP2Pd2", + "cif_symmetrized": "data_Ba(PPd)2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba(PPd)2\n_chemical_formula_sum 'Ba1 P2 Pd2'\n_cell_volume 106.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n P P1 2 0.5 0.5 0.29 1.0\n Pd Pd2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ba(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(PPd)2\n_chemical_formula_sum 'Ba1 P2 Pd2'\n_cell_volume 106.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n P P0 1 0.5 0.5 0.71 1.0\n P P1 1 0.5 0.5 0.29 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nP 1 5.1\nP 2 2.4 1 37\nPd 2 2.5 3 61 1 45\nPd 2 2.5 3 61 4 -90", + "mbid": "mb-log-kvrh-00173", + "atom_sequences": "Ba P P Pd Pd", + "atom_sequences_plusplus": "Ba P P Pd Pd 4.31 4.31 5.73 90 90 90", + "crystal_text_llm": "4.3 4.3 5.7\n90 90 90\nBa\n0.00 0.00 0.00\nP\n0.50 0.50 0.71\nP\n0.50 0.50 0.29\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50", + "slices": "Ba P P Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P-62m\nAs (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781\nAs (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264\nRu (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82\nZr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As]1[Ru][As]25)[As]4[Ru]36", + "composition": "As3Ru3Zr3", + "cif_symmetrized": "data_ZrAsRu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ZrAsRu\n_chemical_formula_sum 'Zr3 As3 Ru3'\n_cell_volume 150.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.58 0.5 1.0\n As As1 2 0.33 0.67 0.0 1.0\n As As2 1 0.0 0.0 0.5 1.0\n Ru Ru3 3 0.0 0.24 0.0 1.0\n", + "cif_p1": "data_ZrAsRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAsRu\n_chemical_formula_sum 'Zr3 As3 Ru3'\n_cell_volume 150.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.42 0.42 0.5 1.0\n Zr Zr4 1 0.58 0.0 0.5 1.0\n Zr Zr5 1 0.0 0.58 0.5 1.0\n As As0 1 0.0 0.0 0.5 1.0\n As As1 1 0.67 0.33 0.0 1.0\n As As2 1 0.33 0.67 0.0 1.0\n Ru Ru6 1 0.0 0.24 0.0 1.0\n Ru Ru7 1 0.24 0.0 0.0 1.0\n Ru Ru8 1 0.76 0.76 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 152\nAs 1 2.8 2 76 3 0\nAs 2 2.8 1 52 4 117\nAs 3 2.8 1 52 5 -25\nRu 4 2.6 6 33 3 92\nRu 4 2.6 5 33 7 79\nRu 5 2.6 6 42 1 -105", + "mbid": "mb-log-kvrh-00179", + "atom_sequences": "Zr Zr Zr As As As Ru Ru Ru", + "atom_sequences_plusplus": "Zr Zr Zr As As As Ru Ru Ru 6.64 6.64 3.94 90 90 120", + "crystal_text_llm": "6.6 6.6 3.9\n90 90 120\nZr\n0.42 0.42 0.50\nZr\n0.58 0.00 0.50\nZr\n0.00 0.58 0.50\nAs\n0.00 0.00 0.50\nAs\n0.67 0.33 0.00\nAs\n0.33 0.67 0.00\nRu\n0.00 0.24 0.00\nRu\n0.24 0.00 0.00\nRu\n0.76 0.76 0.00", + "slices": "Zr Zr Zr As As As Ru Ru Ru 0 6 o o o 0 6 o o + 0 3 o o o 0 5 o o o 0 5 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o o + 1 5 o - o 1 5 o - + 1 2 o - o 1 2 + o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 8 o - o 1 8 o - + 1 6 + o o 1 6 + o + 1 3 + o o 2 4 - o o 2 4 - o + 2 8 - o o 2 8 - o + 2 3 o + o 2 6 o o o 2 6 o o + 2 7 o + o 2 7 o + + 2 5 o o o 2 5 o o + 3 8 - - o 3 8 - - + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 4 7 o o o 4 8 o o o 4 6 + o o 5 6 o o o 5 7 o + o 5 8 o o o 6 7 o o o 6 8 - - o 7 8 - - o " + }, + { + "local_env": "P6_3/mmc\nK (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1\nTe (2c) [Cu][Te][Cu].[Cu]\nCu (2d) [Te][Cu]([Te])[Te]", + "composition": "Cu2K2Te2", + "cif_symmetrized": "data_KCuTe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural KCuTe\n_chemical_formula_sum 'K2 Cu2 Te2'\n_cell_volume 175.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n Te Te2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_KCuTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuTe\n_chemical_formula_sum 'K2 Cu2 Te2'\n_cell_volume 175.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.33 0.67 0.75 1.0\n Cu Cu3 1 0.67 0.33 0.25 1.0\n Te Te4 1 0.33 0.67 0.25 1.0\n Te Te5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "K\nK 1 5.1\nCu 2 3.6 1 135\nCu 2 3.6 1 45 3 -60\nTe 4 2.6 2 69 1 68\nTe 3 2.6 2 69 4 -73", + "mbid": "mb-log-kvrh-00180", + "atom_sequences": "K K Cu Cu Te Te", + "atom_sequences_plusplus": "K K Cu Cu Te Te 4.47 4.47 10.16 90 90 120", + "crystal_text_llm": "4.5 4.5 10.2\n90 90 119\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "K K Cu Cu Te Te 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nP (2c) FP(F)(F)(F)F\nF (4f) F[P](F)(F)F\nF (6h) F[P]", + "composition": "F10P2", + "cif_symmetrized": "data_PF5\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 2 0.33 0.67 0.25 1.0\n F F1 6 0.18 0.35 0.25 1.0\n F F2 4 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P10 1 0.67 0.33 0.75 1.0\n P P11 1 0.33 0.67 0.25 1.0\n F F0 1 0.82 0.65 0.75 1.0\n F F1 1 0.18 0.82 0.25 1.0\n F F2 1 0.33 0.67 0.5 1.0\n F F3 1 0.67 0.33 0.0 1.0\n F F4 1 0.67 0.33 0.5 1.0\n F F5 1 0.33 0.67 1.0 1.0\n F F6 1 0.18 0.35 0.25 1.0\n F F7 1 0.82 0.18 0.75 1.0\n F F8 1 0.35 0.18 0.75 1.0\n F F9 1 0.65 0.82 0.25 1.0\n", + "zmatrix": "P\nP 1 4.6\nF 1 1.6 2 69\nF 2 1.6 3 126 1 127\nF 2 1.6 4 90 3 23\nF 2 3.7 5 115 1 0\nF 1 1.6 3 90 6 0\nF 5 3.2 3 61 1 91\nF 2 1.6 5 90 4 -120\nF 1 1.6 7 90 3 -120\nF 1 1.6 7 90 10 -120\nF 2 1.6 5 90 4 120", + "mbid": "mb-log-kvrh-00185", + "atom_sequences": "P P F F F F F F F F F F", + "atom_sequences_plusplus": "P P F F F F F F F F F F 5.76 5.76 6.38 90 90 120", + "crystal_text_llm": "5.8 5.8 6.4\n90 90 120\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25\nF\n0.82 0.65 0.75\nF\n0.18 0.82 0.25\nF\n0.33 0.67 0.50\nF\n0.67 0.33 0.00\nF\n0.67 0.33 0.50\nF\n0.33 0.67 1.00\nF\n0.18 0.35 0.25\nF\n0.82 0.18 0.75\nF\n0.35 0.18 0.75\nF\n0.65 0.82 0.25", + "slices": "P P F F F F F F F F F F 0 10 o o o 0 9 o o o 0 6 o o o 0 5 o o + 0 2 o o o 1 3 o o o 1 8 o o o 1 7 o o - 1 11 o o o 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nK (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]\nAs (2c) [Zn][As]([Zn])[Zn]\nZn (2d) [As][Zn]([As])[As]", + "composition": "As2K2Zn2", + "cif_symmetrized": "data_KZnAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K2 Zn2 As2'\n_cell_volume 164.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.75 1.0\n As As2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_KZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K2 Zn2 As2'\n_cell_volume 164.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n As As4 1 0.33 0.67 0.25 1.0\n As As5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "K\nK 1 5.2\nZn 2 3.6 1 137\nZn 2 3.6 1 43 3 -60\nAs 4 2.5 2 70 1 67\nAs 3 2.5 2 70 4 -74", + "mbid": "mb-log-kvrh-00209", + "atom_sequences": "K K Zn Zn As As", + "atom_sequences_plusplus": "K K Zn Zn As As 4.27 4.27 10.41 90 90 120", + "crystal_text_llm": "4.3 4.3 10.4\n90 90 120\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", + "slices": "K K Zn Zn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nNa (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]\nAu (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]\nTe (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au]", + "composition": "Au2Na2Te2", + "cif_symmetrized": "data_NaTeAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NaTeAu\n_chemical_formula_sum 'Na2 Te2 Au2'\n_cell_volume 166.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NaTeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeAu\n_chemical_formula_sum 'Na2 Te2 Au2'\n_cell_volume 166.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.75 1.0\n Te Te3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Na\nNa 1 4.3\nTe 2 3.5 1 129\nTe 2 3.5 1 51 3 -60\nAu 4 2.7 2 67 1 70\nAu 3 2.7 2 67 4 -67", + "mbid": "mb-log-kvrh-00214", + "atom_sequences": "Na Na Te Te Au Au", + "atom_sequences_plusplus": "Na Na Te Te Au Au 4.71 4.71 8.69 90 90 120", + "crystal_text_llm": "4.7 4.7 8.7\n90 90 119\nNa\n0.00 0.00 0.00\nNa\n0.00 0.00 0.50\nTe\n0.33 0.67 0.75\nTe\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Na Na Te Te Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P4/nmm\nAl (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]\nGe (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]\nNa (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1", + "composition": "Al2Ge2Na2", + "cif_symmetrized": "data_NaAlGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaAlGe\n_chemical_formula_sum 'Na2 Al2 Ge2'\n_cell_volume 129.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.36 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_NaAlGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlGe\n_chemical_formula_sum 'Na2 Al2 Ge2'\n_cell_volume 129.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.64 1.0\n Na Na1 1 0.75 0.75 0.36 1.0\n Al Al2 1 0.75 0.25 0.0 1.0\n Al Al3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.25 0.25 0.21 1.0\n Ge Ge5 1 0.75 0.75 0.79 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nAl 2 3.4 1 96\nAl 3 2.9 2 64 1 93\nGe 3 2.6 4 56 2 71\nGe 1 3.1 2 55 5 -180", + "mbid": "mb-log-kvrh-00216", + "atom_sequences": "Na Na Al Al Ge Ge", + "atom_sequences_plusplus": "Na Na Al Al Ge Ge 4.17 4.17 7.47 90 90 90", + "crystal_text_llm": "4.2 4.2 7.5\n90 90 90\nNa\n0.25 0.25 0.64\nNa\n0.75 0.75 0.36\nAl\n0.75 0.25 0.00\nAl\n0.25 0.75 0.00\nGe\n0.25 0.25 0.21\nGe\n0.75 0.75 0.79", + "slices": "Na Na Al Al Ge Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138\nSc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102", + "composition": "CuSc", + "cif_symmetrized": "data_ScCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScCu\n_chemical_formula_sum 'Sc1 Cu1'\n_cell_volume 34.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu\n_chemical_formula_sum 'Sc1 Cu1'\n_cell_volume 34.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nCu 1 2.8", + "mbid": "mb-log-kvrh-00229", + "atom_sequences": "Sc Cu", + "atom_sequences_plusplus": "Sc Cu 3.26 3.26 3.26 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nSc\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Sc Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6\nRh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh]", + "composition": "MgRh", + "cif_symmetrized": "data_MgRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgRh\n_chemical_formula_sum 'Mg1 Rh1'\n_cell_volume 30.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MgRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRh\n_chemical_formula_sum 'Mg1 Rh1'\n_cell_volume 30.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mg\nRh 1 2.7", + "mbid": "mb-log-kvrh-00231", + "atom_sequences": "Mg Rh", + "atom_sequences_plusplus": "Mg Rh 3.13 3.13 3.13 90 90 90", + "crystal_text_llm": "3.1 3.1 3.1\n90 90 90\nMg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Mg Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu].[Li][Li].[Li]", + "composition": "CuLiO2", + "cif_symmetrized": "data_LiCuO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.86\n_cell_length_b 2.74\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li2 Cu2 O4'\n_cell_volume 78.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.08 0.5 0.25 1.0\n", + "cif_p1": "data_LiCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 3.23\n_cell_length_c 5.07\n_cell_angle_alpha 80.99\n_cell_angle_beta 74.34\n_cell_angle_gamma 64.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li1 Cu1 O2'\n_cell_volume 39.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O1 1 0.58 0.09 0.75 1.0\n O O2 1 0.42 0.91 0.25 1.0\n", + "zmatrix": "Li\nCu 1 3.2\nO 1 2.2 2 115\nO 1 2.2 3 101 2 -103", + "mbid": "mb-log-kvrh-00234", + "atom_sequences": "Li Cu O O", + "atom_sequences_plusplus": "Li Cu O O 2.74 3.23 5.07 80 74 64", + "crystal_text_llm": "2.7 3.2 5.1\n80 74 64\nLi\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.58 0.09 0.75\nO\n0.42 0.91 0.25", + "slices": "Li Cu O O 0 2 - o o 0 2 - + o 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68\nAu (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3\nSi (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", + "composition": "Au2Si2Sr", + "cif_symmetrized": "data_Sr(SiAu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(SiAu)2\n_chemical_formula_sum 'Sr2 Si4 Au4'\n_cell_volume 203.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Au Au2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr(SiAu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 6.01\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(SiAu)2\n_chemical_formula_sum 'Sr1 Si2 Au2'\n_cell_volume 101.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Au Au3 1 0.25 0.75 0.5 1.0\n Au Au4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Sr\nSi 1 3.4\nSi 1 3.9 2 69\nAu 2 2.6 3 37 1 90\nAu 3 2.6 2 37 4 -180", + "mbid": "mb-log-kvrh-00236", + "atom_sequences": "Sr Si Si Au Au", + "atom_sequences_plusplus": "Sr Si Si Au Au 4.46 4.46 6.01 111 111 90", + "crystal_text_llm": "4.5 4.5 6.0\n111 111 89\nSr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nAu\n0.25 0.75 0.50\nAu\n0.75 0.25 0.50", + "slices": "Sr Si Si Au Au 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Cmcm\nN (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]\nCa (2c) [N][Ca][Ca][N].[N][Ca][N].[N]\nV (2c) [N][V](=[N])[N]\nN (4g) [Ca][N]([V])([Ca])[Ca]\nCa (4g) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6N6V2", + "cif_symmetrized": "data_Ca3VN3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.53\n_cell_length_b 10.41\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ca3VN3\n_chemical_formula_sum 'Ca12 V4 N12'\n_cell_volume 451.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.21 0.38 0.75 1.0\n Ca Ca1 4 0.0 0.11 0.75 1.0\n V V2 4 0.0 0.3 0.25 1.0\n N N3 8 0.19 0.38 0.25 1.0\n N N4 4 0.0 0.13 0.25 1.0\n", + "cif_p1": "data_Ca3VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 6.73\n_cell_length_c 6.73\n_cell_angle_alpha 101.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3VN3\n_chemical_formula_sum 'Ca6 V2 N6'\n_cell_volume 225.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.75 0.83 0.6 1.0\n Ca Ca7 1 0.25 0.17 0.4 1.0\n Ca Ca8 1 0.25 0.11 0.89 1.0\n Ca Ca9 1 0.75 0.89 0.11 1.0\n Ca Ca10 1 0.25 0.6 0.83 1.0\n Ca Ca11 1 0.75 0.4 0.17 1.0\n V V12 1 0.25 0.7 0.3 1.0\n V V13 1 0.75 0.3 0.7 1.0\n N N0 1 0.75 0.57 0.82 1.0\n N N1 1 0.25 0.43 0.18 1.0\n N N2 1 0.75 0.13 0.87 1.0\n N N3 1 0.25 0.87 0.13 1.0\n N N4 1 0.75 0.18 0.43 1.0\n N N5 1 0.25 0.82 0.57 1.0\n", + "zmatrix": "Ca\nCa 1 5.0\nCa 2 3.4 1 91\nCa 1 3.4 2 91 3 180\nCa 3 3.4 1 28 2 -101\nCa 4 3.4 2 28 1 101\nV 6 3.2 1 56 4 -71\nV 5 3.2 2 56 3 71\nN 8 1.8 1 36 5 -65\nN 7 1.8 2 36 6 65\nN 8 1.8 3 52 9 110\nN 7 1.8 4 52 10 -110\nN 8 1.8 6 36 2 65\nN 7 1.8 5 36 1 -65", + "mbid": "mb-log-kvrh-00237", + "atom_sequences": "Ca Ca Ca Ca Ca Ca V V N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca V V N N N N N N 5.09 6.73 6.73 101 90 90", + "crystal_text_llm": "5.1 6.7 6.7\n101 90 90\nCa\n0.75 0.83 0.60\nCa\n0.25 0.17 0.40\nCa\n0.25 0.11 0.89\nCa\n0.75 0.89 0.11\nCa\n0.25 0.60 0.83\nCa\n0.75 0.40 0.17\nV\n0.25 0.70 0.30\nV\n0.75 0.30 0.70\nN\n0.75 0.57 0.82\nN\n0.25 0.43 0.18\nN\n0.75 0.13 0.87\nN\n0.25 0.87 0.13\nN\n0.75 0.18 0.43\nN\n0.25 0.82 0.57", + "slices": "Ca Ca Ca Ca Ca Ca V V N N N N N N 0 13 o o o 0 13 + o o 0 8 o o o 0 12 o + o 0 10 o + o 1 12 - o o 1 12 o o o 1 11 o - o 1 13 o - o 1 9 o o o 2 10 - o o 2 10 o o o 2 13 o - o 2 11 o - + 2 9 o o + 3 11 o o o 3 11 + o o 3 8 o o - 3 10 o + - 3 12 o + o 4 8 - o o 4 8 o o o 4 9 o o + 4 13 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 10 o o - 5 12 o o o 5 8 o o - 6 9 o o o 6 11 o o o 6 13 o o o 7 12 o o o 7 10 o o o 7 8 o o o " + }, + { + "local_env": "P-31m\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nSb (2d) [O][Sb]([O])[O].[O].[O].[O]\nO (6k) [Sb]O[Sb].[Ca]", + "composition": "CaO6Sb2", + "cif_symmetrized": "data_Ca(SbO3)2\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural Ca(SbO3)2\n_chemical_formula_sum 'Ca1 Sb2 O6'\n_cell_volume 125.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.5 1.0\n O O2 6 0.0 0.37 0.28 1.0\n", + "cif_p1": "data_Ca(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SbO3)2\n_chemical_formula_sum 'Ca1 Sb2 O6'\n_cell_volume 125.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.33 0.67 0.5 1.0\n Sb Sb8 1 0.67 0.33 0.5 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", + "zmatrix": "Ca\nSb 1 4.0\nSb 2 3.1 1 67\nO 2 2.0 3 41 1 102\nO 3 2.0 4 93 2 -173\nO 2 2.0 4 93 3 173\nO 3 2.0 1 29 5 28\nO 2 2.0 1 29 6 -28\nO 3 2.0 2 41 4 180", + "mbid": "mb-log-kvrh-00240", + "atom_sequences": "Ca Sb Sb O O O O O O", + "atom_sequences_plusplus": "Ca Sb Sb O O O O O O 5.32 5.32 5.11 90 90 120", + "crystal_text_llm": "5.3 5.3 5.1\n90 90 120\nCa\n0.00 0.00 0.00\nSb\n0.33 0.67 0.50\nSb\n0.67 0.33 0.50\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", + "slices": "Ca Sb Sb O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o " + }, + { + "local_env": "Cmcm\nC (2b) [V]1[V]C2([V]1)[V][V][V]2\nAs (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162\nV (2c) [C][V]([As])([As])[C]\nV (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2", + "composition": "C2As2V6", + "cif_symmetrized": "data_V3AsC\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.12\n_cell_length_b 10.16\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V3AsC\n_chemical_formula_sum 'V12 As4 C4'\n_cell_volume 243.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 8 0.0 0.13 0.55 1.0\n V V1 4 0.0 0.45 0.75 1.0\n As As2 4 0.0 0.24 0.25 1.0\n C C3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_V3AsC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 5.32\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3AsC\n_chemical_formula_sum 'V6 As2 C2'\n_cell_volume 121.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.13 0.25 0.55 1.0\n V V3 1 0.55 0.09 0.25 1.0\n V V4 1 0.45 0.91 0.75 1.0\n V V5 1 0.13 0.25 0.95 1.0\n V V6 1 0.87 0.75 0.05 1.0\n V V7 1 0.87 0.75 0.45 1.0\n As As8 1 0.24 0.48 0.25 1.0\n As As9 1 0.76 0.52 0.75 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "V\nV 1 2.9\nV 1 3.7 2 126\nV 1 3.1 3 65 2 138\nV 2 3.7 1 94 3 -30\nV 3 2.9 1 54 5 -23\nAs 2 2.5 5 44 6 62\nAs 3 2.5 4 44 1 -62\nC 2 2.0 1 45 8 68\nC 2 2.0 7 101 5 -62", + "mbid": "mb-log-kvrh-00250", + "atom_sequences": "V V V V V V As As C C", + "atom_sequences_plusplus": "V V V V V V As As C C 3.12 5.32 7.69 90 90 107", + "crystal_text_llm": "3.1 5.3 7.7\n90 90 107\nV\n0.13 0.25 0.55\nV\n0.55 0.09 0.25\nV\n0.45 0.91 0.75\nV\n0.13 0.25 0.95\nV\n0.87 0.75 0.05\nV\n0.87 0.75 0.45\nAs\n0.24 0.48 0.25\nAs\n0.76 0.52 0.75\nC\n0.50 0.00 0.50\nC\n0.50 0.00 0.00", + "slices": "V V V V V V As As C C 0 8 - o o 0 8 o o o 0 6 o o o 0 7 o o o 0 7 - o o 1 9 o o o 1 8 o o o 1 6 + o o 1 6 o o o 2 8 o + o 2 9 o + + 2 7 o o o 2 7 - o o 3 9 - o + 3 9 o o + 3 6 o o + 3 7 o o o 3 7 - o o 4 9 o + o 4 9 + + o 4 6 + o o 4 6 o o o 4 7 o o - 5 8 o + o 5 8 + + o 5 6 + o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]\nGe (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152\nIn (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81\nYb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2[In]63", + "composition": "AuGe2In3Yb3", + "cif_symmetrized": "data_Yb3In3Ge2Au\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Yb3In3Ge2Au\n_chemical_formula_sum 'Yb3 In3 Ge2 Au1'\n_cell_volume 211.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.42 0.5 1.0\n In In1 3 0.0 0.75 0.0 1.0\n Ge Ge2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Yb3In3Ge2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3In3Ge2Au\n_chemical_formula_sum 'Yb3 In3 Ge2 Au1'\n_cell_volume 211.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.42 0.0 0.5 1.0\n Yb Yb1 1 1.0 0.42 0.5 1.0\n Yb Yb2 1 0.58 0.58 0.5 1.0\n In In3 1 0.75 0.0 0.0 1.0\n In In4 1 1.0 0.75 0.0 1.0\n In In5 1 0.25 0.25 0.0 1.0\n Ge Ge6 1 0.33 0.67 0.0 1.0\n Ge Ge7 1 0.67 0.33 0.0 1.0\n Au Au8 1 1.0 0.0 0.5 1.0\n", + "zmatrix": "Yb\nYb 1 3.8\nYb 1 3.8 2 60\nIn 1 3.3 2 58 3 127\nIn 2 3.3 3 58 4 87\nIn 3 3.3 1 58 5 87\nGe 6 2.8 3 61 5 -87\nGe 5 2.8 4 30 6 0\nAu 4 2.9 2 57 1 -101", + "mbid": "mb-log-kvrh-00255", + "atom_sequences": "Yb Yb Yb In In In Ge Ge Au", + "atom_sequences_plusplus": "Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120", + "crystal_text_llm": "7.4 7.4 4.5\n90 90 120\nYb\n0.42 0.00 0.50\nYb\n1.00 0.42 0.50\nYb\n0.58 0.58 0.50\nIn\n0.75 0.00 0.00\nIn\n1.00 0.75 0.00\nIn\n0.25 0.25 0.00\nGe\n0.33 0.67 0.00\nGe\n0.67 0.33 0.00\nAu\n1.00 0.00 0.50", + "slices": "Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 8 o + o 3 6 o - o 3 7 o o o 3 4 o - o 3 8 o o - 3 8 o o o 3 5 + o o 4 7 o o o 4 8 o + - 4 8 o + o 4 5 + + o 4 6 + o o 5 8 - o - 5 8 - o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P-3m1\nNb (1a) F[Nb](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Nb](F)F", + "composition": "Cs2F6Nb", + "cif_symmetrized": "data_Cs2NbF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Cs2NbF6\n_chemical_formula_sum 'Cs2 Nb1 F6'\n_cell_volume 185.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.7 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.31 0.21 1.0\n", + "cif_p1": "data_Cs2NbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2NbF6\n_chemical_formula_sum 'Cs2 Nb1 F6'\n_cell_volume 185.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.67 0.33 0.3 1.0\n Cs Cs8 1 0.33 0.67 0.7 1.0\n Nb Nb6 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.79 1.0\n F F1 1 0.85 0.69 0.79 1.0\n F F2 1 0.31 0.15 0.79 1.0\n F F3 1 0.15 0.85 0.21 1.0\n F F4 1 0.15 0.31 0.21 1.0\n F F5 1 0.69 0.85 0.21 1.0\n", + "zmatrix": "Cs\nCs 1 4.3\nNb 1 4.1 2 76\nF 1 3.2 2 102 3 -124\nF 1 3.2 2 50 4 -46\nF 1 3.2 2 50 5 92\nF 2 3.2 3 73 1 122\nF 3 2.0 2 12 1 -87\nF 2 3.2 1 50 5 88", + "mbid": "mb-log-kvrh-00257", + "atom_sequences": "Cs Cs Nb F F F F F F", + "atom_sequences_plusplus": "Cs Cs Nb F F F F F F 6.53 6.53 5.03 90 90 120", + "crystal_text_llm": "6.5 6.5 5.0\n90 90 120\nCs\n0.67 0.33 0.30\nCs\n0.33 0.67 0.70\nNb\n0.00 0.00 0.00\nF\n0.85 0.15 0.79\nF\n0.85 0.69 0.79\nF\n0.31 0.15 0.79\nF\n0.15 0.85 0.21\nF\n0.15 0.31 0.21\nF\n0.69 0.85 0.21", + "slices": "Cs Cs Nb F F F F F F 0 7 o o o 0 7 + o o 0 5 o o - 0 5 o o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o - o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 5 o + o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "Pa-3\nPt (4a) [P][Pt]([P])([P])([P])([P])[P]\nP (8c) [P][P]([Pt])([Pt])[Pt]", + "composition": "P8Pt4", + "cif_symmetrized": "data_P2Pt\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 8 0.11 0.61 0.89 1.0\n Pt Pt1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.39 0.39 0.39 1.0\n P P1 1 0.11 0.61 0.89 1.0\n P P2 1 0.89 0.11 0.61 1.0\n P P3 1 0.61 0.89 0.11 1.0\n P P4 1 0.61 0.61 0.61 1.0\n P P5 1 0.89 0.39 0.11 1.0\n P P6 1 0.11 0.89 0.39 1.0\n P P7 1 0.39 0.11 0.89 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n Pt Pt10 1 0.5 0.5 0.0 1.0\n Pt Pt11 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "P\nP 1 3.5\nP 1 3.5 2 104\nP 1 3.5 2 104 3 -109\nP 1 2.2 2 66 3 -54\nP 1 3.3 3 58 4 36\nP 2 3.3 1 58 4 36\nP 1 3.3 3 58 2 -36\nPt 1 3.9 6 103 7 111\nPt 1 2.4 3 43 8 -60\nPt 1 2.4 4 43 6 -60\nPt 1 2.4 2 43 7 -60", + "mbid": "mb-log-kvrh-00258", + "atom_sequences": "P P P P P P P P Pt Pt Pt Pt", + "atom_sequences_plusplus": "P P P P P P P P Pt Pt Pt Pt 5.75 5.75 5.75 90 90 90", + "crystal_text_llm": "5.8 5.8 5.8\n90 90 90\nP\n0.39 0.39 0.39\nP\n0.11 0.61 0.89\nP\n0.89 0.11 0.61\nP\n0.61 0.89 0.11\nP\n0.61 0.61 0.61\nP\n0.89 0.39 0.11\nP\n0.11 0.89 0.39\nP\n0.39 0.11 0.89\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.50", + "slices": "P P P P P P P P Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + " + }, + { + "local_env": "I4/mmm\nHg (1a) F[Hg]F.[F].[F].[F].[F]\nF (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]\nCs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Hg].[Cs]", + "composition": "Cs2F4Hg", + "cif_symmetrized": "data_Cs2HgF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 14.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2HgF4\n_chemical_formula_sum 'Cs4 Hg2 F8'\n_cell_volume 331.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Hg Hg1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.16 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2HgF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 8.06\n_cell_angle_alpha 107.14\n_cell_angle_beta 107.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HgF4\n_chemical_formula_sum 'Cs2 Hg1 F4'\n_cell_volume 165.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.36 0.36 0.71 1.0\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Hg Hg6 1 0.0 0.0 0.0 1.0\n F F0 1 0.16 0.16 0.31 1.0\n F F1 1 0.84 0.84 0.69 1.0\n F F2 1 0.5 0.0 0.0 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 4.6\nHg 2 4.0 1 75\nF 3 2.3 1 0 2 0\nF 2 3.0 1 47 4 180\nF 3 2.4 2 53 4 -118\nF 3 2.4 2 53 4 118", + "mbid": "mb-log-kvrh-00268", + "atom_sequences": "Cs Cs Hg F F F F", + "atom_sequences_plusplus": "Cs Cs Hg F F F F 4.75 4.75 8.06 107 107 90", + "crystal_text_llm": "4.8 4.8 8.1\n107 107 89\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nHg\n0.00 0.00 0.00\nF\n0.16 0.16 0.31\nF\n0.84 0.84 0.69\nF\n0.50 0.00 0.00\nF\n0.00 0.50 0.00", + "slices": "Cs Cs Hg F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o " + }, + { + "local_env": "Pmc2_1\nPt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6\nSi (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342\nMo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3\nPt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6\nSi (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([Pt]57)[Si]2\nSi (2b) [Si]1[Pt]23[Si][Mo]456[Mo]71([Si]1834[Pt]2([Pt]71)[Pt]68)[Si]5", + "composition": "Mo2Pt4Si6", + "cif_symmetrized": "data_Si3MoPt2\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 3.51\n_cell_length_b 9.25\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural Si3MoPt2\n_chemical_formula_sum 'Si6 Mo2 Pt4'\n_cell_volume 179.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.0 0.13 0.34 1.0\n Si Si1 2 0.5 0.22 0.68 1.0\n Si Si2 2 0.5 0.44 0.17 1.0\n Mo Mo3 2 0.0 0.39 0.5 1.0\n Pt Pt4 2 0.0 0.29 1.0 1.0\n Pt Pt5 2 0.5 0.03 0.0 1.0\n", + "cif_p1": "data_Si3MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 9.25\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3MoPt2\n_chemical_formula_sum 'Si6 Mo2 Pt4'\n_cell_volume 179.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.44 0.17 1.0\n Si Si1 1 0.5 0.78 0.18 1.0\n Si Si2 1 0.0 0.13 0.34 1.0\n Si Si3 1 0.5 0.56 0.67 1.0\n Si Si4 1 0.5 0.22 0.68 1.0\n Si Si5 1 0.0 0.87 0.84 1.0\n Mo Mo6 1 0.0 0.61 1.0 1.0\n Mo Mo7 1 0.0 0.39 0.5 1.0\n Pt Pt8 1 0.0 0.29 1.0 1.0\n Pt Pt9 1 0.5 0.03 0.0 1.0\n Pt Pt10 1 0.0 0.71 0.5 1.0\n Pt Pt11 1 0.5 0.97 0.5 1.0\n", + "zmatrix": "Si\nSi 1 3.2\nSi 1 3.5 2 144\nSi 1 3.0 2 65 3 -60\nSi 3 2.7 4 39 1 120\nSi 4 3.5 2 75 1 -149\nMo 4 2.6 6 49 5 -22\nMo 4 2.5 1 54 5 -59\nPt 5 2.5 8 70 7 43\nPt 3 2.7 1 76 5 -108\nPt 6 2.4 4 44 2 46\nPt 2 2.5 6 40 11 171", + "mbid": "mb-log-kvrh-00296", + "atom_sequences": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 3.51 9.25 5.54 90 90 90", + "crystal_text_llm": "3.5 9.3 5.5\n90 90 90\nSi\n0.50 0.44 0.17\nSi\n0.50 0.78 0.18\nSi\n0.00 0.13 0.34\nSi\n0.50 0.56 0.67\nSi\n0.50 0.22 0.68\nSi\n0.00 0.87 0.84\nMo\n0.00 0.61 1.00\nMo\n0.00 0.39 0.50\nPt\n0.00 0.29 1.00\nPt\n0.50 0.03 0.00\nPt\n0.00 0.71 0.50\nPt\n0.50 0.97 0.50", + "slices": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 0 8 o o - 0 8 + o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 + o - 1 6 o o - 1 6 + o - 1 10 o o o 1 10 + o o 1 5 o o - 1 5 + o - 1 9 o + o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - - o 2 11 o - o 2 4 - o o 2 4 o o o 2 8 o o - 2 7 o o o 3 7 o o o 3 7 + o o 3 10 o o o 3 10 + o o 3 6 o o o 3 6 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 8 + o o 4 11 o - o 4 9 o o + 5 11 - o o 5 11 o o o 5 9 - + + 5 9 o + + 5 10 o o o 5 6 o o o 6 8 o o o 6 10 o o o 6 10 o o + 7 8 o o - 7 8 o o o 7 10 o o o 8 9 - o + 8 9 o o + 9 11 o - - 9 11 o - o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "Cmcm\nAg (2b) [Ag]1[P][Ag]21[Ag][P]2\nP (2c) [K][P]1([K])[Ag][Ag]1.[K][K]\nK (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K]", + "composition": "Ag2K4P2", + "cif_symmetrized": "data_K2AgP\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 9.94\n_cell_length_b 7.75\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2AgP\n_chemical_formula_sum 'K8 Ag4 P4'\n_cell_volume 466.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.14 0.75 1.0\n Ag Ag1 4 0.0 0.5 0.0 1.0\n P P2 4 0.0 0.25 0.25 1.0\n", + "cif_p1": "data_K2AgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.3\n_cell_length_c 6.3\n_cell_angle_alpha 104.13\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgP\n_chemical_formula_sum 'K4 Ag2 P2'\n_cell_volume 233.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.31 0.97 1.0\n K K3 1 0.75 0.97 0.31 1.0\n K K4 1 0.25 0.69 0.03 1.0\n K K5 1 0.25 0.03 0.69 1.0\n Ag Ag6 1 0.5 0.5 0.5 1.0\n Ag Ag7 1 0.0 0.5 0.5 1.0\n P P0 1 0.75 0.75 0.75 1.0\n P P1 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "K\nK 1 6.5\nK 2 3.7 1 90\nK 1 3.7 3 60 2 180\nAg 1 3.8 2 30 3 0\nAg 5 3.0 3 66 4 -40\nP 5 2.5 1 62 2 -19\nP 5 2.5 6 52 3 -72", + "mbid": "mb-log-kvrh-00306", + "atom_sequences": "K K K K Ag Ag P P", + "atom_sequences_plusplus": "K K K K Ag Ag P P 6.05 6.3 6.3 104 90 90", + "crystal_text_llm": "6.1 6.3 6.3\n104 90 90\nK\n0.75 0.31 0.97\nK\n0.75 0.97 0.31\nK\n0.25 0.69 0.03\nK\n0.25 0.03 0.69\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nP\n0.75 0.75 0.75\nP\n0.25 0.25 0.25", + "slices": "K K K K Ag Ag P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 6 o o - 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o + - 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 6 - - o 3 6 o - o 3 4 o - o 3 4 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]", + "composition": "Cu4Si2Te6", + "cif_symmetrized": "data_Cu2SiTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.3\n_cell_length_b 12.67\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2SiTe3\n_chemical_formula_sum 'Cu8 Si4 Te12'\n_cell_volume 638.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.41 0.42 0.5 1.0\n Cu Cu1 4 0.42 0.25 1.0 1.0\n Si Si2 4 0.43 0.91 0.01 1.0\n Te Te3 4 0.29 0.08 0.13 1.0\n Te Te4 4 0.3 0.25 0.63 1.0\n Te Te5 4 0.3 0.42 0.12 1.0\n", + "cif_p1": "data_Cu2SiTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.46\n_cell_length_b 12.65\n_cell_length_c 7.3\n_cell_angle_alpha 30.06\n_cell_angle_beta 54.64\n_cell_angle_gamma 59.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiTe3\n_chemical_formula_sum 'Cu4 Si2 Te6'\n_cell_volume 319.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.99 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Si Si4 1 0.01 0.34 1.0 1.0\n Si Si5 1 0.51 1.0 1.0 1.0\n Te Te6 1 0.13 1.0 0.25 1.0\n Te Te7 1 0.12 0.33 0.26 1.0\n Te Te8 1 0.62 1.0 0.26 1.0\n Te Te9 1 0.13 0.66 0.26 1.0\n Te Te10 1 0.63 0.34 0.24 1.0\n Te Te11 1 0.63 0.67 0.24 1.0\n", + "zmatrix": "Cu\nCu 1 4.1\nCu 2 4.2 1 91\nCu 3 4.1 2 61 1 124\nSi 3 4.1 4 61 2 180\nSi 1 5.9 3 91 2 -178\nTe 5 4.9 4 65 3 75\nTe 5 4.9 4 66 3 -144\nTe 1 2.6 7 23 6 -1\nTe 5 2.5 4 36 8 -68\nTe 4 2.6 10 108 8 -28\nTe 4 2.6 2 35 3 37", + "mbid": "mb-log-kvrh-00313", + "atom_sequences": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te 8.46 12.65 7.3 30 54 59", + "crystal_text_llm": "8.5 12.6 7.3\n30 54 59\nCu\n1.00 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.99\nCu\n0.50 0.67 0.00\nSi\n0.01 0.34 1.00\nSi\n0.51 1.00 1.00\nTe\n0.13 1.00 0.25\nTe\n0.12 0.33 0.26\nTe\n0.62 1.00 0.26\nTe\n0.13 0.66 0.26\nTe\n0.63 0.34 0.24\nTe\n0.63 0.67 0.24", + "slices": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te 0 8 o o o 0 9 + o o 0 7 + + - 0 6 + o o 1 11 o o o 1 7 + o o 1 9 + o o 1 6 + o - 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 8 o o - 3 11 o o o 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o + 5 11 o o + 5 10 o + o 5 8 o o + " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]\nB (2d) [B]B([B])[B]", + "composition": "B2Tb", + "cif_symmetrized": "data_TbB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbB2\n_chemical_formula_sum 'Tb1 B2'\n_cell_volume 36.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbB2\n_chemical_formula_sum 'Tb1 B2'\n_cell_volume 36.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tb\nB 1 2.7\nB 2 1.9 1 70", + "mbid": "mb-log-kvrh-00319", + "atom_sequences": "Tb B B", + "atom_sequences_plusplus": "Tb B B 3.31 3.31 3.9 90 90 120", + "crystal_text_llm": "3.3 3.3 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Tb B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nEr (2g) [O][Er]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Er].[Er]\nO (4j) [Si]O[Er].[Er]", + "composition": "Er2O7Si2", + "cif_symmetrized": "data_Er2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.86\n_cell_length_b 9.0\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2Si2O7\n_chemical_formula_sum 'Er4 Si4 O14'\n_cell_volume 288.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.24 0.15 0.22 1.0\n O O3 4 0.12 0.5 0.29 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Er2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 105.37\n_cell_angle_beta 97.29\n_cell_angle_gamma 97.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Si2O7\n_chemical_formula_sum 'Er2 Si2 O7'\n_cell_volume 144.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.0 0.31 0.69 1.0\n Er Er10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.92 0.61 1.0\n O O1 1 0.22 0.39 0.08 1.0\n O O2 1 0.22 0.08 0.39 1.0\n O O3 1 0.78 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", + "zmatrix": "Er\nEr 1 3.5\nSi 1 3.5 2 60\nSi 1 3.5 2 61 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 110\nO 3 1.6 7 108 6 -118\nO 4 1.6 1 30 2 -8\nO 3 1.6 9 105 7 120", + "mbid": "mb-log-kvrh-00329", + "atom_sequences": "Er Er Si Si O O O O O O O", + "atom_sequences_plusplus": "Er Er Si Si O O O O O O O 4.77 5.66 5.66 105 97 97", + "crystal_text_llm": "4.8 5.7 5.7\n105 97 97\nEr\n0.00 0.31 0.69\nEr\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.92 0.61\nO\n0.22 0.39 0.08\nO\n0.22 0.08 0.39\nO\n0.78 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", + "slices": "Er Er Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pbca\nZn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1\nSb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb]", + "composition": "Sb8Zn8", + "cif_symmetrized": "data_ZnSb\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 6.28\n_cell_length_b 7.82\n_cell_length_c 8.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural ZnSb\n_chemical_formula_sum 'Zn8 Sb8'\n_cell_volume 404.68\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.04 0.61 0.87 1.0\n Sb Sb1 8 0.14 0.08 0.11 1.0\n", + "cif_p1": "data_ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 7.82\n_cell_length_c 8.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSb\n_chemical_formula_sum 'Zn8 Sb8'\n_cell_volume 404.68\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.46 0.11 0.87 1.0\n Zn Zn1 1 0.96 0.39 0.13 1.0\n Zn Zn2 1 0.54 0.61 0.63 1.0\n Zn Zn3 1 0.04 0.89 0.37 1.0\n Zn Zn4 1 0.54 0.89 0.13 1.0\n Zn Zn5 1 0.04 0.61 0.87 1.0\n Zn Zn6 1 0.46 0.39 0.37 1.0\n Zn Zn7 1 0.96 0.11 0.63 1.0\n Sb Sb8 1 0.14 0.08 0.11 1.0\n Sb Sb9 1 0.64 0.42 0.89 1.0\n Sb Sb10 1 0.86 0.58 0.39 1.0\n Sb Sb11 1 0.36 0.92 0.61 1.0\n Sb Sb12 1 0.86 0.92 0.89 1.0\n Sb Sb13 1 0.36 0.58 0.11 1.0\n Sb Sb14 1 0.14 0.42 0.61 1.0\n Sb Sb15 1 0.64 0.08 0.39 1.0\n", + "zmatrix": "Zn\nZn 1 7.3\nZn 1 4.4 2 45\nZn 3 4.4 2 99 1 -128\nZn 4 3.7 3 70 2 -29\nZn 3 3.7 4 70 1 -44\nZn 3 2.7 2 44 5 91\nZn 1 3.7 7 62 2 0\nSb 7 3.8 2 98 3 -179\nSb 1 2.7 3 35 8 85\nSb 2 2.7 3 20 7 167\nSb 3 2.7 4 38 6 -84\nSb 3 3.8 12 71 10 -53\nSb 5 2.7 7 35 4 -85\nSb 6 2.7 7 20 3 -167\nSb 7 2.7 8 38 2 84", + "mbid": "mb-log-kvrh-00342", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 6.28 7.82 8.23 90 90 90", + "crystal_text_llm": "6.3 7.8 8.2\n90 90 90\nZn\n0.46 0.11 0.87\nZn\n0.96 0.39 0.13\nZn\n0.54 0.61 0.63\nZn\n0.04 0.89 0.37\nZn\n0.54 0.89 0.13\nZn\n0.04 0.61 0.87\nZn\n0.46 0.39 0.37\nZn\n0.96 0.11 0.63\nSb\n0.14 0.08 0.11\nSb\n0.64 0.42 0.89\nSb\n0.86 0.58 0.39\nSb\n0.36 0.92 0.61\nSb\n0.86 0.92 0.89\nSb\n0.36 0.58 0.11\nSb\n0.14 0.42 0.61\nSb\n0.64 0.08 0.39", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o o 5 14 o o o 5 13 o o + 6 13 o o o 6 14 o o o 6 15 o o o 6 10 o o o 7 15 o o o 7 12 o - o 7 11 + - o 7 14 + o o 8 12 - - - 9 13 o o + 10 14 + o o 11 15 o + o " + }, + { + "local_env": "P4/nbm\nPt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]\nPb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb]", + "composition": "Pb8Pt2", + "cif_symmetrized": "data_PtPb4\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.8\n_cell_length_b 6.8\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural PtPb4\n_chemical_formula_sum 'Pt2 Pb8'\n_cell_volume 284.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.0 0.0 0.0 1.0\n Pb Pb1 8 0.17 0.33 0.75 1.0\n", + "cif_p1": "data_PtPb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.8\n_cell_length_c 6.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPb4\n_chemical_formula_sum 'Pt2 Pb8'\n_cell_volume 284.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.75 0.75 1.0\n Pt Pt1 1 0.0 0.25 0.25 1.0\n Pb Pb2 1 0.25 0.92 0.08 1.0\n Pb Pb3 1 0.25 0.08 0.58 1.0\n Pb Pb4 1 0.75 0.42 0.58 1.0\n Pb Pb5 1 0.75 0.08 0.92 1.0\n Pb Pb6 1 0.75 0.92 0.42 1.0\n Pb Pb7 1 0.75 0.58 0.08 1.0\n Pb Pb8 1 0.25 0.58 0.42 1.0\n Pb Pb9 1 0.25 0.42 0.92 1.0\n", + "zmatrix": "Pt\nPt 1 4.8\nPb 1 5.0 2 61\nPb 2 2.9 1 76 3 127\nPb 4 3.9 2 100 1 -66\nPb 5 3.4 4 64 1 114\nPb 5 3.6 3 42 1 -100\nPb 7 3.4 5 62 3 -53\nPb 2 2.9 1 35 3 44\nPb 1 2.9 4 41 9 -125", + "mbid": "mb-log-kvrh-00353", + "atom_sequences": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb", + "atom_sequences_plusplus": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 6.14 6.8 6.8 90 90 90", + "crystal_text_llm": "6.1 6.8 6.8\n90 90 90\nPt\n0.00 0.75 0.75\nPt\n0.00 0.25 0.25\nPb\n0.25 0.92 0.08\nPb\n0.25 0.08 0.58\nPb\n0.75 0.42 0.58\nPb\n0.75 0.08 0.92\nPb\n0.75 0.92 0.42\nPb\n0.75 0.58 0.08\nPb\n0.25 0.58 0.42\nPb\n0.25 0.42 0.92", + "slices": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 0 4 - o o 0 7 - o + 0 6 - o o 0 5 - + o 0 8 o o o 0 9 o o o 0 3 o + o 0 2 o o + 1 5 - o - 1 6 - - o 1 7 - o o 1 4 - o o 1 2 o - o 1 3 o o o 1 9 o o - 1 8 o o o 2 5 - + - 2 5 o + - 2 9 o o - 2 9 o + - 2 8 o o o 2 7 o o o 2 3 o + - 2 3 o + o 2 6 o o o 3 6 - - o 3 6 o - o 3 8 o - o 3 8 o o o 3 9 o o o 3 5 o o o 3 4 o o o 4 8 o o o 4 8 + o o 4 9 o o o 4 6 o - o 4 6 o o o 4 5 o o o 4 7 o o o 4 7 o o + 5 9 o o o 5 6 o - o 5 6 o - + 5 7 o - + 5 7 o o + 6 8 o o o 6 7 o o o 7 9 o o - 7 9 + o - 7 8 o o o 8 9 o o - 8 9 o o o " + }, + { + "local_env": "P4_12_12\nMg (4a) [As][Mg][As].[As].[As].[As].[As]\nAs (8b) [As][As]([As])[As].[Mg]\nAs (8b) [Mg][As]([As])[As].[Mg]", + "composition": "As16Mg4", + "cif_symmetrized": "data_MgAs4\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 16.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural MgAs4\n_chemical_formula_sum 'Mg4 As16'\n_cell_volume 482.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.2 0.2 0.0 1.0\n As As1 8 0.02 0.9 0.13 1.0\n As As2 8 0.07 0.68 0.8 1.0\n", + "cif_p1": "data_MgAs4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 16.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4\n_chemical_formula_sum 'Mg4 As16'\n_cell_volume 482.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8 0.8 0.5 1.0\n Mg Mg1 1 0.7 0.3 0.75 1.0\n Mg Mg2 1 0.3 0.7 0.25 1.0\n Mg Mg3 1 0.2 0.2 0.0 1.0\n As As4 1 0.4 0.48 0.88 1.0\n As As5 1 0.9 0.02 0.87 1.0\n As As6 1 0.98 0.1 0.63 1.0\n As As7 1 0.02 0.9 0.13 1.0\n As As8 1 0.68 0.07 0.2 1.0\n As As9 1 0.43 0.18 0.45 1.0\n As As10 1 0.57 0.82 0.95 1.0\n As As11 1 0.18 0.43 0.55 1.0\n As As12 1 0.82 0.57 0.05 1.0\n As As13 1 0.32 0.93 0.7 1.0\n As As14 1 0.07 0.68 0.8 1.0\n As As15 1 0.93 0.32 0.3 1.0\n As As16 1 0.6 0.52 0.38 1.0\n As As17 1 0.48 0.4 0.12 1.0\n As As18 1 0.52 0.6 0.62 1.0\n As As19 1 0.1 0.98 0.37 1.0\n", + "zmatrix": "Mg\nMg 1 4.9\nMg 1 4.9 2 123\nMg 3 4.9 1 144 2 -80\nAs 2 2.8 1 119 3 -94\nAs 2 2.8 5 84 1 158\nAs 2 2.8 6 95 1 44\nAs 3 2.8 4 64 1 162\nAs 3 4.1 4 56 8 -170\nAs 1 4.1 7 57 9 39\nAs 5 2.5 2 115 6 87\nAs 10 2.5 1 72 2 65\nAs 9 3.8 4 60 3 -74\nAs 5 3.8 12 44 2 108\nAs 5 2.5 14 41 11 114\nAs 9 2.5 10 62 3 83\nAs 10 2.5 16 40 3 -39\nAs 13 2.5 9 40 3 -39\nAs 12 2.5 14 40 2 -39\nAs 3 2.8 17 84 8 -73", + "mbid": "mb-log-kvrh-00370", + "atom_sequences": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As", + "atom_sequences_plusplus": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As 5.47 5.47 16.1 90 90 90", + "crystal_text_llm": "5.5 5.5 16.1\n90 90 90\nMg\n0.80 0.80 0.50\nMg\n0.70 0.30 0.75\nMg\n0.30 0.70 0.25\nMg\n0.20 0.20 0.00\nAs\n0.40 0.48 0.88\nAs\n0.90 0.02 0.87\nAs\n0.98 0.10 0.63\nAs\n0.02 0.90 0.13\nAs\n0.68 0.07 0.20\nAs\n0.43 0.18 0.45\nAs\n0.57 0.82 0.95\nAs\n0.18 0.43 0.55\nAs\n0.82 0.57 0.05\nAs\n0.32 0.93 0.70\nAs\n0.07 0.68 0.80\nAs\n0.93 0.32 0.30\nAs\n0.60 0.52 0.38\nAs\n0.48 0.40 0.12\nAs\n0.52 0.60 0.62\nAs\n0.10 0.98 0.37", + "slices": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As 0 16 o o o 0 18 o o o 0 9 o + o 0 11 + o o 0 19 + o o 0 6 o + o 1 13 o - o 1 18 o o o 1 4 o o o 1 6 o o o 1 5 o o o 1 14 + o o 2 15 - o o 2 7 o o o 2 19 o o o 2 17 o o o 2 16 o o o 2 8 o + o 3 5 - o - 3 7 o - o 3 12 - o o 3 10 o - - 3 4 o o - 3 17 o o o 4 14 o o o 4 10 o o o 5 10 o - o 5 14 + - o 6 13 + - o 6 11 + o o 7 12 - o o 7 8 - + o 8 17 o o o 8 15 o o o 9 19 o - o 9 11 o o o 9 16 o o o 10 12 o o + 11 18 o o o 12 17 o o o 13 14 o o o 13 18 o o o 15 16 o o o 15 19 + - o " + }, + { + "local_env": "C2/c\nSr (2e) [P][Sr][P].[P].[P].[P].[P]\nP (4f) [Al]P([Sr])([Sr])([Sr])[Sr].[Al]\nAl (4f) [P][Al]([P])([P])[P]\nSr (4f) [P][Al][P][Sr][P].[P].[P].[P]\nP (4f) [Sr][Al]P1([Al])([Sr])[Sr][Sr]1", + "composition": "Al4P8Sr6", + "cif_symmetrized": "data_Sr3(AlP2)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 13.23\n_cell_length_b 10.22\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Sr3(AlP2)2\n_chemical_formula_sum 'Sr12 Al8 P16'\n_cell_volume 906.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 8 0.12 0.13 0.54 1.0\n Sr Sr1 4 0.0 0.4 0.25 1.0\n Al Al2 8 0.21 0.38 0.92 1.0\n P P3 8 0.12 0.18 0.02 1.0\n P P4 8 0.16 0.42 0.58 1.0\n", + "cif_p1": "data_Sr3(AlP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71\n_cell_length_b 8.36\n_cell_length_c 8.36\n_cell_angle_alpha 75.36\n_cell_angle_beta 89.1\n_cell_angle_gamma 89.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(AlP2)2\n_chemical_formula_sum 'Sr6 Al4 P8'\n_cell_volume 453.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.54 0.01 0.75 1.0\n Sr Sr13 1 0.96 0.25 0.99 1.0\n Sr Sr14 1 0.46 0.99 0.25 1.0\n Sr Sr15 1 0.04 0.75 0.01 1.0\n Sr Sr16 1 0.25 0.4 0.6 1.0\n Sr Sr17 1 0.75 0.6 0.4 1.0\n Al Al0 1 0.42 0.42 0.17 1.0\n Al Al1 1 0.08 0.83 0.58 1.0\n Al Al2 1 0.58 0.58 0.83 1.0\n Al Al3 1 0.92 0.17 0.42 1.0\n P P4 1 0.48 0.3 0.94 1.0\n P P5 1 0.02 0.06 0.7 1.0\n P P6 1 0.92 0.58 0.74 1.0\n P P7 1 0.58 0.26 0.42 1.0\n P P8 1 0.08 0.42 0.26 1.0\n P P9 1 0.42 0.74 0.58 1.0\n P P10 1 0.98 0.94 0.3 1.0\n P P11 1 0.52 0.7 0.06 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nSr 1 8.2 2 75\nSr 3 4.3 1 75 2 180\nSr 1 3.8 3 28 4 -59\nSr 3 3.8 5 48 1 0\nAl 6 3.5 5 59 4 -44\nAl 5 3.7 3 45 4 -96\nAl 5 3.5 6 59 2 44\nAl 6 3.7 1 45 7 -82\nP 9 2.4 5 61 1 -37\nP 5 3.2 1 60 11 -110\nP 9 2.4 2 54 6 -45\nP 10 2.4 7 29 1 -13\nP 7 2.4 4 54 5 45\nP 8 2.4 9 29 3 13\nP 6 3.2 3 60 13 -70\nP 7 2.4 6 61 3 37", + "mbid": "mb-log-kvrh-00373", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 6.71 8.36 8.36 75 89 89", + "crystal_text_llm": "6.7 8.4 8.4\n75 89 89\nSr\n0.54 0.01 0.75\nSr\n0.96 0.25 0.99\nSr\n0.46 0.99 0.25\nSr\n0.04 0.75 0.01\nSr\n0.25 0.40 0.60\nSr\n0.75 0.60 0.40\nAl\n0.42 0.42 0.17\nAl\n0.08 0.83 0.58\nAl\n0.58 0.58 0.83\nAl\n0.92 0.17 0.42\nP\n0.48 0.30 0.94\nP\n0.02 0.06 0.70\nP\n0.92 0.58 0.74\nP\n0.58 0.26 0.42\nP\n0.08 0.42 0.26\nP\n0.42 0.74 0.58\nP\n0.98 0.94 0.30\nP\n0.52 0.70 0.06", + "slices": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 0 15 o - o 0 17 o - + 0 11 o o o 0 11 + o o 0 4 o o o 0 10 o o o 0 8 o - o 0 13 o o o 0 9 o o o 1 9 o o + 1 12 o o o 1 10 o o o 1 10 + o o 1 8 o o o 1 11 + o o 1 16 o - + 1 4 + o o 1 14 + o + 2 15 o o o 2 7 o o o 2 16 - o o 2 16 o o o 2 6 o + o 2 17 o o o 2 5 o o o 2 10 o + - 2 13 o + o 3 12 - o - 3 17 - o o 3 17 o o o 3 5 - o o 3 11 o + - 3 16 - o o 3 14 o o o 3 6 o o o 3 7 o o - 4 9 - o o 4 11 o o o 4 14 o o o 4 7 o o o 4 12 - o o 4 13 o o o 4 10 o o o 4 6 o o o 4 15 o o o 4 8 o o o 5 13 o o o 5 6 o o o 5 8 o o o 5 17 o o o 5 15 o o o 5 14 + o o 5 9 o o o 5 12 o o o 5 16 o o o 5 7 + o o 6 14 o o o 6 10 o o - 6 13 o o o 6 17 o o o 7 12 - o o 7 16 - o o 7 11 o + o 7 15 o o o 8 10 o o o 8 15 o o o 8 17 o o + 8 12 o o o 9 13 o o o 9 16 o - o 9 11 + o o 9 14 + o o " + }, + { + "local_env": "P6/mmm\nCe (1a) [Hg]12[Hg]3[Ce]4562[Hg]1[Hg@]15[Hg@]6([Hg]34)[Ce]2341[Hg@]15[Hg@@]64[Ce]4785[Hg@]2([Hg@]34[Hg]68)[Hg]17\nHg (2d) [Hg]12[Ce@@]34[Ce@@]56[Hg]783[Ce@]31[Ce]197[Hg]7%103[Ce]3%112[Hg]245[Hg]8173[Ce]%10%112[Hg]69", + "composition": "CeHg2", + "cif_symmetrized": "data_CeHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeHg2\n_chemical_formula_sum 'Ce1 Hg2'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CeHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeHg2\n_chemical_formula_sum 'Ce1 Hg2'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ce\nHg 1 3.4\nHg 2 2.9 1 64", + "mbid": "mb-log-kvrh-00382", + "atom_sequences": "Ce Hg Hg", + "atom_sequences_plusplus": "Ce Hg Hg 5.09 5.09 3.4 90 90 120", + "crystal_text_llm": "5.1 5.1 3.4\n90 90 120\nCe\n0.00 0.00 0.00\nHg\n0.33 0.67 0.50\nHg\n0.67 0.33 0.50", + "slices": "Ce Hg Hg 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "I4/mmm\nNb (1a) Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) Cl[Nb]\nCl (4h) Cl[Nb]", + "composition": "Cl6NbRb2", + "cif_symmetrized": "data_Rb2NbCl6\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 10.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2NbCl6\n_chemical_formula_sum 'Rb4 Nb2 Cl12'\n_cell_volume 548.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.5 0.25 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n Cl Cl2 8 0.23 0.23 0.0 1.0\n Cl Cl3 4 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_Rb2NbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.26\n_cell_length_b 7.26\n_cell_length_c 7.26\n_cell_angle_alpha 91.78\n_cell_angle_beta 118.98\n_cell_angle_gamma 118.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2NbCl6\n_chemical_formula_sum 'Rb2 Nb1 Cl6'\n_cell_volume 274.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.75 0.25 1.0\n Rb Rb1 1 0.5 0.25 0.75 1.0\n Nb Nb2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.0 0.24 0.24 1.0\n Cl Cl4 1 0.0 0.76 0.76 1.0\n Cl Cl5 1 0.0 0.77 0.23 1.0\n Cl Cl6 1 0.53 0.77 0.77 1.0\n Cl Cl7 1 0.0 0.23 0.77 1.0\n Cl Cl8 1 0.47 0.23 0.23 1.0\n", + "zmatrix": "Rb\nRb 1 5.2\nNb 1 4.5 2 54\nCl 3 2.4 1 56 2 61\nCl 4 5.2 1 89 2 89\nCl 1 3.6 5 33 4 92\nCl 1 3.6 2 44 5 30\nCl 2 3.6 4 63 5 37\nCl 3 2.4 4 90 2 -45", + "mbid": "mb-log-kvrh-00395", + "atom_sequences": "Rb Rb Nb Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Nb Cl Cl Cl Cl Cl Cl 7.26 7.26 7.26 91 118 118", + "crystal_text_llm": "7.3 7.3 7.3\n91 118 118\nRb\n0.50 0.75 0.25\nRb\n0.50 0.25 0.75\nNb\n0.00 0.00 0.00\nCl\n0.00 0.24 0.24\nCl\n0.00 0.76 0.76\nCl\n0.00 0.77 0.23\nCl\n0.53 0.77 0.77\nCl\n0.00 0.23 0.77\nCl\n0.47 0.23 0.23", + "slices": "Rb Rb Nb Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 + + o 0 3 o o o 0 3 + + o 0 8 o + o 0 8 o o o 0 4 o o - 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o - 0 6 o o o 1 8 o o o 1 8 o o + 1 5 o - o 1 5 + o + 1 3 o o o 1 3 + o + 1 7 o o o 1 7 + o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 2 6 - - - 2 7 o o - 2 3 o o o 2 4 o - - 2 5 o - o 2 8 o o o " + }, + { + "local_env": "P2/m\nAu (1a) [Te][Au]([Te])([Te])[Te].[Te].[Te]\nCr (1f) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTe (2m) [Cr][Te][Cr].[Te].[Te].[Te].[Au]\nTe (2n) [Au][Te][Au].[Cr].[Te].[Te]", + "composition": "AuCrTe4", + "cif_symmetrized": "data_CrTe4Au\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.56\n_cell_length_b 4.08\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural CrTe4Au\n_chemical_formula_sum 'Cr1 Te4 Au1'\n_cell_volume 171.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.5 1.0\n Te Te1 2 0.22 0.5 0.82 1.0\n Te Te2 2 0.29 0.0 0.38 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CrTe4Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 5.56\n_cell_length_c 7.57\n_cell_angle_alpha 90.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTe4Au\n_chemical_formula_sum 'Cr1 Te4 Au1'\n_cell_volume 171.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.0 0.5 1.0\n Te Te1 1 0.5 0.78 0.18 1.0\n Te Te2 1 0.0 0.71 0.62 1.0\n Te Te3 1 0.5 0.22 0.82 1.0\n Te Te4 1 0.0 0.29 0.38 1.0\n Au Au5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cr\nTe 1 5.0\nTe 2 3.9 1 59\nTe 1 2.7 3 56 2 133\nTe 1 2.8 3 38 2 -70\nAu 5 3.3 1 89 2 89", + "mbid": "mb-log-kvrh-00404", + "atom_sequences": "Cr Te Te Te Te Au", + "atom_sequences_plusplus": "Cr Te Te Te Te Au 4.08 5.56 7.57 90 90 90", + "crystal_text_llm": "4.1 5.6 7.6\n90 90 90\nCr\n0.50 0.00 0.50\nTe\n0.50 0.78 0.18\nTe\n0.00 0.71 0.62\nTe\n0.50 0.22 0.82\nTe\n0.00 0.29 0.38\nAu\n0.00 0.00 0.00", + "slices": "Cr Te Te Te Te Au 0 2 o - o 0 2 + - o 0 4 o o o 0 4 + o o 0 1 o - o 0 3 o o o 1 5 o + o 1 5 + + o 2 4 o o o 2 5 o + + 3 5 o o + 3 5 + o + 4 5 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Zr]1O[Zr]2O[Zr]3O[Zr](O1)(O2)O3\nZr (4e) [O][Zr]([O])([O])([O])([O])[O].[O]\nO (4e) [O][Zr]1O[Zr]([O])O[Zr](O1)([O])[O]", + "composition": "O8Zr4", + "cif_symmetrized": "data_ZrO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.23\n_cell_length_b 5.27\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.28 0.04 0.21 1.0\n O O1 4 0.06 0.18 0.85 1.0\n O O2 4 0.45 0.74 0.98 1.0\n", + "cif_p1": "data_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.27\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.72 0.96 0.79 1.0\n Zr Zr1 1 0.72 0.54 0.29 1.0\n Zr Zr2 1 0.28 0.46 0.71 1.0\n Zr Zr3 1 0.28 0.04 0.21 1.0\n O O4 1 0.06 0.18 0.85 1.0\n O O5 1 0.06 0.32 0.35 1.0\n O O6 1 0.55 0.26 0.02 1.0\n O O7 1 0.45 0.76 0.48 1.0\n O O8 1 0.55 0.24 0.52 1.0\n O O9 1 0.45 0.74 0.98 1.0\n O O10 1 0.94 0.68 0.65 1.0\n O O11 1 0.94 0.82 0.15 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 62\nZr 3 3.5 2 60 1 180\nO 3 2.1 4 86 2 -164\nO 4 2.1 3 36 5 83\nO 4 2.2 2 37 6 132\nO 2 2.2 1 40 3 45\nO 3 2.2 4 40 2 -45\nO 1 2.2 3 37 8 152\nO 1 2.1 2 36 8 158\nO 2 2.1 11 83 8 108", + "mbid": "mb-log-kvrh-00409", + "atom_sequences": "Zr Zr Zr Zr O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Zr Zr O O O O O O O O 5.23 5.27 5.42 90 100 90", + "crystal_text_llm": "5.2 5.3 5.4\n90 100 90\nZr\n0.72 0.96 0.79\nZr\n0.72 0.54 0.29\nZr\n0.28 0.46 0.71\nZr\n0.28 0.04 0.21\nO\n0.06 0.18 0.85\nO\n0.06 0.32 0.35\nO\n0.55 0.26 0.02\nO\n0.45 0.76 0.48\nO\n0.55 0.24 0.52\nO\n0.45 0.74 0.98\nO\n0.94 0.68 0.65\nO\n0.94 0.82 0.15", + "slices": "Zr Zr Zr Zr O O O O O O O O 0 7 o o o 0 9 o o o 0 8 o + o 0 6 o + + 0 10 o o o 0 11 o o + 0 4 + + o 1 6 o o o 1 8 o o o 1 9 o o - 1 7 o o o 1 5 + o o 1 11 o o o 1 10 o o o 2 5 o o o 2 4 o o o 2 10 - o o 2 8 o o o 2 6 o o + 2 7 o o o 2 9 o o o 3 11 - - o 3 4 o o - 3 5 o o o 3 9 o - - 3 7 o - o 3 6 o o o 3 8 o o o 4 6 o o + 5 8 o o o 6 9 o - - 6 9 o o - 6 8 o o - 6 8 o o o 7 9 o o - 7 9 o o o 7 10 o o o 7 8 o o o 7 8 o + o 9 11 o o + " + }, + { + "local_env": "Pnma\nMg (4a) [O][Mg][O].[O].[O].[O].[O]\nO (4c) [Mg]O[Si].[Mg]\nO (4c) [Mg][Si]O[Mg].[Ca]\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [Mg]O[Si].[Ca]", + "composition": "Ca4Mg4O16Si4", + "cif_symmetrized": "data_CaMgSiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.22\n_cell_length_b 6.43\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaMgSiO4\n_chemical_formula_sum 'Ca4 Mg4 Si4 O16'\n_cell_volume 351.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.22 0.25 0.52 1.0\n Mg Mg1 4 0.0 0.0 0.0 1.0\n Si Si2 4 0.08 0.75 0.59 1.0\n O O3 8 0.15 0.54 0.73 1.0\n O O4 4 0.05 0.25 0.25 1.0\n O O5 4 0.08 0.75 0.25 1.0\n", + "cif_p1": "data_CaMgSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 6.43\n_cell_length_c 11.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgSiO4\n_chemical_formula_sum 'Ca4 Mg4 Si4 O16'\n_cell_volume 351.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca24 1 0.02 0.75 0.72 1.0\n Ca Ca25 1 0.98 0.25 0.28 1.0\n Ca Ca26 1 0.48 0.75 0.22 1.0\n Ca Ca27 1 0.52 0.25 0.78 1.0\n Mg Mg16 1 0.0 0.0 0.0 1.0\n Mg Mg17 1 0.0 0.5 0.0 1.0\n Mg Mg18 1 0.5 0.0 0.5 1.0\n Mg Mg19 1 0.5 0.5 0.5 1.0\n Si Si20 1 0.09 0.25 0.58 1.0\n Si Si21 1 0.41 0.25 0.08 1.0\n Si Si22 1 0.91 0.75 0.42 1.0\n Si Si23 1 0.59 0.75 0.92 1.0\n O O0 1 0.23 0.46 0.65 1.0\n O O1 1 0.73 0.54 0.85 1.0\n O O2 1 0.77 0.96 0.35 1.0\n O O3 1 0.27 0.04 0.15 1.0\n O O4 1 0.77 0.54 0.35 1.0\n O O5 1 0.27 0.46 0.15 1.0\n O O6 1 0.23 0.04 0.65 1.0\n O O7 1 0.73 0.96 0.85 1.0\n O O8 1 0.75 0.75 0.05 1.0\n O O9 1 0.25 0.25 0.45 1.0\n O O10 1 0.25 0.25 0.95 1.0\n O O11 1 0.75 0.75 0.55 1.0\n O O12 1 0.25 0.75 0.92 1.0\n O O13 1 0.75 0.25 0.58 1.0\n O O14 1 0.75 0.25 0.08 1.0\n O O15 1 0.25 0.75 0.42 1.0\n", + "zmatrix": "Ca\nCa 1 7.6\nCa 2 4.1 1 53\nCa 1 4.1 2 53 3 -180\nMg 3 5.9 2 70 4 -104\nMg 5 3.2 3 35 2 -159\nMg 4 3.5 2 35 3 105\nMg 7 3.2 3 33 4 0\nSi 7 2.7 8 54 4 67\nSi 5 2.7 6 54 2 -9\nSi 8 2.7 3 57 2 74\nSi 1 3.5 4 56 8 -114\nO 9 1.7 8 52 1 -25\nO 12 1.7 4 29 13 -122\nO 11 1.7 3 53 8 -129\nO 10 1.7 5 52 6 133\nO 11 1.7 8 52 2 25\nO 10 1.7 6 52 3 25\nO 9 1.7 7 52 4 -54\nO 12 1.7 14 106 1 -93\nO 3 2.3 18 87 10 43\nO 9 1.7 7 51 8 53\nO 4 2.3 14 87 12 -43\nO 11 1.7 8 51 15 90\nO 12 1.6 1 40 20 127\nO 7 2.2 8 43 4 -53\nO 10 1.6 2 40 16 -127\nO 8 2.2 3 45 24 85", + "mbid": "mb-log-kvrh-00423", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 4.87 6.43 11.22 90 90 90", + "crystal_text_llm": "4.9 6.4 11.2\n90 90 90\nCa\n0.02 0.75 0.72\nCa\n0.98 0.25 0.28\nCa\n0.48 0.75 0.22\nCa\n0.52 0.25 0.78\nMg\n0.00 0.00 0.00\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.50\nSi\n0.09 0.25 0.58\nSi\n0.41 0.25 0.08\nSi\n0.91 0.75 0.42\nSi\n0.59 0.75 0.92\nO\n0.23 0.46 0.65\nO\n0.73 0.54 0.85\nO\n0.77 0.96 0.35\nO\n0.27 0.04 0.15\nO\n0.77 0.54 0.35\nO\n0.27 0.46 0.15\nO\n0.23 0.04 0.65\nO\n0.73 0.96 0.85\nO\n0.75 0.75 0.05\nO\n0.25 0.25 0.45\nO\n0.25 0.25 0.95\nO\n0.75 0.75 0.55\nO\n0.25 0.75 0.92\nO\n0.75 0.25 0.58\nO\n0.75 0.25 0.08\nO\n0.25 0.75 0.42", + "slices": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 0 13 - o o 0 23 - o o 0 19 - o o 0 12 o o o 0 18 o + o 0 24 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 21 + o o 2 17 o o o 2 15 o + o 2 27 o o o 2 16 o o o 2 20 o o o 2 14 o o o 3 18 o o o 3 12 o o o 3 22 o o o 3 19 o - o 3 25 o o o 3 13 o o o 4 19 - - - 4 20 - - o 4 26 - o o 4 24 o - - 4 22 o o - 4 15 o o o 5 26 - o o 5 13 - o - 5 20 - o o 5 22 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 21 o o o 6 18 o o o 6 14 o - o 6 23 o - o 6 25 o o o 7 21 o o o 7 12 o o o 7 27 o o o 7 25 o o o 7 16 o o o 7 23 o o o 8 25 - o o 8 18 o o o 8 21 o o o 8 12 o o o 9 15 o o o 9 22 o o - 9 17 o o o 9 26 o o o 10 16 o o o 10 14 o o o 10 23 o o o 10 27 + o o 11 24 o o o 11 13 o o o 11 19 o o o 11 20 o o + " + }, + { + "local_env": "C2/m\nN (2i) [Ca][Co]1[Co][N]1([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Co]1[Ca][Ca]1\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N][Co].[N][Co].[N].[N]\nCo (2i) [N][Co]([N])[N]", + "composition": "Ca4Co2N4", + "cif_symmetrized": "data_Ca2CoN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.8\n_cell_length_b 4.95\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 122.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ca2CoN2\n_chemical_formula_sum 'Ca8 Co4 N8'\n_cell_volume 303.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.04 0.0 0.77 1.0\n Ca Ca1 4 0.18 0.5 0.6 1.0\n Co Co2 4 0.12 0.5 0.12 1.0\n N N3 4 0.02 0.5 0.8 1.0\n N N4 4 0.19 0.0 0.62 1.0\n", + "cif_p1": "data_Ca2CoN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.94\n_cell_length_c 6.47\n_cell_angle_alpha 65.33\n_cell_angle_beta 67.52\n_cell_angle_gamma 65.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CoN2\n_chemical_formula_sum 'Ca4 Co2 N4'\n_cell_volume 151.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.24 0.4 1.0\n Ca Ca1 1 0.32 0.76 0.6 1.0\n Ca Ca2 1 0.04 0.69 0.23 1.0\n Ca Ca3 1 0.96 0.31 0.77 1.0\n Co Co4 1 0.38 0.12 0.12 1.0\n Co Co5 1 0.62 0.88 0.88 1.0\n N N6 1 0.19 0.24 0.38 1.0\n N N7 1 0.81 0.76 0.62 1.0\n N N8 1 0.48 0.24 0.8 1.0\n N N9 1 0.52 0.76 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nCa 1 3.4 2 61\nCa 2 3.4 1 61 3 180\nCo 1 3.1 3 60 2 171\nCo 2 3.1 4 60 1 -171\nN 5 1.8 3 43 1 61\nN 6 1.8 4 43 2 -61\nN 1 2.4 4 47 2 -65\nN 2 2.4 3 47 1 65", + "mbid": "mb-log-kvrh-00424", + "atom_sequences": "Ca Ca Ca Ca Co Co N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Co Co N N N N 4.95 5.94 6.47 65 67 65", + "crystal_text_llm": "4.9 5.9 6.5\n65 67 65\nCa\n0.68 0.24 0.40\nCa\n0.32 0.76 0.60\nCa\n0.04 0.69 0.23\nCa\n0.96 0.31 0.77\nCo\n0.38 0.12 0.12\nCo\n0.62 0.88 0.88\nN\n0.19 0.24 0.38\nN\n0.81 0.76 0.62\nN\n0.48 0.24 0.80\nN\n0.52 0.76 0.20", + "slices": "Ca Ca Ca Ca Co Co N N N N 0 7 o - o 0 5 o - o 0 6 o o o 0 6 + o o 0 8 o o o 0 9 o o o 1 7 - o o 1 7 o o o 1 8 o o o 1 9 o o o 1 6 o + o 1 4 o + o 2 6 o o o 2 9 - o o 2 9 o o o 2 7 - o o 3 8 o o o 3 8 + o o 3 6 + o o 3 7 o o o 4 6 o o o 4 9 o - o 4 8 o o - 5 9 o o + 5 8 o + o 5 7 o o o " + }, + { + "local_env": "R-3\nSe (2c) [Ir][Se][Ir].[Se].[Ir]\nIr (3e) [Se][Ir]([Se])([Se])([Se])([Se])[Se]\nSe (6f) [Se][Se][Ir].[Se].[Se].[Ir]", + "composition": "Ir3Se8", + "cif_symmetrized": "data_Ir3Se8\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 8.61\n_cell_length_b 8.61\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Ir3Se8\n_chemical_formula_sum 'Ir9 Se24'\n_cell_volume 667.98\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 9 0.0 0.5 0.0 1.0\n Se Se1 18 0.01 0.26 0.87 1.0\n Se Se2 6 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ir3Se8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.49\n_cell_angle_gamma 90.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir3Se8\n_chemical_formula_sum 'Ir3 Se8'\n_cell_volume 222.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir8 1 0.5 0.0 0.5 1.0\n Ir Ir9 1 0.0 0.5 0.5 1.0\n Ir Ir10 1 0.5 0.5 0.0 1.0\n Se Se0 1 0.38 0.12 0.88 1.0\n Se Se1 1 0.12 0.88 0.38 1.0\n Se Se2 1 0.88 0.38 0.12 1.0\n Se Se3 1 0.37 0.37 0.37 1.0\n Se Se4 1 0.63 0.63 0.63 1.0\n Se Se5 1 0.12 0.62 0.88 1.0\n Se Se6 1 0.88 0.12 0.62 1.0\n Se Se7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Ir\nIr 1 4.3\nIr 1 4.3 2 60\nSe 1 2.5 2 66 3 145\nSe 2 2.5 3 66 4 126\nSe 3 2.5 1 66 4 109\nSe 3 2.5 1 31 2 19\nSe 7 2.6 6 75 5 -66\nSe 2 2.5 5 86 4 48\nSe 1 2.5 6 58 4 -61\nSe 3 2.5 5 58 6 -61", + "mbid": "mb-log-kvrh-00426", + "atom_sequences": "Ir Ir Ir Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Ir Ir Ir Se Se Se Se Se Se Se Se 6.06 6.06 6.06 90 90 90", + "crystal_text_llm": "6.1 6.1 6.1\n90 90 90\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nSe\n0.38 0.12 0.88\nSe\n0.12 0.88 0.38\nSe\n0.88 0.38 0.12\nSe\n0.37 0.37 0.37\nSe\n0.63 0.63 0.63\nSe\n0.12 0.62 0.88\nSe\n0.88 0.12 0.62\nSe\n0.62 0.88 0.12", + "slices": "Ir Ir Ir Se Se Se Se Se Se Se Se 0 4 o - o 0 6 o o o 0 3 o o o 0 10 o - o 0 7 o - o 0 9 o o o 1 5 - o o 1 9 - o o 1 7 - o o 1 6 o o o 1 4 o o o 1 8 o o o 2 3 o o - 2 6 o o o 2 8 o o - 2 5 o o o 2 7 o o - 2 10 o o o 3 10 o - + 4 9 - + o 5 8 + o - 6 7 o o o " + }, + { + "local_env": "P-62m\nGe (1b) [Mn@@]123[Nb@@]45[Mn]673[Mn]382[Nb@]21[Mn@@]14[Mn]495[Mn]21([Ge]634)[Nb]789\nGe (2c) [Nb@]123[Nb@]45[Nb@@]61[Mn]172[Nb@@]28[Mn]956[Ge@]51[Mn]134[Nb]725[Nb@]891\nMn (3f) [Nb]12[Nb]3[Nb@@]45[Ge@@]67[Mn]89%102[Mn]2%11%12%1336[Ge@]31[Nb]8[Nb]123[Ge@@]5%13[Nb@@]21[Ge@]9%11[Mn]47%10%122\nNb (3g) [Mn]1[Ge]2[Mn]3[Mn]4[Ge]1[Nb]152[Mn]2[Ge]1[Mn]1[Ge@@]34[Mn]1[Ge]52", + "composition": "Ge3Mn3Nb3", + "cif_symmetrized": "data_MnNbGe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural MnNbGe\n_chemical_formula_sum 'Mn3 Nb3 Ge3'\n_cell_volume 133.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.24 0.0 1.0\n Nb Nb1 3 0.0 0.58 0.5 1.0\n Ge Ge2 2 0.33 0.67 0.0 1.0\n Ge Ge3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_MnNbGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbGe\n_chemical_formula_sum 'Mn3 Nb3 Ge3'\n_cell_volume 133.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.76 0.76 0.0 1.0\n Mn Mn1 1 0.24 0.0 0.0 1.0\n Mn Mn2 1 0.0 0.24 0.0 1.0\n Nb Nb6 1 0.0 0.58 0.5 1.0\n Nb Nb7 1 0.42 0.42 0.5 1.0\n Nb Nb8 1 0.58 0.0 0.5 1.0\n Ge Ge3 1 0.67 0.33 0.0 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 4.3\nMn 2 2.7 1 72\nNb 3 2.9 1 81 2 139\nNb 1 2.9 2 44 3 70\nNb 2 2.9 5 69 1 100\nGe 1 2.5 2 30 6 41\nGe 3 2.4 2 57 5 -68\nGe 3 2.5 1 30 5 110", + "mbid": "mb-log-kvrh-00467", + "atom_sequences": "Mn Mn Mn Nb Nb Nb Ge Ge Ge", + "atom_sequences_plusplus": "Mn Mn Mn Nb Nb Nb Ge Ge Ge 6.43 6.43 3.74 90 90 120", + "crystal_text_llm": "6.4 6.4 3.7\n90 90 120\nMn\n0.76 0.76 0.00\nMn\n0.24 0.00 0.00\nMn\n0.00 0.24 0.00\nNb\n0.00 0.58 0.50\nNb\n0.42 0.42 0.50\nNb\n0.58 0.00 0.50\nGe\n0.67 0.33 0.00\nGe\n0.00 0.00 0.50\nGe\n0.33 0.67 0.00", + "slices": "Mn Mn Mn Nb Nb Nb Ge Ge Ge 0 4 o o - 0 4 o o o 0 8 o o o 0 5 o + - 0 5 o + o 0 3 + o - 0 3 + o o 0 6 o o o 0 7 + + - 0 7 + + o 0 2 + + o 0 1 + + o 1 3 o - - 1 3 o - o 1 7 o o - 1 7 o o o 1 4 o o - 1 4 o o o 1 2 o o o 1 8 o - o 1 5 o o - 1 5 o o o 1 6 o o o 2 5 - o - 2 5 - o o 2 3 o o - 2 3 o o o 2 6 - o o 2 7 o o - 2 7 o o o 2 4 o o - 2 4 o o o 2 8 o o o 3 6 - o o 3 6 - o + 3 7 o + o 3 8 o o o 3 8 o o + 4 7 o o o 4 8 o o o 4 8 o o + 4 6 o o o 4 6 o o + 5 8 o - o 5 8 o - + 5 6 o o o 5 6 o o + 5 7 + o o " + }, + { + "local_env": "P4/nmm\nP (2a) [P]1[U@]23[P][U@@]45[U@@]61[P@@]34[U@]2([P]6)[P]5\nU (2c) [P][U]([Se])([Se])([P])([P])[P].[Se].[Se].[Se]\nSe (2c) [Se]1[U]2[U@@]34[Se][U@@]51[Se][U]4[U@@]2([Se]5)[Se]3", + "composition": "P2Se2U2", + "cif_symmetrized": "data_UPSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UPSe\n_chemical_formula_sum 'U2 P2 Se2'\n_cell_volume 124.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.75 1.0\n P P1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_UPSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UPSe\n_chemical_formula_sum 'U2 P2 Se2'\n_cell_volume 124.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.75 1.0\n U U5 1 0.25 0.25 0.25 1.0\n P P0 1 0.25 0.75 0.0 1.0\n P P1 1 0.75 0.25 0.0 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n", + "zmatrix": "U\nU 1 4.9\nP 2 2.9 1 110\nP 3 2.7 2 62 1 102\nSe 1 2.9 2 37 3 149\nSe 2 2.9 1 37 5 -180", + "mbid": "mb-log-kvrh-00469", + "atom_sequences": "U U P P Se Se", + "atom_sequences_plusplus": "U U P P Se Se 3.88 3.88 8.32 90 90 90", + "crystal_text_llm": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.75\nU\n0.25 0.25 0.25\nP\n0.25 0.75 0.00\nP\n0.75 0.25 0.00\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37", + "slices": "U U P P Se Se 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o o - 2 5 o o o 2 5 - o o 3 4 + o - 3 4 o o - 3 5 o o o 3 5 o - o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Rh].[Mg]", + "composition": "F6MgRh", + "cif_symmetrized": "data_MgRhF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgRhF6\n_chemical_formula_sum 'Mg3 Rh3 F18'\n_cell_volume 316.56\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 -0.0 0.0 0.5 1.0\n Rh Rh1 3 0.0 0.0 0.0 1.0\n F F2 18 0.01 0.63 0.75 1.0\n", + "cif_p1": "data_MgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 56.53\n_cell_angle_beta 56.53\n_cell_angle_gamma 56.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhF6\n_chemical_formula_sum 'Mg1 Rh1 F6'\n_cell_volume 105.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Rh Rh7 1 0.0 0.0 0.0 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", + "zmatrix": "Mg\nRh 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 4 90 3 -89\nF 1 2.0 3 90 5 91\nF 1 2.0 4 90 6 -132\nF 1 2.0 6 90 7 89", + "mbid": "mb-log-kvrh-00471", + "atom_sequences": "Mg Rh F F F F F F", + "atom_sequences_plusplus": "Mg Rh F F F F F F 5.45 5.45 5.45 56 56 56", + "crystal_text_llm": "5.5 5.5 5.5\n56 56 56\nMg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", + "slices": "Mg Rh F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "R-3m\nPt (1a) [O][Pt][O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Pt]", + "composition": "CoO2Pt", + "cif_symmetrized": "data_CoPtO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.85\n_cell_length_b 2.85\n_cell_length_c 17.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoPtO2\n_chemical_formula_sum 'Co3 Pt3 O6'\n_cell_volume 126.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 -0.0 -0.0 0.5 1.0\n Pt Pt1 3 -0.0 -0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CoPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 6.2\n_cell_angle_alpha 26.6\n_cell_angle_beta 26.6\n_cell_angle_gamma 26.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPtO2\n_chemical_formula_sum 'Co1 Pt1 O2'\n_cell_volume 42.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co3 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 1.0 1.0 1.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O2 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Co\nPt 1 9.0\nO 2 2.0 1 0\nO 1 7.0 3 180 2 90", + "mbid": "mb-log-kvrh-00478", + "atom_sequences": "Co Pt O O", + "atom_sequences_plusplus": "Co Pt O O 6.2 6.2 6.2 26 26 26", + "crystal_text_llm": "6.2 6.2 6.2\n26 26 26\nCo\n0.50 0.50 0.50\nPt\n1.00 1.00 1.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Co Pt O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 + + + " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nSc (2g) [O][Sc]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Sc].[Sc]\nO (4j) [Si]O[Sc].[Sc]", + "composition": "O7Sc2Si2", + "cif_symmetrized": "data_Sc2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.56\n_cell_length_b 8.59\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc2Si2O7\n_chemical_formula_sum 'Sc4 Si4 O14'\n_cell_volume 260.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.23 0.16 0.21 1.0\n O O3 4 0.11 0.5 0.28 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sc2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 105.29\n_cell_angle_beta 97.77\n_cell_angle_gamma 97.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2O7\n_chemical_formula_sum 'Sc2 Si2 O7'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc9 1 0.0 0.31 0.69 1.0\n Sc Sc10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.79 0.92 0.61 1.0\n O O1 1 0.21 0.39 0.08 1.0\n O O2 1 0.21 0.08 0.39 1.0\n O O3 1 0.79 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.28 0.61 0.61 1.0\n O O6 1 0.72 0.39 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSi 2 3.3 1 61\nSi 1 3.4 2 61 3 73\nO 4 1.6 2 89 3 88\nO 3 1.6 2 35 1 147\nO 3 1.6 1 35 6 -129\nO 4 1.6 5 110 1 116\nO 3 1.6 6 108 7 118\nO 4 1.6 1 29 2 -11\nO 3 1.6 9 103 4 0", + "mbid": "mb-log-kvrh-00481", + "atom_sequences": "Sc Sc Si Si O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Si Si O O O O O O O 4.74 5.4 5.4 105 97 97", + "crystal_text_llm": "4.7 5.4 5.4\n105 97 97\nSc\n0.00 0.31 0.69\nSc\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.79 0.92 0.61\nO\n0.21 0.39 0.08\nO\n0.21 0.08 0.39\nO\n0.79 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.28 0.61 0.61\nO\n0.72 0.39 0.39", + "slices": "Sc Sc Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nZn (4a) [O][Zn]([O])([O])[O].[O].[O]\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nO (8d) [S]O[Zn]", + "composition": "O16S4Zn4", + "cif_symmetrized": "data_ZnSO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.7\n_cell_length_b 6.83\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZnSO4\n_chemical_formula_sum 'Zn4 S4 O16'\n_cell_volume 288.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n S S1 4 0.18 0.75 0.53 1.0\n O O2 8 0.13 0.57 0.67 1.0\n O O3 4 0.12 0.75 0.24 1.0\n O O4 4 0.15 0.25 0.05 1.0\n", + "cif_p1": "data_ZnSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 6.83\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSO4\n_chemical_formula_sum 'Zn4 S4 O16'\n_cell_volume 288.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn20 1 0.5 0.5 0.5 1.0\n Zn Zn21 1 0.0 0.5 0.0 1.0\n Zn Zn22 1 0.5 0.0 0.5 1.0\n Zn Zn23 1 0.0 0.0 0.0 1.0\n S S16 1 0.97 0.75 0.32 1.0\n S S17 1 0.47 0.25 0.18 1.0\n S S18 1 0.03 0.25 0.68 1.0\n S S19 1 0.53 0.75 0.82 1.0\n O O0 1 0.17 0.43 0.63 1.0\n O O1 1 0.67 0.57 0.87 1.0\n O O2 1 0.83 0.93 0.37 1.0\n O O3 1 0.33 0.07 0.13 1.0\n O O4 1 0.83 0.57 0.37 1.0\n O O5 1 0.33 0.43 0.13 1.0\n O O6 1 0.17 0.07 0.63 1.0\n O O7 1 0.67 0.93 0.87 1.0\n O O8 1 0.24 0.75 0.88 1.0\n O O9 1 0.74 0.25 0.62 1.0\n O O10 1 0.76 0.25 0.12 1.0\n O O11 1 0.26 0.75 0.38 1.0\n O O12 1 0.55 0.75 0.65 1.0\n O O13 1 0.05 0.25 0.85 1.0\n O O14 1 0.45 0.25 0.35 1.0\n O O15 1 0.95 0.75 0.15 1.0\n", + "zmatrix": "Zn\nZn 1 5.0\nZn 1 3.4 2 90\nZn 2 3.4 3 56 1 180\nS 1 3.2 2 86 3 122\nS 2 3.2 4 58 1 27\nS 1 3.2 3 58 6 121\nS 1 3.3 7 84 5 -32\nO 7 1.5 1 25 8 47\nO 8 1.5 9 81 1 -87\nO 5 1.5 1 89 8 -47\nO 6 1.5 4 25 3 43\nO 5 1.5 1 25 11 180\nO 6 1.5 2 25 12 180\nO 7 1.5 3 25 9 180\nO 8 1.5 10 114 11 -92\nO 8 1.5 10 109 16 -123\nO 1 2.3 3 43 9 103\nO 6 1.5 12 109 14 -123\nO 1 2.3 13 88 11 42\nO 8 1.5 1 32 10 143\nO 7 1.5 9 107 15 117\nO 6 1.5 1 32 3 11\nO 5 1.5 13 107 11 -117", + "mbid": "mb-log-kvrh-00487", + "atom_sequences": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 4.85 6.83 8.7 90 90 90", + "crystal_text_llm": "4.8 6.8 8.7\n90 90 90\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.97 0.75 0.32\nS\n0.47 0.25 0.18\nS\n0.03 0.25 0.68\nS\n0.53 0.75 0.82\nO\n0.17 0.43 0.63\nO\n0.67 0.57 0.87\nO\n0.83 0.93 0.37\nO\n0.33 0.07 0.13\nO\n0.83 0.57 0.37\nO\n0.33 0.43 0.13\nO\n0.17 0.07 0.63\nO\n0.67 0.93 0.87\nO\n0.24 0.75 0.88\nO\n0.74 0.25 0.62\nO\n0.76 0.25 0.12\nO\n0.26 0.75 0.38\nO\n0.55 0.75 0.65\nO\n0.05 0.25 0.85\nO\n0.45 0.25 0.35\nO\n0.95 0.75 0.15", + "slices": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 0 22 o o o 0 8 o o o 0 19 o o o 0 17 o o o 0 12 o o o 0 20 o o o 1 18 - o o 1 9 - o - 1 23 - o o 1 21 o o - 1 13 o o o 1 16 o o - 2 19 o - o 2 22 o o o 2 14 o o o 2 10 o - o 2 20 o - o 2 17 o o o 3 15 - - - 3 23 - - o 3 18 - o o 3 16 o - - 3 21 o o - 3 11 o o o 4 12 o o o 4 23 o o o 4 10 o o o 4 19 + o o 5 11 o o o 5 13 o o o 5 22 o o o 5 18 o o o 6 17 - o o 6 14 o o o 6 8 o o o 6 21 o o o 7 16 o o o 7 9 o o o 7 20 o o o 7 15 o o o " + }, + { + "local_env": "Ibam\nAl (2a) [Na][P][Al]([P][Na])([P][Na])[P][Na]\nNa (2b) [Na][P].[Na][P].[Na][P].[Na].[Na].[Na].[Na].[P]\nNa (4j) [Na]P([Al]P([Na])[Na])[Al]P([Na])[Na].[Na][P][Na]\nP (4j) [Na][Al]P([Na])([Na])([Na])[Na].[Na][Al]", + "composition": "Al2Na6P4", + "cif_symmetrized": "data_Na3AlP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.83\n_cell_length_b 13.25\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Na3AlP2\n_chemical_formula_sum 'Na12 Al4 P8'\n_cell_volume 548.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.18 0.19 0.5 1.0\n Na Na1 4 0.0 0.5 0.25 1.0\n Al Al2 4 0.0 0.0 0.25 1.0\n P P3 8 0.2 0.1 0.0 1.0\n", + "cif_p1": "data_Na3AlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.83\n_cell_length_c 8.05\n_cell_angle_alpha 115.12\n_cell_angle_beta 112.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3AlP2\n_chemical_formula_sum 'Na6 Al2 P4'\n_cell_volume 274.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.5 0.0 1.0\n Na Na1 1 0.25 0.5 0.0 1.0\n Na Na2 1 0.81 0.99 0.62 1.0\n Na Na3 1 0.31 0.62 0.61 1.0\n Na Na4 1 0.69 0.38 0.39 1.0\n Na Na5 1 0.19 0.01 0.38 1.0\n Al Al6 1 0.25 0.0 0.0 1.0\n Al Al7 1 0.75 0.0 0.0 1.0\n P P8 1 0.4 0.1 0.8 1.0\n P P9 1 0.6 0.9 0.2 1.0\n P P10 1 0.9 0.7 0.8 1.0\n P P11 1 0.1 0.3 0.2 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 4.5 2 70\nNa 3 3.9 2 64 1 -137\nNa 4 3.5 1 31 2 132\nNa 4 3.7 5 66 2 101\nAl 6 3.2 5 52 2 46\nAl 7 3.0 5 62 1 57\nP 6 2.9 4 83 5 109\nP 3 2.9 2 38 1 63\nP 5 2.9 3 49 4 -71\nP 7 2.4 4 25 6 101", + "mbid": "mb-log-kvrh-00488", + "atom_sequences": "Na Na Na Na Na Na Al Al P P P P", + "atom_sequences_plusplus": "Na Na Na Na Na Na Al Al P P P P 6.06 6.83 8.05 115 112 90", + "crystal_text_llm": "6.1 6.8 8.0\n115 112 90\nNa\n0.75 0.50 0.00\nNa\n0.25 0.50 0.00\nNa\n0.81 0.99 0.62\nNa\n0.31 0.62 0.61\nNa\n0.69 0.38 0.39\nNa\n0.19 0.01 0.38\nAl\n0.25 0.00 0.00\nAl\n0.75 0.00 0.00\nP\n0.40 0.10 0.80\nP\n0.60 0.90 0.20\nP\n0.90 0.70 0.80\nP\n0.10 0.30 0.20", + "slices": "Na Na Na Na Na Na Al Al P P P P 0 8 o o - 0 7 o + o 0 7 o o o 0 9 o o o 0 1 o o o 0 1 + o o 0 11 + o o 0 10 o o - 0 2 o - - 0 3 o o - 0 4 o o o 0 5 + + o 1 11 o o o 1 6 o + o 1 6 o o o 1 10 - o - 1 8 o o - 1 9 o o o 1 2 - - - 1 3 o o - 1 4 o o o 1 5 o + o 2 9 o o o 2 5 o + o 2 5 + + o 2 4 o + o 2 4 o o o 2 8 o + o 2 8 + + o 2 7 o + + 2 10 o o o 2 6 + + + 3 11 o o o 3 4 - o o 3 4 o o o 3 8 o + o 3 5 o + o 3 5 o o o 3 6 o + + 3 10 - o o 3 10 o o o 3 7 o + + 4 6 o o o 4 11 o o o 4 11 + o o 4 7 o o o 4 9 o - o 4 10 o o o 5 7 - o o 5 9 - - o 5 9 o - o 5 11 o o o 5 6 o o o 5 8 o o o 6 10 - - - 6 11 o o o 6 9 o - o 6 8 o o - 7 9 o - o 7 8 o o - 7 10 o - - 7 11 + o o " + }, + { + "local_env": "C2/c\nO (2e) [C]=O\nC (2e) [O]C(=O)[O]\nO (4f) [C]=O\nLi (4f) [Li][O].[O].[O].[O]", + "composition": "C2Li4O6", + "cif_symmetrized": "data_Li2CO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.42\n_cell_length_b 5.04\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li8 C4 O12'\n_cell_volume 245.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.2 0.45 0.34 1.0\n C C1 4 0.0 0.07 0.75 1.0\n O O2 8 0.15 0.06 0.31 1.0\n O O3 4 0.0 0.32 0.75 1.0\n", + "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 6.35\n_cell_angle_alpha 69.38\n_cell_angle_beta 69.38\n_cell_angle_gamma 61.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 122.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.65 0.75 0.16 1.0\n Li Li1 1 0.25 0.35 0.34 1.0\n Li Li2 1 0.35 0.25 0.84 1.0\n Li Li3 1 0.75 0.65 0.66 1.0\n C C4 1 0.07 0.93 0.75 1.0\n C C5 1 0.93 0.07 0.25 1.0\n O O6 1 0.32 0.68 0.75 1.0\n O O7 1 0.68 0.32 0.25 1.0\n O O8 1 0.08 0.21 0.69 1.0\n O O9 1 0.79 0.92 0.81 1.0\n O O10 1 0.92 0.79 0.31 1.0\n O O11 1 0.21 0.08 0.19 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.2 1 85\nLi 3 3.1 1 49 2 -180\nC 3 2.9 4 58 1 -81\nC 1 2.9 2 58 3 81\nO 5 1.3 3 32 4 0\nO 6 1.3 1 32 2 0\nO 3 2.0 2 38 7 127\nO 4 2.0 7 110 5 48\nO 1 2.0 4 38 8 -127\nO 2 2.0 8 110 9 -120", + "mbid": "mb-log-kvrh-00495", + "atom_sequences": "Li Li Li Li C C O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li C C O O O O O O 4.91 4.91 6.35 69 69 61", + "crystal_text_llm": "4.9 4.9 6.3\n69 69 61\nLi\n0.65 0.75 0.16\nLi\n0.25 0.35 0.34\nLi\n0.35 0.25 0.84\nLi\n0.75 0.65 0.66\nC\n0.07 0.93 0.75\nC\n0.93 0.07 0.25\nO\n0.32 0.68 0.75\nO\n0.68 0.32 0.25\nO\n0.08 0.21 0.69\nO\n0.79 0.92 0.81\nO\n0.92 0.79 0.31\nO\n0.21 0.08 0.19", + "slices": "Li Li Li Li C C O O O O O O 0 7 o o o 0 11 o + o 0 9 o o - 0 10 o o o 1 11 o o o 1 8 o o o 1 10 - o o 1 7 o o o 2 8 o o o 2 11 o o + 2 9 o - o 2 6 o o o 3 6 o o o 3 8 + o o 3 10 o o o 3 9 o o o 4 9 - o o 4 6 o o o 4 8 o + o 5 10 o - o 5 7 o o o 5 11 + o o " + }, + { + "local_env": "C2/m\nTh (1a) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].O=[Ti]\nO (2i) [Ti]O[Th].[Th]\nO (2i) [Ti]O[Ti].[Th]", + "composition": "O6ThTi2", + "cif_symmetrized": "data_ThTi2O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.96\n_cell_length_b 3.85\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural ThTi2O6\n_chemical_formula_sum 'Th2 Ti4 O12'\n_cell_volume 237.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.18 0.0 0.61 1.0\n O O2 4 0.02 0.0 0.69 1.0\n O O3 4 0.15 0.5 0.11 1.0\n O O4 4 0.22 0.5 0.6 1.0\n", + "cif_p1": "data_ThTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 5.34\n_cell_length_c 6.65\n_cell_angle_alpha 71.59\n_cell_angle_beta 73.19\n_cell_angle_gamma 68.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThTi2O6\n_chemical_formula_sum 'Th1 Ti2 O6'\n_cell_volume 118.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.75 0.61 1.0\n Ti Ti7 1 0.18 0.25 0.39 1.0\n O O0 1 0.28 0.85 0.6 1.0\n O O1 1 0.72 0.15 0.4 1.0\n O O2 1 0.65 0.8 0.89 1.0\n O O3 1 0.02 0.64 0.31 1.0\n O O4 1 0.98 0.36 0.69 1.0\n O O5 1 0.35 0.2 0.11 1.0\n", + "zmatrix": "Th\nTi 1 8.3\nTi 1 3.6 2 16\nO 2 2.0 3 51 1 113\nO 3 2.0 4 74 2 0\nO 2 1.9 4 87 5 -130\nO 3 1.9 4 45 5 -130\nO 2 1.9 6 96 5 -37\nO 3 1.9 1 35 5 42", + "mbid": "mb-log-kvrh-00500", + "atom_sequences": "Th Ti Ti O O O O O O", + "atom_sequences_plusplus": "Th Ti Ti O O O O O O 3.85 5.34 6.65 71 73 68", + "crystal_text_llm": "3.8 5.3 6.7\n71 73 68\nTh\n0.00 0.00 0.00\nTi\n0.82 0.75 0.61\nTi\n0.18 0.25 0.39\nO\n0.28 0.85 0.60\nO\n0.72 0.15 0.40\nO\n0.65 0.80 0.89\nO\n0.02 0.64 0.31\nO\n0.98 0.36 0.69\nO\n0.35 0.20 0.11", + "slices": "Th Ti Ti O O O O O O 0 5 - - - 0 5 o - - 0 6 o - o 0 8 - o o 0 8 o o o 0 7 - o - 1 7 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 6 + o o 1 4 o + o 2 4 - o o 2 4 o o o 2 3 o - o 2 7 - o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nY (2g) [O][Y]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Y].[Y]\nO (4j) [Si]O[Y]", + "composition": "O7Si2Y2", + "cif_symmetrized": "data_Y2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.93\n_cell_length_b 9.09\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y2Si2O7\n_chemical_formula_sum 'Y4 Si4 O14'\n_cell_volume 295.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.23 0.15 0.22 1.0\n O O3 4 0.12 0.5 0.29 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Y2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 105.34\n_cell_angle_beta 97.18\n_cell_angle_gamma 97.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si2O7\n_chemical_formula_sum 'Y2 Si2 O7'\n_cell_volume 147.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y9 1 0.0 0.31 0.69 1.0\n Y Y10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.91 0.62 1.0\n O O1 1 0.22 0.38 0.09 1.0\n O O2 1 0.22 0.09 0.38 1.0\n O O3 1 0.78 0.62 0.91 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", + "zmatrix": "Y\nY 1 3.5\nSi 2 3.5 1 60\nSi 1 3.5 2 60 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 109\nO 3 1.6 6 108 7 119\nO 4 1.6 2 30 1 8\nO 3 1.6 9 106 6 -120", + "mbid": "mb-log-kvrh-00501", + "atom_sequences": "Y Y Si Si O O O O O O O", + "atom_sequences_plusplus": "Y Y Si Si O O O O O O O 4.79 5.72 5.72 105 97 97", + "crystal_text_llm": "4.8 5.7 5.7\n105 97 97\nY\n0.00 0.31 0.69\nY\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.91 0.62\nO\n0.22 0.38 0.09\nO\n0.22 0.09 0.38\nO\n0.78 0.62 0.91\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", + "slices": "Y Y Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O]\nZn (4c) [O][Zn]([O])([O])[O]\nO (4c) [Sr]1[Sr][Zn]231O[Zn]([Sr]2)[Sr]3\nO (4c) [Sr]1[Sr][Zn]2O[Zn]1[Sr]2", + "composition": "O8Sr4Zn4", + "cif_symmetrized": "data_SrZnO2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.92\n_cell_length_b 3.37\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrZnO2\n_chemical_formula_sum 'Sr4 Zn4 O8'\n_cell_volume 228.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.18 0.75 0.13 1.0\n Zn Zn1 4 0.2 0.25 0.37 1.0\n O O2 4 0.06 0.75 0.74 1.0\n O O3 4 0.24 0.25 0.96 1.0\n", + "cif_p1": "data_SrZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 5.92\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnO2\n_chemical_formula_sum 'Sr4 Zn4 O8'\n_cell_volume 228.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.25 0.32 0.37 1.0\n Sr Sr13 1 0.75 0.68 0.63 1.0\n Sr Sr14 1 0.25 0.82 0.13 1.0\n Sr Sr15 1 0.75 0.18 0.87 1.0\n Zn Zn8 1 0.75 0.8 0.37 1.0\n Zn Zn9 1 0.75 0.3 0.13 1.0\n Zn Zn10 1 0.25 0.2 0.63 1.0\n Zn Zn11 1 0.25 0.7 0.87 1.0\n O O0 1 0.25 0.24 0.04 1.0\n O O1 1 0.75 0.76 0.96 1.0\n O O2 1 0.25 0.74 0.46 1.0\n O O3 1 0.75 0.26 0.54 1.0\n O O4 1 0.25 0.44 0.76 1.0\n O O5 1 0.75 0.06 0.26 1.0\n O O6 1 0.25 0.94 0.74 1.0\n O O7 1 0.75 0.56 0.24 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.0 2 96\nSr 2 4.0 1 96 3 -180\nZn 2 3.1 3 17 1 126\nZn 1 3.2 3 57 5 -100\nZn 1 3.1 4 17 2 -126\nZn 2 3.2 4 57 7 100\nO 6 2.0 3 76 1 94\nO 8 2.0 4 76 2 -94\nO 5 2.0 2 57 1 54\nO 7 2.0 1 57 2 -54\nO 8 2.0 7 3 4 -39\nO 6 2.1 1 54 9 -107\nO 8 2.1 2 54 13 -128\nO 6 2.0 5 3 3 39", + "mbid": "mb-log-kvrh-00503", + "atom_sequences": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 3.37 5.92 11.46 90 90 90", + "crystal_text_llm": "3.4 5.9 11.5\n90 90 90\nSr\n0.25 0.32 0.37\nSr\n0.75 0.68 0.63\nSr\n0.25 0.82 0.13\nSr\n0.75 0.18 0.87\nZn\n0.75 0.80 0.37\nZn\n0.75 0.30 0.13\nZn\n0.25 0.20 0.63\nZn\n0.25 0.70 0.87\nO\n0.25 0.24 0.04\nO\n0.75 0.76 0.96\nO\n0.25 0.74 0.46\nO\n0.75 0.26 0.54\nO\n0.25 0.44 0.76\nO\n0.75 0.06 0.26\nO\n0.25 0.94 0.74\nO\n0.75 0.56 0.24", + "slices": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 6 o o o 0 10 o o o 1 12 o o o 1 12 + o o 1 10 o o o 1 10 + o o 1 14 o o o 1 14 + o o 1 11 o o o 1 4 o o o 2 9 - o - 2 9 o o - 2 15 - o o 2 15 o o o 2 13 - + o 2 13 o + o 2 7 o o - 2 8 o + o 3 14 o - o 3 14 + - o 3 12 o o o 3 12 + o o 3 8 o o + 3 8 + o + 3 9 o - o 3 5 o o + 4 10 o o o 4 10 + o o 4 15 o o o 4 13 o + o 5 8 o o o 5 8 + o o 5 13 o o o 5 15 o o o 6 11 - o o 6 11 o o o 6 14 o - o 6 12 o o o 7 9 - o o 7 9 o o o 7 12 o o o 7 14 o o o " + }, + { + "local_env": "Fddd\nS (2a) [O]S(=O)(=O)[O]\nAg (4f) [O][Ag]([Ag])([Ag])[O].[O].[O].[O].[O]\nO (8h) O=S", + "composition": "Ag4O8S2", + "cif_symmetrized": "data_Ag2SO4\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.7\n_cell_length_b 11.43\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Ag2SO4\n_chemical_formula_sum 'Ag16 S8 O32'\n_cell_volume 814.03\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 16 0.0 0.2 0.5 1.0\n S S1 8 0.0 0.0 0.0 1.0\n O O2 32 0.1 0.17 0.32 1.0\n", + "cif_p1": "data_Ag2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 6.39\n_cell_length_c 6.86\n_cell_angle_alpha 79.32\n_cell_angle_beta 65.47\n_cell_angle_gamma 63.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SO4\n_chemical_formula_sum 'Ag4 S2 O8'\n_cell_volume 203.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag10 1 0.18 0.65 0.25 1.0\n Ag Ag11 1 0.57 0.85 0.25 1.0\n Ag Ag12 1 0.82 0.35 0.75 1.0\n Ag Ag13 1 0.43 0.15 0.75 1.0\n S S8 1 0.88 0.25 0.25 1.0\n S S9 1 0.12 0.75 0.75 1.0\n O O0 1 0.17 0.1 0.11 1.0\n O O1 1 0.88 0.4 0.39 1.0\n O O2 1 0.73 0.1 0.39 1.0\n O O3 1 0.72 0.4 0.11 1.0\n O O4 1 0.83 0.9 0.89 1.0\n O O5 1 0.12 0.6 0.61 1.0\n O O6 1 0.28 0.6 0.89 1.0\n O O7 1 0.27 0.9 0.61 1.0\n", + "zmatrix": "Ag\nAg 1 3.1\nAg 2 4.5 1 93\nAg 3 3.1 1 53 2 -180\nS 2 3.4 4 41 3 87\nS 4 3.4 2 41 1 -87\nO 1 3.8 5 84 4 -80\nO 5 1.5 3 32 2 31\nO 5 1.5 4 32 8 161\nO 5 1.5 8 108 9 121\nO 3 3.8 8 104 6 -79\nO 6 1.5 1 32 4 -31\nO 6 1.5 12 108 3 -34\nO 6 1.5 2 32 12 -161", + "mbid": "mb-log-kvrh-00505", + "atom_sequences": "Ag Ag Ag Ag S S O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S O O O O O O O O 5.7 6.39 6.86 79 65 63", + "crystal_text_llm": "5.7 6.4 6.9\n79 65 63\nAg\n0.18 0.65 0.25\nAg\n0.57 0.85 0.25\nAg\n0.82 0.35 0.75\nAg\n0.43 0.15 0.75\nS\n0.88 0.25 0.25\nS\n0.12 0.75 0.75\nO\n0.17 0.10 0.11\nO\n0.88 0.40 0.39\nO\n0.73 0.10 0.39\nO\n0.72 0.40 0.11\nO\n0.83 0.90 0.89\nO\n0.12 0.60 0.61\nO\n0.28 0.60 0.89\nO\n0.27 0.90 0.61", + "slices": "Ag Ag Ag Ag S S O O O O O O O O 0 7 - o o 0 11 o o o 0 8 - + o 0 12 o o - 0 9 o o o 0 6 o + o 1 9 o o o 1 6 o + o 1 13 o o o 1 7 o o o 1 10 o o - 1 8 o + o 2 10 o - o 2 12 o o o 2 9 o o + 2 13 + - o 2 7 o o o 2 11 + o o 3 13 o - o 3 6 o o + 3 11 o o o 3 8 o o o 3 10 o - o 3 12 o o o 4 8 o o o 4 9 o o o 4 6 + o o 4 7 o o o 5 11 o o o 5 10 - o o 5 12 o o o 5 13 o o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Al@@]123[Al@]45[Ni]6783[Ni]39%102[Al@]21[Al@]1%11[Ni]%12%132[Al@]29[Al@@]63[Al@]38[Ni]685[Al@]54[Al@@]41[Ni]19%145[Y]7%10%126[Ni]5%1149[Al@]%132[Al@@]%145[Al@]381\nY (2d) [Al]1234[Al]567[Ni]893[Al]32[Al]2%10%11[Al]%121[Ni]145[Al]46[Al]56%13[Al]78[Ni]786[Y]6%1491[Ni]12%12[Al]29%11[Ni]3%106[Al]79[Al]3%138[Ni]45%14[Al]123\nAl (3f) [Al]123[Ni]4567[Ni]89%101[Y]1%112[Y]2%12%10[Al]%1068[Y]685[Y]534[Al]34%11[Al]%1179%10[Ni]7123[Ni]654%11[Al]%1287\nAl (6k) [Al]123[Y]456[Ni]7893[Ni]3%10%112[Y]2%121[Al]14[Ni]4%13%146[Al]6%1557[Y]58%10[Al]7832[Ni]%1214([Al]9%11%1367)[Y]%14%1558\nNi (6l) [Ni]123[Al]4567[Al]89%102[Y]2%11%121[Al]1%1334[Y]345[Y]568[Al]68%10%12[Ni]%10791[Al]1%11%133[Ni]26[Al]458%101", + "composition": "Al9Ni6Y3", + "cif_symmetrized": "data_YAl3Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YAl3Ni2\n_chemical_formula_sum 'Y3 Al9 Ni6'\n_cell_volume 287.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.33 0.67 0.5 1.0\n Y Y1 1 0.0 0.0 0.0 1.0\n Al Al2 6 0.0 0.3 0.5 1.0\n Al Al3 3 0.0 0.5 0.0 1.0\n Ni Ni4 6 0.18 0.36 0.0 1.0\n", + "cif_p1": "data_YAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3Ni2\n_chemical_formula_sum 'Y3 Al9 Ni6'\n_cell_volume 287.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y15 1 0.33 0.67 0.5 1.0\n Y Y16 1 0.67 0.33 0.5 1.0\n Y Y17 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.3 0.5 1.0\n Al Al1 1 0.0 0.5 0.0 1.0\n Al Al2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.5 0.0 0.0 1.0\n Al Al4 1 0.7 0.0 0.5 1.0\n Al Al5 1 0.7 0.7 0.5 1.0\n Al Al6 1 0.3 0.0 0.5 1.0\n Al Al7 1 0.0 0.7 0.5 1.0\n Al Al8 1 0.3 0.3 0.5 1.0\n Ni Ni9 1 0.82 0.18 0.0 1.0\n Ni Ni10 1 0.82 0.64 0.0 1.0\n Ni Ni11 1 0.18 0.82 0.0 1.0\n Ni Ni12 1 0.64 0.82 0.0 1.0\n Ni Ni13 1 0.36 0.18 0.0 1.0\n Ni Ni14 1 0.18 0.36 0.0 1.0\n", + "zmatrix": "Y\nY 1 5.2\nY 1 5.6 2 62\nAl 1 3.2 3 32 2 -130\nAl 4 2.7 1 67 3 -83\nAl 1 3.3 2 38 4 -90\nAl 2 3.3 3 54 6 -115\nAl 7 2.7 2 63 6 174\nAl 6 2.7 2 63 1 49\nAl 7 2.7 2 63 3 -41\nAl 5 2.7 1 63 4 98\nAl 4 2.7 10 30 6 -33\nNi 7 2.5 8 57 2 75\nNi 6 2.5 9 57 2 -75\nNi 5 2.5 11 57 1 -75\nNi 6 2.5 9 57 14 -86\nNi 7 2.5 6 25 10 52\nNi 5 2.5 6 25 4 -52", + "mbid": "mb-log-kvrh-00513", + "atom_sequences": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 9.02 9.02 4.08 90 90 120", + "crystal_text_llm": "9.0 9.0 4.1\n90 90 119\nY\n0.33 0.67 0.50\nY\n0.67 0.33 0.50\nY\n0.00 0.00 0.00\nAl\n0.00 0.30 0.50\nAl\n0.00 0.50 0.00\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.00\nAl\n0.70 0.00 0.50\nAl\n0.70 0.70 0.50\nAl\n0.30 0.00 0.50\nAl\n0.00 0.70 0.50\nAl\n0.30 0.30 0.50\nNi\n0.82 0.18 0.00\nNi\n0.82 0.64 0.00\nNi\n0.18 0.82 0.00\nNi\n0.64 0.82 0.00\nNi\n0.36 0.18 0.00\nNi\n0.18 0.36 0.00", + "slices": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 0 17 o o o 0 17 o o + 0 4 o o o 0 4 o o + 0 3 o o o 0 14 o o o 0 14 o o + 0 9 o + o 0 10 o o o 0 5 o o o 0 5 o o + 0 11 o o o 0 6 o + o 0 6 o + + 0 15 o o o 0 15 o o + 0 7 o + o 0 8 o o o 1 16 o o o 1 16 o o + 1 11 o o o 1 9 o o o 1 5 o o o 1 5 o o + 1 8 o o o 1 12 o o o 1 12 o o + 1 6 o o o 1 6 o o + 1 3 + o o 1 7 o o o 1 4 + o o 1 4 + o + 1 13 o o o 1 13 o o + 1 10 + o o 2 8 - - - 2 8 - - o 2 15 - - o 2 3 o o - 2 3 o o o 2 7 - o - 2 7 - o o 2 17 o o o 2 12 - o o 2 10 o - - 2 10 o - o 2 14 o - o 2 13 - - o 2 11 o o - 2 11 o o o 2 9 o o - 2 9 o o o 2 16 o o o 3 12 - o o 3 12 - o + 3 7 - o o 3 4 o o o 3 4 o o + 3 17 o o o 3 17 o o + 3 11 o o o 4 12 - o o 4 10 o o - 4 10 o o o 4 13 - o o 4 17 o o o 4 14 o o o 5 11 o o - 5 11 o o o 5 17 o o o 5 15 o o o 5 16 o o o 5 8 o o - 5 8 o o o 5 13 o o o 6 14 o - o 6 9 o o - 6 9 o o o 6 16 o o o 6 15 o - o 6 7 o o - 6 7 o o o 6 12 o o o 7 15 o - o 7 15 o - + 7 8 o - o 7 12 o o o 7 12 o o + 8 15 o o o 8 15 o o + 8 13 o o o 8 13 o o + 8 10 + o o 9 14 o - o 9 14 o - + 9 10 o - o 9 16 o o o 9 16 o o + 9 11 o o o 10 13 - o o 10 13 - o + 10 14 o o o 10 14 o o + 11 17 o o o 11 17 o o + 11 16 o o o 11 16 o o + 12 15 o - o 12 17 + o o 13 15 o o o 13 14 + o o 14 16 o + o 16 17 o o o " + }, + { + "local_env": "C2/c\nNa (2d) [O][Na].[O].[O].[O].[O].[O]\nNa (2e) [O][Na].[O].[O].[O].[O].[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nNa (4f) [O][Na].[O].[O].[O].[O].[O]", + "composition": "Na8O12Zr4", + "cif_symmetrized": "data_Na2ZrO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.69\n_cell_length_b 9.87\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Na2ZrO3\n_chemical_formula_sum 'Na16 Zr8 O24'\n_cell_volume 621.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.24 0.08 1.0 1.0\n Na Na1 4 0.0 0.08 0.25 1.0\n Na Na2 4 0.25 0.25 0.5 1.0\n Zr Zr3 4 0.0 0.25 0.75 1.0\n Zr Zr4 4 0.0 0.42 0.25 1.0\n O O5 8 0.09 0.42 0.64 1.0\n O O6 8 0.15 0.1 0.64 1.0\n O O7 8 0.15 0.27 0.14 1.0\n", + "cif_p1": "data_Na2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.7\n_cell_length_c 11.24\n_cell_angle_alpha 85.06\n_cell_angle_beta 80.08\n_cell_angle_gamma 60.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrO3\n_chemical_formula_sum 'Na8 Zr4 O12'\n_cell_volume 310.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.92 0.67 0.25 1.0\n Na Na1 1 0.08 0.33 0.75 1.0\n Na Na2 1 0.0 0.0 0.0 1.0\n Na Na3 1 0.5 0.0 0.5 1.0\n Na Na4 1 0.84 0.34 0.5 1.0\n Na Na5 1 0.32 0.34 0.0 1.0\n Na Na6 1 0.16 0.66 0.5 1.0\n Na Na7 1 0.68 0.66 1.0 1.0\n Zr Zr8 1 0.58 0.34 0.25 1.0\n Zr Zr9 1 0.42 0.66 0.75 1.0\n Zr Zr10 1 0.75 1.0 0.75 1.0\n Zr Zr11 1 0.25 0.0 0.25 1.0\n O O12 1 0.68 0.33 0.86 1.0\n O O13 1 0.49 0.33 0.64 1.0\n O O14 1 0.32 0.67 0.14 1.0\n O O15 1 0.51 0.67 0.36 1.0\n O O16 1 0.88 0.04 0.36 1.0\n O O17 1 0.58 0.04 0.14 1.0\n O O18 1 0.12 0.96 0.64 1.0\n O O19 1 0.42 0.96 0.86 1.0\n O O20 1 0.95 0.3 0.14 1.0\n O O21 1 0.25 0.3 0.36 1.0\n O O22 1 0.05 0.7 0.86 1.0\n O O23 1 0.75 0.7 0.64 1.0\n", + "zmatrix": "Na\nNa 1 7.5\nNa 1 8.7 2 66\nNa 2 3.3 1 47 3 45\nNa 1 3.3 4 31 2 57\nNa 3 3.3 1 20 4 177\nNa 4 3.3 2 60 5 -56\nNa 2 5.8 5 67 7 -120\nZr 1 3.3 7 45 4 46\nZr 2 3.3 5 45 8 27\nZr 10 3.3 8 60 5 -69\nZr 9 3.3 6 60 3 -1\nO 10 2.1 8 50 2 -52\nO 10 2.1 5 45 2 8\nO 9 2.1 6 50 1 52\nO 9 2.1 7 45 1 -8\nO 9 2.1 5 44 4 -62\nO 12 2.1 9 40 6 52\nO 10 2.1 7 44 14 -175\nO 11 2.1 10 40 8 -52\nO 9 2.2 1 47 17 -82\nO 9 2.2 12 41 4 -51\nO 10 2.2 2 47 19 82\nO 10 2.2 11 41 5 -2", + "mbid": "mb-log-kvrh-00515", + "atom_sequences": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 5.69 5.7 11.24 85 80 60", + "crystal_text_llm": "5.7 5.7 11.2\n85 80 60\nNa\n0.92 0.67 0.25\nNa\n0.08 0.33 0.75\nNa\n0.00 0.00 0.00\nNa\n0.50 0.00 0.50\nNa\n0.84 0.34 0.50\nNa\n0.32 0.34 0.00\nNa\n0.16 0.66 0.50\nNa\n0.68 0.66 1.00\nZr\n0.58 0.34 0.25\nZr\n0.42 0.66 0.75\nZr\n0.75 1.00 0.75\nZr\n0.25 0.00 0.25\nO\n0.68 0.33 0.86\nO\n0.49 0.33 0.64\nO\n0.32 0.67 0.14\nO\n0.51 0.67 0.36\nO\n0.88 0.04 0.36\nO\n0.58 0.04 0.14\nO\n0.12 0.96 0.64\nO\n0.42 0.96 0.86\nO\n0.95 0.30 0.14\nO\n0.25 0.30 0.36\nO\n0.05 0.70 0.86\nO\n0.75 0.70 0.64", + "slices": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 0 20 o o o 0 15 o o o 0 17 o + o 0 14 + o o 0 21 + o o 0 16 o + o 1 18 o - o 1 23 - o o 1 12 - o o 1 19 o - o 1 13 o o o 1 22 o o o 2 22 o - - 2 12 - o - 2 17 - o o 2 19 o - - 2 14 o - o 2 20 - o o 3 15 o - o 3 18 o - o 3 21 o o o 3 23 o - o 3 16 o o o 3 13 o o o 4 16 o o o 4 13 o o o 4 15 o o o 4 21 + o o 4 18 + - o 4 23 o o o 5 19 o - - 5 20 - o o 5 22 o o - 5 12 o o - 5 17 o o o 5 14 o o o 6 21 o o o 6 16 - + o 6 23 - o o 6 13 o o o 6 15 o o o 6 18 o o o 7 12 o o o 7 19 o o o 7 14 o o + 7 20 o o + 7 22 + o o 7 17 o + + 8 17 o o o 8 21 o o o 8 14 o o o 8 20 o o o 8 16 o o o 8 15 o o o 9 13 o o o 9 18 o o o 9 22 o o o 9 12 o o o 9 23 o o o 9 19 o o o 10 23 o o o 10 19 o o o 10 13 o + o 10 18 + o o 10 22 + o o 10 12 o + o 11 14 o - o 11 20 - o o 11 16 - o o 11 15 o - o 11 17 o o o 11 21 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nCd (2a) [S][Cd]([S])([S])[S]\nGe (2a) [S][Ge]([S])([S])[S]\nS (4b) [Cu]S([Cd])([Ge])[Cu]\nCu (4b) [S][Cu]([S])([S])[S]", + "composition": "Cd2Cu4Ge2S8", + "cif_symmetrized": "data_CdCu2GeS4\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 7.76\n_cell_length_b 6.6\n_cell_length_c 6.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural CdCu2GeS4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'\n_cell_volume 325.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.16 0.01 1.0\n Cu Cu1 4 0.25 0.33 0.51 1.0\n Ge Ge2 2 0.0 0.82 0.51 1.0\n S S3 4 0.23 0.65 0.64 1.0\n S S4 2 0.0 0.16 0.6 1.0\n S S5 2 0.0 0.79 0.15 1.0\n", + "cif_p1": "data_CdCu2GeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.6\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCu2GeS4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'\n_cell_volume 325.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd14 1 0.51 0.84 0.5 1.0\n Cd Cd15 1 0.01 0.16 0.0 1.0\n Cu Cu8 1 0.01 0.67 0.25 1.0\n Cu Cu9 1 0.51 0.33 0.75 1.0\n Cu Cu10 1 0.51 0.33 0.25 1.0\n Cu Cu11 1 0.01 0.67 0.75 1.0\n Ge Ge12 1 0.01 0.18 0.5 1.0\n Ge Ge13 1 0.51 0.82 0.0 1.0\n S S0 1 0.1 0.84 0.5 1.0\n S S1 1 0.6 0.16 0.0 1.0\n S S2 1 0.65 0.21 0.5 1.0\n S S3 1 0.15 0.79 0.0 1.0\n S S4 1 0.64 0.65 0.23 1.0\n S S5 1 0.64 0.65 0.77 1.0\n S S6 1 0.14 0.35 0.73 1.0\n S S7 1 0.14 0.35 0.27 1.0\n", + "zmatrix": "Cd\nCd 1 6.8\nCu 1 3.9 2 30\nCu 1 3.9 3 90 2 -55\nCu 2 3.9 3 60 4 -35\nCu 3 3.9 1 60 4 55\nGe 3 3.8 6 59 5 54\nGe 5 3.8 3 60 1 -71\nS 3 2.3 6 34 1 -42\nS 5 2.3 2 70 8 -90\nS 4 2.3 5 32 10 20\nS 8 2.3 3 33 9 -133\nS 8 2.3 5 35 1 41\nS 4 2.3 1 39 11 120\nS 7 2.3 4 34 6 -30\nS 7 2.3 5 34 3 30", + "mbid": "mb-log-kvrh-00530", + "atom_sequences": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S", + "atom_sequences_plusplus": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 6.34 6.6 7.76 90 90 90", + "crystal_text_llm": "6.3 6.6 7.8\n90 90 90\nCd\n0.51 0.84 0.50\nCd\n0.01 0.16 0.00\nCu\n0.01 0.67 0.25\nCu\n0.51 0.33 0.75\nCu\n0.51 0.33 0.25\nCu\n0.01 0.67 0.75\nGe\n0.01 0.18 0.50\nGe\n0.51 0.82 0.00\nS\n0.10 0.84 0.50\nS\n0.60 0.16 0.00\nS\n0.65 0.21 0.50\nS\n0.15 0.79 0.00\nS\n0.64 0.65 0.23\nS\n0.64 0.65 0.77\nS\n0.14 0.35 0.73\nS\n0.14 0.35 0.27", + "slices": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 0 8 o o o 0 12 o o o 0 13 o o o 0 10 o + o 1 9 - o o 1 11 o - o 1 14 o o - 1 15 o o o 2 12 - o o 2 15 o o o 2 11 o o o 2 8 o o o 3 14 o o o 3 10 o o o 3 9 o o + 3 13 o o o 4 15 o o o 4 9 o o o 4 10 o o o 4 12 o o o 5 13 - o o 5 14 o o o 5 8 o o o 5 11 o o + 6 10 - o o 6 8 o - o 6 15 o o o 6 14 o o o 7 11 o o o 7 13 o o - 7 12 o o o 7 9 o + o " + }, + { + "local_env": "I4/mmm\nCa (1a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) Cl[Ca][Cs].[Cs][Ca][Cs].[Cs]\nCl (2e) Cl[Ca].[Cs]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "CaCl4Cs2", + "cif_symmetrized": "data_Cs2CaCl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 17.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2CaCl4\n_chemical_formula_sum 'Cs4 Ca2 Cl8'\n_cell_volume 517.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.16 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2CaCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 9.56\n_cell_angle_alpha 106.52\n_cell_angle_beta 106.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaCl4\n_chemical_formula_sum 'Cs2 Ca1 Cl4'\n_cell_volume 258.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.36 0.36 0.71 1.0\n Cs Cs1 1 0.64 0.64 0.29 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.16 0.16 0.31 1.0\n Cl Cl4 1 0.84 0.84 0.69 1.0\n Cl Cl5 1 0.0 0.5 0.0 1.0\n Cl Cl6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 5.3\nCa 2 4.6 1 77\nCl 3 2.7 1 0 2 180\nCl 2 3.5 1 46 4 -180\nCl 3 2.7 2 54 4 119\nCl 3 2.7 2 54 6 122", + "mbid": "mb-log-kvrh-00534", + "atom_sequences": "Cs Cs Ca Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Ca Cl Cl Cl Cl 5.44 5.44 9.56 106 106 90", + "crystal_text_llm": "5.4 5.4 9.6\n106 106 90\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nCa\n0.00 0.00 0.00\nCl\n0.16 0.16 0.31\nCl\n0.84 0.84 0.69\nCl\n0.00 0.50 0.00\nCl\n0.50 0.00 0.00", + "slices": "Cs Cs Ca Cl Cl Cl Cl 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "P-1\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]\nN (2i) [Sr][N]1([Zr])[Sr][Sr]1\nN (2i) [Sr][Sr][N]([Zr][Sr])([Sr])[Sr]\nN (2i) [Sr][Zr]([N]1([Sr])[Sr][Sr]1)[Sr]\nN (2i) [Sr][Zr][N]1([Sr])[Sr][Sr]1.[Sr]", + "composition": "N8Sr8Zr2", + "cif_symmetrized": "data_Sr4ZrN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.5\n_cell_length_b 6.51\n_cell_length_c 9.81\n_cell_angle_alpha 80.51\n_cell_angle_beta 71.13\n_cell_angle_gamma 67.98\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr4ZrN4\n_chemical_formula_sum 'Sr8 Zr2 N8'\n_cell_volume 363.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.05 0.76 0.4 1.0\n Sr Sr1 2 0.24 0.75 0.99 1.0\n Sr Sr2 2 0.39 0.26 0.82 1.0\n Sr Sr3 2 0.48 0.73 0.57 1.0\n Zr Zr4 2 0.15 0.28 0.24 1.0\n N N5 2 0.15 0.14 0.06 1.0\n N N6 2 0.17 0.52 0.63 1.0\n N N7 2 0.3 0.02 0.38 1.0\n N N8 2 0.36 0.48 0.2 1.0\n", + "cif_p1": "data_Sr4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.5\n_cell_length_c 9.81\n_cell_angle_alpha 71.13\n_cell_angle_beta 80.51\n_cell_angle_gamma 67.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4ZrN4\n_chemical_formula_sum 'Sr8 Zr2 N8'\n_cell_volume 363.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.74 0.61 0.18 1.0\n Sr Sr1 1 0.26 0.39 0.82 1.0\n Sr Sr2 1 0.75 0.24 0.99 1.0\n Sr Sr3 1 0.25 0.76 0.01 1.0\n Sr Sr4 1 0.73 0.48 0.57 1.0\n Sr Sr5 1 0.27 0.52 0.43 1.0\n Sr Sr6 1 0.24 0.95 0.6 1.0\n Sr Sr7 1 0.76 0.05 0.4 1.0\n Zr Zr8 1 0.72 0.85 0.76 1.0\n Zr Zr9 1 0.28 0.15 0.24 1.0\n N N10 1 0.98 0.7 0.62 1.0\n N N11 1 0.02 0.3 0.38 1.0\n N N12 1 0.86 0.85 0.94 1.0\n N N13 1 0.14 0.15 0.06 1.0\n N N14 1 0.52 0.64 0.8 1.0\n N N15 1 0.48 0.36 0.2 1.0\n N N16 1 0.48 0.83 0.37 1.0\n N N17 1 0.52 0.17 0.63 1.0\n", + "zmatrix": "Sr\nSr 1 6.5\nSr 2 3.5 1 92\nSr 1 3.5 2 92 3 -180\nSr 1 3.6 2 28 3 -9\nSr 5 3.5 2 61 1 0\nSr 2 3.5 5 59 6 -74\nSr 1 3.5 6 59 5 74\nZr 5 3.4 7 59 3 -56\nZr 6 3.4 8 59 4 56\nN 9 2.1 5 51 3 111\nN 10 2.1 6 51 4 -111\nN 9 2.1 11 110 3 83\nN 10 2.1 12 110 4 -83\nN 9 2.1 7 51 2 -4\nN 10 2.1 8 51 1 4\nN 5 2.7 1 47 6 -60\nN 6 2.7 2 47 5 60", + "mbid": "mb-log-kvrh-00564", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 6.51 6.5 9.81 71 80 67", + "crystal_text_llm": "6.5 6.5 9.8\n71 80 67\nSr\n0.74 0.61 0.18\nSr\n0.26 0.39 0.82\nSr\n0.75 0.24 0.99\nSr\n0.25 0.76 0.01\nSr\n0.73 0.48 0.57\nSr\n0.27 0.52 0.43\nSr\n0.24 0.95 0.60\nSr\n0.76 0.05 0.40\nZr\n0.72 0.85 0.76\nZr\n0.28 0.15 0.24\nN\n0.98 0.70 0.62\nN\n0.02 0.30 0.38\nN\n0.86 0.85 0.94\nN\n0.14 0.15 0.06\nN\n0.52 0.64 0.80\nN\n0.48 0.36 0.20\nN\n0.48 0.83 0.37\nN\n0.52 0.17 0.63", + "slices": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 0 15 o o o 0 16 o o o 0 11 + o o 0 12 o o - 1 13 o o + 1 10 - o o 1 17 o o o 1 14 o o o 2 12 o - o 2 14 o o o 2 15 o o + 2 13 + o + 3 12 - o - 3 14 o o - 3 15 o o o 3 13 o + o 4 17 o o o 4 16 o o o 4 14 o o o 4 11 + o o 4 10 o o o 5 11 o o o 5 10 - o o 5 15 o o o 5 17 o o o 5 16 o o o 6 10 - o o 6 11 o + o 6 16 o o o 6 14 o o o 6 17 o + o 7 16 o - o 7 15 o o o 7 17 o o o 7 10 o - o 7 11 + o o 8 14 o o o 8 17 o + o 8 10 o o o 8 12 o o o 9 13 o o o 9 11 o o o 9 16 o - o 9 15 o o o " + }, + { + "local_env": "Cmcm\nAg (2c) [Pr]1234[Pr]567[Si]893[Ag]3%101[Ag]1%11%129[Si]945[Ag@@]42[Si]23%11[Pr]35%10[Ag]681[Si]1%125[Ag@@]79[Pr]4231\nPr (2c) [Pr]1[Si]2[Si][Si]3[Ag@]45[Si]6[Si][Si]1[Si][Si]1[Ag@@]7([Si]([Si]2)[Ag@@]347)[Ag@@]561\nSi (2c) [Pr][Si]123[Pr@]45[Pr]673[Pr@]31[Ag@@]18[Si]9%102[Ag@@]41[Ag]569[Ag]738%10\nSi (2c) [Pr][Si]1[Pr]2[Si@]34[Si]1([Pr])([Pr])[Si]1[Pr@@]23[Pr]41", + "composition": "Ag2Pr2Si4", + "cif_symmetrized": "data_PrSi2Ag\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 17.65\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural PrSi2Ag\n_chemical_formula_sum 'Pr4 Si8 Ag4'\n_cell_volume 321.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.4 0.25 1.0\n Si Si1 4 0.0 0.03 0.25 1.0\n Si Si2 4 0.0 0.16 0.25 1.0\n Ag Ag3 4 0.0 0.25 0.75 1.0\n", + "cif_p1": "data_PrSi2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.29\n_cell_length_c 9.08\n_cell_angle_alpha 103.66\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSi2Ag\n_chemical_formula_sum 'Pr2 Si4 Ag2'\n_cell_volume 160.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.4 0.81 1.0\n Pr Pr1 1 0.75 0.6 0.19 1.0\n Si Si2 1 0.25 0.03 0.07 1.0\n Si Si3 1 0.75 0.97 0.93 1.0\n Si Si4 1 0.25 0.16 0.33 1.0\n Si Si5 1 0.75 0.84 0.67 1.0\n Ag Ag6 1 0.25 0.75 0.5 1.0\n Ag Ag7 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Pr\nPr 1 6.2\nSi 2 3.2 1 81\nSi 1 3.2 2 81 3 -180\nSi 3 2.3 2 69 1 0\nSi 4 2.3 1 69 2 0\nAg 5 2.6 6 35 2 -89\nAg 6 2.6 5 35 7 180", + "mbid": "mb-log-kvrh-00572", + "atom_sequences": "Pr Pr Si Si Si Si Ag Ag", + "atom_sequences_plusplus": "Pr Pr Si Si Si Si Ag Ag 4.25 4.29 9.08 103 90 90", + "crystal_text_llm": "4.2 4.3 9.1\n103 90 90\nPr\n0.25 0.40 0.81\nPr\n0.75 0.60 0.19\nSi\n0.25 0.03 0.07\nSi\n0.75 0.97 0.93\nSi\n0.25 0.16 0.33\nSi\n0.75 0.84 0.67\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50", + "slices": "Pr Pr Si Si Si Si Ag Ag 0 7 - o o 0 7 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o - o 0 6 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 1 6 + o o 1 3 o - - 1 3 o o - 1 7 o o o 1 7 o + o 2 3 - - - 2 3 o - - 2 4 o o o 3 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 6 o o o 5 6 + o o 5 7 o o o 5 7 o + o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "C2/m\nTa (2g) [O][Ta]([O])([O])([O])([O])[O]\nRb (2h) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nO (2i) O=[Ta]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nTa (2i) [O][Ta]([O])([O])([O])([O])[O]\nO (2i) [Ta]1O[Ta]O[Ta]O1.[Rb]\nO (4j) [Ta]O[Ta]\nO (4j) [Ta]O[Ta]", + "composition": "O12Rb4Ta4", + "cif_symmetrized": "data_RbTaO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.72\n_cell_length_b 8.59\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb8 Ta8 O24'\n_cell_volume 688.78\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.24 0.5 1.0\n Rb Rb1 4 0.16 0.5 0.24 1.0\n Ta Ta2 4 0.0 0.19 0.0 1.0\n Ta Ta3 4 0.24 0.5 0.8 1.0\n O O4 8 0.11 0.34 0.9 1.0\n O O5 8 0.12 0.17 0.21 1.0\n O O6 4 0.12 0.0 0.95 1.0\n O O7 4 0.17 0.5 0.59 1.0\n", + "cif_p1": "data_RbTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 8.27\n_cell_angle_alpha 86.45\n_cell_angle_beta 86.45\n_cell_angle_gamma 82.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb4 Ta4 O12'\n_cell_volume 344.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.66 0.66 0.76 1.0\n Rb Rb13 1 0.34 0.34 0.24 1.0\n Rb Rb14 1 0.24 0.76 0.5 1.0\n Rb Rb15 1 0.76 0.24 0.5 1.0\n Ta Ta16 1 0.19 0.81 0.0 1.0\n Ta Ta17 1 0.81 0.19 0.0 1.0\n Ta Ta18 1 0.74 0.74 0.2 1.0\n Ta Ta19 1 0.26 0.26 0.8 1.0\n O O0 1 0.12 0.12 0.05 1.0\n O O1 1 0.88 0.88 0.95 1.0\n O O2 1 0.77 0.45 0.1 1.0\n O O3 1 0.55 0.23 0.9 1.0\n O O4 1 0.23 0.55 0.9 1.0\n O O5 1 0.45 0.77 0.1 1.0\n O O6 1 0.33 0.33 0.59 1.0\n O O7 1 0.67 0.67 0.41 1.0\n O O8 1 0.29 0.95 0.79 1.0\n O O9 1 0.05 0.71 0.21 1.0\n O O10 1 0.71 0.05 0.21 1.0\n O O11 1 0.95 0.29 0.79 1.0\n", + "zmatrix": "Rb\nRb 1 5.6\nRb 1 3.6 2 39\nRb 2 3.6 1 39 3 -180\nTa 2 3.6 3 70 4 -136\nTa 2 3.6 4 70 5 82\nTa 2 3.9 5 64 6 57\nTa 1 3.9 3 64 4 -67\nO 2 2.7 5 91 6 -91\nO 1 2.7 3 138 4 156\nO 6 1.9 7 2 2 -50\nO 8 2.0 1 53 4 78\nO 8 2.0 12 85 1 -47\nO 5 1.9 7 2 11 98\nO 8 1.8 3 41 4 -37\nO 7 1.8 4 41 3 37\nO 13 2.8 3 51 1 68\nO 5 2.0 14 90 3 -18\nO 6 2.0 11 90 4 18\nO 12 2.8 4 51 1 -68", + "mbid": "mb-log-kvrh-00590", + "atom_sequences": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 6.49 6.49 8.27 86 86 82", + "crystal_text_llm": "6.5 6.5 8.3\n86 86 82\nRb\n0.66 0.66 0.76\nRb\n0.34 0.34 0.24\nRb\n0.24 0.76 0.50\nRb\n0.76 0.24 0.50\nTa\n0.19 0.81 0.00\nTa\n0.81 0.19 0.00\nTa\n0.74 0.74 0.20\nTa\n0.26 0.26 0.80\nO\n0.12 0.12 0.05\nO\n0.88 0.88 0.95\nO\n0.77 0.45 0.10\nO\n0.55 0.23 0.90\nO\n0.23 0.55 0.90\nO\n0.45 0.77 0.10\nO\n0.33 0.33 0.59\nO\n0.67 0.67 0.41\nO\n0.29 0.95 0.79\nO\n0.05 0.71 0.21\nO\n0.71 0.05 0.21\nO\n0.95 0.29 0.79", + "slices": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 0 12 o o o 0 11 o o o 0 13 o o + 0 16 o o o 0 10 o o + 0 19 o o o 0 15 o o o 0 9 o o o 1 8 o o o 1 14 o o o 1 17 o o o 1 12 o o - 1 18 o o o 1 11 o o - 1 13 o o o 1 10 o o o 2 17 o o o 2 15 o o o 2 14 o o o 2 16 o o o 3 18 o o o 3 15 o o o 3 14 o o o 3 19 o o o 4 17 o o o 4 9 - o - 4 8 o + o 4 12 o o - 4 13 o o o 4 16 o o - 5 18 o o o 5 11 o o - 5 10 o o o 5 9 o - - 5 8 + o o 5 19 o o - 6 10 o o o 6 15 o o o 6 13 o o o 6 17 + o o 6 18 o + o 6 9 o o - 7 16 o - o 7 19 - o o 7 11 o o o 7 14 o o o 7 12 o o o 7 8 o o + 8 9 - - - 8 19 - o - 8 16 o - - 9 18 o + + 9 17 + o + " + }, + { + "local_env": "P2_1/c\nMo (2d) [Mo]12[Si]345[Mo]6[Si]782[Mo]29%105[Si]5%111[Y]14[Y]43[Si]362[Y]28[Y]7%11[Si]6%102[Mo]5[Si]914[Mo]36\nY (4e) [Mo]12[Si]3[Y]4[Mo@]53[Si@@]36[Y]789%10[Si]1[Si@@]27[Mo]3[Si]%10[Mo]([Si]48)[Si@@]569\nSi (4e) [Mo]12[Y@]34[Y]5[Mo]678[Mo]9%101[Si]1%1126[Mo]263[Y]491[Y]7%102[Si]58%116\nMo (4e) [Si][Mo]1234[Si][Mo]5[Si]1[Si]2[Y]1[Si]3[Si@@]451\nSi (4e) [Y]12[Mo]345[Y]678[Mo@]93[Si]3%10%115[Si]5%121[Mo]123[Y]7%12([Mo]46%105)[Mo]89%111", + "composition": "Mo6Si8Y4", + "cif_symmetrized": "data_Y2Si4Mo3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.87\n_cell_length_b 6.94\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Y2Si4Mo3\n_chemical_formula_sum 'Y4 Si8 Mo6'\n_cell_volume 304.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.19 0.67 0.56 1.0\n Si Si1 4 0.09 0.04 0.37 1.0\n Si Si2 4 0.5 0.13 0.13 1.0\n Mo Mo3 4 0.25 0.16 0.75 1.0\n Mo Mo4 2 0.5 0.0 0.5 1.0\n", + "cif_p1": "data_Y2Si4Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.87\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si4Mo3\n_chemical_formula_sum 'Y4 Si8 Mo6'\n_cell_volume 304.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y8 1 0.06 0.19 0.83 1.0\n Y Y9 1 0.56 0.19 0.67 1.0\n Y Y10 1 0.94 0.81 0.17 1.0\n Y Y11 1 0.44 0.81 0.33 1.0\n Si Si0 1 0.87 0.09 0.46 1.0\n Si Si1 1 0.37 0.5 0.63 1.0\n Si Si2 1 0.13 0.5 0.13 1.0\n Si Si3 1 0.63 0.91 0.96 1.0\n Si Si4 1 0.87 0.5 0.87 1.0\n Si Si5 1 0.63 0.5 0.37 1.0\n Si Si6 1 0.37 0.09 0.04 1.0\n Si Si7 1 0.13 0.91 0.54 1.0\n Mo Mo12 1 0.75 0.25 0.16 1.0\n Mo Mo13 1 0.75 0.75 0.66 1.0\n Mo Mo14 1 0.25 0.75 0.84 1.0\n Mo Mo15 1 0.25 0.25 0.34 1.0\n Mo Mo16 1 0.0 0.5 0.5 1.0\n Mo Mo17 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.6\nY 2 5.4 1 114\nY 3 3.6 2 66 1 0\nSi 2 2.8 3 70 1 159\nSi 1 2.8 2 52 4 -13\nSi 4 2.8 6 84 3 108\nSi 6 3.6 4 88 2 111\nSi 2 2.8 8 43 6 160\nSi 6 2.5 3 25 4 127\nSi 10 3.6 7 61 5 20\nSi 4 2.8 6 81 7 92\nMo 10 2.5 5 44 11 -41\nMo 9 2.5 8 44 6 55\nMo 6 2.5 12 44 8 41\nMo 7 2.5 11 44 10 -55\nMo 6 2.7 12 46 7 -51\nMo 7 2.7 11 46 10 58", + "mbid": "mb-log-kvrh-00595", + "atom_sequences": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 6.76 6.87 6.94 90 90 108", + "crystal_text_llm": "6.8 6.9 6.9\n90 90 108\nY\n0.06 0.19 0.83\nY\n0.56 0.19 0.67\nY\n0.94 0.81 0.17\nY\n0.44 0.81 0.33\nSi\n0.87 0.09 0.46\nSi\n0.37 0.50 0.63\nSi\n0.13 0.50 0.13\nSi\n0.63 0.91 0.96\nSi\n0.87 0.50 0.87\nSi\n0.63 0.50 0.37\nSi\n0.37 0.09 0.04\nSi\n0.13 0.91 0.54\nMo\n0.75 0.25 0.16\nMo\n0.75 0.75 0.66\nMo\n0.25 0.75 0.84\nMo\n0.25 0.25 0.34\nMo\n0.00 0.50 0.50\nMo\n0.50 0.50 0.00", + "slices": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 0 4 - o o 0 13 - - o 0 7 - - o 0 16 o o o 0 6 o o + 0 12 - o + 0 8 - o o 0 11 o - o 0 10 o o + 0 2 - - + 0 5 o o o 0 17 o o + 1 11 o - o 1 10 o o + 1 14 o - o 1 15 o o o 1 9 o o o 1 5 o o o 1 17 o o + 1 4 o o o 1 3 o - o 1 7 o - o 1 16 + o o 1 8 o o o 2 17 o o o 2 9 o o o 2 7 o o - 2 4 o + o 2 6 + o o 2 14 + o - 2 8 o o - 2 16 + o o 2 10 + + o 2 15 + + o 2 11 + o o 3 6 o o o 3 16 o o o 3 10 o + o 3 11 o o o 3 17 o o o 3 13 o o o 3 9 o o o 3 5 o o o 3 12 o + o 3 7 o o - 3 4 o + o 4 13 o - o 4 12 o o o 4 16 + o o 4 11 + - o 4 15 + o o 5 16 o o o 5 15 o o o 5 14 o o o 5 9 o o o 5 17 o o + 5 13 o o o 6 12 - o o 6 8 - o - 6 16 o o o 6 15 o o o 6 17 o o o 6 14 o o - 7 14 o o o 7 10 o + + 7 13 o o o 7 17 o o + 7 12 o + + 8 17 o o + 8 12 o o + 8 13 o o o 8 16 + o o 8 14 + o o 9 15 o o o 9 17 o o o 9 12 o o o 9 16 + o o 9 13 o o o 10 14 o - - 10 17 o o o 10 15 o o o 10 12 o o o 11 13 - o o 11 16 o o o 11 14 o o o 11 15 o + o 12 17 o o o 12 16 + o o 13 17 o o + 13 16 + o o 14 16 o o o 14 17 o o + 15 16 o o o 15 17 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Ni]1[Th]2[Th@@]34[Si]562[Si]271([Th][Si]37([Th]2)[Th]46)[Th]5\nTh (2c) [Si]1[Ni]2[Si]3[Si][Si]4[Ni]1[Si]1[Th]5634[Si]2[Ni]2[Si]6[Si][Si]5[Ni]1[Si]2\nNi (2c) [Th]12[Si]3[Th@]45[Si]672[Ni]283[Si]1[Th@@]16[Th]47([Si]52)[Si]81\nSi (2c) [Th][Si]123([Th])[Ni][Th@]45[Ni]2[Th@]5([Ni]1)[Ni]34", + "composition": "Ni2Si4Th2", + "cif_symmetrized": "data_ThSi2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.15\n_cell_length_b 16.35\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ThSi2Ni\n_chemical_formula_sum 'Th4 Si8 Ni4'\n_cell_volume 279.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.39 0.25 1.0\n Si Si1 4 0.0 0.04 0.25 1.0\n Si Si2 4 0.0 0.25 0.75 1.0\n Ni Ni3 4 0.0 0.18 0.25 1.0\n", + "cif_p1": "data_ThSi2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.15\n_cell_length_c 8.43\n_cell_angle_alpha 104.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSi2Ni\n_chemical_formula_sum 'Th2 Si4 Ni2'\n_cell_volume 139.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.25 0.39 0.79 1.0\n Th Th1 1 0.75 0.61 0.21 1.0\n Si Si2 1 0.25 0.04 0.08 1.0\n Si Si3 1 0.75 0.96 0.92 1.0\n Si Si4 1 0.25 0.75 0.5 1.0\n Si Si5 1 0.75 0.25 0.5 1.0\n Ni Ni6 1 0.25 0.18 0.36 1.0\n Ni Ni7 1 0.75 0.82 0.64 1.0\n", + "zmatrix": "Th\nTh 1 5.6\nSi 2 3.1 1 79\nSi 1 3.1 2 79 3 -180\nSi 2 3.1 1 28 3 90\nSi 5 2.9 1 62 2 0\nNi 3 2.3 6 31 5 -50\nNi 4 2.3 5 31 6 50", + "mbid": "mb-log-kvrh-00606", + "atom_sequences": "Th Th Si Si Si Si Ni Ni", + "atom_sequences_plusplus": "Th Th Si Si Si Si Ni Ni 4.12 4.15 8.43 104 90 90", + "crystal_text_llm": "4.1 4.2 8.4\n104 90 90\nTh\n0.25 0.39 0.79\nTh\n0.75 0.61 0.21\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50\nNi\n0.25 0.18 0.36\nNi\n0.75 0.82 0.64", + "slices": "Th Th Si Si Si Si Ni Ni 0 5 - o o 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o o o 0 4 o - o 0 4 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 4 o o o 1 4 + o o 1 3 o - - 1 3 o o - 1 5 o o o 1 5 o + o 1 7 o o o 2 3 - - - 2 3 o - - 2 6 o o o 3 7 o o o 4 7 - o o 4 7 o o o 4 6 o o o 4 6 o + o 5 6 o o o 5 6 + o o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "Pnma\nPb (4c) [Ca][Mg][Pb]1([Mg][Ca])[Mg][Ca][Mg]1.[Ca].[Ca]\nCa (4c) [Ca][Pb]1[Mg][Pb]2[Mg][Pb]3[Mg][Pb@@]4([Mg]1)[Ca][Pb@]([Mg]2)([Ca]4)[Mg]3\nMg (4c) [Mg]1[Pb@]23[Ca][Pb@]41[Mg][Pb@@]1([Mg]2)[Ca][Pb@@]([Ca]3)([Ca]4)[Ca]1.[Ca]", + "composition": "Ca4Mg4Pb4", + "cif_symmetrized": "data_CaMgPb\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.97\n_cell_length_b 4.77\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaMgPb\n_chemical_formula_sum 'Ca4 Mg4 Pb4'\n_cell_volume 339.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.82 1.0\n Mg Mg1 4 0.14 0.25 0.44 1.0\n Pb Pb2 4 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_CaMgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 4.77\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgPb\n_chemical_formula_sum 'Ca4 Mg4 Pb4'\n_cell_volume 339.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.98 0.75 0.18 1.0\n Ca Ca1 1 0.48 0.75 0.32 1.0\n Ca Ca2 1 0.52 0.25 0.68 1.0\n Ca Ca3 1 0.02 0.25 0.82 1.0\n Mg Mg4 1 0.64 0.25 0.06 1.0\n Mg Mg5 1 0.14 0.25 0.44 1.0\n Mg Mg6 1 0.86 0.75 0.56 1.0\n Mg Mg7 1 0.36 0.75 0.94 1.0\n Pb Pb8 1 0.26 0.25 0.12 1.0\n Pb Pb9 1 0.76 0.25 0.38 1.0\n Pb Pb10 1 0.24 0.75 0.62 1.0\n Pb Pb11 1 0.74 0.75 0.88 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 2 4.1 1 99\nCa 3 4.2 2 99 1 180\nMg 2 3.5 1 58 3 -91\nMg 4 3.5 3 57 2 36\nMg 1 3.5 2 57 3 -36\nMg 3 3.5 4 58 7 44\nPb 6 3.0 5 31 2 111\nPb 7 3.0 5 27 3 48\nPb 6 3.0 8 27 2 -48\nPb 7 3.0 8 31 3 -111", + "mbid": "mb-log-kvrh-00611", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 7.97 4.77 8.95 90 90 90", + "crystal_text_llm": "8.0 4.8 8.9\n90 90 90\nCa\n0.98 0.75 0.18\nCa\n0.48 0.75 0.32\nCa\n0.52 0.25 0.68\nCa\n0.02 0.25 0.82\nMg\n0.64 0.25 0.06\nMg\n0.14 0.25 0.44\nMg\n0.86 0.75 0.56\nMg\n0.36 0.75 0.94\nPb\n0.26 0.25 0.12\nPb\n0.76 0.25 0.38\nPb\n0.24 0.75 0.62\nPb\n0.74 0.75 0.88", + "slices": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 0 4 o o o 0 4 o + o 0 9 o o o 0 9 o + o 0 11 o o - 0 6 o o o 0 8 + o o 0 8 + + o 0 3 + o - 0 3 + + - 0 5 + o o 0 5 + + o 0 7 + o - 1 8 o o o 1 8 o + o 1 5 o o o 1 5 o + o 1 7 o o - 1 10 o o o 1 4 o o o 1 4 o + o 1 9 o o o 1 9 o + o 1 2 o o o 1 2 o + o 1 6 o o o 2 10 o - o 2 10 o o o 2 7 o - o 2 7 o o o 2 5 o o o 2 6 o - o 2 6 o o o 2 11 o - o 2 11 o o o 2 9 o o o 2 4 o o + 3 6 - - o 3 6 - o o 3 11 - - o 3 11 - o o 3 4 - o + 3 10 o - o 3 10 o o o 3 7 o - o 3 7 o o o 3 5 o o o 3 8 o o + 4 7 o - - 4 7 o o - 4 8 o o o 4 11 o - - 4 11 o o - 4 9 o o o 5 6 - - o 5 6 - o o 5 9 - o o 5 10 o - o 5 10 o o o 5 8 o o o 6 9 o o o 6 9 o + o 6 11 o o o 6 10 + o o 7 8 o o + 7 8 o + + 7 10 o o o 7 11 o o o " + }, + { + "local_env": "P4/mbm\nLi (2a) [Li][Si]123[Rh]4[Rh]1[Si@@]14[Rh]4[Rh]1[Si@@]14[Rh@@]4([Si@@]5([Rh]2[Rh]35)[Rh@]14[Li])[Li]\nSi (4g) [Li][Rh]123[Si]4[Rh]53([Si]3672[Rh@]21[Si]([Rh@]562)[Rh]7[Rh]43)[Li]\nRh (4h) [Li][Si]1[Rh]2[Si][Rh]341([Si]2[Li])[Si][Rh]([Si]3[Li])[Si]4[Li]", + "composition": "Li2Rh4Si4", + "cif_symmetrized": "data_Li(SiRh)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 2.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li(SiRh)2\n_chemical_formula_sum 'Li2 Si4 Rh4'\n_cell_volume 137.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.15 0.35 0.0 1.0\n Rh Rh2 4 0.15 0.65 0.5 1.0\n", + "cif_p1": "data_Li(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 2.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiRh)2\n_chemical_formula_sum 'Li2 Si4 Rh4'\n_cell_volume 137.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.65 0.15 0.0 1.0\n Si Si3 1 0.15 0.35 0.0 1.0\n Si Si4 1 0.85 0.65 0.0 1.0\n Si Si5 1 0.35 0.85 0.0 1.0\n Rh Rh6 1 0.35 0.15 0.5 1.0\n Rh Rh7 1 0.85 0.35 0.5 1.0\n Rh Rh8 1 0.15 0.65 0.5 1.0\n Rh Rh9 1 0.65 0.85 0.5 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nSi 2 2.7 1 67\nSi 1 2.7 2 23 3 180\nSi 2 2.7 3 90 4 -180\nSi 2 2.7 4 90 5 180\nRh 4 2.5 3 40 2 -119\nRh 3 2.5 5 40 2 -119\nRh 6 2.5 4 40 2 -119\nRh 5 2.5 6 40 2 -119", + "mbid": "mb-log-kvrh-00633", + "atom_sequences": "Li Li Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Li Li Si Si Si Si Rh Rh Rh Rh 7.04 7.04 2.77 90 90 90", + "crystal_text_llm": "7.0 7.0 2.8\n90 90 90\nLi\n0.00 0.00 0.00\nLi\n0.50 0.50 0.00\nSi\n0.65 0.15 0.00\nSi\n0.15 0.35 0.00\nSi\n0.85 0.65 0.00\nSi\n0.35 0.85 0.00\nRh\n0.35 0.15 0.50\nRh\n0.85 0.35 0.50\nRh\n0.15 0.65 0.50\nRh\n0.65 0.85 0.50", + "slices": "Li Li Si Si Si Si Rh Rh Rh Rh 0 9 - - - 0 9 - - o 0 4 - - o 0 7 - o - 0 7 - o o 0 2 - o o 0 8 o - - 0 8 o - o 0 5 o - o 0 6 o o - 0 6 o o o 0 0 o o + 0 3 o o o 1 6 o o - 1 6 o o o 1 3 o o o 1 8 o o - 1 8 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 2 o o o 1 9 o o - 1 9 o o o 1 1 o o + 1 4 o o o 2 5 o - o 2 6 o o - 2 6 o o o 2 9 o - - 2 9 o - o 2 7 o o - 2 7 o o o 2 2 o o + 3 7 - o - 3 7 - o o 3 4 - o o 3 6 o o - 3 6 o o o 3 8 o o - 3 8 o o o 3 3 o o + 4 7 o o - 4 7 o o o 4 9 o o - 4 9 o o o 4 8 + o - 4 8 + o o 4 4 o o + 5 8 o o - 5 8 o o o 5 6 o + - 5 6 o + o 5 9 o o - 5 9 o o o 5 5 o o + 6 9 o - o 6 6 o o + 7 7 o o + 7 8 + o o 8 8 o o + 9 9 o o + " + }, + { + "local_env": "I-4\nIn (1a) [S][In]([S])[S].[S]\nP (1c) [S][P]([S])([S])[S]\nS (4g) [P]S[In]", + "composition": "InPS4", + "cif_symmetrized": "data_InPS4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 9.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural InPS4\n_chemical_formula_sum 'In2 P2 S8'\n_cell_volume 308.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.25 1.0\n S S2 8 0.19 0.27 0.37 1.0\n", + "cif_p1": "data_InPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 6.18\n_cell_angle_alpha 117.86\n_cell_angle_beta 117.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPS4\n_chemical_formula_sum 'In1 P1 S4'\n_cell_volume 154.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In5 1 0.0 0.0 0.0 1.0\n P P0 1 0.75 0.25 0.5 1.0\n S S1 1 0.44 0.36 0.26 1.0\n S S2 1 0.83 0.9 0.26 1.0\n S S3 1 0.1 0.56 0.74 1.0\n S S4 1 0.64 0.17 0.74 1.0\n", + "zmatrix": "In\nP 1 3.7\nS 2 2.1 1 41\nS 3 3.8 2 102 1 -164\nS 1 3.9 3 73 2 92\nS 2 2.1 3 106 5 19", + "mbid": "mb-log-kvrh-00636", + "atom_sequences": "In P S S S S", + "atom_sequences_plusplus": "In P S S S S 5.77 5.77 6.18 117 117 90", + "crystal_text_llm": "5.8 5.8 6.2\n117 117 89\nIn\n0.00 0.00 0.00\nP\n0.75 0.25 0.50\nS\n0.44 0.36 0.26\nS\n0.83 0.90 0.26\nS\n0.10 0.56 0.74\nS\n0.64 0.17 0.74", + "slices": "In P S S S S 0 3 - - o 0 5 - o - 0 4 o - - 0 2 o o o 1 5 o o o 1 2 o o o 1 3 o - o 1 4 + o o " + }, + { + "local_env": "P4/mmm\nCo (2a) [Co@]123[Pt@]45[Pt]673[Co@@]38[Pt@@]91[Pt]1%102[Co@]24[Pt]4%115[Co]5%1261[Pt]139[Pt]%1025[Co@]%111[Pt]784%12\nPt (2d) [Co]1234[Co]567[Pt@@]83[Co]39%10[Pt@@]%112[Co@@]21[Co@]16[Pt@]67[Co]78%10[Pt]8453[Co]39%11[Pt@]21[Co]6783", + "composition": "Co2Pt2", + "cif_symmetrized": "data_CoPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.7\n_cell_length_b 2.7\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CoPt\n_chemical_formula_sum 'Co1 Pt1'\n_cell_volume 27.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CoPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPt\n_chemical_formula_sum 'Co2 Pt2'\n_cell_volume 54.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nPt 1 2.7 2 60\nPt 1 2.7 2 60 3 -72", + "mbid": "mb-log-kvrh-00638", + "atom_sequences": "Co Co Pt Pt", + "atom_sequences_plusplus": "Co Co Pt Pt 3.73 3.82 3.82 90 90 90", + "crystal_text_llm": "3.7 3.8 3.8\n90 90 90\nCo\n0.00 0.00 0.00\nCo\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Co Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "I4/mmm\nEu (1a) P12[Rh@]34[Rh@@]52[P@]26[Eu@]78[P@@]91[Rh@@]1%10[Rh@]%119[P@@]97P3[Rh@@]34[Rh@]52[P@]83P2[Rh@@]%10(P61)[Rh@@]%1192\nRh (2d) [Rh]123[Eu]456P783[Eu]394P4%106[Rh]6%115P5%122[Eu]2%131[Eu]165P5%13([Rh]732[Rh]84%11%125)[Rh]9%101\nP (2e) [Rh]1[Rh][Rh][Rh]1.[Eu]P(P([Eu])[Eu])[Eu]", + "composition": "EuP2Rh2", + "cif_symmetrized": "data_Eu(PRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu(PRh)2\n_chemical_formula_sum 'Eu2 P4 Rh4'\n_cell_volume 163.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Eu(PRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.75\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PRh)2\n_chemical_formula_sum 'Eu1 P2 Rh2'\n_cell_volume 81.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n P P0 1 0.62 0.62 0.23 1.0\n P P1 1 0.38 0.38 0.77 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Eu\nP 1 3.1\nP 1 3.8 2 68\nRh 3 2.4 2 36 1 -90\nRh 2 2.4 3 36 4 180", + "mbid": "mb-log-kvrh-00644", + "atom_sequences": "Eu P P Rh Rh", + "atom_sequences_plusplus": "Eu P P Rh Rh 4.05 4.05 5.75 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nEu\n0.00 0.00 0.00\nP\n0.62 0.62 0.23\nP\n0.38 0.38 0.77\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Eu P P Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "C2/m\nC (1a) [Ce]C1([Ce])[Re]2[Ce][Re]1[Ce]2\nCe (2i) [C][Ce]12([C])([Si])[Si]3[Si][Re][Si]1[Si]2[Re]3\nRe (2i) [C][Re]([Si])([Si])[Si]\nSi (2i) [Ce][Si]1234[Ce][Si]563[Ce@@]37[Re]1[Re]143[Re@@]32[Ce]5[Ce]6713", + "composition": "CCe2Re2Si2", + "cif_symmetrized": "data_Ce2Re2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.05\n_cell_length_b 4.11\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 128.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ce2Re2Si2C\n_chemical_formula_sum 'Ce4 Re4 Si4 C2'\n_cell_volume 250.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.07 0.5 0.3 1.0\n Si Si1 4 0.14 0.0 0.69 1.0\n Re Re2 4 0.21 0.0 0.09 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ce2Re2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 5.89\n_cell_length_c 6.0\n_cell_angle_alpha 72.25\n_cell_angle_beta 70.0\n_cell_angle_gamma 69.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2Re2Si2C\n_chemical_formula_sum 'Ce2 Re2 Si2 C1'\n_cell_volume 125.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.43 0.84 0.3 1.0\n Ce Ce1 1 0.57 0.16 0.7 1.0\n Re Re2 1 0.79 0.32 0.09 1.0\n Re Re3 1 0.21 0.68 0.91 1.0\n Si Si4 1 0.86 0.6 0.69 1.0\n Si Si5 1 0.14 0.4 0.31 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 4.0\nRe 1 3.3 2 54\nRe 2 3.3 1 54 3 -180\nSi 4 2.5 1 62 2 70\nSi 3 2.5 2 62 1 -70\nC 6 3.7 3 92 2 -120", + "mbid": "mb-log-kvrh-00645", + "atom_sequences": "Ce Ce Re Re Si Si C", + "atom_sequences_plusplus": "Ce Ce Re Re Si Si C 4.11 5.89 6.0 72 70 69", + "crystal_text_llm": "4.1 5.9 6.0\n72 69 69\nCe\n0.43 0.84 0.30\nCe\n0.57 0.16 0.70\nRe\n0.79 0.32 0.09\nRe\n0.21 0.68 0.91\nSi\n0.86 0.60 0.69\nSi\n0.14 0.40 0.31\nC\n0.00 0.00 0.00", + "slices": "Ce Ce Re Re Si Si C 0 5 o o o 0 5 o + o 0 5 + o o 0 3 o o - 0 3 o o o 0 3 + o - 0 4 - o o 0 4 o o o 0 6 o + o 0 6 + + o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 o + - 1 3 o - o 1 3 o o o 1 3 + - o 1 6 o o + 1 6 + o + 1 5 o o o 1 5 + o o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o o 1 2 o o + 2 6 + o o 2 4 o o - 2 5 + o o 2 5 o o o 3 5 o o + 3 6 o + + 3 4 o o o 3 4 - o o 4 5 + o o " + }, + { + "local_env": "R-3m\nMn (1a) [S][Mn]([S])([S])([S])([S])[S]\nS (2c) [Mn][S]([Mn])[Mn]", + "composition": "MnS2", + "cif_symmetrized": "data_MnS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 22.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn3 S6'\n_cell_volume 214.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.59\n_cell_length_b 7.59\n_cell_length_c 7.59\n_cell_angle_alpha 25.51\n_cell_angle_beta 25.51\n_cell_angle_gamma 25.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn1 S2'\n_cell_volume 71.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "Mn\nS 1 13.4\nS 2 4.7 1 0", + "mbid": "mb-log-kvrh-00647", + "atom_sequences": "Mn S S", + "atom_sequences_plusplus": "Mn S S 7.59 7.59 7.59 25 25 25", + "crystal_text_llm": "7.6 7.6 7.6\n25 25 25\nMn\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", + "slices": "Mn S S 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - " + }, + { + "local_env": "Pnnm\nNi (2a) [Sb][Ni]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Ni][Sb]([Ni])[Ni].[Sb]", + "composition": "Ni2Sb4", + "cif_symmetrized": "data_NiSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.35\n_cell_length_b 6.31\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural NiSb2\n_chemical_formula_sum 'Ni2 Sb4'\n_cell_volume 128.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Sb Sb1 4 0.22 0.36 0.0 1.0\n", + "cif_p1": "data_NiSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.35\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb2\n_chemical_formula_sum 'Ni2 Sb4'\n_cell_volume 128.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.51 0.5 0.5 1.0\n Ni Ni1 1 0.01 0.0 0.0 1.0\n Sb Sb2 1 0.51 0.72 0.14 1.0\n Sb Sb3 1 0.51 0.28 0.86 1.0\n Sb Sb4 1 0.01 0.78 0.64 1.0\n Sb Sb5 1 0.01 0.22 0.36 1.0\n", + "zmatrix": "Ni\nNi 1 4.6\nSb 1 2.6 2 69\nSb 1 2.6 3 180 2 -64\nSb 1 2.6 4 88 3 43\nSb 2 2.6 1 28 5 -43", + "mbid": "mb-log-kvrh-00669", + "atom_sequences": "Ni Ni Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ni Ni Sb Sb Sb Sb 3.8 5.35 6.31 90 90 90", + "crystal_text_llm": "3.8 5.4 6.3\n90 90 90\nNi\n0.51 0.50 0.50\nNi\n0.01 0.00 0.00\nSb\n0.51 0.72 0.14\nSb\n0.51 0.28 0.86\nSb\n0.01 0.78 0.64\nSb\n0.01 0.22 0.36", + "slices": "Ni Ni Sb Sb Sb Sb 0 5 o o o 0 5 + o o 0 3 o o o 0 2 o o o 0 4 o o o 0 4 + o o 1 4 o - - 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 5 o o o 2 3 o o - 4 5 o + o " + }, + { + "local_env": "P6/mmm\nNd (1a) [Nd]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Nd]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Nd]%10%1714[Ni]9%13%15%16\nNd (1b) [Nd]12[Ni]3456[B@@]78[Ni]9%10%115[B@]53[Ni]3%12%134[Ni]4%14%151[Ni]1%16%172[B@@]24[Ni]4%18%19%15[B@@]3%14[Ni]%105%12%18[Nd]35%13%19[Ni]%10%1267[Ni]67%163[B@@]31[Ni]1%1724[Nd]%11[Ni]289%10[B@]%126[Ni]57312\nNi (2c) [Ni]123[Ni]4567[Nd]89%102[Ni]2%11%121[Nd]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Nd]%14%1531[Ni]%1342\nB (2d) [Ni]12[Ni]3[Ni@@]45[Ni@@]62[Ni@@]21[Ni@@]34[B@]562\nNi (6i) [Ni]12B3[Ni@@]41[Ni@]12[Ni]2534[Ni@]31[Ni@@]15B2[Ni]31", + "composition": "B2Nd2Ni8", + "cif_symmetrized": "data_NdNi4B\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdNi4B\n_chemical_formula_sum 'Nd2 Ni8 B2'\n_cell_volume 154.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Ni Ni2 6 0.0 0.5 0.29 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n B B4 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_NdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdNi4B\n_chemical_formula_sum 'Nd2 Ni8 B2'\n_cell_volume 154.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd10 1 0.0 0.0 0.5 1.0\n Nd Nd11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.5 0.0 0.29 1.0\n Ni Ni5 1 0.5 0.5 0.29 1.0\n Ni Ni6 1 0.0 0.5 0.29 1.0\n Ni Ni7 1 0.5 0.0 0.71 1.0\n Ni Ni8 1 0.5 0.5 0.71 1.0\n Ni Ni9 1 0.0 0.5 0.71 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNi 2 2.9 1 90\nNi 2 2.9 3 60 1 -90\nNi 4 2.5 1 36 2 -121\nNi 3 2.5 4 55 5 32\nNi 3 2.5 6 60 1 36\nNi 5 2.9 1 60 6 106\nNi 8 2.5 6 49 1 -90\nNi 9 2.5 7 49 1 -90\nB 6 2.1 9 45 8 -30\nB 10 2.1 7 45 6 30", + "mbid": "mb-log-kvrh-00673", + "atom_sequences": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B", + "atom_sequences_plusplus": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 5.05 5.05 6.98 90 90 120", + "crystal_text_llm": "5.1 5.1 7.0\n90 90 120\nNd\n0.00 0.00 0.50\nNd\n0.00 0.00 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.29\nNi\n0.50 0.50 0.29\nNi\n0.00 0.50 0.29\nNi\n0.50 0.00 0.71\nNi\n0.50 0.50 0.71\nNi\n0.00 0.50 0.71\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", + "slices": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 0 5 - - o 0 5 o o o 0 11 - - o 0 11 o - o 0 11 o o o 0 8 - - o 0 8 o o o 0 6 o o o 0 6 o - o 0 4 - o o 0 4 o o o 0 9 o o o 0 9 o - o 0 10 - o o 0 10 - - o 0 10 o o o 0 7 - o o 0 7 o o o 0 1 o o + 0 1 o o o 1 8 - - - 1 8 o o - 1 5 - - o 1 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 9 o o - 1 9 o - - 1 7 - o - 1 7 o o - 1 6 o o o 1 6 o - o 1 4 - o o 1 4 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 9 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 8 o o - 2 5 o o o 2 7 o + - 2 4 o + o 3 8 o o - 3 5 o o o 3 7 o o - 3 4 o o o 3 9 + o - 3 6 + o o 4 6 o - o 4 6 + o o 4 5 o o o 4 5 o - o 4 11 o - o 4 10 o o o 5 11 o o o 5 6 o o o 5 6 + o o 5 10 o o o 6 10 - o o 6 11 o o o 7 9 o - o 7 9 + o o 7 8 o o o 7 8 o - o 7 11 o - o 7 10 o o o 8 11 o o o 8 9 o o o 8 9 + o o 8 10 o o o 9 10 - o o 9 11 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [V]1[V]2[V]3C42[V]1[V]4[V]3\nP (2d) [V]12[V@]34[V@@]51P164[V@@]42[V@@]31[V@@]564\nV (4f) [C][V]([P])([P])([P])([C])[C]", + "composition": "C2P2V4", + "cif_symmetrized": "data_V2PC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural V2PC\n_chemical_formula_sum 'V4 P2 C2'\n_cell_volume 89.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.33 0.67 0.4 1.0\n P P1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2PC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2PC\n_chemical_formula_sum 'V4 P2 C2'\n_cell_volume 89.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.4 1.0\n V V5 1 0.67 0.33 0.9 1.0\n V V6 1 0.67 0.33 0.6 1.0\n V V7 1 0.33 0.67 0.1 1.0\n P P2 1 0.33 0.67 0.75 1.0\n P P3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "V\nV 1 5.7\nV 1 2.8 2 22\nV 1 3.3 3 140 2 180\nP 2 2.4 3 47 1 0\nP 1 2.4 4 47 3 0\nC 4 2.1 6 92 1 -132\nC 1 2.1 3 48 5 -90", + "mbid": "mb-log-kvrh-00674", + "atom_sequences": "V V V V P P C C", + "atom_sequences_plusplus": "V V V V P P C C 3.07 3.07 10.9 90 90 120", + "crystal_text_llm": "3.1 3.1 10.9\n90 90 120\nV\n0.33 0.67 0.40\nV\n0.67 0.33 0.90\nV\n0.67 0.33 0.60\nV\n0.33 0.67 0.10\nP\n0.33 0.67 0.75\nP\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "V V V V P P C C 0 5 - o o 0 5 o o o 0 5 o + o 0 7 o + o 0 7 o o o 0 7 + + o 1 6 o o + 1 6 + o + 1 6 + + + 1 4 o o o 1 4 o - o 1 4 + o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o 3 6 o + o 3 6 o o o 3 6 + + o " + }, + { + "local_env": "I4_1/a\nGe (2a) [O][Ge]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8f) [Ge]O[Zr].[Zr]", + "composition": "Ge2O8Zr2", + "cif_symmetrized": "data_ZrGeO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 10.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ZrGeO4\n_chemical_formula_sum 'Zr4 Ge4 O16'\n_cell_volume 260.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.5 1.0\n Ge Ge1 4 0.0 0.0 0.0 1.0\n O O2 16 0.17 0.27 0.92 1.0\n", + "cif_p1": "data_ZrGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 6.4\n_cell_angle_alpha 112.64\n_cell_angle_beta 112.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeO4\n_chemical_formula_sum 'Zr2 Ge2 O8'\n_cell_volume 130.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.63 0.87 0.25 1.0\n Zr Zr11 1 0.37 0.13 0.75 1.0\n Ge Ge8 1 0.12 0.37 0.25 1.0\n Ge Ge9 1 0.88 0.63 0.75 1.0\n O O0 1 0.31 0.47 0.09 1.0\n O O1 1 0.62 0.81 0.59 1.0\n O O2 1 0.97 0.28 0.59 1.0\n O O3 1 0.78 0.12 0.09 1.0\n O O4 1 0.22 0.88 0.91 1.0\n O O5 1 0.03 0.72 0.41 1.0\n O O6 1 0.38 0.19 0.41 1.0\n O O7 1 0.69 0.53 0.91 1.0\n", + "zmatrix": "Zr\nZr 1 6.1\nGe 1 3.5 2 31\nGe 2 3.5 1 31 3 -180\nO 3 1.8 1 31 4 -127\nO 4 1.8 1 31 5 -81\nO 4 1.8 6 122 2 84\nO 7 2.7 5 46 1 -100\nO 6 3.3 2 56 4 -122\nO 3 1.8 6 67 9 45\nO 3 1.8 2 31 7 28\nO 4 1.8 2 31 11 153", + "mbid": "mb-log-kvrh-00675", + "atom_sequences": "Zr Zr Ge Ge O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Ge Ge O O O O O O O O 4.93 4.93 6.4 112 112 90", + "crystal_text_llm": "4.9 4.9 6.4\n112 112 89\nZr\n0.63 0.87 0.25\nZr\n0.37 0.13 0.75\nGe\n0.12 0.37 0.25\nGe\n0.88 0.63 0.75\nO\n0.31 0.47 0.09\nO\n0.62 0.81 0.59\nO\n0.97 0.28 0.59\nO\n0.78 0.12 0.09\nO\n0.22 0.88 0.91\nO\n0.03 0.72 0.41\nO\n0.38 0.19 0.41\nO\n0.69 0.53 0.91", + "slices": "Zr Zr Ge Ge O O O O O O O O 0 4 o o o 0 8 o o - 0 10 o + o 0 11 o o - 0 9 + o o 0 5 o o o 0 7 o + o 0 6 o + o 1 9 o - o 1 8 o - o 1 10 o o o 1 6 - o o 1 4 o o + 1 5 o - o 1 7 o o + 1 11 o o o 2 7 - o o 2 9 o o o 2 10 o o o 2 4 o o o 3 11 o o o 3 5 o o o 3 6 o o o 3 8 + o o " + }, + { + "local_env": "I4/mmm\nCd (1a) [Ba][Ba][Cd]12([Ba][Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2e) [Ba]1[Cd]2[Ba][Cd]1[Ba][Cd]1[Ba][Cd]([Ba]2)[Ba]1.[Ba]1[Ba][Ba][Ba]1", + "composition": "Ba2Cd", + "cif_symmetrized": "data_Ba2Cd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 15.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2Cd\n_chemical_formula_sum 'Ba4 Cd2'\n_cell_volume 285.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.37 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba2Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.25\n_cell_angle_alpha 105.17\n_cell_angle_beta 105.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Cd\n_chemical_formula_sum 'Ba2 Cd1'\n_cell_volume 142.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.63 0.63 0.27 1.0\n Ba Ba2 1 0.37 0.37 0.73 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nCd 1 3.7 2 83", + "mbid": "mb-log-kvrh-00679", + "atom_sequences": "Ba Ba Cd", + "atom_sequences_plusplus": "Ba Ba Cd 4.32 4.32 8.25 105 105 90", + "crystal_text_llm": "4.3 4.3 8.2\n105 105 90\nBa\n0.63 0.63 0.27\nBa\n0.37 0.37 0.73\nCd\n0.00 0.00 0.00", + "slices": "Ba Ba Cd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nO (1a) [Cs]O[Cs].[Cs][Cs].[Cs][Cs]\nCs (2c) [O][Cs].[O].[O]", + "composition": "Cs2O", + "cif_symmetrized": "data_Cs2O\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 22.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Cs2O\n_chemical_formula_sum 'Cs6 O3'\n_cell_volume 346.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 6 0.0 0.0 0.26 1.0\n O O1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cs2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.75\n_cell_length_b 7.75\n_cell_length_c 7.75\n_cell_angle_alpha 31.91\n_cell_angle_beta 31.91\n_cell_angle_gamma 31.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2O\n_chemical_formula_sum 'Cs2 O1'\n_cell_volume 115.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.26 0.26 0.26 1.0\n Cs Cs2 1 0.74 0.74 0.74 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 10.4\nO 1 5.8 2 180", + "mbid": "mb-log-kvrh-00685", + "atom_sequences": "Cs Cs O", + "atom_sequences_plusplus": "Cs Cs O 7.75 7.75 7.75 31 31 31", + "crystal_text_llm": "7.8 7.8 7.8\n31 31 31\nCs\n0.26 0.26 0.26\nCs\n0.74 0.74 0.74\nO\n0.00 0.00 0.00", + "slices": "Cs Cs O 0 2 o o + 0 2 + o o 0 2 o + o 1 2 + o + 1 2 o + + 1 2 + + o " + }, + { + "local_env": "P6_3/mmc\nSm (2a) [O][Sm]([O])([O])([O])([O])[O]\nCs (2d) [Cs]O[Cs].[Cs]O[Cs].[Cs]O[Cs].[O].[O].[O].[Cs]\nO (4f) [Sm]O[Sm].[Cs][Cs].[Cs].[Sm]", + "composition": "Cs2O4Sm2", + "cif_symmetrized": "data_CsSmO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 13.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsSmO2\n_chemical_formula_sum 'Cs2 Sm2 O4'\n_cell_volume 159.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Sm Sm1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.08 1.0\n", + "cif_p1": "data_CsSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 13.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmO2\n_chemical_formula_sum 'Cs2 Sm2 O4'\n_cell_volume 159.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.33 0.67 0.75 1.0\n Cs Cs5 1 0.67 0.33 0.25 1.0\n Sm Sm6 1 0.0 0.0 0.5 1.0\n Sm Sm7 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.08 1.0\n O O1 1 0.67 0.33 0.58 1.0\n O O2 1 0.33 0.67 0.42 1.0\n O O3 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Cs\nCs 1 7.2\nSm 1 4.1 2 27\nSm 2 4.1 3 117 1 -146\nO 4 2.4 2 50 3 99\nO 3 2.4 1 50 2 47\nO 3 2.4 2 50 6 81\nO 1 3.1 6 95 3 131", + "mbid": "mb-log-kvrh-00688", + "atom_sequences": "Cs Cs Sm Sm O O O O", + "atom_sequences_plusplus": "Cs Cs Sm Sm O O O O 3.65 3.65 13.84 90 90 120", + "crystal_text_llm": "3.7 3.7 13.8\n90 90 120\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92", + "slices": "Cs Cs Sm Sm O O O O 0 5 - o o 0 5 o o o 0 5 o + o 0 7 - o o 0 7 o o o 0 7 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 1 6 + o o 2 6 - - o 2 6 o - o 2 6 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 7 - o - 3 7 - - - 3 7 o o - " + }, + { + "local_env": "P6/mmm\nTm (1a) [Tm][B@]12[Tm]B3B4[Tm]B1B1[Tm@]56B2B2[B@]71[Tm]B(B46)[B@@](B35)([Tm]2)[Tm]7\nB (2d) [B]B([B])[B]", + "composition": "B2Tm", + "cif_symmetrized": "data_TmB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TmB2\n_chemical_formula_sum 'Tm1 B2'\n_cell_volume 34.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TmB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmB2\n_chemical_formula_sum 'Tm1 B2'\n_cell_volume 34.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tm\nB 1 2.7\nB 2 1.9 1 69", + "mbid": "mb-log-kvrh-00696", + "atom_sequences": "Tm B B", + "atom_sequences_plusplus": "Tm B B 3.26 3.26 3.77 90 90 120", + "crystal_text_llm": "3.3 3.3 3.8\n90 90 119\nTm\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Tm B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Sr]1[Ag]2[Ge@]31[Ag]145[Ag]6783[Ge@@]2([Sr]1)[Ag]6[Ge@@]8([Sr]4)[Ag]1[Ge@]57[Sr]1\nGe (2e) [Sr]1[Ag]234[Sr][Ge@@]51[Ge@]12[Ag@]3([Sr]5)[Ag]2[Ag@@]41[Sr]2", + "composition": "Ag2Ge2Sr", + "cif_symmetrized": "data_Sr(AgGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 10.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(AgGe)2\n_chemical_formula_sum 'Sr2 Ag4 Ge4'\n_cell_volume 221.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Sr(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 6.33\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AgGe)2\n_chemical_formula_sum 'Sr1 Ag2 Ge2'\n_cell_volume 110.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ag Ag4 1 0.75 0.25 0.5 1.0\n Ge Ge0 1 0.61 0.61 0.23 1.0\n Ge Ge1 1 0.39 0.39 0.77 1.0\n", + "zmatrix": "Sr\nAg 1 3.5\nAg 2 3.2 1 63\nGe 2 2.7 3 54 1 -77\nGe 3 2.7 2 54 1 -103", + "mbid": "mb-log-kvrh-00702", + "atom_sequences": "Sr Ag Ag Ge Ge", + "atom_sequences_plusplus": "Sr Ag Ag Ge Ge 4.51 4.51 6.33 110 110 90", + "crystal_text_llm": "4.5 4.5 6.3\n110 110 90\nSr\n0.00 0.00 0.00\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50\nGe\n0.61 0.61 0.23\nGe\n0.39 0.39 0.77", + "slices": "Sr Ag Ag Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Nb]567[Nb]89%101[Nb]1%11%122[Nb]235[Nb]35%137[Si]7481[Nb]1%1225[Nb]2%10%11[Nb]693[Si]%13712\nNb (2b) [Nb]12[Sn@]34[Nb@@]56[Nb]7894[Nb@]42[Sn@]28[Nb]8%1037[Sn@@]37[Nb@]%111[Nb@@]15[Nb]583%11[Nb@@]47[Nb]([Nb@@]692)[Sn@@]%1015\nSn (4h) [Nb@@]123[Nb@@]45[Nb@]67[Nb@]84[Nb]493[Nb@]32[Nb@]21[Nb]156[Nb]572[Nb]843[Sn@]915\nNb (8k) [Sn@@]123[Nb@@]45[Nb]6783[Nb@@]32[Nb]29%10[Nb@@]%111[Sn@@]14[Nb]4%128([Si@@]56[Si@@]54[Nb@@]41[Sn@]2%11[Nb]%10%1254)[Sn@@]739", + "composition": "Nb10Si2Sn4", + "cif_symmetrized": "data_Nb5SiSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 10.68\n_cell_length_b 10.68\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Nb5SiSn2\n_chemical_formula_sum 'Nb20 Si4 Sn8'\n_cell_volume 588.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 16 0.07 0.21 0.5 1.0\n Nb Nb1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.25 1.0\n Sn Sn3 8 0.17 0.33 0.0 1.0\n", + "cif_p1": "data_Nb5SiSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 83.98\n_cell_angle_beta 71.11\n_cell_angle_gamma 71.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5SiSn2\n_chemical_formula_sum 'Nb10 Si2 Sn4'\n_cell_volume 294.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.71 0.86 0.72 1.0\n Nb Nb3 1 0.93 0.86 0.28 1.0\n Nb Nb4 1 0.29 0.14 0.28 1.0\n Nb Nb5 1 0.25 0.5 0.5 1.0\n Nb Nb6 1 0.43 0.28 0.86 1.0\n Nb Nb7 1 0.57 0.72 0.14 1.0\n Nb Nb8 1 0.75 0.5 0.5 1.0\n Nb Nb9 1 0.79 0.28 0.14 1.0\n Nb Nb10 1 0.07 0.14 0.72 1.0\n Nb Nb11 1 0.21 0.72 0.86 1.0\n Si Si0 1 0.75 0.0 0.0 1.0\n Si Si1 1 0.25 0.0 0.0 1.0\n Sn Sn12 1 0.67 0.16 0.5 1.0\n Sn Sn13 1 0.83 0.5 0.84 1.0\n Sn Sn14 1 0.33 0.84 0.5 1.0\n Sn Sn15 1 0.17 0.5 0.16 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nNb 2 7.5 1 90\nNb 3 3.4 1 17 2 -111\nNb 4 3.4 3 98 1 -69\nNb 2 3.0 4 42 1 -162\nNb 4 2.6 6 68 1 -42\nNb 3 3.0 6 37 7 -71\nNb 5 3.0 3 37 4 116\nNb 1 3.0 5 37 4 71\nSi 8 2.7 3 56 4 -180\nSi 11 2.6 3 61 8 -145\nSn 8 2.9 5 18 4 -142\nSn 1 2.9 7 53 10 75\nSn 10 2.9 6 18 7 142\nSn 3 2.9 4 53 8 -75", + "mbid": "mb-log-kvrh-00704", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 5.17 7.98 7.98 83 71 71", + "crystal_text_llm": "5.2 8.0 8.0\n83 71 71\nNb\n0.71 0.86 0.72\nNb\n0.93 0.86 0.28\nNb\n0.29 0.14 0.28\nNb\n0.25 0.50 0.50\nNb\n0.43 0.28 0.86\nNb\n0.57 0.72 0.14\nNb\n0.75 0.50 0.50\nNb\n0.79 0.28 0.14\nNb\n0.07 0.14 0.72\nNb\n0.21 0.72 0.86\nSi\n0.75 0.00 0.00\nSi\n0.25 0.00 0.00\nSn\n0.67 0.16 0.50\nSn\n0.83 0.50 0.84\nSn\n0.33 0.84 0.50\nSn\n0.17 0.50 0.16", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 0 14 o o o 0 14 + o o 0 6 o o o 0 5 o o + 0 13 o o o 0 9 o o o 0 9 + o o 0 8 o + o 0 8 + + o 0 11 o + + 0 4 o + o 0 3 + o o 0 12 o + o 0 1 o o o 0 10 o + + 1 5 o o o 1 5 + o o 1 14 o o o 1 14 + o o 1 6 o o o 1 10 o + o 1 2 o + o 1 2 + + o 1 12 o + o 1 15 + o o 1 9 + o - 1 3 + o o 1 11 + + o 1 7 o + o 2 11 o o o 2 14 o - o 2 7 - o o 2 7 o o o 2 8 o o o 2 12 - o o 2 12 o o o 2 6 - o o 2 10 o o o 2 5 o - o 2 15 o o o 2 4 o o - 2 3 o o o 3 15 o o o 3 6 - o o 3 6 o o o 3 13 - o o 3 12 o o o 3 14 o o o 3 4 o o o 3 5 o o o 3 7 o o o 3 8 o o o 3 9 o o o 4 8 o o o 4 8 + o o 4 11 o o + 4 13 - o o 4 13 o o o 4 15 o o + 4 7 - o + 4 7 o o + 4 12 o o o 4 10 o o + 4 6 o o o 4 9 o o o 5 15 o o o 5 15 + o o 5 11 o + o 5 9 o o - 5 9 + o - 5 14 o o o 5 13 o o - 5 7 o o o 5 6 o o o 5 10 o + o 6 12 o o o 6 14 o o o 6 15 + o o 6 13 o o o 6 7 o o o 6 8 + o o 6 9 o o o 7 10 o o o 7 12 o o o 7 15 o o o 7 15 + o o 7 11 + o o 7 8 + o - 7 13 o o - 8 9 o - o 8 10 - o + 8 12 - o o 8 12 o o o 8 13 - o o 8 14 o - o 8 11 o o + 9 13 - o o 9 13 o o o 9 15 o o + 9 10 - + + 9 14 o o o 9 11 o + + 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[Th]2[Sb]3[Th]4[Th]1[Sb]1[Th]2[Sb]4[Sb]31\nSb (2c) [Sb]1[Th]2[Th@]34[Sb][Th@@]51[Sb][Th@]14[Th@]2([Sb]5)[Sb]31\nTh (2c) [Sb][Th]([Sb]1[Sb][Sb][Sb]1)([Sb])([Sb])([Sb])[Sb]", + "composition": "Sb4Th2", + "cif_symmetrized": "data_ThSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThSb2\n_chemical_formula_sum 'Th2 Sb4'\n_cell_volume 179.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_ThSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSb2\n_chemical_formula_sum 'Th2 Sb4'\n_cell_volume 179.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.25 0.25 0.28 1.0\n Th Th5 1 0.75 0.75 0.72 1.0\n Sb Sb0 1 0.25 0.75 0.0 1.0\n Sb Sb1 1 0.75 0.25 0.0 1.0\n Sb Sb2 1 0.25 0.25 0.64 1.0\n Sb Sb3 1 0.75 0.75 0.36 1.0\n", + "zmatrix": "Th\nTh 1 5.1\nSb 1 3.4 2 109\nSb 3 3.1 1 62 2 100\nSb 2 3.2 1 38 3 151\nSb 1 3.2 2 38 5 180", + "mbid": "mb-log-kvrh-00710", + "atom_sequences": "Th Th Sb Sb Sb Sb", + "atom_sequences_plusplus": "Th Th Sb Sb Sb Sb 4.41 4.41 9.18 90 90 90", + "crystal_text_llm": "4.4 4.4 9.2\n90 90 90\nTh\n0.25 0.25 0.28\nTh\n0.75 0.75 0.72\nSb\n0.25 0.75 0.00\nSb\n0.75 0.25 0.00\nSb\n0.25 0.25 0.64\nSb\n0.75 0.75 0.36", + "slices": "Th Th Sb Sb Sb Sb 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Os]456[Os]783[Th]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Th][Os]12([Th])([Si][Th][Si]1)[Si][Th][Si]2\nSi (2e) [Th]1[Os]234[Os]561[Si]172[Os]284[Th@@]43[Si@@]37[Th@@]75[Os]612[Th]8437", + "composition": "Os2Si2Th", + "cif_symmetrized": "data_Th(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 9.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(SiOs)2\n_chemical_formula_sum 'Th2 Si4 Os4'\n_cell_volume 175.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.75\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiOs)2\n_chemical_formula_sum 'Th1 Si2 Os2'\n_cell_volume 87.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Os Os2 1 0.75 0.25 0.5 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.3\nSi 1 3.6 2 67\nOs 3 2.4 2 38 1 90\nOs 2 2.4 3 38 4 -180", + "mbid": "mb-log-kvrh-00722", + "atom_sequences": "Th Si Si Os Os", + "atom_sequences_plusplus": "Th Si Si Os Os 4.23 4.23 5.75 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 90\nTh\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", + "slices": "Th Si Si Os Os 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca](P1[Fe@]23[Fe@@]41[P][Fe@]14[Fe@@]3([P]2)[P]1)P1[Fe@@]23[Fe@@]41[P][Fe@@]14[Fe@@]3([P]2)[P]1\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ca][P]([Ca]1)([Ca]2)[Ca]3", + "composition": "CaFe2P2", + "cif_symmetrized": "data_Ca(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 9.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(FeP)2\n_chemical_formula_sum 'Ca2 Fe4 P4'\n_cell_volume 145.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ca(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 5.66\n_cell_angle_alpha 109.78\n_cell_angle_beta 109.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(FeP)2\n_chemical_formula_sum 'Ca1 Fe2 P2'\n_cell_volume 72.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n Fe Fe4 1 0.25 0.75 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Ca\nFe 1 3.1\nFe 2 2.7 1 64\nP 3 2.2 2 52 1 -80\nP 2 2.2 3 52 4 180", + "mbid": "mb-log-kvrh-00724", + "atom_sequences": "Ca Fe Fe P P", + "atom_sequences_plusplus": "Ca Fe Fe P P 3.83 3.83 5.66 109 109 90", + "crystal_text_llm": "3.8 3.8 5.7\n109 109 89\nCa\n0.00 0.00 0.00\nFe\n0.75 0.25 0.50\nFe\n0.25 0.75 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", + "slices": "Ca Fe Fe P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pnma\nAs (4c) [As]12[Zr@@]34[Zr@]51[Zr]162[Zr@@]24[Zr@@]43[Zr@@]51[Zr@]624\nAs (4c) [As]12[Zr]3456[Zr]7892[Zr]2%101[Zr@]4([Zr@@]13[Zr@]57[Zr@@]9%101)[Zr@@]682\nZr (4c) [As]1[Zr]2[Zr@]34[As][Zr]561[As][Zr@]12[Zr]36([As]5)[As]41\nZr (4c) [As][Zr]1234[As][Zr]([As]1)[Zr]4([As]2)[As]3\nZr (4c) [As][Zr]123[As][Zr]4[Zr]562[Zr]23([Zr@@]4([As]1)[As]62)[As]5", + "composition": "As8Zr12", + "cif_symmetrized": "data_Zr3As2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.63\n_cell_length_b 3.79\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Zr3As2\n_chemical_formula_sum 'Zr12 As8'\n_cell_volume 410.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.05 0.75 0.88 1.0\n Zr Zr1 4 0.12 0.25 0.43 1.0\n Zr Zr2 4 0.21 0.75 0.21 1.0\n As As3 4 0.03 0.25 0.68 1.0\n As As4 4 0.19 0.25 0.0 1.0\n", + "cif_p1": "data_Zr3As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.63\n_cell_length_b 3.79\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3As2\n_chemical_formula_sum 'Zr12 As8'\n_cell_volume 410.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.21 0.25 0.21 1.0\n Zr Zr1 1 0.29 0.75 0.71 1.0\n Zr Zr2 1 0.71 0.25 0.29 1.0\n Zr Zr3 1 0.79 0.75 0.79 1.0\n Zr Zr4 1 0.12 0.75 0.43 1.0\n Zr Zr5 1 0.38 0.25 0.93 1.0\n Zr Zr6 1 0.62 0.75 0.07 1.0\n Zr Zr7 1 0.88 0.25 0.57 1.0\n Zr Zr8 1 0.05 0.25 0.88 1.0\n Zr Zr9 1 0.45 0.75 0.38 1.0\n Zr Zr10 1 0.55 0.25 0.62 1.0\n Zr Zr11 1 0.95 0.75 0.12 1.0\n As As12 1 0.31 0.25 0.5 1.0\n As As13 1 0.19 0.75 0.0 1.0\n As As14 1 0.69 0.75 0.5 1.0\n As As15 1 0.81 0.25 1.0 1.0\n As As16 1 0.97 0.25 0.32 1.0\n As As17 1 0.53 0.75 0.82 1.0\n As As18 1 0.47 0.25 0.18 1.0\n As As19 1 0.03 0.75 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 5.5\nZr 1 5.4 2 73\nZr 2 5.4 3 54 1 180\nZr 1 3.1 2 32 3 -148\nZr 2 3.1 4 65 5 138\nZr 3 3.1 1 65 5 -100\nZr 4 3.1 3 32 7 -142\nZr 6 3.6 2 65 5 -54\nZr 3 3.4 5 17 7 67\nZr 10 3.3 2 57 8 22\nZr 7 3.6 3 65 8 54\nAs 10 2.8 5 50 2 62\nAs 1 2.8 5 97 7 -67\nAs 11 2.8 8 50 3 -62\nAs 4 2.8 8 97 6 67\nAs 8 2.7 3 54 12 -32\nAs 4 2.7 6 26 11 83\nAs 1 2.7 7 26 10 -83\nAs 5 2.7 2 54 9 32", + "mbid": "mb-log-kvrh-00725", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As 10.63 3.79 10.18 90 90 90", + "crystal_text_llm": "10.6 3.8 10.2\n90 90 90\nZr\n0.21 0.25 0.21\nZr\n0.29 0.75 0.71\nZr\n0.71 0.25 0.29\nZr\n0.79 0.75 0.79\nZr\n0.12 0.75 0.43\nZr\n0.38 0.25 0.93\nZr\n0.62 0.75 0.07\nZr\n0.88 0.25 0.57\nZr\n0.05 0.25 0.88\nZr\n0.45 0.75 0.38\nZr\n0.55 0.25 0.62\nZr\n0.95 0.75 0.12\nAs\n0.31 0.25 0.50\nAs\n0.19 0.75 0.00\nAs\n0.69 0.75 0.50\nAs\n0.81 0.25 1.00\nAs\n0.97 0.25 0.32\nAs\n0.53 0.75 0.82\nAs\n0.47 0.25 0.18\nAs\n0.03 0.75 0.68", + "slices": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As 0 13 o - o 0 13 o o o 0 11 - - o 0 11 - o o 0 4 o - o 0 4 o o o 0 16 - o o 0 18 o o o 0 5 o o - 0 12 o o o 1 19 o o o 1 4 o o o 1 13 o o + 1 12 o o o 1 12 o + o 1 10 o o o 1 10 o + o 1 5 o o o 1 5 o + o 1 17 o o o 2 6 o - o 2 6 o o o 2 14 o - o 2 14 o o o 2 9 o - o 2 9 o o o 2 18 o o o 2 15 o o - 2 16 o o o 2 7 o o o 3 14 o o o 3 6 o o + 3 17 o o o 3 7 o o o 3 7 o + o 3 8 + o o 3 8 + + o 3 15 o o o 3 15 o + o 3 19 + o o 4 16 - o o 4 16 - + o 4 19 o o o 4 12 o o o 4 12 o + o 5 13 o - + 5 13 o o + 5 17 o - o 5 17 o o o 5 18 o o + 6 18 o o o 6 18 o + o 6 17 o o - 6 15 o o - 6 15 o + - 7 14 o - o 7 14 o o o 7 19 + - o 7 19 + o o 7 16 o o o 8 19 o - o 8 19 o o o 8 11 - - + 8 11 - o + 8 15 - o o 8 13 o - + 8 13 o o + 9 12 o o o 9 12 o + o 9 18 o o o 9 18 o + o 9 10 o o o 9 10 o + o 9 14 o o o 10 17 o - o 10 17 o o o 10 12 o o o 10 14 o - o 10 14 o o o 11 15 o o - 11 15 o + - 11 16 o o o 11 16 o + o 11 13 + o o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Si]3[Ru]456[Ru]783[Ho]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Si][Ru]1([Si])([Ho])([Ho])[Si]2[Ho]3[Si]1[Ho]23\nSi (2e) [Ho]1[Ru]234[Ru]561[Si]172[Ru]284[Ho@@]43[Si@@]37[Ho@@]75[Ru]612[Ho]8437", + "composition": "HoRu2Si2", + "cif_symmetrized": "data_Ho(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 9.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiRu)2\n_chemical_formula_sum 'Ho2 Si4 Ru4'\n_cell_volume 166.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.61\n_cell_angle_alpha 111.88\n_cell_angle_beta 111.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRu)2\n_chemical_formula_sum 'Ho1 Si2 Ru2'\n_cell_volume 83.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 -180", + "mbid": "mb-log-kvrh-00728", + "atom_sequences": "Ho Si Si Ru Ru", + "atom_sequences_plusplus": "Ho Si Si Ru Ru 4.18 4.18 5.61 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 89\nHo\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Ho Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[U]O[U]2O[U](O[U]1)O2\nSe (2c) O1[U]2O[U@]34O[U@]5(O[U]1[Se][U@]([Se]2)([Se]4)[Se]5)[Se]3\nU (2c) [O][U]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", + "composition": "O2Se2U2", + "cif_symmetrized": "data_USeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural USeO\n_chemical_formula_sum 'U2 Se2 O2'\n_cell_volume 106.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.82 1.0\n Se Se1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_USeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USeO\n_chemical_formula_sum 'U2 Se2 O2'\n_cell_volume 106.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.18 1.0\n U U1 1 0.75 0.75 0.82 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n O O4 1 0.25 0.75 0.0 1.0\n O O5 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "U\nU 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 1 2.3 4 73 3 142\nO 1 2.3 5 72 4 -78", + "mbid": "mb-log-kvrh-00735", + "atom_sequences": "U U Se Se O O", + "atom_sequences_plusplus": "U U Se Se O O 3.87 3.87 7.09 90 90 90", + "crystal_text_llm": "3.9 3.9 7.1\n90 90 90\nU\n0.25 0.25 0.18\nU\n0.75 0.75 0.82\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "U U Se Se O O 0 5 - o o 0 5 o o o 0 4 o - o 0 4 o o o 0 2 o o o 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 4 o o + 1 4 + o + 1 5 o o + 1 5 o + + 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@@]26[Ti@]37[Ti@]18[Ti@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", + "composition": "CInTi3", + "cif_symmetrized": "data_Ti3InC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3InC\n_chemical_formula_sum 'Ti3 In1 C1'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3InC\n_chemical_formula_sum 'Ti3 In1 C1'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.0 0.5 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.0 2 60\nIn 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-00736", + "atom_sequences": "Ti Ti Ti In C", + "atom_sequences_plusplus": "Ti Ti Ti In C 4.25 4.25 4.25 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ti Ti Ti In C 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTc (1b) [O][Tc]([O])([O])([O])([O])[O]\nO (3c) [Tc]O[Tc]", + "composition": "KO3Tc", + "cif_symmetrized": "data_KTcO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KTcO3\n_chemical_formula_sum 'K1 Tc1 O3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KTcO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTcO3\n_chemical_formula_sum 'K1 Tc1 O3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nTc 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-00737", + "atom_sequences": "K Tc O O O", + "atom_sequences_plusplus": "K Tc O O O 3.93 3.93 3.93 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nTc\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "K Tc O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[P@]23P4[Co@@]56[Co@@]78[P@]91P1[Co@]%10%11[Co@@]2([Co@@]23P([Co@]1%112)P1[Co@@]79[Co@@]451)P%10P68\nCo (2d) [Ca]1P234[Ca]P561[Co]1784[Co]3P38([Co]5)[Ca]P7([Co]2)([Co]61)[Ca]3\nP (2e) [Ca]1P234P1([Ca]2)([Ca]3)[Ca]4.[Co]1[Co][Co][Co]1", + "composition": "CaCo2P2", + "cif_symmetrized": "data_Ca(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(CoP)2\n_chemical_formula_sum 'Ca2 Co4 P4'\n_cell_volume 142.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ca(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 5.51\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CoP)2\n_chemical_formula_sum 'Ca1 Co2 P2'\n_cell_volume 71.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Co Co4 1 0.25 0.75 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Ca\nCo 1 3.1\nCo 2 2.7 1 64\nP 2 2.2 3 53 1 80\nP 3 2.2 2 53 1 100", + "mbid": "mb-log-kvrh-00745", + "atom_sequences": "Ca Co Co P P", + "atom_sequences_plusplus": "Ca Co Co P P 3.85 3.85 5.51 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 90\nCa\n0.00 0.00 0.00\nCo\n0.75 0.25 0.50\nCo\n0.25 0.75 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", + "slices": "Ca Co Co P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Ti]1[Ti][Ti]2C34[Ti]1[Ti]3[Ti]24\nSn (2d) [Sn@@]123[Sn@@]45[Ti@@]61[Ti@]17[Sn@@]85[Ti]59%10[Ti]%1134[Ti]345[Sn@@]52[Ti]61([Sn@@]35[Sn@]78%10)[Sn@@]9%114\nTi (4f) [C][Ti]12([C])([C])[Sn]3[Sn]1[Sn]23", + "composition": "C2Sn2Ti4", + "cif_symmetrized": "data_Ti2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2SnC\n_chemical_formula_sum 'Ti4 Sn2 C2'\n_cell_volume 120.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2SnC\n_chemical_formula_sum 'Ti4 Sn2 C2'\n_cell_volume 120.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.33 0.67 0.08 1.0\n Ti Ti3 1 0.33 0.67 0.42 1.0\n Ti Ti4 1 0.67 0.33 0.58 1.0\n Ti Ti5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 4.7\nTi 2 2.9 1 141\nTi 3 4.7 2 141 1 180\nSn 4 3.0 3 38 2 0\nSn 1 3.0 2 38 3 0\nC 1 2.1 6 98 2 -132\nC 2 2.1 3 48 6 90", + "mbid": "mb-log-kvrh-00747", + "atom_sequences": "Ti Ti Ti Ti Sn Sn C C", + "atom_sequences_plusplus": "Ti Ti Ti Ti Sn Sn C C 3.17 3.17 13.8 90 90 120", + "crystal_text_llm": "3.2 3.2 13.8\n90 90 119\nTi\n0.33 0.67 0.08\nTi\n0.33 0.67 0.42\nTi\n0.67 0.33 0.58\nTi\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Ti Ti Ti Ti Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ga][Sc]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nGa (3c) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6", + "composition": "Ga3Sc", + "cif_symmetrized": "data_ScGa3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScGa3\n_chemical_formula_sum 'Sc1 Ga3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa3\n_chemical_formula_sum 'Sc1 Ga3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.5 0.0 0.5 1.0\n Ga Ga3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nGa 1 2.9\nGa 2 2.9 1 60\nGa 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-00751", + "atom_sequences": "Sc Ga Ga Ga", + "atom_sequences_plusplus": "Sc Ga Ga Ga 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.50", + "slices": "Sc Ga Ga Ga 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nYb (2a) [Ge]12[Cu@@]34[Yb]5672[Cu@]21[Yb]184([Cu@@]7([Ge]35)[Ge]62)[Ge@]23[Cu]4[Ge@@]58[Yb]6734[Ge@@]1([Cu]26)[Cu]57\nGe (2c) [Yb]12[Yb@]34[Cu]561[Ge@]14[Cu]423[Yb]2[Yb]4[Cu]312[Yb]5[Yb]63\nCu (2d) [Yb]1[Yb]2[Ge@]34[Cu]5671[Ge@]12[Yb@@]26[Ge@@]7([Yb]4[Yb]35)[Yb]12", + "composition": "Cu2Ge2Yb2", + "cif_symmetrized": "data_YbCuGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n Ge Ge2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_YbCuGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.5 1.0\n Yb Yb5 1 0.0 0.0 1.0 1.0\n Cu Cu0 1 0.33 0.67 0.25 1.0\n Cu Cu1 1 0.67 0.33 0.75 1.0\n Ge Ge2 1 0.67 0.33 0.25 1.0\n Ge Ge3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nCu 1 3.0 2 125\nCu 2 3.0 1 55 3 -60\nGe 3 2.5 1 66 4 64\nGe 4 2.5 1 66 2 -72", + "mbid": "mb-log-kvrh-00754", + "atom_sequences": "Yb Yb Cu Cu Ge Ge", + "atom_sequences_plusplus": "Yb Yb Cu Cu Ge Ge 4.3 4.3 7.06 90 90 120", + "crystal_text_llm": "4.3 4.3 7.1\n90 90 120\nYb\n0.00 0.00 0.50\nYb\n0.00 0.00 1.00\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75", + "slices": "Yb Yb Cu Cu Ge Ge 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - + 1 2 o - + 1 2 o o + 1 3 - o o 1 3 - - o 1 3 o o o 1 4 - o + 1 4 - - + 1 4 o o + 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Er]1[Zr]234[Sb]5[Er]2[Zr]261[Zr]1784[Sb]3[Zr]357[Er]4[Sb]2[Zr]84([Sb]61)[Er]3\nSb (2e) [Er]12[Er]34[Er]5[Zr]61[Zr]172[Er]4[Zr]247[Er]3[Zr]562[Sb]14\nEr (2e) [Sb]12[Er]345[Sb]6[Zr@@]71[Zr@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Er][Sb]([Er])[Er].[Er]", + "composition": "Er2Sb2Zr2", + "cif_symmetrized": "data_ErZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 16.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ErZrSb\n_chemical_formula_sum 'Er4 Zr4 Sb4'\n_cell_volume 300.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_ErZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.8\n_cell_angle_alpha 104.03\n_cell_angle_beta 104.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZrSb\n_chemical_formula_sum 'Er2 Zr2 Sb2'\n_cell_volume 150.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.68 0.68 0.35 1.0\n Er Er5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", + "zmatrix": "Er\nEr 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 3 3.1 4 61 1 -61\nSb 2 3.1 1 52 5 -180", + "mbid": "mb-log-kvrh-00793", + "atom_sequences": "Er Er Zr Zr Sb Sb", + "atom_sequences_plusplus": "Er Er Zr Zr Sb Sb 4.26 4.26 8.8 104 104 90", + "crystal_text_llm": "4.3 4.3 8.8\n104 104 90\nEr\n0.68 0.68 0.35\nEr\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", + "slices": "Er Er Zr Zr Sb Sb 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "P-1\nRe (2i) F[Re](F)(F)(F)(F)F.[F]\nF (2i) F[Re](F)(F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)F", + "composition": "F14Re2", + "cif_symmetrized": "data_ReF7\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.17\n_cell_length_b 5.21\n_cell_length_c 9.3\n_cell_angle_alpha 90.86\n_cell_angle_beta 93.42\n_cell_angle_gamma 114.26\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ReF7\n_chemical_formula_sum 'Re2 F14'\n_cell_volume 227.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.14 0.87 0.75 1.0\n F F1 2 0.06 0.27 0.08 1.0\n F F2 2 0.1 0.94 0.23 1.0\n F F3 2 0.17 0.41 0.35 1.0\n F F4 2 0.22 0.15 0.61 1.0\n F F5 2 0.3 0.64 0.84 1.0\n F F6 2 0.34 0.77 0.61 1.0\n F F7 2 0.42 0.15 0.86 1.0\n", + "cif_p1": "data_ReF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.17\n_cell_length_c 9.3\n_cell_angle_alpha 86.58\n_cell_angle_beta 90.86\n_cell_angle_gamma 65.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReF7\n_chemical_formula_sum 'Re2 F14'\n_cell_volume 227.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.87 0.86 0.75 1.0\n Re Re1 1 0.13 0.14 0.25 1.0\n F F2 1 0.59 0.17 0.65 1.0\n F F3 1 0.41 0.83 0.35 1.0\n F F4 1 0.15 0.58 0.86 1.0\n F F5 1 0.85 0.42 0.14 1.0\n F F6 1 0.73 0.06 0.92 1.0\n F F7 1 0.27 0.94 0.08 1.0\n F F8 1 0.15 0.78 0.61 1.0\n F F9 1 0.85 0.22 0.39 1.0\n F F10 1 0.64 0.7 0.84 1.0\n F F11 1 0.36 0.3 0.16 1.0\n F F12 1 0.77 0.66 0.61 1.0\n F F13 1 0.23 0.34 0.39 1.0\n F F14 1 0.06 0.1 0.77 1.0\n F F15 1 0.94 0.9 0.23 1.0\n", + "zmatrix": "Re\nRe 1 8.0\nF 2 4.5 1 27\nF 3 4.1 1 62 2 0\nF 3 3.2 1 72 4 -102\nF 4 3.2 2 72 3 102\nF 3 2.5 5 65 1 85\nF 4 2.5 6 65 2 -85\nF 5 2.5 4 15 3 -141\nF 6 2.5 3 15 4 141\nF 1 1.9 5 15 7 -45\nF 2 1.9 6 15 8 45\nF 1 1.9 11 73 4 -26\nF 2 1.9 12 73 3 26\nF 5 2.9 3 63 7 -95\nF 6 2.9 4 63 8 95", + "mbid": "mb-log-kvrh-00795", + "atom_sequences": "Re Re F F F F F F F F F F F F F F", + "atom_sequences_plusplus": "Re Re F F F F F F F F F F F F F F 5.21 5.17 9.3 86 90 65", + "crystal_text_llm": "5.2 5.2 9.3\n86 90 65\nRe\n0.87 0.86 0.75\nRe\n0.13 0.14 0.25\nF\n0.59 0.17 0.65\nF\n0.41 0.83 0.35\nF\n0.15 0.58 0.86\nF\n0.85 0.42 0.14\nF\n0.73 0.06 0.92\nF\n0.27 0.94 0.08\nF\n0.15 0.78 0.61\nF\n0.85 0.22 0.39\nF\n0.64 0.70 0.84\nF\n0.36 0.30 0.16\nF\n0.77 0.66 0.61\nF\n0.23 0.34 0.39\nF\n0.06 0.10 0.77\nF\n0.94 0.90 0.23", + "slices": "Re Re F F F F F F F F F F F F F F 0 12 o o o 0 10 o o o 0 2 o + o 0 6 o + o 0 8 + o o 0 4 + o o 0 14 + + o 1 15 - - o 1 5 - o o 1 9 - o o 1 7 o - o 1 3 o - o 1 11 o o o 1 13 o o o 6 10 o - o 6 14 + o o 7 15 - o o 7 11 o + o 8 12 - o o 8 14 o + o 9 15 o - o 9 13 + o o 10 12 o o o 11 13 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Gd]12S[Gd]2S1.F[Gd]1(F)S[Gd](S1)(F)F\nGd (2c) F[Gd]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Gd]1S[Gd]234[S]1([Gd]S2)([Gd](S3)F)[Gd](S4)(F)F", + "composition": "F2Gd2S2", + "cif_symmetrized": "data_GdSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdSF\n_chemical_formula_sum 'Gd2 S2 F2'\n_cell_volume 102.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GdSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSF\n_chemical_formula_sum 'Gd2 S2 F2'\n_cell_volume 102.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.77 1.0\n Gd Gd5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Gd\nGd 1 4.6\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", + "mbid": "mb-log-kvrh-00797", + "atom_sequences": "Gd Gd S S F F", + "atom_sequences_plusplus": "Gd Gd S S F F 3.85 3.85 6.92 90 90 90", + "crystal_text_llm": "3.8 3.8 6.9\n90 90 90\nGd\n0.75 0.75 0.77\nGd\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Gd Gd S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nCr (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[Cr]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[Cr]234[Si][Cr]567[Cr]891[Si]1%1045[Cr]48([Si]2)[Si]691[Cr]7%104[Si]3", + "composition": "CrSi2", + "cif_symmetrized": "data_CrSi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr2 Si4'\n_cell_volume 71.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_CrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.35\n_cell_angle_alpha 110.74\n_cell_angle_beta 110.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr1 Si2'\n_cell_volume 35.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.66 0.66 0.33 1.0\n Si Si1 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Cr\nSi 1 2.5\nSi 1 2.5 2 61", + "mbid": "mb-log-kvrh-00808", + "atom_sequences": "Cr Si Si", + "atom_sequences_plusplus": "Cr Si Si 3.08 3.08 4.35 110 110 90", + "crystal_text_llm": "3.1 3.1 4.4\n110 110 89\nCr\n0.00 0.00 0.00\nSi\n0.66 0.66 0.33\nSi\n0.34 0.34 0.67", + "slices": "Cr Si Si 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "P-62m\nNi (1b) [Al]1234[Al]567[Al]891[Ho]12[Al]2%10%11[Ni]%12468[Al]41%10[Ho]35[Al]%11%124[Ho]792\nNi (2c) [Ho]1234[Ho]567[Al]891[Ho]1%104[Ho]4%11%123[Al]325[Ho]2574[Ho]4681[Ni]9%1132[Al]%10%1254\nAl (3f) [Al]12345[Ni]678[Al]9%10%114[Ni]4%121[Al]1569[Ho]567[Ni]793[Ho]415[Ho]137[Ni]452[Ho]8%10([Ho]%11%1214)[Ho]6935\nHo (3g) [Al]1[Ni]2[Al]3[Al]4[Ni]1[Ho]1562[Ni]234[Al]3[Ni]6[Al]1[Ni]5[Al]23", + "composition": "Al3Ho3Ni3", + "cif_symmetrized": "data_HoAlNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoAlNi\n_chemical_formula_sum 'Ho3 Al3 Ni3'\n_cell_volume 161.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.24 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HoAlNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAlNi\n_chemical_formula_sum 'Ho3 Al3 Ni3'\n_cell_volume 161.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.58 0.5 1.0\n Ho Ho7 1 0.58 0.0 0.5 1.0\n Ho Ho8 1 0.42 0.42 0.5 1.0\n Al Al0 1 0.24 0.0 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.0 0.24 0.0 1.0\n Ni Ni3 1 0.33 0.67 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.0 1.0\n Ni Ni5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ho\nHo 1 7.0\nHo 1 3.6 2 14\nAl 2 3.1 3 56 1 49\nAl 3 3.1 4 97 2 98\nAl 4 2.8 1 25 3 -159\nNi 6 2.7 5 30 1 40\nNi 4 2.7 5 30 2 -40\nNi 4 2.5 6 56 3 69", + "mbid": "mb-log-kvrh-00815", + "atom_sequences": "Ho Ho Ho Al Al Al Ni Ni Ni", + "atom_sequences_plusplus": "Ho Ho Ho Al Al Al Ni Ni Ni 6.91 6.91 3.9 90 90 120", + "crystal_text_llm": "6.9 6.9 3.9\n90 90 120\nHo\n0.00 0.58 0.50\nHo\n0.58 0.00 0.50\nHo\n0.42 0.42 0.50\nAl\n0.24 0.00 0.00\nAl\n0.76 0.76 0.00\nAl\n0.00 0.24 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.00 0.00 0.50", + "slices": "Ho Ho Ho Al Al Al Ni Ni Ni 0 7 - o o 0 7 - o + 0 4 - o o 0 4 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 6 o o o 0 6 o o + 1 6 o - o 1 6 o - + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o - o 1 4 o - + 1 5 + o o 1 5 + o + 1 8 + o o 2 5 o o o 2 5 o o + 2 8 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 3 4 - - o 3 8 o o - 3 8 o o o 3 5 o o o 3 6 o - o 3 7 o o o 4 6 o o o 4 7 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 7 - o o 5 8 o o - 5 8 o o o 5 6 o o o " + }, + { + "local_env": "P-1\nN (2i) [B][N]\nN (2i) [B][N][B]\nSr (2i) [B][N][Sr][N][B][N].[N][Sr].[N].[N]\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nSr (2i) [N][Sr][N].[B][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N].[N]", + "composition": "B6N10Sr6", + "cif_symmetrized": "data_Sr3B3N5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.38\n_cell_length_b 6.93\n_cell_length_c 7.55\n_cell_angle_alpha 78.51\n_cell_angle_beta 80.24\n_cell_angle_gamma 87.39\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr3B3N5\n_chemical_formula_sum 'Sr6 B6 N10'\n_cell_volume 322.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.11 0.29 0.86 1.0\n Sr Sr1 2 0.27 0.05 0.38 1.0\n Sr Sr2 2 0.34 0.56 0.3 1.0\n B B3 2 0.09 0.7 0.59 1.0\n B B4 2 0.2 0.71 0.8 1.0\n B B5 2 0.41 0.9 0.98 1.0\n N N6 2 0.01 0.76 0.42 1.0\n N N7 2 0.03 0.32 0.21 1.0\n N N8 2 0.28 0.76 0.96 1.0\n N N9 2 0.32 0.68 0.62 1.0\n N N10 2 0.47 0.1 0.86 1.0\n", + "cif_p1": "data_Sr3B3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93\n_cell_length_b 6.38\n_cell_length_c 11.22\n_cell_angle_alpha 98.18\n_cell_angle_beta 138.76\n_cell_angle_gamma 87.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3B3N5\n_chemical_formula_sum 'Sr6 B6 N10'\n_cell_volume 322.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.27 0.62 1.0\n Sr Sr1 1 0.33 0.73 0.38 1.0\n Sr Sr2 1 0.58 0.89 0.86 1.0\n Sr Sr3 1 0.42 0.11 0.14 1.0\n Sr Sr4 1 0.74 0.66 0.3 1.0\n Sr Sr5 1 0.26 0.34 0.7 1.0\n B B6 1 0.92 0.41 0.02 1.0\n B B7 1 0.08 0.59 0.98 1.0\n B B8 1 0.89 0.91 0.59 1.0\n B B9 1 0.11 0.09 0.41 1.0\n B B10 1 0.09 0.8 0.8 1.0\n B B11 1 0.91 0.2 0.2 1.0\n N N12 1 0.11 0.03 0.79 1.0\n N N13 1 0.89 0.97 0.21 1.0\n N N14 1 0.94 0.68 0.62 1.0\n N N15 1 0.06 0.32 0.38 1.0\n N N16 1 0.76 0.53 0.86 1.0\n N N17 1 0.24 0.47 0.14 1.0\n N N18 1 0.34 0.01 0.58 1.0\n N N19 1 0.66 0.99 0.42 1.0\n N N20 1 0.2 0.72 0.96 1.0\n N N21 1 0.8 0.28 0.04 1.0\n", + "zmatrix": "Sr\nSr 1 3.6\nSr 2 4.2 1 73\nSr 1 4.2 2 73 3 -180\nSr 2 3.6 4 50 1 117\nSr 1 3.6 3 50 2 -117\nB 5 4.3 4 79 2 -167\nB 6 4.3 3 79 1 167\nB 5 2.8 2 51 1 -91\nB 6 2.8 1 51 2 91\nB 8 2.6 3 27 6 -98\nB 7 2.6 4 27 5 98\nN 6 2.8 8 65 10 -58\nN 5 2.8 7 65 9 58\nN 9 1.6 5 71 2 79\nN 10 1.6 6 71 1 -79\nN 3 2.6 1 23 6 76\nN 4 2.6 2 23 5 -76\nN 10 1.4 1 67 6 -71\nN 9 1.4 2 67 5 71\nN 8 1.4 11 24 3 36\nN 7 1.4 12 24 4 -36", + "mbid": "mb-log-kvrh-00835", + "atom_sequences": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N 6.93 6.38 11.22 98 138 87", + "crystal_text_llm": "6.9 6.4 11.2\n98 138 87\nSr\n0.67 0.27 0.62\nSr\n0.33 0.73 0.38\nSr\n0.58 0.89 0.86\nSr\n0.42 0.11 0.14\nSr\n0.74 0.66 0.30\nSr\n0.26 0.34 0.70\nB\n0.92 0.41 0.02\nB\n0.08 0.59 0.98\nB\n0.89 0.91 0.59\nB\n0.11 0.09 0.41\nB\n0.09 0.80 0.80\nB\n0.91 0.20 0.20\nN\n0.11 0.03 0.79\nN\n0.89 0.97 0.21\nN\n0.94 0.68 0.62\nN\n0.06 0.32 0.38\nN\n0.76 0.53 0.86\nN\n0.24 0.47 0.14\nN\n0.34 0.01 0.58\nN\n0.66 0.99 0.42\nN\n0.20 0.72 0.96\nN\n0.80 0.28 0.04", + "slices": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N 0 18 o o o 0 9 o o o 0 15 o o o 0 12 + o o 0 19 o - o 0 8 o - o 0 7 + o o 0 16 o o o 1 17 o o o 1 6 - o o 1 18 o + o 1 9 o + o 1 13 - o o 1 14 o o o 1 19 o o o 1 8 o o o 2 10 o o o 2 14 - o o 2 18 o + o 2 12 o + o 2 8 - o o 2 16 o o o 2 21 o + + 2 11 o + + 2 13 o o + 3 12 o o - 3 20 o - - 3 10 o - - 3 17 o o o 3 9 + o o 3 13 o - o 3 19 o - o 3 15 + o o 3 11 o o o 4 7 o o - 4 17 o o o 4 20 o o - 4 19 o o o 4 15 + o o 4 9 + + o 4 13 o o o 4 14 o o o 4 8 o o o 5 15 o o o 5 9 o o o 5 12 o o o 5 8 - - o 5 14 - o o 5 18 o o o 5 21 o o + 5 16 o o o 5 6 o o + 6 21 o o o 6 16 o o - 6 17 + o o 7 16 - o o 7 17 o o + 7 20 o o o 8 19 o o o 8 14 o o o 8 12 + + o 9 13 - - o 9 15 o o o 9 18 o o o 10 14 - o o 10 12 o + o 10 20 o o o 11 21 o o o 11 13 o - o 11 15 + o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Sb]12[Dy@]34[Zr]562[Sb]2[Zr]781[Dy]3[Zr]139[Dy@@]%107[Dy]6[Zr]64([Zr]5281[Sb]96)[Sb]3%10\nDy (2e) [Sb]12[Dy]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Dy]1[Dy]2[Sb]3[Dy]1[Dy]23\nSb (2e) [Sb]12[Zr]345[Zr]672[Zr]281[Zr]13[Dy]394[Dy]456[Dy]578[Dy]213[Dy]945", + "composition": "Dy2Sb2Zr2", + "cif_symmetrized": "data_DyZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural DyZrSb\n_chemical_formula_sum 'Dy4 Zr4 Sb4'\n_cell_volume 304.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_DyZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 8.86\n_cell_angle_alpha 103.96\n_cell_angle_beta 103.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyZrSb\n_chemical_formula_sum 'Dy2 Zr2 Sb2'\n_cell_volume 152.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.68 0.68 0.35 1.0\n Dy Dy5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", + "zmatrix": "Dy\nDy 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 4 3.1 3 61 1 61\nSb 2 3.1 1 52 5 180", + "mbid": "mb-log-kvrh-00839", + "atom_sequences": "Dy Dy Zr Zr Sb Sb", + "atom_sequences_plusplus": "Dy Dy Zr Zr Sb Sb 4.28 4.28 8.86 103 103 90", + "crystal_text_llm": "4.3 4.3 8.9\n103 103 90\nDy\n0.68 0.68 0.35\nDy\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", + "slices": "Dy Dy Zr Zr Sb Sb 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "P6_3mc\nMo (2a) [N][Mo]([N])([N])([N])([N])[N]\nN (2b) [Mo]12[Mo]3[Mo@@]41[N@@]15[Mo@@]62[Mo@@]31[Mo@@]456\nN (6c) [Mo]12[Mo@@]34[Mo@]52[N@@]24[Mo@]41[Mo]3[Mo@]524\nMo (6c) [N][Mo]12([N])([N])[N][Mo]3N2[Mo]3[N]1", + "composition": "Mo8N8", + "cif_symmetrized": "data_MoN\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural MoN\n_chemical_formula_sum 'Mo8 N8'\n_cell_volume 163.84\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 6 0.02 0.51 0.25 1.0\n Mo Mo1 2 0.0 0.0 0.26 1.0\n N N2 6 0.17 0.33 0.99 1.0\n N N3 2 0.33 0.67 0.52 1.0\n", + "cif_p1": "data_MoN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoN\n_chemical_formula_sum 'Mo8 N8'\n_cell_volume 163.84\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.51 0.49 0.75 1.0\n Mo Mo1 1 0.02 0.51 0.25 1.0\n Mo Mo2 1 0.49 0.98 0.25 1.0\n Mo Mo3 1 0.51 0.02 0.75 1.0\n Mo Mo4 1 0.49 0.51 0.25 1.0\n Mo Mo5 1 0.98 0.49 0.75 1.0\n Mo Mo6 1 0.0 0.0 0.26 1.0\n Mo Mo7 1 0.0 0.0 0.76 1.0\n N N8 1 0.17 0.33 0.99 1.0\n N N9 1 0.33 0.17 0.49 1.0\n N N10 1 0.83 0.67 0.49 1.0\n N N11 1 0.83 0.17 0.49 1.0\n N N12 1 0.67 0.33 0.02 1.0\n N N13 1 0.17 0.83 0.99 1.0\n N N14 1 0.67 0.83 0.99 1.0\n N N15 1 0.33 0.67 0.52 1.0\n", + "zmatrix": "Mo\nMo 1 4.1\nMo 2 2.7 1 71\nMo 1 2.7 2 112 3 -136\nMo 3 2.7 2 60 1 48\nMo 1 2.7 4 60 5 -92\nMo 2 2.9 5 62 4 -48\nMo 7 2.8 4 46 1 -70\nN 8 2.1 1 50 4 124\nN 7 2.1 4 21 1 25\nN 6 2.2 1 52 5 29\nN 4 2.2 6 52 10 80\nN 5 2.2 12 57 10 -123\nN 9 2.9 1 93 2 -68\nN 1 2.2 14 51 9 -114\nN 5 2.2 2 52 3 64", + "mbid": "mb-log-kvrh-00842", + "atom_sequences": "Mo Mo Mo Mo Mo Mo Mo Mo N N N N N N N N", + "atom_sequences_plusplus": "Mo Mo Mo Mo Mo Mo Mo Mo N N N N N N N N 5.77 5.77 5.68 90 90 120", + "crystal_text_llm": "5.8 5.8 5.7\n90 90 119\nMo\n0.51 0.49 0.75\nMo\n0.02 0.51 0.25\nMo\n0.49 0.98 0.25\nMo\n0.51 0.02 0.75\nMo\n0.49 0.51 0.25\nMo\n0.98 0.49 0.75\nMo\n0.00 0.00 0.26\nMo\n0.00 0.00 0.76\nN\n0.17 0.33 0.99\nN\n0.33 0.17 0.49\nN\n0.83 0.67 0.49\nN\n0.83 0.17 0.49\nN\n0.67 0.33 0.02\nN\n0.17 0.83 0.99\nN\n0.67 0.83 0.99\nN\n0.33 0.67 0.52", + "slices": "Mo Mo N N 0 3 o - o 0 3 o o o 0 3 - - o 0 2 o o o 0 2 - - o 0 2 - o o 1 2 + + + 1 2 o o + 1 2 o + + 1 3 + o o 1 3 + + o 1 3 o o o " + }, + { + "local_env": "I4_1/a\nSi (8f) [Li][Si][Si]([Si][Li])([Si])[Li].[Li][Li].[Li][Li]\nLi (8f) [Li][Si][Si][Li].[Li][Si][Si][Si]([Si]([Si])[Li])[Li].[Li][Li]", + "composition": "Li8Si8", + "cif_symmetrized": "data_LiSi\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 9.34\n_cell_length_b 9.34\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural LiSi\n_chemical_formula_sum 'Li16 Si16'\n_cell_volume 501.91\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 16 0.08 0.36 0.57 1.0\n Si Si1 16 0.11 0.3 0.03 1.0\n", + "cif_p1": "data_LiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 7.21\n_cell_length_c 7.21\n_cell_angle_alpha 80.85\n_cell_angle_beta 66.49\n_cell_angle_gamma 66.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSi\n_chemical_formula_sum 'Li8 Si8'\n_cell_volume 250.96\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.8 0.03 1.0\n Li Li1 1 0.17 0.47 0.8 1.0\n Li Li2 1 0.44 0.03 0.7 1.0\n Li Li3 1 0.97 0.7 0.47 1.0\n Li Li4 1 0.86 0.2 0.97 1.0\n Li Li5 1 0.83 0.53 0.2 1.0\n Li Li6 1 0.56 0.97 0.3 1.0\n Li Li7 1 0.03 0.3 0.53 1.0\n Si Si8 1 0.71 0.84 0.94 1.0\n Si Si9 1 0.64 0.56 0.84 1.0\n Si Si10 1 0.05 0.94 0.66 1.0\n Si Si11 1 0.48 0.66 0.56 1.0\n Si Si12 1 0.29 0.16 0.06 1.0\n Si Si13 1 0.36 0.44 0.16 1.0\n Si Si14 1 0.95 0.06 0.34 1.0\n Si Si15 1 0.52 0.34 0.44 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nLi 2 3.0 1 99\nLi 2 5.1 3 100 1 -74\nLi 3 4.2 2 70 4 52\nLi 4 2.9 1 31 2 92\nLi 4 2.9 6 60 1 -16\nLi 2 2.9 3 60 1 40\nSi 4 3.3 5 63 7 86\nSi 9 2.4 5 32 4 55\nSi 7 3.1 2 36 10 -111\nSi 11 2.4 10 35 2 -79\nSi 8 3.3 1 63 3 -86\nSi 13 2.4 1 32 8 -55\nSi 3 3.1 6 36 14 111\nSi 15 2.4 14 35 12 31", + "mbid": "mb-log-kvrh-00862", + "atom_sequences": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si 5.75 7.21 7.21 80 66 66", + "crystal_text_llm": "5.7 7.2 7.2\n80 66 66\nLi\n0.14 0.80 0.03\nLi\n0.17 0.47 0.80\nLi\n0.44 0.03 0.70\nLi\n0.97 0.70 0.47\nLi\n0.86 0.20 0.97\nLi\n0.83 0.53 0.20\nLi\n0.56 0.97 0.30\nLi\n0.03 0.30 0.53\nSi\n0.71 0.84 0.94\nSi\n0.64 0.56 0.84\nSi\n0.05 0.94 0.66\nSi\n0.48 0.66 0.56\nSi\n0.29 0.16 0.06\nSi\n0.36 0.44 0.16\nSi\n0.95 0.06 0.34\nSi\n0.52 0.34 0.44", + "slices": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si 0 1 o o - 0 5 - o o 0 3 - o o 0 10 o o - 0 4 - + - 0 8 - o - 0 8 o o - 0 14 - + o 0 6 - o o 0 11 o o - 0 9 o o - 0 13 o o o 0 2 o + - 0 12 o + o 1 7 o o o 1 12 o o + 1 4 - o o 1 9 - o o 1 9 o o o 1 3 - o o 1 5 - o + 1 8 - o o 1 15 o o o 1 2 o o o 1 13 o o + 1 11 o o o 1 10 o o o 2 11 o - o 2 10 o - o 2 10 + - o 2 9 o - o 2 7 o o o 2 12 o o + 2 4 - o o 2 6 o - o 2 3 o - o 2 8 o - o 2 15 o o o 2 14 o o o 3 11 o o o 3 11 + o o 3 5 o o o 3 7 + o o 3 9 o o o 3 6 o o o 3 8 o o o 3 13 + o o 3 15 + o o 3 14 o + o 3 10 + o o 4 12 o o + 4 12 + o + 4 8 o - o 4 6 o - + 4 9 o o o 4 15 o o + 4 13 o o + 4 10 + - o 4 14 o o + 4 7 + o o 4 5 o o + 5 13 o o o 5 13 + o o 5 15 o o o 5 14 o o o 5 9 o o - 5 11 o o o 5 6 o o o 5 12 + o o 5 7 + o o 5 8 o o - 6 11 o o o 6 10 o o o 6 12 o + o 6 14 - + o 6 14 o + o 6 7 o + o 6 8 o o - 6 13 o + o 6 15 o + o 7 14 - o o 7 10 o - o 7 15 - o o 7 15 o o o 7 11 - o o 7 9 - o o 7 12 o o o 7 13 o o o 8 9 o o o 8 12 o + + 8 10 + o o 9 13 o o + 9 11 o o o 10 14 - + o 10 11 o o o 11 15 o o o 12 14 - o o 12 13 o o o 13 15 o o o 14 15 o o o " + }, + { + "local_env": "R-3\nPd (1a) F[Pd](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Pd].[Mg]", + "composition": "F6MgPd", + "cif_symmetrized": "data_MgPdF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPdF6\n_chemical_formula_sum 'Mg3 Pd3 F18'\n_cell_volume 309.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 -0.0 0.0 0.5 1.0\n Pd Pd1 3 0.0 0.0 0.0 1.0\n F F2 18 0.01 0.64 0.75 1.0\n", + "cif_p1": "data_MgPdF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 56.03\n_cell_angle_beta 56.03\n_cell_angle_gamma 56.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdF6\n_chemical_formula_sum 'Mg1 Pd1 F6'\n_cell_volume 103.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.11 0.76 1.0\n F F1 1 0.11 0.76 0.38 1.0\n F F2 1 0.24 0.62 0.89 1.0\n F F3 1 0.89 0.24 0.62 1.0\n F F4 1 0.62 0.89 0.24 1.0\n F F5 1 0.76 0.38 0.11 1.0\n", + "zmatrix": "Mg\nPd 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 91 2 45\nF 1 2.0 4 89 3 -89\nF 1 2.0 3 89 5 91\nF 1 2.0 4 89 6 -77\nF 1 2.0 6 89 7 89", + "mbid": "mb-log-kvrh-00874", + "atom_sequences": "Mg Pd F F F F F F", + "atom_sequences_plusplus": "Mg Pd F F F F F F 5.44 5.44 5.44 56 56 56", + "crystal_text_llm": "5.4 5.4 5.4\n56 56 56\nMg\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.38 0.11 0.76\nF\n0.11 0.76 0.38\nF\n0.24 0.62 0.89\nF\n0.89 0.24 0.62\nF\n0.62 0.89 0.24\nF\n0.76 0.38 0.11", + "slices": "Mg Pd F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "P4/nmm\nGe (2a) [Hf]12[Hf]3[Ge]4[Ge@]56[Ge]1[Hf]([Ge]36)[Hf]4[Ge]25\nS (2c) S1[Hf]234S[Hf@@]56[Hf@@]71[S]145[Hf@@]7(S2)[Hf@]61S3\nHf (2c) [S][Hf]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", + "composition": "Ge2Hf2S2", + "cif_symmetrized": "data_HfGeS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfGeS\n_chemical_formula_sum 'Hf2 Ge2 S2'\n_cell_volume 105.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.73 1.0\n Ge Ge1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeS\n_chemical_formula_sum 'Hf2 Ge2 S2'\n_cell_volume 105.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.75 0.75 0.73 1.0\n Hf Hf5 1 0.25 0.25 0.27 1.0\n Ge Ge2 1 0.25 0.75 0.0 1.0\n Ge Ge3 1 0.75 0.25 0.0 1.0\n S S0 1 0.75 0.75 0.38 1.0\n S S1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Hf\nHf 1 4.4\nGe 2 2.8 1 111\nGe 3 2.6 2 63 1 101\nS 2 2.7 1 36 3 29\nS 1 2.7 2 36 5 -180", + "mbid": "mb-log-kvrh-00875", + "atom_sequences": "Hf Hf Ge Ge S S", + "atom_sequences_plusplus": "Hf Hf Ge Ge S S 3.64 3.64 7.97 90 90 90", + "crystal_text_llm": "3.6 3.6 8.0\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nGe\n0.25 0.75 0.00\nGe\n0.75 0.25 0.00\nS\n0.75 0.75 0.38\nS\n0.25 0.25 0.62", + "slices": "Hf Hf Ge Ge S S 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6_3/mmc\nZr (2a) [Pd]1234[Pd]567[Pd]83[Pd]39[Pd]%10%111[Pd]12[Pd]27[Pd]7%126[Zr]645%10[Pd]43%11[Pd]12[Pd]%1264[Pd]897\nZr (2c) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Zr]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6g) [Pd]1234[Zr@]56[Pd]783[Pd]39%104[Pd]4%11%12[Zr@]%131[Pd@]12[Pd]273[Zr@]%111[Pd]1%10%12[Pd@@]5([Pd@@]64%13)[Zr]8921\nPd (6h) [Pd@@]123[Pd@]45[Zr@@]61[Pd]178[Zr@]95[Pd]5%10%11[Zr@@]24[Pd]245[Zr@]53[Pd]361[Pd]125[Pd]79%10[Pd]8%11431", + "composition": "Pd12Zr4", + "cif_symmetrized": "data_ZrPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrPd3\n_chemical_formula_sum 'Zr4 Pd12'\n_cell_volume 264.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Zr Zr1 2 0.33 0.67 0.25 1.0\n Pd Pd2 6 0.0 0.5 0.0 1.0\n Pd Pd3 6 0.17 0.34 0.75 1.0\n", + "cif_p1": "data_ZrPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPd3\n_chemical_formula_sum 'Zr4 Pd12'\n_cell_volume 264.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.5 1.0\n Zr Zr1 1 0.0 0.0 0.0 1.0\n Zr Zr2 1 0.67 0.33 0.75 1.0\n Zr Zr3 1 0.33 0.67 0.25 1.0\n Pd Pd4 1 0.5 0.0 0.5 1.0\n Pd Pd5 1 0.5 0.5 0.5 1.0\n Pd Pd6 1 0.0 0.5 0.5 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.5 0.5 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n Pd Pd10 1 0.17 0.34 0.75 1.0\n Pd Pd11 1 0.17 0.83 0.75 1.0\n Pd Pd12 1 0.66 0.83 0.75 1.0\n Pd Pd13 1 0.83 0.66 0.25 1.0\n Pd Pd14 1 0.83 0.17 0.25 1.0\n Pd Pd15 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 4.7\nZr 1 4.0 2 125\nZr 1 4.0 2 55 3 60\nPd 1 2.9 3 45 4 90\nPd 5 2.9 1 60 4 35\nPd 1 2.9 6 60 4 -55\nPd 2 2.9 5 59 4 110\nPd 8 2.9 2 60 4 -35\nPd 2 2.9 9 60 4 55\nPd 6 2.9 7 60 3 -1\nPd 11 2.8 7 61 6 110\nPd 11 2.8 12 60 6 55\nPd 6 2.9 9 35 4 -121\nPd 14 2.8 5 45 8 -45\nPd 14 2.8 15 60 9 55", + "mbid": "mb-log-kvrh-00878", + "atom_sequences": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 5.71 5.71 9.36 90 90 120", + "crystal_text_llm": "5.7 5.7 9.4\n90 90 119\nZr\n0.00 0.00 0.50\nZr\n0.00 0.00 0.00\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.00\nPd\n0.50 0.50 0.00\nPd\n0.00 0.50 0.00\nPd\n0.17 0.34 0.75\nPd\n0.17 0.83 0.75\nPd\n0.66 0.83 0.75\nPd\n0.83 0.66 0.25\nPd\n0.83 0.17 0.25\nPd\n0.34 0.17 0.25", + "slices": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 13 - - o 0 12 - - o 0 5 - - o 0 5 o o o 0 14 - o o 0 6 o o o 0 6 o - o 0 4 - o o 0 4 o o o 0 11 o - o 0 15 o o o 0 10 o o o 1 12 - - - 1 13 - - o 1 8 - - o 1 8 o o o 1 9 o o o 1 9 o - o 1 14 - o o 1 7 - o o 1 7 o o o 1 11 o - - 1 10 o o - 1 15 o o o 2 4 o o o 2 7 o o + 2 11 o - o 2 11 + o o 2 5 o o o 2 8 o o + 2 12 o o o 2 12 o - o 2 10 o o o 2 10 + o o 2 6 + o o 2 9 + o + 3 9 o o o 3 6 o o o 3 14 - o o 3 14 o + o 3 13 - o o 3 13 o o o 3 15 o + o 3 15 o o o 3 8 o o o 3 5 o o o 3 7 o + o 3 4 o + o 4 11 o - o 4 6 o - o 4 6 + o o 4 15 o o o 4 5 o o o 4 5 o - o 4 12 o - o 4 14 o o o 5 10 o o o 5 12 o o o 5 6 o o o 5 6 + o o 5 15 o o o 5 13 o o o 6 14 - o o 6 13 - o o 6 10 o o o 6 11 o o o 7 11 o - - 7 9 o - o 7 9 + o o 7 15 o o o 7 8 o o o 7 8 o - o 7 12 o - - 7 14 o o o 8 10 o o - 8 12 o o - 8 9 o o o 8 9 + o o 8 15 o o o 8 13 o o o 9 14 - o o 9 13 - o o 9 10 o o - 9 11 o o - 10 12 - - o 10 12 o o o 10 11 o o o 10 11 o - o 11 12 - o o 11 12 o o o 13 15 o o o 13 15 + + o 13 14 o + o 13 14 o o o 14 15 o o o 14 15 + o o " + }, + { + "local_env": "Immm\nC (1a) [B][C][B]\nB (2g) [B]B([C])[B]\nB (2h) [B]B([B])[B]\nEr (2j) B1=B[C]2[Er@@]3([C]([B]1)B=B[B]2)B1B=BB3B=B1", + "composition": "CB4Er2", + "cif_symmetrized": "data_Er2B4C\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.26\n_cell_length_b 6.56\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Er2B4C\n_chemical_formula_sum 'Er4 B8 C2'\n_cell_volume 158.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.5 0.27 1.0\n B B1 4 0.0 0.13 0.5 1.0\n B B2 4 0.0 0.23 0.0 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2B4C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 77.97\n_cell_angle_beta 71.79\n_cell_angle_gamma 71.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2B4C\n_chemical_formula_sum 'Er2 B4 C1'\n_cell_volume 79.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.27 0.23 0.23 1.0\n Er Er1 1 0.73 0.77 0.77 1.0\n B B2 1 0.5 0.37 0.63 1.0\n B B3 1 0.5 0.63 0.37 1.0\n B B4 1 0.0 0.77 0.23 1.0\n B B5 1 0.0 0.23 0.77 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nB 1 2.7 2 19\nB 3 1.8 1 71 2 0\nB 4 1.9 1 68 3 -133\nB 3 1.9 1 68 4 133\nC 1 2.4 6 123 5 -125", + "mbid": "mb-log-kvrh-00884", + "atom_sequences": "Er Er B B B B C", + "atom_sequences_plusplus": "Er Er B B B B C 3.26 5.21 5.21 77 71 71", + "crystal_text_llm": "3.3 5.2 5.2\n77 71 71\nEr\n0.27 0.23 0.23\nEr\n0.73 0.77 0.77\nB\n0.50 0.37 0.63\nB\n0.50 0.63 0.37\nB\n0.00 0.77 0.23\nB\n0.00 0.23 0.77\nC\n0.00 0.00 0.00", + "slices": "Er Er B B B B C 0 6 o o o 0 6 + o o 0 5 o o - 0 5 o o o 0 5 + o - 0 4 o - o 0 4 o o o 0 4 + - o 0 3 o - o 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 2 o o o 1 2 + o o 1 2 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o + + 1 6 + + + 1 4 o o + 1 4 + o o 1 4 + o + 2 5 o o o 2 5 + o o 2 3 o o o 3 4 o o o 3 4 + o o 4 6 o + o 5 6 o o + " + }, + { + "local_env": "P-3m1\nS (1a) O1[Dy]2O[Dy]3S452([Dy]1O3)[Dy]1O[Dy]5O[Dy]4O1\nO (2d) [Dy]O[Dy]1O[Dy]O[Dy]O1\nDy (2d) [O][Dy]([S])([S])([O])([O])[O].[S]", + "composition": "Dy2O2S", + "cif_symmetrized": "data_Dy2SO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Dy2SO2\n_chemical_formula_sum 'Dy2 S1 O2'\n_cell_volume 83.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Dy2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2SO2\n_chemical_formula_sum 'Dy2 S1 O2'\n_cell_volume 83.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.67 0.33 0.72 1.0\n Dy Dy4 1 0.33 0.67 0.28 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.37 1.0\n O O1 1 0.33 0.67 0.63 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nS 2 2.9 1 106\nO 2 2.3 1 38 3 -43\nO 1 2.3 2 38 4 -180", + "mbid": "mb-log-kvrh-00890", + "atom_sequences": "Dy Dy S O O", + "atom_sequences_plusplus": "Dy Dy S O O 3.81 3.81 6.61 90 90 120", + "crystal_text_llm": "3.8 3.8 6.6\n90 90 119\nDy\n0.67 0.33 0.72\nDy\n0.33 0.67 0.28\nS\n0.00 0.00 0.00\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63", + "slices": "Dy Dy S O O 0 4 o o o 0 4 o - o 0 4 + o o 0 3 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 4 - - - 2 4 o - - 2 4 o o - 2 3 - o o 2 3 - - o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) O1[Ti]234[Eu@]56[Ti]781[Eu@@]2([Eu@]357)[Eu@]468\nO (2e) O1[Ti]234[Eu@]56[Eu]781[Eu@@]2([Eu@]357)[Eu@]468\nEu (2e) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O]", + "composition": "Eu2O4Ti", + "cif_symmetrized": "data_Eu2TiO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 12.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu2TiO4\n_chemical_formula_sum 'Eu4 Ti2 O8'\n_cell_volume 190.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.0 0.0 0.36 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.16 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Eu2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.81\n_cell_angle_alpha 106.73\n_cell_angle_beta 106.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2TiO4\n_chemical_formula_sum 'Eu2 Ti1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.36 0.36 0.71 1.0\n Eu Eu1 1 0.64 0.64 0.29 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n O O3 1 0.16 0.16 0.33 1.0\n O O4 1 0.84 0.84 0.67 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Eu\nEu 1 3.8\nTi 2 3.3 1 76\nO 3 2.0 1 0 2 -180\nO 2 2.4 1 47 4 180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 123", + "mbid": "mb-log-kvrh-00891", + "atom_sequences": "Eu Eu Ti O O O O", + "atom_sequences_plusplus": "Eu Eu Ti O O O O 3.92 3.92 6.81 106 106 90", + "crystal_text_llm": "3.9 3.9 6.8\n106 106 90\nEu\n0.36 0.36 0.71\nEu\n0.64 0.64 0.29\nTi\n0.00 0.00 0.00\nO\n0.16 0.16 0.33\nO\n0.84 0.84 0.67\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Eu Eu Ti O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "I4/mcm\nO (2a) [Ti]O[Ti]\nSr (2b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (4h) O1[Ti]2[Sr][Ti]1[Sr]2", + "composition": "O6Sr2Ti2", + "cif_symmetrized": "data_SrTiO3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SrTiO3\n_chemical_formula_sum 'Sr4 Ti4 O12'\n_cell_volume 245.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ti Ti1 4 0.0 0.0 0.0 1.0\n O O2 8 0.23 0.27 0.0 1.0\n O O3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_SrTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.58\n_cell_angle_alpha 119.93\n_cell_angle_beta 119.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiO3\n_chemical_formula_sum 'Sr2 Ti2 O6'\n_cell_volume 122.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Sr Sr9 1 0.25 0.75 0.5 1.0\n Ti Ti6 1 0.5 0.5 0.0 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n O O0 1 0.77 0.27 0.0 1.0\n O O1 1 0.73 0.77 0.0 1.0\n O O2 1 0.27 0.23 0.0 1.0\n O O3 1 0.23 0.73 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nTi 1 3.4 2 55\nTi 2 3.4 1 55 3 90\nO 3 2.0 1 58 4 -124\nO 3 2.0 5 90 2 132\nO 3 2.0 4 5 1 45\nO 3 2.0 2 51 7 120\nO 4 2.0 2 55 1 60\nO 3 2.0 1 55 2 60", + "mbid": "mb-log-kvrh-00900", + "atom_sequences": "Sr Sr Ti Ti O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ti Ti O O O O O O 5.57 5.57 5.58 119 119 90", + "crystal_text_llm": "5.6 5.6 5.6\n119 119 89\nSr\n0.75 0.25 0.50\nSr\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nTi\n0.00 0.00 0.00\nO\n0.77 0.27 0.00\nO\n0.73 0.77 0.00\nO\n0.27 0.23 0.00\nO\n0.23 0.73 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ti Ti O O O O O O 0 6 o o o 0 6 + o + 0 7 o - o 0 7 + o + 0 9 o o o 0 9 o - o 0 5 o o + 0 5 o - o 0 8 o o o 0 8 + o o 0 4 o o o 0 4 o o + 1 7 o o o 1 7 o o + 1 4 - o o 1 4 o + + 1 8 o + o 1 8 o o o 1 5 - o o 1 5 o o + 1 6 o + + 1 6 o o o 1 9 - o o 1 9 o o o 2 8 o o - 2 6 o o o 2 7 o o o 2 4 o o o 2 5 o o o 2 9 o o o 3 9 - - - 3 5 - - o 3 4 - o o 3 7 o - o 3 6 o o o 3 8 o o o " + }, + { + "local_env": "P6/mmm\nEu (1a) [Cu]1234[Al@]56[Al@]73[Cu]389[Al@]%102[Al@]21[Cu]1%115[Eu]5%1243[Cu]34%13[Al@]%14%15[Al@@]61[Cu]1%12%14[Al@]2%11[Al@]31[Al@]14[Al@]8%10[Cu]251[Al@@]79[Al@]%13%152\nCu (2c) [Cu]123[Eu]4567[Al]89%102[Eu]2%11%121[Al]1%1334[Al]34%146[Cu]65[Al]5%1578[Al]789%12[Cu]92[Al]%1113([Cu]%10%13457)[Eu]%146%1589\nAl (3g) [Cu]1234[Al]567[Al]891[Eu]1%102[Eu]2%119[Cu]968[Al]68%124[Cu]4%131[Eu]135[Eu]379[Al]58%131[Al]%10264[Cu]%11%1235", + "composition": "Al3Cu2Eu", + "cif_symmetrized": "data_EuAl3Cu2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural EuAl3Cu2\n_chemical_formula_sum 'Eu1 Al3 Cu2'\n_cell_volume 105.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_EuAl3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAl3Cu2\n_chemical_formula_sum 'Eu1 Al3 Cu2'\n_cell_volume 105.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n Cu Cu5 1 0.0 0.33 0.67 1.0\n", + "zmatrix": "Eu\nAl 1 3.4\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 142\nCu 4 2.6 2 58 1 70\nCu 3 2.6 2 58 1 -70", + "mbid": "mb-log-kvrh-00902", + "atom_sequences": "Eu Al Al Al Cu Cu", + "atom_sequences_plusplus": "Eu Al Al Al Cu Cu 4.12 5.43 5.43 120 90 90", + "crystal_text_llm": "4.1 5.4 5.4\n120 90 90\nEu\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nCu\n0.00 0.67 0.33\nCu\n0.00 0.33 0.67", + "slices": "Eu Al Al Al Cu Cu 0 1 - - - 0 1 - o o 0 1 o - - 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o o 0 5 o - - 0 5 o o - 0 5 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o + 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "C2/m\nGa (1d) [Ga]12[Co]3456[Co]7891[Y]1%105[Y]5%114[Y]4%123[Y]367[Y]678[Co]8%13%142[Y]916[Y]%10%11%13[Co]548[Y]%1237%14\nY (2i) [Ga]12[Co@]34[Co]5[Y]6784[Co@@]41[Y@@]12[Y]3[Co]2371[Co]1798[Y@]5([Y@@]1([Co]64)[Ga]27)[Ga]39\nY (2i) [Ga]12[Y]345[Co]672[Y@@]28[Co]9%101[Y@@]14[Co@@]45[Y@@]53[Co]3[Y]%116%10([Co@]29[Co]%11[Y@@]145)[Co@]783\nCo (2i) [Y@]123[Y@]45[Y]6783[Y]39%102[Y@]21[Co]1%114[Y]456[Co]579[Y]321[Co]8%10%1145\nCo (2i) [Y]12[Y@]34[Co]562[Y@]23[Y]374[Co@@]48[Y]9%101[Ga]4[Co]63%10([Y@@]529)[Ga]78", + "composition": "Co4GaY4", + "cif_symmetrized": "data_Y4GaCo4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.17\n_cell_length_b 4.07\n_cell_length_c 8.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y4GaCo4\n_chemical_formula_sum 'Y8 Ga2 Co8'\n_cell_volume 346.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.11 0.5 0.88 1.0\n Y Y1 4 0.25 0.5 0.34 1.0\n Ga Ga2 2 0.0 0.5 0.5 1.0\n Co Co3 4 0.04 0.0 0.35 1.0\n Co Co4 4 0.09 0.0 0.12 1.0\n", + "cif_p1": "data_Y4GaCo4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 5.48\n_cell_length_c 8.93\n_cell_angle_alpha 108.88\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4GaCo4\n_chemical_formula_sum 'Y4 Ga1 Co4'\n_cell_volume 173.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y5 1 0.25 0.51 0.66 1.0\n Y Y6 1 0.75 0.49 0.34 1.0\n Y Y7 1 0.61 0.22 0.88 1.0\n Y Y8 1 0.39 0.78 0.12 1.0\n Ga Ga4 1 0.5 0.0 0.5 1.0\n Co Co0 1 0.96 0.93 0.65 1.0\n Co Co1 1 0.04 0.07 0.35 1.0\n Co Co2 1 0.91 0.82 0.88 1.0\n Co Co3 1 0.09 0.18 0.12 1.0\n", + "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 103\nY 2 3.5 1 103 3 -180\nGa 1 3.2 3 57 2 37\nCo 2 2.9 1 55 5 -121\nCo 5 2.5 1 58 2 -69\nCo 6 2.3 1 65 3 -34\nCo 7 2.3 2 65 4 34", + "mbid": "mb-log-kvrh-00904", + "atom_sequences": "Y Y Y Y Ga Co Co Co Co", + "atom_sequences_plusplus": "Y Y Y Y Ga Co Co Co Co 4.07 5.48 8.93 108 90 111", + "crystal_text_llm": "4.1 5.5 8.9\n108 90 111\nY\n0.25 0.51 0.66\nY\n0.75 0.49 0.34\nY\n0.61 0.22 0.88\nY\n0.39 0.78 0.12\nGa\n0.50 0.00 0.50\nCo\n0.96 0.93 0.65\nCo\n0.04 0.07 0.35\nCo\n0.91 0.82 0.88\nCo\n0.09 0.18 0.12", + "slices": "Y Y Y Y Ga Co Co Co Co 0 4 - o o 0 4 o o o 0 4 o + o 0 1 - o o 0 1 o o o 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - o o 0 5 - - o 0 5 o o o 0 7 - o o 0 7 o o o 0 6 o o o 1 8 o o o 1 8 + o o 1 6 o o o 1 6 + o o 1 6 + + o 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o o o 2 5 - - o 2 5 o - o 2 8 o o + 2 8 + o + 2 7 - - o 2 7 o o o 2 7 o - o 2 3 o o + 2 3 o - + 2 3 + o + 2 4 o o o 3 8 o + o 3 8 o o o 3 8 + + o 3 7 - o - 3 7 o o - 3 6 o + o 3 6 + + o 3 4 o + o 4 5 - - o 4 5 o - o 4 6 o o o 4 6 + o o 5 7 o o o 5 6 + + o 6 8 o o o 7 8 + + + " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pd@]34[Ga]5[Pd@@]62[Ti@@]27[Pd@@]81[Ga]3[Pd@@]13[Ti@]94[Pd@@]45[Ga]6[Pd]7([Ga]81)([Ti]29)[Ga]34\nPd (2c) [Ti]1[Ti]2[Ga]3[Pd]456([Ga]1[Ti][Ti]35[Ga]24)[Ga]1[Ti]2[Ga]6[Ti]12\nGa (2d) [Pd]12[Ti@]34[Pd]567[Ti@]82[Pd]29%10[Ti@]%111[Pd]13([Ti@]45[Pd]([Ti@@]2%111)[Ti@@]689)[Ga]7%10", + "composition": "Ga2Pd2Ti2", + "cif_symmetrized": "data_TiGaPd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiGaPd\n_chemical_formula_sum 'Ti2 Ga2 Pd2'\n_cell_volume 92.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n Pd Pd2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiGaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPd\n_chemical_formula_sum 'Ti2 Ga2 Pd2'\n_cell_volume 92.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.25 1.0\n Ga Ga3 1 0.33 0.67 0.75 1.0\n Pd Pd4 1 0.67 0.33 0.75 1.0\n Pd Pd5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.7\nGa 1 2.9 2 62\nGa 2 2.9 3 80 1 -129\nPd 4 2.6 3 46 2 90\nPd 3 2.6 4 46 2 90", + "mbid": "mb-log-kvrh-00909", + "atom_sequences": "Ti Ti Ga Ga Pd Pd", + "atom_sequences_plusplus": "Ti Ti Ga Ga Pd Pd 4.45 4.45 5.4 90 90 120", + "crystal_text_llm": "4.5 4.5 5.4\n90 90 120\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.25\nGa\n0.33 0.67 0.75\nPd\n0.67 0.33 0.75\nPd\n0.33 0.67 0.25", + "slices": "Ti Ti Ga Ga Pd Pd 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o - 0 1 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "P6_3mc\nHo (2a) [Ho]12[Cu]3[Sn@]45[Cu]2[Sn@@]26[Cu]1[Sn@@]13[Ho]3752[Cu]254[Sn]4[Cu]867[Ho]6754[Cu]13([Sn]26)[Sn]87\nSn (2b) [Ho]12[Ho@]34[Cu]561[Ho]1[Ho@]75[Cu@@]54[Sn@]46[Cu]623[Ho]2[Ho@]56[Cu]1742\nCu (2b) [Ho]12[Ho]3[Sn]4[Ho@@]56[Sn@@]71[Cu]1835[Sn@]32[Ho]2[Ho]413[Sn@@]82[Ho]67", + "composition": "Cu2Ho2Sn2", + "cif_symmetrized": "data_HoCuSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural HoCuSn\n_chemical_formula_sum 'Ho2 Cu2 Sn2'\n_cell_volume 127.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.81 1.0\n Sn Sn2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_HoCuSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCuSn\n_chemical_formula_sum 'Ho2 Cu2 Sn2'\n_cell_volume 127.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 1.0 1.0\n Ho Ho1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.31 1.0\n Cu Cu3 1 0.33 0.67 0.81 1.0\n Sn Sn4 1 0.67 0.33 0.73 1.0\n Sn Sn5 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nCu 2 2.9 1 117\nCu 1 2.9 2 63 3 60\nSn 4 2.7 3 41 2 97\nSn 3 2.7 2 71 4 -76", + "mbid": "mb-log-kvrh-00913", + "atom_sequences": "Ho Ho Cu Cu Sn Sn", + "atom_sequences_plusplus": "Ho Ho Cu Cu Sn Sn 4.52 4.52 7.22 90 90 120", + "crystal_text_llm": "4.5 4.5 7.2\n90 90 119\nHo\n0.00 0.00 1.00\nHo\n0.00 0.00 0.50\nCu\n0.67 0.33 0.31\nCu\n0.33 0.67 0.81\nSn\n0.67 0.33 0.73\nSn\n0.33 0.67 0.23", + "slices": "Ho Ho Cu Cu Sn Sn 0 4 - - o 0 4 - o o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 2 - - + 0 2 - o + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 2 5 o - o 2 5 o o o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "P1\nAg (1a) Cl[Ag](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Rb].[Ag]\nRb (1a) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "AgCl3Rb", + "cif_symmetrized": "data_RbAgCl3\n_symmetry_space_group_name_H-M Pm\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 6\n_chemical_formula_structural RbAgCl3\n_chemical_formula_sum 'Rb1 Ag1 Cl3'\n_cell_volume 137.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.99 1.0\n Ag Ag1 1 0.5 0.5 0.49 1.0\n Cl Cl2 1 0.49 0.0 0.49 1.0\n Cl Cl3 1 0.5 0.5 0.99 1.0\n Cl Cl4 1 1.0 0.5 0.49 1.0\n", + "cif_p1": "data_RbAgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 90.06\n_cell_angle_beta 89.98\n_cell_angle_gamma 90.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgCl3\n_chemical_formula_sum 'Rb1 Ag1 Cl3'\n_cell_volume 137.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 1.0 0.0 0.99 1.0\n Ag Ag1 1 0.5 0.5 0.49 1.0\n Cl Cl2 1 1.0 0.49 0.49 1.0\n Cl Cl3 1 0.5 0.5 0.99 1.0\n Cl Cl4 1 0.5 1.0 0.49 1.0\n", + "zmatrix": "Rb\nAg 1 4.5\nCl 2 2.6 1 55\nCl 2 2.6 3 90 1 45\nCl 2 2.6 4 89 3 -90", + "mbid": "mb-log-kvrh-00914", + "atom_sequences": "Rb Ag Cl Cl Cl", + "atom_sequences_plusplus": "Rb Ag Cl Cl Cl 5.17 5.17 5.17 90 89 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 89 90\nRb\n1.00 0.00 0.99\nAg\n0.50 0.50 0.49\nCl\n1.00 0.49 0.49\nCl\n0.50 0.50 0.99\nCl\n0.50 1.00 0.49", + "slices": "Rb Ag Cl Cl Cl 0 4 o - o 0 4 o - + 0 4 + - o 0 4 + - + 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 o - o 0 2 o - + 1 2 - o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Cmcm\nCo (2c) [Er][Si]123[Er@]45[Er]673[Er@]31[Si][Co]2([Si]4)([Si]56)[Si]73\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Er]2)([Er]3)[Si]7)([Er]5)[Er]6\nEr (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Er@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Er])([Er])([Er])[Si][Er][Co]1", + "composition": "Co2Er2Si4", + "cif_symmetrized": "data_ErCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.99\n_cell_length_b 16.22\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ErCoSi2\n_chemical_formula_sum 'Er4 Co4 Si8'\n_cell_volume 256.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_ErCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.99\n_cell_length_c 8.35\n_cell_angle_alpha 103.81\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErCoSi2\n_chemical_formula_sum 'Er2 Co2 Si4'\n_cell_volume 128.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er6 1 0.25 0.89 0.79 1.0\n Er Er7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.92 1.0\n Si Si3 1 0.25 0.54 0.08 1.0\n", + "zmatrix": "Er\nEr 1 5.4\nCo 1 3.0 2 36\nCo 2 3.0 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 68 5 -139\nSi 4 2.2 2 68 6 139", + "mbid": "mb-log-kvrh-00916", + "atom_sequences": "Er Er Co Co Si Si Si Si", + "atom_sequences_plusplus": "Er Er Co Co Si Si Si Si 3.97 3.99 8.35 103 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n103 90 90\nEr\n0.25 0.89 0.79\nEr\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.92\nSi\n0.25 0.54 0.08", + "slices": "Er Er Co Co Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o - - 1 6 o o - 1 5 o - o 1 5 o o o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 2 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 4 o o o 3 4 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P4/mmm\nY (1a) [Ga][Y]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Y]234[Y]561([Ga]2)[Ga][Y]127([Ga]5)[Ga]6[Y]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (4i) [Ga]1[Y]23[Ga][Y]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", + "composition": "CoGa5Y", + "cif_symmetrized": "data_YGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural YGa5Co\n_chemical_formula_sum 'Y1 Ga5 Co1'\n_cell_volume 122.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGa5Co\n_chemical_formula_sum 'Y1 Ga5 Co1'\n_cell_volume 122.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Y\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", + "mbid": "mb-log-kvrh-00920", + "atom_sequences": "Y Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Y Ga Ga Ga Ga Ga Co 4.24 4.24 6.83 90 90 90", + "crystal_text_llm": "4.2 4.2 6.8\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Y Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "P4/mmm\nPt (1a) [Pt]1[Pt]2[Pt@@]34[Pt]1[Sn@]15[Pt@]67[Sn@@]82[Pt@@]26[Sn@]64[Pt]4918[Sn@]13[Pt]574[Pt]2691\nSi (1b) [Pt]12[Pt]3[Pt@@]45[Pt@]62[Pt@@]27[Pt@]81[Pt@@]13[Si]4628[Pt@@]571\nSn (1c) [Pt@@]123[Pt@]45[Pt]673[Pt@@]38[Pt]9%102[Pt@@]21[Pt@@]14[Pt]4%115[Sn@]6%10[Pt]521[Pt@]39[Pt@]%115[Pt@@]784\nPt (4i) [Pt]1[Si@]23[Pt@@]45[Pt]6783[Si@@]31[Pt@]17[Sn@]79[Pt@@]26[Pt@]47[Sn@@]25[Pt@]83[Pt@@]192", + "composition": "Pt5SiSn", + "cif_symmetrized": "data_SiSnPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SiSnPt5\n_chemical_formula_sum 'Si1 Sn1 Pt5'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.5 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Pt Pt2 4 0.0 0.5 0.3 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SiSnPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnPt5\n_chemical_formula_sum 'Si1 Sn1 Pt5'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.5 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.0 0.5 0.3 1.0\n Pt Pt3 1 0.0 0.5 0.7 1.0\n Pt Pt4 1 0.5 0.0 0.3 1.0\n Pt Pt5 1 0.5 0.0 0.7 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSn 1 4.5\nPt 1 2.5 2 35\nPt 1 2.5 3 72 2 130\nPt 1 2.5 3 70 2 10\nPt 1 2.5 4 70 5 61\nPt 2 2.8 3 61 5 72", + "mbid": "mb-log-kvrh-00928", + "atom_sequences": "Si Sn Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Sn Pt Pt Pt Pt Pt 4.01 4.01 7.1 90 90 90", + "crystal_text_llm": "4.0 4.0 7.1\n90 90 90\nSi\n0.00 0.00 0.50\nSn\n0.50 0.50 0.00\nPt\n0.00 0.50 0.30\nPt\n0.00 0.50 0.70\nPt\n0.50 0.00 0.30\nPt\n0.50 0.00 0.70\nPt\n0.00 0.00 0.00", + "slices": "Si Sn Pt Pt Pt Pt Pt 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o o o 0 2 o - o 0 2 o o o 0 3 o - o 0 3 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 3 o o - 1 3 + o - 1 2 o o o 1 2 + o o 1 5 o o - 1 5 o + - 1 4 o o o 1 4 o + o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "P4/mmm\nTb (1a) [Ga][Tb]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Tb]2345[Tb]671([Ga]2)[Ga][Tb]127([Ga]5[Tb]([Ga]3)([Ga]4)([Ga]1)[Ga]2)[Ga]6\nGa (4i) [Ga]1[Tb]23[Ga][Tb]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", + "composition": "CoGa5Tb", + "cif_symmetrized": "data_TbGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TbGa5Co\n_chemical_formula_sum 'Tb1 Ga5 Co1'\n_cell_volume 121.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TbGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa5Co\n_chemical_formula_sum 'Tb1 Ga5 Co1'\n_cell_volume 121.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", + "mbid": "mb-log-kvrh-00932", + "atom_sequences": "Tb Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Tb Ga Ga Ga Ga Ga Co 4.21 4.21 6.82 90 90 90", + "crystal_text_llm": "4.2 4.2 6.8\n90 90 90\nTb\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Tb Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "Pm-3m\nNp (1a) [Sn][Np]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Np]234[Sn][Np]561[Sn]14[Np]4([Sn]2)([Sn]3)[Sn][Np]1([Sn]5)([Sn]6)[Sn]4", + "composition": "NpSn3", + "cif_symmetrized": "data_NpSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NpSn3\n_chemical_formula_sum 'Np1 Sn3'\n_cell_volume 101.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NpSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSn3\n_chemical_formula_sum 'Np1 Sn3'\n_cell_volume 101.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Np\nSn 1 3.3\nSn 1 3.3 2 60\nSn 2 3.3 3 60 1 71", + "mbid": "mb-log-kvrh-00945", + "atom_sequences": "Np Sn Sn Sn", + "atom_sequences_plusplus": "Np Sn Sn Sn 4.66 4.66 4.66 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nNp\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", + "slices": "Np Sn Sn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P4_2/nmc\nCr (2a) [N][Cr]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][N]([Cr])([Li])[Li].[Li][Li].[Li]", + "composition": "Cr2Li12N8", + "cif_symmetrized": "data_Li6CrN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6CrN4\n_chemical_formula_sum 'Li12 Cr2 N8'\n_cell_volume 205.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.22 0.22 0.5 1.0\n Li Li1 4 0.0 0.5 0.1 1.0\n Cr Cr2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.23 0.81 1.0\n", + "cif_p1": "data_Li6CrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6CrN4\n_chemical_formula_sum 'Li12 Cr2 N8'\n_cell_volume 205.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.6 1.0\n Li Li1 1 0.5 0.0 0.9 1.0\n Li Li2 1 0.5 0.0 0.4 1.0\n Li Li3 1 0.0 0.5 0.1 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.78 0.22 0.5 1.0\n Li Li9 1 0.22 0.78 0.5 1.0\n Li Li10 1 0.28 0.72 0.0 1.0\n Li Li11 1 0.72 0.28 0.0 1.0\n Cr Cr12 1 0.5 0.5 0.5 1.0\n Cr Cr13 1 0.0 0.0 0.0 1.0\n N N14 1 0.27 0.5 0.31 1.0\n N N15 1 0.73 0.5 0.31 1.0\n N N16 1 0.77 0.0 0.19 1.0\n N N17 1 0.23 0.0 0.19 1.0\n N N18 1 0.5 0.27 0.69 1.0\n N N19 1 0.5 0.73 0.69 1.0\n N N20 1 0.0 0.77 0.81 1.0\n N N21 1 0.0 0.23 0.81 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 2 2.4 1 73\nLi 1 2.4 3 78 2 180\nLi 1 2.4 3 8 2 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 57 5 119\nLi 4 2.4 5 54 3 0\nLi 3 2.4 2 78 5 106\nLi 1 2.4 4 78 5 106\nLi 4 2.4 10 54 7 -26\nLi 9 2.5 7 42 8 53\nCr 5 2.6 6 0 9 90\nCr 8 2.6 5 76 4 -86\nN 13 1.8 4 1 11 -45\nN 13 1.8 7 38 12 51\nN 3 2.0 9 56 12 54\nN 14 1.8 3 1 5 -45\nN 13 1.8 2 1 9 -117\nN 13 1.8 6 53 10 -41\nN 1 2.0 10 56 20 96\nN 1 2.0 5 56 19 -96", + "mbid": "mb-log-kvrh-00962", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N 6.49 6.49 4.89 90 90 90", + "crystal_text_llm": "6.5 6.5 4.9\n90 90 90\nLi\n0.00 0.50 0.60\nLi\n0.50 0.00 0.90\nLi\n0.50 0.00 0.40\nLi\n0.00 0.50 0.10\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.78 0.22 0.50\nLi\n0.22 0.78 0.50\nLi\n0.28 0.72 0.00\nLi\n0.72 0.28 0.00\nCr\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.27 0.50 0.31\nN\n0.73 0.50 0.31\nN\n0.77 0.00 0.19\nN\n0.23 0.00 0.19\nN\n0.50 0.27 0.69\nN\n0.50 0.73 0.69\nN\n0.00 0.77 0.81\nN\n0.00 0.23 0.81", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N 0 8 - o o 0 15 - o o 0 5 - o o 0 4 o o o 0 21 o o o 0 14 o o o 0 9 o o o 0 3 o o o 0 3 o o + 0 20 o o o 1 10 o - + 1 17 o o + 1 7 o o + 1 19 o - o 1 6 o - + 1 18 o o o 1 2 o o o 1 2 o o + 1 16 o o + 1 11 o o + 2 9 o - o 2 17 o o o 2 4 o o o 2 19 o - o 2 5 o - o 2 16 o o o 2 18 o o o 2 8 o o o 3 11 - o o 3 6 - o o 3 15 - o o 3 7 o o o 3 21 o o - 3 10 o o o 3 20 o o - 3 14 o o o 4 21 o o o 4 17 o o o 4 14 o o o 4 7 o o o 4 7 o o + 4 18 o o o 5 15 o o o 5 6 o o o 5 6 o o + 5 19 o o o 5 16 o + o 5 20 + o o 6 19 o o - 6 15 o o o 6 20 + o - 6 16 o + o 7 21 o o - 7 17 o o o 7 14 o o o 7 18 o o - 8 16 o o o 8 15 o o o 8 11 o o o 8 11 o o + 8 18 o o o 8 21 + o o 9 20 o o o 9 14 o o o 9 10 o o o 9 10 o o + 9 19 o o o 9 17 o + o 10 14 o o o 10 20 o o - 10 17 o + o 10 19 o o - 11 18 o o - 11 21 + o - 11 16 o o o 11 15 o o o 12 14 o o o 12 18 o o o 12 15 o o o 12 19 o o o 13 16 - o o 13 20 o - - 13 21 o o - 13 17 o o o " + }, + { + "local_env": "Imma\nGa (2b) [O][Ga]([O])[O].[O].[O].[O]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nGa (2e) [O][Ga]([O])[O].[O]\nO (4h) [Ga]O[Ga].[Fe][Fe]\nO (4i) [Ga]O[Ga].[Fe].[Ga]", + "composition": "Fe2Ga4O8", + "cif_symmetrized": "data_Ga2FeO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.91\n_cell_length_b 6.09\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural Ga2FeO4\n_chemical_formula_sum 'Ga8 Fe4 O16'\n_cell_volume 305.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.0 0.5 1.0\n Ga Ga1 4 0.0 0.25 0.86 1.0\n Fe Fe2 4 0.25 0.25 0.25 1.0\n O O3 8 0.0 0.0 0.26 1.0\n O O4 8 0.24 0.75 0.5 1.0\n", + "cif_p1": "data_Ga2FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 5.91\n_cell_angle_alpha 60.55\n_cell_angle_beta 60.55\n_cell_angle_gamma 60.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2FeO4\n_chemical_formula_sum 'Ga4 Fe2 O8'\n_cell_volume 152.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.01 0.01 0.99 1.0\n Ga Ga1 1 0.24 0.24 0.26 1.0\n Ga Ga2 1 0.12 0.62 0.62 1.0\n Ga Ga3 1 0.62 0.12 0.62 1.0\n Fe Fe4 1 0.62 0.62 0.12 1.0\n Fe Fe5 1 0.62 0.62 0.62 1.0\n O O6 1 0.37 0.37 0.39 1.0\n O O7 1 0.36 0.86 0.39 1.0\n O O8 1 0.37 0.37 0.86 1.0\n O O9 1 0.86 0.36 0.39 1.0\n O O10 1 0.39 0.89 0.86 1.0\n O O11 1 0.88 0.88 0.39 1.0\n O O12 1 0.89 0.39 0.86 1.0\n O O13 1 0.88 0.88 0.86 1.0\n", + "zmatrix": "Ga\nGa 1 3.5\nGa 1 3.5 2 60\nGa 3 3.0 1 64 2 -74\nFe 4 3.0 3 60 2 77\nFe 5 3.0 4 61 3 71\nO 2 1.9 3 29 4 -31\nO 3 2.0 6 45 5 -55\nO 3 2.1 4 42 6 -56\nO 4 2.0 5 45 6 -55\nO 6 2.1 8 89 9 -95\nO 6 2.1 11 85 10 -90\nO 6 2.1 12 85 10 88\nO 12 2.8 13 61 11 70", + "mbid": "mb-log-kvrh-00963", + "atom_sequences": "Ga Ga Ga Ga Fe Fe O O O O O O O O", + "atom_sequences_plusplus": "Ga Ga Ga Ga Fe Fe O O O O O O O O 6.01 6.01 5.91 60 60 60", + "crystal_text_llm": "6.0 6.0 5.9\n60 60 60\nGa\n0.01 0.01 0.99\nGa\n0.24 0.24 0.26\nGa\n0.12 0.62 0.62\nGa\n0.62 0.12 0.62\nFe\n0.62 0.62 0.12\nFe\n0.62 0.62 0.62\nO\n0.37 0.37 0.39\nO\n0.36 0.86 0.39\nO\n0.37 0.37 0.86\nO\n0.86 0.36 0.39\nO\n0.39 0.89 0.86\nO\n0.88 0.88 0.39\nO\n0.89 0.39 0.86\nO\n0.88 0.88 0.86", + "slices": "Ga Ga Ga Ga Fe Fe O O O O O O O O 0 13 - - o 0 11 - - + 0 12 - o o 0 10 o - o 1 9 - o o 1 7 o - o 1 8 o o - 1 6 o o o 2 12 - o o 2 11 - o o 2 13 - o o 2 6 o o o 2 8 o o o 2 7 o o o 3 10 o - o 3 6 o o o 3 8 o o o 3 11 o - o 3 13 o - o 3 9 o o o 4 6 o o o 4 10 o o - 4 7 o o o 4 12 o o - 4 9 o o o 4 13 o o - 5 8 o o o 5 7 o o o 5 10 o o o 5 9 o o o 5 12 o o o 5 11 o o o " + }, + { + "local_env": "P-6m2\nTb (1a) P1=[Pt]P=[Pt]2P([Pt]1)[Tb]1342P2[Pt]4P1[Pt]3P=[Pt]2\nPt (1d) [Tb]1234P567[Tb]89%103[Tb]3%11%122P2%131[Tb]1%1445[Pt]6832P2%10%12[Tb]791[Tb]%11%13%142\nP (1f) [Tb]1234[Tb]567[Pt]81[Tb]19%104[Pt]4%113[Tb]325[Pt]256[Tb]6781[Tb]9432P%10%1156", + "composition": "PPtTb", + "cif_symmetrized": "data_TbPPt\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TbPPt\n_chemical_formula_sum 'Tb1 P1 Pt1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n P P1 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbPPt\n_chemical_formula_sum 'Tb1 P1 Pt1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.0 0.0 0.0 1.0\n P P0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Tb\nP 1 3.1\nPt 2 2.4 1 67", + "mbid": "mb-log-kvrh-00969", + "atom_sequences": "Tb P Pt", + "atom_sequences_plusplus": "Tb P Pt 4.14 4.14 3.9 90 90 120", + "crystal_text_llm": "4.1 4.1 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nP\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", + "slices": "Tb P Pt 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Pna2_1\nN (4a) [Li][N]([V])([V])[Li]\nN (4a) [Li][N]([V])([V])[Li]\nLi (4a) [Li][N].[N].[N].[N]\nV (4a) [N][V]([N])([N])[N]", + "composition": "Li4N8V4", + "cif_symmetrized": "data_LiVN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.47\n_cell_length_b 6.65\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiVN2\n_chemical_formula_sum 'Li4 V4 N8'\n_cell_volume 184.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.08 0.62 0.99 1.0\n V V1 4 0.07 0.13 0.0 1.0\n N N2 4 0.05 0.1 0.36 1.0\n N N3 4 0.11 0.65 0.42 1.0\n", + "cif_p1": "data_LiVN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 6.65\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVN2\n_chemical_formula_sum 'Li4 V4 N8'\n_cell_volume 184.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.58 0.88 0.99 1.0\n Li Li1 1 0.42 0.12 0.49 1.0\n Li Li2 1 0.92 0.38 0.49 1.0\n Li Li3 1 0.08 0.62 0.99 1.0\n V V4 1 0.57 0.37 0.0 1.0\n V V5 1 0.43 0.63 0.5 1.0\n V V6 1 0.93 0.87 0.5 1.0\n V V7 1 0.07 0.13 0.0 1.0\n N N8 1 0.55 0.4 0.36 1.0\n N N9 1 0.45 0.6 0.86 1.0\n N N10 1 0.95 0.9 0.86 1.0\n N N11 1 0.05 0.1 0.36 1.0\n N N12 1 0.61 0.85 0.42 1.0\n N N13 1 0.39 0.15 0.92 1.0\n N N14 1 0.89 0.35 0.92 1.0\n N N15 1 0.11 0.65 0.42 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nLi 2 3.2 1 53\nLi 1 3.2 2 53 3 -180\nV 3 3.1 2 59 4 -102\nV 4 3.1 1 59 5 -8\nV 1 3.1 6 62 3 55\nV 2 3.1 5 62 6 111\nN 5 1.8 6 30 2 -31\nN 6 1.8 1 41 4 -46\nN 7 1.8 1 41 10 -127\nN 8 1.8 2 41 9 -127\nN 6 1.8 7 29 10 128\nN 2 2.2 10 54 9 161\nN 3 2.2 10 58 14 -64\nN 6 1.8 4 67 10 179", + "mbid": "mb-log-kvrh-00972", + "atom_sequences": "Li Li Li Li V V V V N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li V V V V N N N N N N N N 5.47 6.65 5.08 90 90 90", + "crystal_text_llm": "5.5 6.7 5.1\n90 90 90\nLi\n0.58 0.88 0.99\nLi\n0.42 0.12 0.49\nLi\n0.92 0.38 0.49\nLi\n0.08 0.62 0.99\nV\n0.57 0.37 0.00\nV\n0.43 0.63 0.50\nV\n0.93 0.87 0.50\nV\n0.07 0.13 0.00\nN\n0.55 0.40 0.36\nN\n0.45 0.60 0.86\nN\n0.95 0.90 0.86\nN\n0.05 0.10 0.36\nN\n0.61 0.85 0.42\nN\n0.39 0.15 0.92\nN\n0.89 0.35 0.92\nN\n0.11 0.65 0.42", + "slices": "Li Li Li Li V V V V N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o + 0 10 o o o 1 11 o o o 1 13 o o o 1 12 o - o 1 8 o o o 2 14 o o o 2 8 o o o 2 11 + o o 2 15 + o o 3 14 - o o 3 10 - o o 3 9 o o o 3 15 o o + 4 13 o o - 4 9 o o - 4 8 o o o 4 14 o o - 5 15 o o o 5 8 o o o 5 9 o o o 5 12 o o o 6 12 o o o 6 15 + o o 6 11 + + o 6 10 o o o 7 10 - - - 7 11 o o o 7 14 - o - 7 13 o o - " + }, + { + "local_env": "Pm-3m\nMn (1a) [Rh]12345[Rh]6789[Mn@]%101[Rh]1%11%124[Mn@]43[Rh]3%13%14%15[Mn@@]26[Rh]26%16%13[Mn]%13%175713[Rh]19%10%11[Mn@]82[Rh]26%17[Mn@]%121[Rh]4%14%13[Mn@]%15%162\nRh (1b) [Rh]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Rh]35[Mn]45%17%187[Rh]69[Mn]67%125[Rh]%11%13[Mn]59%11%156[Rh]8%1014[Mn]%163%179([Rh]%1425)[Rh]%187%11", + "composition": "MnRh", + "cif_symmetrized": "data_MnRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnRh\n_chemical_formula_sum 'Mn1 Rh1'\n_cell_volume 28.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRh\n_chemical_formula_sum 'Mn1 Rh1'\n_cell_volume 28.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nRh 1 2.6", + "mbid": "mb-log-kvrh-00975", + "atom_sequences": "Mn Rh", + "atom_sequences_plusplus": "Mn Rh 3.05 3.05 3.05 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nMn\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Mn Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ca][N]1([Ca])[Ca][Ca][Ca][Ga]1\nCa (6h) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6Ga2N6", + "cif_symmetrized": "data_Ca3GaN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.21\n_cell_length_b 7.21\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ca3GaN3\n_chemical_formula_sum 'Ca6 Ga2 N6'\n_cell_volume 228.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.07 0.35 0.75 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n N N2 6 0.08 0.39 0.25 1.0\n", + "cif_p1": "data_Ca3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.21\n_cell_length_b 7.21\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3GaN3\n_chemical_formula_sum 'Ca6 Ga2 N6'\n_cell_volume 228.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.65 0.25 1.0\n Ca Ca1 1 0.72 0.07 0.25 1.0\n Ca Ca2 1 0.35 0.28 0.25 1.0\n Ca Ca3 1 0.07 0.35 0.75 1.0\n Ca Ca4 1 0.28 0.93 0.75 1.0\n Ca Ca5 1 0.65 0.72 0.75 1.0\n Ga Ga6 1 0.67 0.33 0.75 1.0\n Ga Ga7 1 0.33 0.67 0.25 1.0\n N N8 1 0.92 0.61 0.75 1.0\n N N9 1 0.69 0.08 0.75 1.0\n N N10 1 0.39 0.31 0.75 1.0\n N N11 1 0.08 0.39 0.25 1.0\n N N12 1 0.31 0.92 0.25 1.0\n N N13 1 0.61 0.69 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.7\nCa 1 3.7 2 60\nCa 3 3.4 1 116 2 125\nCa 4 3.7 3 103 1 47\nCa 1 3.4 4 33 5 46\nGa 6 2.8 1 63 2 20\nGa 3 2.8 4 63 5 -20\nN 7 1.9 6 57 1 56\nN 7 1.9 2 50 9 -116\nN 7 1.9 4 7 3 -82\nN 8 1.9 3 57 4 -56\nN 8 1.9 5 50 12 116\nN 8 1.9 1 7 6 82", + "mbid": "mb-log-kvrh-00976", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N 7.21 7.21 5.09 90 90 120", + "crystal_text_llm": "7.2 7.2 5.1\n90 90 120\nCa\n0.93 0.65 0.25\nCa\n0.72 0.07 0.25\nCa\n0.35 0.28 0.25\nCa\n0.07 0.35 0.75\nCa\n0.28 0.93 0.75\nCa\n0.65 0.72 0.75\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25\nN\n0.92 0.61 0.75\nN\n0.69 0.08 0.75\nN\n0.39 0.31 0.75\nN\n0.08 0.39 0.25\nN\n0.31 0.92 0.25\nN\n0.61 0.69 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 0 7 + o o 1 12 o - o 1 7 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 7 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 6 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 4 6 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 5 6 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "I-42m\nAs (1a) [O][As]([O])[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O].[O].[O]\nAg (2d) [O][Ag]([O])([O])[O]\nO (4i) [As]O[Ag].[Ag]", + "composition": "Ag2AsKO4", + "cif_symmetrized": "data_KAg2AsO4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural KAg2AsO4\n_chemical_formula_sum 'K2 Ag4 As2 O8'\n_cell_volume 260.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.5 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n As As2 2 0.0 0.0 0.0 1.0\n O O3 8 0.17 0.17 0.86 1.0\n", + "cif_p1": "data_KAg2AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 99.37\n_cell_angle_beta 114.75\n_cell_angle_gamma 114.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAg2AsO4\n_chemical_formula_sum 'K1 Ag2 As1 O4'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.5 0.5 1.0\n Ag Ag6 1 0.5 0.75 0.25 1.0\n Ag Ag7 1 0.5 0.25 0.75 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.69 0.03 1.0\n O O1 1 0.66 0.97 0.97 1.0\n O O2 1 0.34 0.31 0.31 1.0\n O O3 1 0.0 0.03 0.69 1.0\n", + "zmatrix": "K\nAg 1 3.5\nAg 1 3.5 2 75\nAs 3 3.5 2 53 1 81\nO 2 2.4 1 57 4 95\nO 1 3.0 2 66 3 70\nO 4 1.7 3 38 2 9\nO 3 2.4 1 57 7 -125", + "mbid": "mb-log-kvrh-01000", + "atom_sequences": "K Ag Ag As O O O O", + "atom_sequences_plusplus": "K Ag Ag As O O O O 5.57 5.57 5.57 99 114 114", + "crystal_text_llm": "5.6 5.6 5.6\n99 114 114\nK\n0.00 0.50 0.50\nAg\n0.50 0.75 0.25\nAg\n0.50 0.25 0.75\nAs\n0.00 0.00 0.00\nO\n0.00 0.69 0.03\nO\n0.66 0.97 0.97\nO\n0.34 0.31 0.31\nO\n0.00 0.03 0.69", + "slices": "K Ag Ag As O O O O 0 2 - o - 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - - - 0 5 o o o 0 6 - o o 0 6 o o o 0 1 - - o 0 1 - o o 0 1 o o o 0 1 o o + 0 4 o o o 0 4 o o + 0 3 o + + 0 3 o o o 0 7 o + o 0 7 o o o 1 4 o o o 1 6 o o o 1 5 o o - 1 7 + + o 2 7 o o o 2 6 o o o 2 5 o - o 2 4 + o + 3 5 - - - 3 7 o o - 3 4 o - o 3 6 o o o " + }, + { + "local_env": "P3_121\nLi (3a) [Li]F.[F].[F].[F]\nB (3b) F[B](F)(F)F\nF (6c) [B]F.[Li]\nF (6c) [B]F.[Li]", + "composition": "B3F12Li3", + "cif_symmetrized": "data_LiBF4\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 242.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.46 0.67 1.0\n B B1 3 0.0 0.46 0.17 1.0\n F F2 6 0.1 0.68 0.26 1.0\n F F3 6 0.17 0.75 0.79 1.0\n", + "cif_p1": "data_LiBF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 242.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.46 0.67 1.0\n Li Li1 1 0.46 0.0 0.33 1.0\n Li Li2 1 0.54 0.54 0.0 1.0\n B B3 1 0.54 0.54 0.5 1.0\n B B4 1 0.0 0.46 0.17 1.0\n B B5 1 0.46 0.0 0.83 1.0\n F F6 1 0.57 0.9 0.93 1.0\n F F7 1 0.1 0.68 0.26 1.0\n F F8 1 0.32 0.43 0.6 1.0\n F F9 1 0.68 0.1 0.74 1.0\n F F10 1 0.43 0.32 0.4 1.0\n F F11 1 0.9 0.57 0.07 1.0\n F F12 1 0.25 0.42 0.13 1.0\n F F13 1 0.58 0.83 0.46 1.0\n F F14 1 0.17 0.75 0.79 1.0\n F F15 1 0.83 0.58 0.54 1.0\n F F16 1 0.75 0.17 0.21 1.0\n F F17 1 0.42 0.25 0.87 1.0\n", + "zmatrix": "Li\nLi 1 5.5\nLi 2 4.5 1 104\nB 1 3.1 2 29 3 -70\nB 3 3.1 2 68 4 -57\nB 1 4.4 4 71 2 79\nF 1 3.9 6 63 4 -103\nF 5 1.4 4 48 3 -119\nF 4 1.4 1 22 6 12\nF 6 1.4 9 65 4 -2\nF 4 1.4 2 22 9 -89\nF 3 1.9 2 60 11 101\nF 5 1.4 3 23 8 -85\nF 4 1.4 11 109 9 -120\nF 1 1.9 7 24 9 -149\nF 4 1.4 14 109 9 -120\nF 2 1.9 12 24 11 -149\nF 6 1.4 10 110 7 8", + "mbid": "mb-log-kvrh-01002", + "atom_sequences": "Li Li Li B B B F F F F F F F F F F F F", + "atom_sequences_plusplus": "Li Li Li B B B F F F F F F F F F F F F 4.99 4.99 11.23 90 90 120", + "crystal_text_llm": "5.0 5.0 11.2\n90 90 119\nLi\n0.00 0.46 0.67\nLi\n0.46 0.00 0.33\nLi\n0.54 0.54 0.00\nB\n0.54 0.54 0.50\nB\n0.00 0.46 0.17\nB\n0.46 0.00 0.83\nF\n0.57 0.90 0.93\nF\n0.10 0.68 0.26\nF\n0.32 0.43 0.60\nF\n0.68 0.10 0.74\nF\n0.43 0.32 0.40\nF\n0.90 0.57 0.07\nF\n0.25 0.42 0.13\nF\n0.58 0.83 0.46\nF\n0.17 0.75 0.79\nF\n0.83 0.58 0.54\nF\n0.75 0.17 0.21\nF\n0.42 0.25 0.87", + "slices": "Li Li Li B B B F F F F F F F F F F F F 0 9 - o o 0 15 - o o 0 8 o o o 0 14 o o o 1 7 o - o 1 10 o o o 1 13 o - o 1 16 o o o 2 12 o o o 2 6 o o - 2 17 o o - 2 11 o o o 3 10 o o o 3 8 o o o 3 13 o o o 3 15 o o o 4 16 - o o 4 11 - o o 4 7 o o o 4 12 o o o 5 14 o - o 5 17 o o o 5 6 o - o 5 9 o o o " + }, + { + "local_env": "P4/mmm\nAl (2a) [Mn@]123[Al@]45[Mn]673[Al]389%10[Mn]%11%122[Al@@]21[Mn]143[Mn]358[Al@@]47[Mn]6%10%12[Al@]5%11[Mn]921[Mn@@]345\nMn (2d) [Al]1234[Al]567[Mn]83[Al]39%10[Mn]%112[Al]2%121[Al]1%135[Mn]56[Al]689[Al]895[Mn]21[Al]3%118[Mn]47%10%12%1369", + "composition": "Al2Mn2", + "cif_symmetrized": "data_MnAl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MnAl\n_chemical_formula_sum 'Mn1 Al1'\n_cell_volume 26.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MnAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAl\n_chemical_formula_sum 'Mn2 Al2'\n_cell_volume 53.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.5 0.0 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nAl 2 2.6 1 58\nAl 1 2.6 2 58 3 -76", + "mbid": "mb-log-kvrh-01013", + "atom_sequences": "Mn Mn Al Al", + "atom_sequences_plusplus": "Mn Mn Al Al 3.5 3.89 3.89 90 90 90", + "crystal_text_llm": "3.5 3.9 3.9\n90 90 90\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50", + "slices": "Al Mn 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P2_13\nH (12b) [NH]\nN (4a) N", + "composition": "H12N4", + "cif_symmetrized": "data_H3N\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural H3N\n_chemical_formula_sum 'H12 N4'\n_cell_volume 133.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 12 0.1 0.36 0.27 1.0\n N N1 4 0.2 0.2 0.2 1.0\n", + "cif_p1": "data_H3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3N\n_chemical_formula_sum 'H12 N4'\n_cell_volume 133.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.14 0.73 0.6 1.0\n H H1 1 0.64 0.77 0.4 1.0\n H H2 1 0.86 0.23 0.9 1.0\n H H3 1 0.77 0.4 0.64 1.0\n H H4 1 0.36 0.27 0.1 1.0\n H H5 1 0.1 0.36 0.27 1.0\n H H6 1 0.27 0.1 0.36 1.0\n H H7 1 0.23 0.9 0.86 1.0\n H H8 1 0.6 0.14 0.73 1.0\n H H9 1 0.73 0.6 0.14 1.0\n H H10 1 0.4 0.64 0.77 1.0\n H H11 1 0.9 0.86 0.23 1.0\n N N12 1 0.8 0.7 0.3 1.0\n N N13 1 0.7 0.3 0.8 1.0\n N N14 1 0.3 0.8 0.7 1.0\n N N15 1 0.2 0.2 0.2 1.0\n", + "zmatrix": "H\nH 1 2.8\nH 2 3.9 1 88\nH 3 1.7 2 14 1 103\nH 2 3.3 4 75 1 -73\nH 5 1.7 1 37 2 -173\nH 5 1.7 6 60 4 65\nH 1 1.7 2 90 4 86\nH 4 1.7 3 60 7 4\nH 2 1.7 5 49 4 97\nH 1 1.7 8 60 2 53\nH 2 1.7 10 60 4 111\nN 10 1.0 2 36 12 38\nN 9 1.0 4 36 3 38\nN 1 1.0 8 36 11 -38\nN 5 1.0 6 36 7 38", + "mbid": "mb-log-kvrh-01027", + "atom_sequences": "H H H H H H H H H H H H N N N N", + "atom_sequences_plusplus": "H H H H H H H H H H H H N N N N 5.12 5.12 5.12 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nH\n0.14 0.73 0.60\nH\n0.64 0.77 0.40\nH\n0.86 0.23 0.90\nH\n0.77 0.40 0.64\nH\n0.36 0.27 0.10\nH\n0.10 0.36 0.27\nH\n0.27 0.10 0.36\nH\n0.23 0.90 0.86\nH\n0.60 0.14 0.73\nH\n0.73 0.60 0.14\nH\n0.40 0.64 0.77\nH\n0.90 0.86 0.23\nN\n0.80 0.70 0.30\nN\n0.70 0.30 0.80\nN\n0.30 0.80 0.70\nN\n0.20 0.20 0.20", + "slices": "H H H H H H H H H H H H N N N N 0 14 o o o 1 12 o o o 2 13 o o o 3 13 o o o 4 15 o o o 5 15 o o o 6 15 o o o 7 14 o o o 8 13 o o o 9 12 o o o 10 14 o o o 11 12 o o o " + }, + { + "local_env": "P-4c2\nRu (2b) [Sn][Ru]([Sn])([Sn])([Sn])([Sn])[Sn]\nRu (2c) [Sn]1[Sn][Ru]234([Sn]1[Sn]2)[Sn][Sn][Sn]4[Sn]3\nSn (4e) [Sn][Ru][Sn][Ru]([Sn]12[Ru][Ru]2([Ru]1)([Sn])[Sn])[Sn]\nRu (4i) [Sn][Sn][Ru]([Sn][Sn])([Sn])([Sn])([Sn])[Sn]\nSn (8j) [Sn][Ru]([Sn@]12[Ru][Sn][Ru][Ru]1[Ru]2[Sn])[Sn]", + "composition": "Ru8Sn12", + "cif_symmetrized": "data_Sn3Ru2\n_symmetry_space_group_name_H-M P-4c2\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 116\n_chemical_formula_structural Sn3Ru2\n_chemical_formula_sum 'Sn12 Ru8'\n_cell_volume 392.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 'x, -y, z+1/2'\n 8 'y, x, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.22 0.34 0.58 1.0\n Sn Sn1 4 0.18 0.18 0.25 1.0\n Ru Ru2 4 0.0 0.5 0.37 1.0\n Ru Ru3 2 0.0 0.0 0.0 1.0\n Ru Ru4 2 0.5 0.5 0.25 1.0\n", + "cif_p1": "data_Sn3Ru2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn3Ru2\n_chemical_formula_sum 'Sn12 Ru8'\n_cell_volume 392.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.22 0.34 0.08 1.0\n Sn Sn1 1 0.34 0.22 0.42 1.0\n Sn Sn2 1 0.34 0.78 0.92 1.0\n Sn Sn3 1 0.66 0.22 0.92 1.0\n Sn Sn4 1 0.22 0.66 0.58 1.0\n Sn Sn5 1 0.82 0.82 0.75 1.0\n Sn Sn6 1 0.66 0.78 0.42 1.0\n Sn Sn7 1 0.18 0.82 0.25 1.0\n Sn Sn8 1 0.82 0.18 0.25 1.0\n Sn Sn9 1 0.78 0.34 0.58 1.0\n Sn Sn10 1 0.78 0.66 0.08 1.0\n Sn Sn11 1 0.18 0.18 0.75 1.0\n Ru Ru12 1 0.5 1.0 0.13 1.0\n Ru Ru13 1 1.0 0.5 0.87 1.0\n Ru Ru14 1 1.0 1.0 0.5 1.0\n Ru Ru15 1 1.0 0.5 0.37 1.0\n Ru Ru16 1 0.5 1.0 0.63 1.0\n Ru Ru17 1 1.0 0.0 0.0 1.0\n Ru Ru18 1 0.5 0.5 0.25 1.0\n Ru Ru19 1 0.5 0.5 0.75 1.0\n", + "zmatrix": "Sn\nSn 1 3.5\nSn 2 6.1 1 131\nSn 3 4.0 2 60 1 -163\nSn 2 3.3 3 27 4 -177\nSn 3 3.4 4 69 5 -76\nSn 5 3.3 6 54 2 -62\nSn 7 3.4 1 42 5 -64\nSn 2 3.4 1 75 7 -70\nSn 2 3.3 7 53 6 -37\nSn 9 3.4 7 53 1 67\nSn 5 3.4 4 42 2 64\nRu 8 2.6 11 40 7 96\nRu 6 2.6 4 40 10 -96\nRu 7 2.7 6 55 10 -120\nRu 9 2.6 10 50 7 54\nRu 6 2.6 7 50 5 -54\nRu 9 3.0 11 87 16 -127\nRu 7 2.6 2 40 1 -17\nRu 10 2.6 5 40 3 17", + "mbid": "mb-log-kvrh-01047", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru 6.25 6.25 10.03 90 90 90", + "crystal_text_llm": "6.3 6.3 10.0\n89 89 89\nSn\n0.22 0.34 0.08\nSn\n0.34 0.22 0.42\nSn\n0.34 0.78 0.92\nSn\n0.66 0.22 0.92\nSn\n0.22 0.66 0.58\nSn\n0.82 0.82 0.75\nSn\n0.66 0.78 0.42\nSn\n0.18 0.82 0.25\nSn\n0.82 0.18 0.25\nSn\n0.78 0.34 0.58\nSn\n0.78 0.66 0.08\nSn\n0.18 0.18 0.75\nRu\n0.50 1.00 0.13\nRu\n1.00 0.50 0.87\nRu\n1.00 1.00 0.50\nRu\n1.00 0.50 0.37\nRu\n0.50 1.00 0.63\nRu\n1.00 0.00 0.00\nRu\n0.50 0.50 0.25\nRu\n0.50 0.50 0.75", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru 0 17 - o o 0 8 - o o 0 13 - o - 0 3 o o - 0 12 o - o 0 2 o o - 0 18 o o o 1 7 o - o 1 14 - - o 1 15 - o o 1 4 o o o 1 16 o - o 1 18 o o o 1 9 o o o 2 13 - o o 2 11 o + o 2 17 - + + 2 19 o o o 2 10 o o + 2 12 o o + 3 12 o - + 3 19 o o o 3 5 o - o 3 17 o o + 3 13 o o o 3 10 o o + 4 15 - o o 4 14 - o o 4 5 - o o 4 19 o o o 4 6 o o o 4 16 o o o 5 19 o o o 5 16 o o o 5 13 o o o 5 11 + + o 5 14 o o o 5 17 o + + 6 18 o o o 6 16 o o o 6 15 o o o 6 9 o o o 6 8 o + o 6 14 o o o 7 10 - o o 7 15 - o o 7 17 - + o 7 8 - + o 7 14 - o o 7 18 o o o 7 12 o o o 8 12 o - o 8 18 o o o 8 17 o o o 8 14 o - o 8 15 o o o 9 16 o - o 9 19 o o o 9 14 o - o 9 11 + o o 9 15 o o o 10 18 o o o 10 12 o o o 10 13 o o - 10 17 o + o 11 14 - - o 11 17 - o + 11 13 - o o 11 16 o - o 11 19 o o o " + }, + { + "local_env": "P6_3/mmc\nV (2a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[V][V]", + "composition": "Cl6Cs2V2", + "cif_symmetrized": "data_CsVCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsVCl3\n_chemical_formula_sum 'Cs2 V2 Cl6'\n_cell_volume 295.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_CsVCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsVCl3\n_chemical_formula_sum 'Cs2 V2 Cl6'\n_cell_volume 295.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.67 0.33 0.25 1.0\n Cs Cs9 1 0.33 0.67 0.75 1.0\n V V6 1 0.0 0.0 0.5 1.0\n V V7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.85 0.7 0.75 1.0\n Cl Cl1 1 0.15 0.85 0.25 1.0\n Cl Cl2 1 0.7 0.85 0.25 1.0\n Cl Cl3 1 0.3 0.15 0.75 1.0\n Cl Cl4 1 0.15 0.3 0.25 1.0\n Cl Cl5 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.3\nV 2 4.5 1 54\nV 3 3.1 1 70 2 121\nCl 2 3.7 1 47 3 137\nCl 2 3.9 3 90 4 31\nCl 1 3.7 5 58 2 60\nCl 3 2.5 2 54 1 65\nCl 3 2.5 4 51 1 60\nCl 1 3.9 5 62 8 -71", + "mbid": "mb-log-kvrh-01057", + "atom_sequences": "Cs Cs V V Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs V V Cl Cl Cl Cl Cl Cl 7.37 7.37 6.28 90 90 120", + "crystal_text_llm": "7.4 7.4 6.3\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nCl\n0.85 0.70 0.75\nCl\n0.15 0.85 0.25\nCl\n0.70 0.85 0.25\nCl\n0.30 0.15 0.75\nCl\n0.15 0.30 0.25\nCl\n0.85 0.15 0.75", + "slices": "Cs Cs V V Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 o o o 0 8 o o o 0 8 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 9 o o - 0 9 o o o 1 9 - o o 1 9 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 8 o o o 1 8 o o + 1 6 o o o 1 6 o o + 2 6 - - o 2 4 - - o 2 9 - o o 2 5 o - o 2 8 o o o 2 7 o o o 3 4 - - - 3 6 - - o 3 9 - o - 3 5 o - o 3 7 o o - 3 8 o o o " + }, + { + "local_env": "P4_2/mnm\nGa (4c) [Ga][Fe]12([Ga])[Ga][Ga][Ga][Fe]3([Ga]2[Ga]3)([Ga][Ga][Ga]1)[Ga]\nFe (4f) [Ga][Fe]123([Ga])[Ga][Ga]4[Ga]([Ga]1)[Fe]14[Ga]2[Ga]31\nGa (8j) [Ga][Fe]([Ga]1[Fe@]2([Fe@@]1([Ga]2)[Ga])[Ga])[Ga]", + "composition": "Fe4Ga12", + "cif_symmetrized": "data_Ga3Fe\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural Ga3Fe\n_chemical_formula_sum 'Ga12 Fe4'\n_cell_volume 258.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 8 0.16 0.84 0.24 1.0\n Ga Ga1 4 0.0 0.5 0.0 1.0\n Fe Fe2 4 0.16 0.16 0.0 1.0\n", + "cif_p1": "data_Ga3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 6.58\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3Fe\n_chemical_formula_sum 'Ga12 Fe4'\n_cell_volume 258.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.34 0.66 0.76 1.0\n Ga Ga1 1 0.16 0.16 0.74 1.0\n Ga Ga2 1 0.66 0.34 0.24 1.0\n Ga Ga3 1 0.66 0.34 0.76 1.0\n Ga Ga4 1 0.5 1.0 0.0 1.0\n Ga Ga5 1 0.84 0.84 0.26 1.0\n Ga Ga6 1 0.0 0.5 0.5 1.0\n Ga Ga7 1 0.16 0.16 0.26 1.0\n Ga Ga8 1 0.34 0.66 0.24 1.0\n Ga Ga9 1 0.84 0.84 0.74 1.0\n Ga Ga10 1 0.5 0.0 0.5 1.0\n Ga Ga11 1 0.0 0.5 0.0 1.0\n Fe Fe12 1 0.84 0.16 0.5 1.0\n Fe Fe13 1 0.16 0.84 0.5 1.0\n Fe Fe14 1 0.34 0.34 0.0 1.0\n Fe Fe15 1 0.66 0.66 1.0 1.0\n", + "zmatrix": "Ga\nGa 1 3.4\nGa 1 4.4 2 73\nGa 1 2.8 2 66 3 -55\nGa 3 4.5 1 77 4 -150\nGa 5 2.9 3 48 1 79\nGa 2 2.8 1 56 3 -82\nGa 7 2.8 2 67 3 49\nGa 3 2.8 5 37 7 2\nGa 6 3.1 4 45 1 72\nGa 8 2.8 2 57 4 45\nGa 9 2.8 8 56 7 -89\nFe 11 2.4 4 53 3 56\nFe 7 2.4 1 53 9 -56\nFe 12 2.4 8 53 3 29\nFe 10 2.4 4 48 1 66", + "mbid": "mb-log-kvrh-01059", + "atom_sequences": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe", + "atom_sequences_plusplus": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe 6.27 6.27 6.58 89 90 90", + "crystal_text_llm": "6.3 6.3 6.6\n89 89 90\nGa\n0.34 0.66 0.76\nGa\n0.16 0.16 0.74\nGa\n0.66 0.34 0.24\nGa\n0.66 0.34 0.76\nGa\n0.50 1.00 0.00\nGa\n0.84 0.84 0.26\nGa\n0.00 0.50 0.50\nGa\n0.16 0.16 0.26\nGa\n0.34 0.66 0.24\nGa\n0.84 0.84 0.74\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.00\nFe\n0.84 0.16 0.50\nFe\n0.16 0.84 0.50\nFe\n0.34 0.34 0.00\nFe\n0.66 0.66 1.00", + "slices": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe 0 6 o o o 0 14 o o + 0 11 o o + 0 13 o o o 0 3 o o o 0 10 o + o 0 4 o o + 0 15 o o o 1 9 - - o 1 6 o o o 1 12 - o o 1 11 o o + 1 10 o o o 1 13 o - o 1 4 o - + 1 14 o o + 2 14 o o o 2 4 o - o 2 10 o o o 2 8 o o o 2 12 o o o 2 11 + o o 2 15 o o - 2 6 + o o 3 10 o o o 3 14 o o + 3 4 o - + 3 12 o o o 3 6 + o o 3 11 + o + 3 15 o o o 4 8 o o o 4 14 o + o 4 7 o + o 4 15 o o - 4 9 o o - 4 5 o o o 5 15 o o - 5 12 o + o 5 10 o + o 5 11 + o o 5 13 + o o 5 6 + o o 5 7 + + o 6 12 - o o 6 9 - o o 6 7 o o o 6 8 o o o 6 13 o o o 7 11 o o o 7 12 - o o 7 10 o o o 7 13 o - o 7 14 o o o 8 14 o o o 8 11 o o o 8 13 o o o 8 15 o o - 8 10 o + o 9 15 o o o 9 12 o + o 9 10 o + o 9 13 + o o 9 11 + o + 10 13 o - o 10 12 o o o 11 15 - o - 11 14 o o o 12 13 + - o 14 15 o o - " + }, + { + "local_env": "Pca2_1\nPt (4a) [Ge][Pt]([Se])([Se])([Se])([Ge])[Ge]\nSe (4a) [Ge][Se][Pt].[Pt].[Pt]\nGe (4a) [Se][Ge]([Pt])([Pt])[Pt]", + "composition": "Ge4Pt4Se4", + "cif_symmetrized": "data_GePtSe\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 6.09\n_cell_length_b 6.15\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural GePtSe\n_chemical_formula_sum 'Ge4 Pt4 Se4'\n_cell_volume 227.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.12 0.13 0.12 1.0\n Pt Pt1 4 0.01 0.24 0.5 1.0\n Se Se2 4 0.12 0.64 0.38 1.0\n", + "cif_p1": "data_GePtSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.15\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePtSe\n_chemical_formula_sum 'Ge4 Pt4 Se4'\n_cell_volume 227.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.88 0.87 0.62 1.0\n Ge Ge1 1 0.12 0.13 0.12 1.0\n Ge Ge2 1 0.62 0.87 0.12 1.0\n Ge Ge3 1 0.38 0.13 0.62 1.0\n Pt Pt4 1 0.49 0.24 1.0 1.0\n Pt Pt5 1 0.51 0.76 0.5 1.0\n Pt Pt6 1 0.01 0.24 0.5 1.0\n Pt Pt7 1 0.99 0.76 1.0 1.0\n Se Se8 1 0.12 0.64 0.38 1.0\n Se Se9 1 0.88 0.36 0.88 1.0\n Se Se10 1 0.38 0.64 0.88 1.0\n Se Se11 1 0.62 0.36 0.38 1.0\n", + "zmatrix": "Ge\nGe 1 7.2\nGe 1 3.4 2 48\nGe 2 3.4 1 48 3 -180\nPt 4 2.5 1 67 2 -161\nPt 1 2.5 3 47 4 -37\nPt 4 2.5 2 47 5 34\nPt 1 2.5 6 116 5 -20\nSe 6 2.6 7 32 2 83\nSe 5 2.6 8 32 1 83\nSe 6 2.6 5 32 9 82\nSe 4 2.5 6 39 10 -80", + "mbid": "mb-log-kvrh-01061", + "atom_sequences": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se 6.09 6.15 6.08 90 90 90", + "crystal_text_llm": "6.1 6.2 6.1\n90 90 90\nGe\n0.88 0.87 0.62\nGe\n0.12 0.13 0.12\nGe\n0.62 0.87 0.12\nGe\n0.38 0.13 0.62\nPt\n0.49 0.24 1.00\nPt\n0.51 0.76 0.50\nPt\n0.01 0.24 0.50\nPt\n0.99 0.76 1.00\nSe\n0.12 0.64 0.38\nSe\n0.88 0.36 0.88\nSe\n0.38 0.64 0.88\nSe\n0.62 0.36 0.38", + "slices": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se 0 5 o o o 0 8 + o o 0 7 o o o 0 6 + + o 1 7 - - - 1 9 - o - 1 6 o o o 1 4 o o - 2 10 o o - 2 5 o o o 2 4 o + - 2 7 o o - 3 6 o o o 3 5 o - o 3 11 o o o 3 4 o o o 4 10 o o o 4 9 o o o 4 11 o o + 5 8 o o o 5 10 o o o 5 11 o o o 6 11 - o o 6 9 - o o 6 8 o o o 7 9 o o o 7 10 + o o 7 8 + o + " + }, + { + "local_env": "P2_1/m\nK (2e) [H].[H].[S][K].[S].[S].[SH].[SH]\nH (2e) [SH]\nS (2e) [SH]", + "composition": "H2K2S2", + "cif_symmetrized": "data_KHS\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.39\n_cell_length_b 5.01\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K2 H2 S2'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.23 0.25 0.76 1.0\n H H1 2 0.47 0.75 0.61 1.0\n S S2 2 0.26 0.25 0.26 1.0\n", + "cif_p1": "data_KHS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 5.01\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K2 H2 S2'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.23 0.25 0.76 1.0\n K K1 1 0.77 0.75 0.24 1.0\n H H2 1 0.53 0.25 0.39 1.0\n H H3 1 0.47 0.75 0.61 1.0\n S S4 1 0.26 0.25 0.26 1.0\n S S5 1 0.74 0.75 0.74 1.0\n", + "zmatrix": "K\nK 1 5.2\nH 2 3.0 1 29\nH 3 2.9 1 61 2 0\nS 3 1.4 2 95 1 99\nS 4 1.4 1 95 2 -99", + "mbid": "mb-log-kvrh-01063", + "atom_sequences": "K K H H S S", + "atom_sequences_plusplus": "K K H H S S 4.39 5.01 6.68 90 101 90", + "crystal_text_llm": "4.4 5.0 6.7\n90 101 90\nK\n0.23 0.25 0.76\nK\n0.77 0.75 0.24\nH\n0.53 0.25 0.39\nH\n0.47 0.75 0.61\nS\n0.26 0.25 0.26\nS\n0.74 0.75 0.74", + "slices": "K K H H S S 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o o 0 2 o o o 0 3 o - o 0 3 o o o 0 4 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 o + o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 + o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P6_3mc\nZn (2b) [O][Zn]([O])([O])[O]\nO (2b) [Zn]O[Zn].[Zn].[Zn]", + "composition": "O2Zn2", + "cif_symmetrized": "data_ZnO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 49.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.33 0.67 0.0 1.0\n O O1 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 49.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.67 0.33 0.5 1.0\n Zn Zn3 1 0.33 0.67 0.0 1.0\n O O0 1 0.67 0.33 0.88 1.0\n O O1 1 0.33 0.67 0.38 1.0\n", + "zmatrix": "Zn\nZn 1 3.3\nO 1 2.0 2 144\nO 1 2.0 2 36 3 0", + "mbid": "mb-log-kvrh-01066", + "atom_sequences": "Zn Zn O O", + "atom_sequences_plusplus": "Zn Zn O O 3.29 3.29 5.31 90 90 120", + "crystal_text_llm": "3.3 3.3 5.3\n90 90 119\nZn\n0.67 0.33 0.50\nZn\n0.33 0.67 0.00\nO\n0.67 0.33 0.88\nO\n0.33 0.67 0.38", + "slices": "Zn Zn O O 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o - 1 2 o o - 1 2 o + - 1 3 o o o " + }, + { + "local_env": "Cmcm\nTb (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Tb]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Tb])([Tb])([Tb])[Si][Tb][Co]1\nCo (2c) [Tb]12[Si]3[Tb@]45[Si]672[Co]283[Si]1[Tb@@]16[Tb]47([Si]52)[Si]81\nSi (2c) [Tb]1[Si@]23[Co]4[Si@@]56[Tb]3[Si]3784[Co]2[Si@@]21[Co]3[Si@]([Tb]72)([Tb]5)[Co]68", + "composition": "Co2Si4Tb2", + "cif_symmetrized": "data_TbCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.04\n_cell_length_b 16.21\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbCoSi2\n_chemical_formula_sum 'Tb4 Co4 Si8'\n_cell_volume 262.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_TbCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.04\n_cell_length_c 8.35\n_cell_angle_alpha 104.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCoSi2\n_chemical_formula_sum 'Tb2 Co2 Si4'\n_cell_volume 131.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.25 0.89 0.79 1.0\n Tb Tb7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", + "zmatrix": "Tb\nTb 1 5.4\nCo 1 3.1 2 36\nCo 2 3.1 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 67 5 -138\nSi 4 2.2 2 67 6 138", + "mbid": "mb-log-kvrh-01073", + "atom_sequences": "Tb Tb Co Co Si Si Si Si", + "atom_sequences_plusplus": "Tb Tb Co Co Si Si Si Si 4.0 4.04 8.35 104 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n104 90 90\nTb\n0.25 0.89 0.79\nTb\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", + "slices": "Tb Tb Co Co Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o - - 1 6 o o - 1 5 o - o 1 5 o o o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 2 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 4 o o o 3 4 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Pm-3m\nSr (1a) [Bi][Sr][Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (3c) [Bi][Sr][Bi][Sr][Bi][Sr][Bi].[Bi][Sr][Bi].[Bi].[Bi].[Bi]", + "composition": "Bi3Sr", + "cif_symmetrized": "data_SrBi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrBi3\n_chemical_formula_sum 'Sr1 Bi3'\n_cell_volume 130.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBi3\n_chemical_formula_sum 'Sr1 Bi3'\n_cell_volume 130.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.0 1.0\n Bi Bi2 1 0.5 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sr\nBi 1 3.6\nBi 2 3.6 1 60\nBi 2 3.6 1 60 3 -71", + "mbid": "mb-log-kvrh-01078", + "atom_sequences": "Sr Bi Bi Bi", + "atom_sequences_plusplus": "Sr Bi Bi Bi 5.08 5.08 5.08 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nSr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.00\nBi\n0.50 0.00 0.50\nBi\n0.00 0.50 0.50", + "slices": "Sr Bi Bi Bi 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pnma\nCo (4c) P1234[Nb]567[Nb]892[Nb]2%101[Nb]1%119P968[Co]68%124[Co]435[Nb]352P%1018[Nb]1%115[Co]796P%12431\nNb (4c) [Co]12[P@@]34[Co]5[Co@@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Co@]1([P@]582)[Nb]4%12([Co]3%11)[P@]%101[Co@]679\nP (4c) [Nb]1234[Co]567[Nb]893[Co@@]31[Nb]1%102[Co]245P456[Nb]678[Nb]9314[Co]%10256", + "composition": "Co4Nb4P4", + "cif_symmetrized": "data_NbCoP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.14\n_cell_length_b 3.6\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbCoP\n_chemical_formula_sum 'Nb4 Co4 P4'\n_cell_volume 154.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.25 0.83 1.0\n Co Co1 4 0.15 0.25 0.44 1.0\n P P2 4 0.22 0.75 0.62 1.0\n", + "cif_p1": "data_NbCoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 6.14\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoP\n_chemical_formula_sum 'Nb4 Co4 P4'\n_cell_volume 154.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.47 0.67 1.0\n Nb Nb1 1 0.75 0.97 0.83 1.0\n Nb Nb2 1 0.25 0.53 0.33 1.0\n Nb Nb3 1 0.25 0.03 0.17 1.0\n Co Co4 1 0.75 0.35 0.06 1.0\n Co Co5 1 0.75 0.85 0.44 1.0\n Co Co6 1 0.25 0.65 0.94 1.0\n Co Co7 1 0.25 0.15 0.56 1.0\n P P8 1 0.75 0.72 0.12 1.0\n P P9 1 0.75 0.22 0.38 1.0\n P P10 1 0.25 0.28 0.88 1.0\n P P11 1 0.25 0.78 0.62 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nNb 1 3.0 2 99\nNb 3 3.3 1 99 2 -180\nCo 3 2.8 4 55 1 91\nCo 2 2.8 3 31 1 108\nCo 1 2.8 2 55 6 -128\nCo 4 2.8 1 31 3 -108\nP 5 2.3 6 30 3 112\nP 8 2.2 5 27 1 -53\nP 7 2.3 8 30 1 -112\nP 6 2.2 7 27 3 53", + "mbid": "mb-log-kvrh-01085", + "atom_sequences": "Nb Nb Nb Nb Co Co Co Co P P P P", + "atom_sequences_plusplus": "Nb Nb Nb Nb Co Co Co Co P P P P 3.6 6.14 6.96 90 90 90", + "crystal_text_llm": "3.6 6.1 7.0\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nNb\n0.25 0.03 0.17\nCo\n0.75 0.35 0.06\nCo\n0.75 0.85 0.44\nCo\n0.25 0.65 0.94\nCo\n0.25 0.15 0.56\nP\n0.75 0.72 0.12\nP\n0.75 0.22 0.38\nP\n0.25 0.28 0.88\nP\n0.25 0.78 0.62", + "slices": "Nb Nb Nb Nb Co Co Co Co P P P P 0 7 o o o 0 7 + o o 0 10 o o o 0 10 + o o 0 11 o o o 0 11 + o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 + o o 0 9 o o o 0 4 o o + 0 5 o o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 7 o + o 1 7 + + o 1 3 o + + 1 3 + + + 1 10 o + o 1 10 + + o 1 5 o o o 1 8 o o + 1 4 o + + 2 4 - o o 2 4 o o o 2 9 - o o 2 9 o o o 2 8 - o o 2 8 o o o 2 5 - o o 2 5 o o o 2 7 o o o 2 6 o o - 2 11 o o o 3 8 - - o 3 8 o - o 3 5 - - o 3 5 o - o 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 6 o - - 3 10 o o - 3 7 o o o 4 10 o o - 4 10 + o - 4 6 o o - 4 6 + o - 4 9 o o o 4 8 o o o 5 11 o o o 5 11 + o o 5 7 o + o 5 7 + + o 5 8 o o o 5 9 o + o 6 8 - o + 6 8 o o + 6 10 o o o 6 11 o o o 7 9 - o o 7 9 o o o 7 11 o - o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu][Se][Cu][Cu]12([Se][Cu][Se]1)[Cu][Se]2\nSe (2e) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Tl].[Tl].[Tl].[Tl]", + "composition": "Cu2Se2Tl", + "cif_symmetrized": "data_Tl(CuSe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 14.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(CuSe)2\n_chemical_formula_sum 'Tl2 Cu4 Se4'\n_cell_volume 215.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Se Se2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Tl(CuSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.71\n_cell_angle_alpha 104.53\n_cell_angle_beta 104.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CuSe)2\n_chemical_formula_sum 'Tl1 Cu2 Se2'\n_cell_volume 107.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.64 0.64 0.29 1.0\n Se Se3 1 0.36 0.36 0.71 1.0\n", + "zmatrix": "Tl\nCu 1 4.1\nCu 2 2.7 1 70\nSe 2 2.5 3 56 1 -62\nSe 3 2.5 2 56 4 180", + "mbid": "mb-log-kvrh-01089", + "atom_sequences": "Tl Cu Cu Se Se", + "atom_sequences_plusplus": "Tl Cu Cu Se Se 3.87 3.87 7.71 104 104 90", + "crystal_text_llm": "3.9 3.9 7.7\n104 104 90\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSe\n0.64 0.64 0.29\nSe\n0.36 0.36 0.71", + "slices": "Tl Cu Cu Se Se 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Zr]1[Zr]2[Zr]3C42[Zr]1[Zr]4[Zr]3\nS (2d) [Zr@@]123[Zr@@]45[Zr@@]62S2734[Zr@@]31[Zr@@]52[Zr@@]673\nZr (4f) [C][Zr]([S])([S])([S])([C])[C]", + "composition": "C2S2Zr4", + "cif_symmetrized": "data_Zr2CS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 12.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zr2CS\n_chemical_formula_sum 'Zr4 C2 S2'\n_cell_volume 125.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.4 1.0\n C C1 2 0.0 0.0 0.0 1.0\n S S2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Zr2CS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 12.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CS\n_chemical_formula_sum 'Zr4 C2 S2'\n_cell_volume 125.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.4 1.0\n Zr Zr5 1 0.67 0.33 0.9 1.0\n Zr Zr6 1 0.67 0.33 0.6 1.0\n Zr Zr7 1 0.33 0.67 0.1 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n S S2 1 0.67 0.33 0.25 1.0\n S S3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.2 2 21\nZr 1 3.7 3 141 2 180\nC 3 2.3 1 47 2 90\nC 4 2.3 1 122 5 0\nS 1 2.7 4 47 5 60\nS 2 2.7 3 47 5 -60", + "mbid": "mb-log-kvrh-01099", + "atom_sequences": "Zr Zr Zr Zr C C S S", + "atom_sequences_plusplus": "Zr Zr Zr Zr C C S S 3.43 3.43 12.26 90 90 120", + "crystal_text_llm": "3.4 3.4 12.3\n90 90 120\nZr\n0.33 0.67 0.40\nZr\n0.67 0.33 0.90\nZr\n0.67 0.33 0.60\nZr\n0.33 0.67 0.10\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00\nS\n0.67 0.33 0.25\nS\n0.33 0.67 0.75", + "slices": "Zr Zr Zr Zr C C S S 0 6 - o o 0 6 o o o 0 6 o + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 o o + 1 5 + o + 1 5 + + + 1 7 o o o 1 7 o - o 1 7 + o o 2 4 o o o 2 4 + o o 2 4 + + o 2 7 o o o 2 7 o - o 2 7 + o o 3 6 - o o 3 6 o o o 3 6 o + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Ag]1=[Bi][Ag]2[Bi]([Ag]=[Bi]1)[Sr]2.[Bi]1=[Ag][Bi]=[Ag][Bi]=[Ag]1\nAg (2c) [Sr][Bi]1[Sr][Ag]21([Sr])([Sr])[Bi]1[Sr][Bi]2[Sr]1\nBi (2d) [Sr]1[Ag]234[Sr][Ag]561[Bi]4[Ag]([Sr]2)([Sr]3)([Sr]5)[Sr]6", + "composition": "Ag2Bi2Sr2", + "cif_symmetrized": "data_SrAgBi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 8.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrAgBi\n_chemical_formula_sum 'Sr2 Ag2 Bi2'\n_cell_volume 186.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.25 1.0\n Bi Bi2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_SrAgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 8.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgBi\n_chemical_formula_sum 'Sr2 Ag2 Bi2'\n_cell_volume 186.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.0 0.0 0.5 1.0\n Ag Ag2 1 0.33 0.67 0.25 1.0\n Ag Ag3 1 0.67 0.33 0.75 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n Bi Bi5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nAg 2 3.6 1 52\nAg 2 3.6 3 93 1 137\nBi 4 2.9 2 67 3 66\nBi 3 2.9 2 67 1 -71", + "mbid": "mb-log-kvrh-01102", + "atom_sequences": "Sr Sr Ag Ag Bi Bi", + "atom_sequences_plusplus": "Sr Sr Ag Ag Bi Bi 4.95 4.95 8.79 90 90 120", + "crystal_text_llm": "5.0 5.0 8.8\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.33 0.67 0.25\nAg\n0.67 0.33 0.75\nBi\n0.33 0.67 0.75\nBi\n0.67 0.33 0.25", + "slices": "Sr Sr Ag Ag Bi Bi 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Cmcm\nIn (2c) [In].[In].[In].[I].[I].[I].[I].[I].[I].[I]\nI (2c) [In].[In].[In].[In].[In].[In].[In].[I]", + "composition": "I2In2", + "cif_symmetrized": "data_InI\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.86\n_cell_length_b 13.0\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural InI\n_chemical_formula_sum 'In4 I4'\n_cell_volume 312.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.4 0.25 1.0\n I I1 4 0.0 0.14 0.25 1.0\n", + "cif_p1": "data_InI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.95\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InI\n_chemical_formula_sum 'In2 I2'\n_cell_volume 156.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.4 0.75 0.79 1.0\n In In1 1 0.6 0.25 0.21 1.0\n I I2 1 0.14 0.75 0.29 1.0\n I I3 1 0.86 0.25 0.71 1.0\n", + "zmatrix": "In\nIn 1 5.1\nI 1 3.3 2 43\nI 2 3.3 1 43 3 180", + "mbid": "mb-log-kvrh-01105", + "atom_sequences": "In In I I", + "atom_sequences_plusplus": "In In I I 4.86 4.95 6.94 90 110 90", + "crystal_text_llm": "4.9 5.0 6.9\n90 110 90\nIn\n0.40 0.75 0.79\nIn\n0.60 0.25 0.21\nI\n0.14 0.75 0.29\nI\n0.86 0.25 0.71", + "slices": "In In I I 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 2 + o + 0 1 o o + 0 1 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 - o - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "R-3m\nMg (1a) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) [Mg]Cl.[Mg].[Mg]", + "composition": "Cl2Mg", + "cif_symmetrized": "data_MgCl2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 19.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg3 Cl6'\n_cell_volume 230.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.0 0.0 1.0\n Cl Cl1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_MgCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 6.91\n_cell_angle_alpha 30.86\n_cell_angle_beta 30.86\n_cell_angle_gamma 30.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 76.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n Cl Cl2 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Mg\nCl 1 5.2\nCl 2 9.3 1 180", + "mbid": "mb-log-kvrh-01109", + "atom_sequences": "Mg Cl Cl", + "atom_sequences_plusplus": "Mg Cl Cl 6.91 6.91 6.91 30 30 30", + "crystal_text_llm": "6.9 6.9 6.9\n30 30 30\nMg\n0.00 0.00 0.00\nCl\n0.26 0.26 0.26\nCl\n0.74 0.74 0.74", + "slices": "Mg Cl Cl 0 1 o - o 0 1 - o o 0 1 o o - 0 2 - - o 0 2 o - - 0 2 - o - " + }, + { + "local_env": "Pm-3m\nPb (1a) [Y@@]123[Y@]45[Y@]61[Y@]17[Y]892[Y]2%103[Y@]34[Y@@]45[Y@@]61[Y@]14[Y]479[Pb@@]82[Y]%10314\nC (1b) [Y][C@]12[Y@@]34[Y@@]51[Y]123[Y]4[Y]51\nY (3c) [C][Y][C]", + "composition": "CPbY3", + "cif_symmetrized": "data_Y3PbC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Y3PbC\n_chemical_formula_sum 'Y3 Pb1 C1'\n_cell_volume 119.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Y3PbC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3PbC\n_chemical_formula_sum 'Y3 Pb1 C1'\n_cell_volume 119.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.0 0.5 1.0\n Y Y2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.5 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 60\nPb 1 3.5 2 60 3 -71\nC 1 2.5 2 45 3 55", + "mbid": "mb-log-kvrh-01111", + "atom_sequences": "Y Y Y Pb C", + "atom_sequences_plusplus": "Y Y Y Pb C 4.92 4.92 4.92 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nY\n0.50 0.00 0.50\nY\n0.00 0.50 0.50\nY\n0.50 0.50 0.00\nPb\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Y Y Y Pb C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@]15[Nd@]58[Nd@@]94[Nd]423[Nd@@]26[Nd@@]37[Nd@@]18[Nd@]13[Nd@]42[Nd@@]591\nNd (3c) [Nd]12[Nd]3[In]4[Nd@]53[Nd]1[In]5[Nd]135[In]2[Nd@]21[In]1[Nd@]65[Nd@@]43[Nd@]216", + "composition": "InNd3", + "cif_symmetrized": "data_Nd3In\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Nd3In\n_chemical_formula_sum 'Nd3 In1'\n_cell_volume 124.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nd3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3In\n_chemical_formula_sum 'Nd3 In1'\n_cell_volume 124.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.5 0.5 1.0\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.5 0.0 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNd 1 3.5 2 60\nIn 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-01117", + "atom_sequences": "Nd Nd Nd In", + "atom_sequences_plusplus": "Nd Nd Nd In 4.99 4.99 4.99 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nNd\n0.00 0.50 0.50\nNd\n0.50 0.50 0.00\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00", + "slices": "Nd Nd Nd In 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "P6_3/m\nPr (2c) Br[Pr](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Pr](Br)(Br)Br.Br[Pr](Br)(Br)Br.Br[Pr]", + "composition": "Br6Pr2", + "cif_symmetrized": "data_PrBr3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.07\n_cell_length_b 8.07\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural PrBr3\n_chemical_formula_sum 'Pr2 Br6'\n_cell_volume 251.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.25 1.0\n Br Br1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_PrBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.07\n_cell_length_b 8.07\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBr3\n_chemical_formula_sum 'Pr2 Br6'\n_cell_volume 251.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.67 0.33 0.75 1.0\n Pr Pr7 1 0.33 0.67 0.25 1.0\n Br Br0 1 0.61 0.7 0.75 1.0\n Br Br1 1 0.91 0.61 0.25 1.0\n Br Br2 1 0.39 0.3 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.3 0.91 0.75 1.0\n Br Br5 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 5.2\nBr 2 3.1 1 35\nBr 1 3.1 3 70 2 79\nBr 1 3.1 2 35 3 -180\nBr 2 3.1 5 70 3 -79\nBr 2 3.1 6 74 3 -77\nBr 1 3.1 4 74 5 77", + "mbid": "mb-log-kvrh-01119", + "atom_sequences": "Pr Pr Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pr Pr Br Br Br Br Br Br 8.07 8.07 4.45 90 90 120", + "crystal_text_llm": "8.1 8.1 4.5\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nBr\n0.61 0.70 0.75\nBr\n0.91 0.61 0.25\nBr\n0.39 0.30 0.25\nBr\n0.09 0.39 0.75\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", + "slices": "Pr Pr Br Br Br Br Br Br 0 4 o o o 0 4 o o + 0 6 o - o 0 2 o o o 0 7 o o o 0 7 o o + 0 3 o o o 0 3 o o + 0 5 + o o 1 5 o o - 1 5 o o o 1 3 - o o 1 6 o o - 1 6 o o o 1 4 o o o 1 2 o o - 1 2 o o o 1 7 o + o 2 4 o o o 2 4 o o + 2 5 o o o 2 7 o + o 2 7 o + + 2 6 o o o 2 3 o o o 2 3 o o + 3 4 o o o 3 5 + o - 3 5 + o o 3 7 o o o 3 6 + o - 3 6 + o o 4 5 o o - 4 5 o o o 4 6 o - - 4 6 o - o 4 7 o o o 5 7 - o o 5 7 - o + 5 6 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "P4/nmm\nFe (2a) [Li]P12([Li])[Fe]P3[Fe]4562[Fe]1P4([Fe]6P5[Fe]3)([Li])[Li]\nP (2c) [Fe]1[Fe][Fe][Fe]1.[Li]P([Li])([Li])([Li])[Li]\nLi (2c) [Li]P1[Fe@]23[Fe@]41P([Fe@]14[Fe@@]3(P2[Li])P1[Li])[Li].[Li][P]", + "composition": "Fe2Li2P2", + "cif_symmetrized": "data_LiFeP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LiFeP\n_chemical_formula_sum 'Li2 Fe2 P2'\n_cell_volume 80.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.65 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.21 1.0\n", + "cif_p1": "data_LiFeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP\n_chemical_formula_sum 'Li2 Fe2 P2'\n_cell_volume 80.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.75 0.65 1.0\n Li Li1 1 0.25 0.25 0.35 1.0\n Fe Fe4 1 0.75 0.25 0.0 1.0\n Fe Fe5 1 0.25 0.75 0.0 1.0\n P P2 1 0.25 0.25 0.79 1.0\n P P3 1 0.75 0.75 0.21 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nFe 2 2.8 1 92\nFe 3 2.6 2 62 1 -91\nP 2 2.6 1 56 3 152\nP 3 2.2 4 54 1 -28", + "mbid": "mb-log-kvrh-01122", + "atom_sequences": "Li Li Fe Fe P P", + "atom_sequences_plusplus": "Li Li Fe Fe P P 3.7 3.7 5.87 90 90 90", + "crystal_text_llm": "3.7 3.7 5.9\n90 90 90\nLi\n0.75 0.75 0.65\nLi\n0.25 0.25 0.35\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nP\n0.25 0.25 0.79\nP\n0.75 0.75 0.21", + "slices": "Li Li Fe Fe P P 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 0 5 o o + 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o - 2 4 + o - 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o - 3 4 o + - " + }, + { + "local_env": "R-3m\nFe (1a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCl (2c) Cl[Fe].[Fe].[Fe]", + "composition": "Cl2Fe", + "cif_symmetrized": "data_FeCl2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 20.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural FeCl2\n_chemical_formula_sum 'Fe3 Cl6'\n_cell_volume 215.29\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.0 0.0 1.0\n Cl Cl1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_FeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 6.97\n_cell_angle_alpha 29.27\n_cell_angle_beta 29.27\n_cell_angle_gamma 29.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCl2\n_chemical_formula_sum 'Fe1 Cl2'\n_cell_volume 71.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.74 0.74 0.74 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Fe\nCl 1 14.7\nCl 1 5.3 2 0", + "mbid": "mb-log-kvrh-01123", + "atom_sequences": "Fe Cl Cl", + "atom_sequences_plusplus": "Fe Cl Cl 6.97 6.97 6.97 29 29 29", + "crystal_text_llm": "7.0 7.0 7.0\n29 29 29\nFe\n0.00 0.00 0.00\nCl\n0.74 0.74 0.74\nCl\n0.26 0.26 0.26", + "slices": "Fe Cl Cl 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "P3_121\nZn (3a) [O][Zn]([O])([O])[O]\nBa (3b) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (6c) [Ba][Zn]1O[Zn][Ba]1", + "composition": "Ba3O6Zn3", + "cif_symmetrized": "data_BaZnO2\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 210.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.65 0.17 1.0\n Zn Zn1 3 0.0 0.58 0.67 1.0\n O O2 6 0.12 0.42 0.88 1.0\n", + "cif_p1": "data_BaZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 210.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.65 0.0 0.83 1.0\n Ba Ba10 1 0.0 0.65 0.17 1.0\n Ba Ba11 1 0.35 0.35 0.5 1.0\n Zn Zn6 1 0.42 0.42 0.0 1.0\n Zn Zn7 1 0.0 0.58 0.67 1.0\n Zn Zn8 1 0.58 0.0 0.33 1.0\n O O0 1 0.12 0.42 0.88 1.0\n O O1 1 0.58 0.7 0.21 1.0\n O O2 1 0.3 0.88 0.54 1.0\n O O3 1 0.7 0.58 0.79 1.0\n O O4 1 0.42 0.12 0.12 1.0\n O O5 1 0.88 0.3 0.46 1.0\n", + "zmatrix": "Ba\nBa 1 8.2\nBa 1 4.1 2 2\nZn 3 3.4 2 57 1 99\nZn 3 3.2 2 55 4 176\nZn 3 3.2 1 55 4 13\nO 5 2.1 3 65 1 0\nO 4 2.1 3 52 2 74\nO 5 2.0 2 61 7 87\nO 3 2.7 7 66 1 -52\nO 4 2.0 6 17 3 -116\nO 6 2.0 1 61 11 87", + "mbid": "mb-log-kvrh-01128", + "atom_sequences": "Ba Ba Ba Zn Zn Zn O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Zn Zn Zn O O O O O O 5.97 5.97 6.83 90 90 120", + "crystal_text_llm": "6.0 6.0 6.8\n90 90 120\nBa\n0.65 0.00 0.83\nBa\n0.00 0.65 0.17\nBa\n0.35 0.35 0.50\nZn\n0.42 0.42 0.00\nZn\n0.00 0.58 0.67\nZn\n0.58 0.00 0.33\nO\n0.12 0.42 0.88\nO\n0.58 0.70 0.21\nO\n0.30 0.88 0.54\nO\n0.70 0.58 0.79\nO\n0.42 0.12 0.12\nO\n0.88 0.30 0.46", + "slices": "Ba Ba Ba Zn Zn Zn O O O O O O 0 8 o - o 0 6 o - o 0 6 + o o 0 9 o o o 0 9 o - o 0 10 o o + 0 7 o - + 0 3 o - + 0 4 + o o 0 11 o o o 1 10 - o o 1 10 o + o 1 3 - o o 1 9 - o - 1 7 - o o 1 7 o o o 1 6 o o - 1 11 - o o 1 5 o + o 1 8 o o o 2 11 - o o 2 11 o o o 2 8 o o o 2 8 o - o 2 6 o o o 2 4 o o o 2 10 o o o 2 5 o o o 2 7 o o o 2 9 o o o 3 6 o o - 3 10 o o o 3 9 o o - 3 7 o o o 4 9 - o o 4 11 - o o 4 6 o o o 4 8 o o o 5 8 o - o 5 10 o o o 5 7 o - o 5 11 o o o " + }, + { + "local_env": "P-62m\nGa (1a) [La][Mg][Mg][Mg][Ga]1[Mg][Mg]1.[Mg].[La].[La]\nGa (2d) [La]1[La][La]1[Mg][Ga]1[Mg][La]2[La]([Mg]1)[La]2\nLa (3f) [La][La]1([La])[Ga]2[Mg][Ga]3[Mg][Ga]1[Mg][Ga]1[La@@]([Ga]([Mg]2)[Mg]3)([Mg]1)[La]\nMg (3g) [La]1[La][La]2[Ga]3[Mg][Ga]([Mg]3)[La]3[Ga]2[Mg][Ga]1[La][La]3", + "composition": "Ga3La3Mg3", + "cif_symmetrized": "data_LaMgGa\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LaMgGa\n_chemical_formula_sum 'La3 Mg3 Ga3'\n_cell_volume 231.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.58 0.0 1.0\n Mg Mg1 3 0.0 0.24 0.5 1.0\n Ga Ga2 2 0.33 0.67 0.5 1.0\n Ga Ga3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaMgGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMgGa\n_chemical_formula_sum 'La3 Mg3 Ga3'\n_cell_volume 231.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La6 1 0.0 0.58 0.0 1.0\n La La7 1 0.42 0.42 0.0 1.0\n La La8 1 0.58 0.0 0.0 1.0\n Mg Mg0 1 0.0 0.24 0.5 1.0\n Mg Mg1 1 0.76 0.76 0.5 1.0\n Mg Mg2 1 0.24 0.0 0.5 1.0\n Ga Ga3 1 0.33 0.67 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.5 1.0\n Ga Ga5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.9\nLa 2 3.9 1 150\nMg 1 3.4 2 58 3 52\nMg 2 3.4 4 92 1 102\nMg 4 3.2 3 26 2 -157\nGa 5 2.9 4 30 2 109\nGa 5 2.9 6 30 2 -109\nGa 4 3.0 6 57 2 66", + "mbid": "mb-log-kvrh-01133", + "atom_sequences": "La La La Mg Mg Mg Ga Ga Ga", + "atom_sequences_plusplus": "La La La Mg Mg Mg Ga Ga Ga 7.6 7.6 4.63 90 90 120", + "crystal_text_llm": "7.6 7.6 4.6\n90 90 119\nLa\n0.00 0.58 0.00\nLa\n0.42 0.42 0.00\nLa\n0.58 0.00 0.00\nMg\n0.00 0.24 0.50\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50\nGa\n0.00 0.00 0.00", + "slices": "La La La Mg Mg Mg Ga Ga Ga 0 7 - o - 0 7 - o o 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 4 - o - 0 4 - o o 0 8 o + o 0 3 o o - 0 3 o o o 0 5 o + - 0 5 o + o 0 6 o o - 0 6 o o o 1 3 o o - 1 3 o o o 1 8 o o o 1 6 o o - 1 6 o o o 1 2 o + o 1 2 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 2 6 o - - 2 6 o - o 2 7 o o - 2 7 o o o 2 5 o o - 2 5 o o o 2 4 o - - 2 4 o - o 2 3 + o - 2 3 + o o 2 8 + o o 3 7 - o o 3 8 o o o 3 8 o o + 3 5 o o o 3 4 - - o 3 6 o o o 4 6 o o o 4 7 o o o 4 8 + + o 4 8 + + + 4 5 + + o 5 8 o o o 5 8 o o + 5 6 o - o 5 7 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Cu]\nO (4e) O=[Cu]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[Cu]O[Rb].[O][Rb].[Rb]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[O][Rb].[O]\nRb (4e) [Cu]O[Rb].[Rb]O[Rb].[O][Rb].[O]\nCu (4e) [O][Cu][O]", + "composition": "Cu4O8Rb12", + "cif_symmetrized": "data_Rb3CuO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.82\n_cell_length_b 9.8\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Rb3CuO2\n_chemical_formula_sum 'Rb12 Cu4 O8'\n_cell_volume 593.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.24 0.71 0.31 1.0\n Rb Rb1 4 0.25 0.03 0.5 1.0\n Rb Rb2 4 0.26 0.03 0.13 1.0\n Cu Cu3 4 0.29 0.18 0.83 1.0\n O O4 4 0.07 0.06 0.78 1.0\n O O5 4 0.49 0.7 0.12 1.0\n", + "cif_p1": "data_Rb3CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 9.44\n_cell_length_c 9.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3CuO2\n_chemical_formula_sum 'Rb12 Cu4 O8'\n_cell_volume 593.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.74 0.5 0.03 1.0\n Rb Rb13 1 0.76 0.0 0.53 1.0\n Rb Rb14 1 0.26 0.5 0.97 1.0\n Rb Rb15 1 0.24 1.0 0.47 1.0\n Rb Rb16 1 0.64 0.37 0.47 1.0\n Rb Rb17 1 0.86 0.13 0.97 1.0\n Rb Rb18 1 0.36 0.63 0.53 1.0\n Rb Rb19 1 0.14 0.87 0.03 1.0\n Rb Rb20 1 0.57 0.81 0.21 1.0\n Rb Rb21 1 0.93 0.69 0.71 1.0\n Rb Rb22 1 0.43 0.19 0.79 1.0\n Rb Rb23 1 0.07 0.31 0.29 1.0\n Cu Cu8 1 0.46 0.17 0.18 1.0\n Cu Cu9 1 0.04 0.33 0.68 1.0\n Cu Cu10 1 0.54 0.83 0.82 1.0\n Cu Cu11 1 0.96 0.67 0.32 1.0\n O O0 1 0.13 0.62 0.2 1.0\n O O1 1 0.37 0.88 0.7 1.0\n O O2 1 0.87 0.38 0.8 1.0\n O O3 1 0.63 0.12 0.3 1.0\n O O4 1 0.21 0.28 0.56 1.0\n O O5 1 0.71 0.78 0.94 1.0\n O O6 1 0.29 0.22 0.06 1.0\n O O7 1 0.79 0.72 0.44 1.0\n", + "zmatrix": "Rb\nRb 1 6.8\nRb 2 7.9 1 82\nRb 3 6.8 1 54 2 -180\nRb 2 3.9 1 39 3 -7\nRb 2 4.5 5 89 3 -32\nRb 5 3.5 4 13 3 31\nRb 4 4.5 7 89 1 32\nRb 7 3.6 8 37 1 41\nRb 5 3.7 7 69 3 -66\nRb 5 3.6 6 37 3 -41\nRb 7 3.7 5 69 9 82\nCu 1 3.3 5 50 12 -60\nCu 7 3.3 3 48 11 61\nCu 3 3.3 7 50 10 60\nCu 5 3.3 1 48 9 -61\nO 8 2.9 9 51 12 10\nO 15 1.8 4 11 7 -94\nO 6 2.9 11 51 10 -10\nO 13 1.8 2 11 5 94\nO 14 1.8 12 46 5 -25\nO 15 1.8 10 58 3 68\nO 13 1.8 12 58 1 -68\nO 16 1.8 10 46 7 25", + "mbid": "mb-log-kvrh-01136", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O 6.82 9.44 9.8 90 90 109", + "crystal_text_llm": "6.8 9.4 9.8\n90 90 109\nRb\n0.74 0.50 0.03\nRb\n0.76 0.00 0.53\nRb\n0.26 0.50 0.97\nRb\n0.24 1.00 0.47\nRb\n0.64 0.37 0.47\nRb\n0.86 0.13 0.97\nRb\n0.36 0.63 0.53\nRb\n0.14 0.87 0.03\nRb\n0.57 0.81 0.21\nRb\n0.93 0.69 0.71\nRb\n0.43 0.19 0.79\nRb\n0.07 0.31 0.29\nCu\n0.46 0.17 0.18\nCu\n0.04 0.33 0.68\nCu\n0.54 0.83 0.82\nCu\n0.96 0.67 0.32\nO\n0.13 0.62 0.20\nO\n0.37 0.88 0.70\nO\n0.87 0.38 0.80\nO\n0.63 0.12 0.30\nO\n0.21 0.28 0.56\nO\n0.71 0.78 0.94\nO\n0.29 0.22 0.06\nO\n0.79 0.72 0.44", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O 0 22 o o o 0 12 o o o 0 21 o o - 0 2 o o - 0 2 + o - 0 18 o o - 0 16 + o o 0 15 o o o 0 7 + o o 1 3 o - o 1 3 + - o 1 17 o - o 1 14 o - o 1 19 o o o 1 23 o - o 1 20 + o o 1 13 + o o 1 6 o - o 2 13 o o o 2 18 - o o 2 16 o o + 2 22 o o + 2 21 o o o 2 14 o o o 2 5 - o o 3 23 - o o 3 15 - o o 3 20 o + o 3 17 o o o 3 19 o + o 3 12 o + o 3 4 o + o 4 12 o o o 4 20 o o o 4 10 o o o 4 23 o o o 4 6 o o o 4 11 + o o 4 19 o o o 4 13 + o o 4 15 o o o 4 18 o o o 4 9 o o o 5 14 o - o 5 19 o o + 5 8 o - + 5 18 o o o 5 10 o o o 5 12 o o + 5 21 o - o 5 7 + - + 5 13 + o o 5 22 + o + 5 11 + o + 6 16 o o o 6 11 o o o 6 13 o o o 6 15 - o o 6 17 o o o 6 9 - o o 6 20 o o o 6 23 o o o 6 8 o o o 6 14 o o o 7 21 - o - 7 9 - o - 7 15 - o o 7 22 o + o 7 14 o o - 7 16 o o o 7 8 o o o 7 10 o + - 7 17 o o - 7 12 o + o 8 16 o o o 8 19 o + o 8 21 o o - 8 23 o o o 8 15 o o o 9 23 o o o 9 21 o o o 9 14 o o o 9 18 o o o 9 17 + o o 10 20 o o o 10 13 o o o 10 22 o o + 10 17 o - o 10 18 o o o 11 19 - o o 11 16 o o o 11 22 o o o 11 12 o o o 11 20 o o o 12 22 o o o 12 19 o o o 13 18 - o o 13 20 o o o 14 17 o o o 14 21 o o o 15 23 o o o 15 16 + o o " + }, + { + "local_env": "Ibam\nBe (2a) Cl[Be]Cl.[Cl].[Cl]\nCl (4j) [Be]Cl.[Be]", + "composition": "Be2Cl4", + "cif_symmetrized": "data_BeCl2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 5.74\n_cell_length_b 10.63\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be4 Cl8'\n_cell_volume 320.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.25 1.0\n Cl Cl1 8 0.19 0.1 0.0 1.0\n", + "cif_p1": "data_BeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.74\n_cell_length_c 6.59\n_cell_angle_alpha 115.82\n_cell_angle_beta 113.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be2 Cl4'\n_cell_volume 160.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.25 0.0 0.0 1.0\n Be Be1 1 0.75 0.0 0.0 1.0\n Cl Cl2 1 0.6 0.91 0.21 1.0\n Cl Cl3 1 0.4 0.09 0.79 1.0\n Cl Cl4 1 0.1 0.3 0.21 1.0\n Cl Cl5 1 0.9 0.7 0.79 1.0\n", + "zmatrix": "Be\nBe 1 2.6\nCl 2 4.9 1 75\nCl 1 4.8 2 106 3 -99\nCl 1 2.0 2 130 4 68\nCl 5 4.1 3 59 4 0", + "mbid": "mb-log-kvrh-01144", + "atom_sequences": "Be Be Cl Cl Cl Cl", + "atom_sequences_plusplus": "Be Be Cl Cl Cl Cl 5.25 5.74 6.59 115 113 90", + "crystal_text_llm": "5.2 5.7 6.6\n115 113 90\nBe\n0.25 0.00 0.00\nBe\n0.75 0.00 0.00\nCl\n0.60 0.91 0.21\nCl\n0.40 0.09 0.79\nCl\n0.10 0.30 0.21\nCl\n0.90 0.70 0.79", + "slices": "Be Be Cl Cl Cl Cl 0 5 - - - 0 4 o o o 0 2 o - o 0 3 o o - 1 2 o - o 1 3 o o - 1 5 o - - 1 4 + o o " + }, + { + "local_env": "P2_1/c\nAl (4e) Br[Al](Br)(Br)Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br.[Al]", + "composition": "Al4Br12", + "cif_symmetrized": "data_AlBr3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.91\n_cell_length_b 7.58\n_cell_length_c 11.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 98.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AlBr3\n_chemical_formula_sum 'Al4 Br12'\n_cell_volume 668.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.19 0.09 0.55 1.0\n Br Br1 4 0.08 0.56 0.86 1.0\n Br Br2 4 0.25 0.13 0.01 1.0\n Br Br3 4 0.39 0.58 0.16 1.0\n", + "cif_p1": "data_AlBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.91\n_cell_length_c 11.26\n_cell_angle_alpha 98.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBr3\n_chemical_formula_sum 'Al4 Br12'\n_cell_volume 668.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.09 0.81 0.45 1.0\n Al Al1 1 0.59 0.19 0.05 1.0\n Al Al2 1 0.91 0.19 0.55 1.0\n Al Al3 1 0.41 0.81 0.95 1.0\n Br Br4 1 0.92 0.61 0.34 1.0\n Br Br5 1 0.42 0.39 0.16 1.0\n Br Br6 1 0.08 0.39 0.66 1.0\n Br Br7 1 0.58 0.61 0.84 1.0\n Br Br8 1 0.37 0.75 0.49 1.0\n Br Br9 1 0.87 0.25 0.01 1.0\n Br Br10 1 0.63 0.25 0.51 1.0\n Br Br11 1 0.13 0.75 0.99 1.0\n Br Br12 1 0.06 0.08 0.36 1.0\n Br Br13 1 0.56 0.92 0.14 1.0\n Br Br14 1 0.94 0.92 0.64 1.0\n Br Br15 1 0.44 0.08 0.86 1.0\n", + "zmatrix": "Al\nAl 1 7.2\nAl 2 6.1 1 74\nAl 1 6.1 3 59 2 -180\nBr 3 4.3 2 53 1 -66\nBr 2 2.3 5 65 1 4\nBr 1 4.3 4 53 6 66\nBr 4 2.3 7 65 3 -4\nBr 1 2.3 7 74 6 -61\nBr 2 2.3 6 120 5 -26\nBr 3 2.3 5 74 8 61\nBr 4 2.3 8 120 7 26\nBr 7 3.9 6 46 11 -99\nBr 6 4.4 5 61 9 74\nBr 5 3.9 8 46 9 99\nBr 8 4.4 7 61 11 -74", + "mbid": "mb-log-kvrh-01150", + "atom_sequences": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br 7.58 7.91 11.26 98 90 90", + "crystal_text_llm": "7.6 7.9 11.3\n98 90 90\nAl\n0.09 0.81 0.45\nAl\n0.59 0.19 0.05\nAl\n0.91 0.19 0.55\nAl\n0.41 0.81 0.95\nBr\n0.92 0.61 0.34\nBr\n0.42 0.39 0.16\nBr\n0.08 0.39 0.66\nBr\n0.58 0.61 0.84\nBr\n0.37 0.75 0.49\nBr\n0.87 0.25 0.01\nBr\n0.63 0.25 0.51\nBr\n0.13 0.75 0.99\nBr\n0.06 0.08 0.36\nBr\n0.56 0.92 0.14\nBr\n0.94 0.92 0.64\nBr\n0.44 0.08 0.86", + "slices": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br 0 4 - o o 0 12 o + o 0 14 - o o 0 8 o o o 1 15 o o - 1 13 o - o 1 5 o o o 1 9 o o o 2 10 o o o 2 12 + o o 2 14 o - o 2 6 + o o 3 11 o o o 3 7 o o o 3 15 o + o 3 13 o o + " + }, + { + "local_env": "Pbam\nTi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Ti]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh@@]123[Rh@]45[Ti]6783[Ti]39%104[Ti]4%115[Rh@]51[Ti]1%12%132[Ti]2%1445[Rh@]41[Ti]7%13([Rh]63%11%122)[Rh@]89[Rh@@]%10%144\nRh (4g) [Ti]1234[Rh]5678[Rh@@]92[Ti]2%10%114[Rh@@]41[Rh]135[Ti]35%127[Rh@]76[Ti]69%11[Rh]9823[Rh]2%104[Rh@]15[Ti]%127692\nRh (4h) [Rh]12345[Ti]6789[Ti]%10%11%124[Ti]4%13%141[Ti]156([Rh@]7%104)[Rh@]48[Ti]563[Rh@]9%11[Rh@@]35[Ti]52([Rh@]%131[Rh@@]465)[Rh@]%12%143\nTi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Ti]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012", + "composition": "Rh10Ti6", + "cif_symmetrized": "data_Ti3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.42\n_cell_length_b 10.53\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Ti3Rh5\n_chemical_formula_sum 'Ti6 Rh10'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.16 0.64 0.5 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.1 0.24 0.0 1.0\n Rh Rh3 4 0.19 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ti3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 5.42\n_cell_length_c 10.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Rh5\n_chemical_formula_sum 'Ti6 Rh10'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.34 0.14 1.0\n Ti Ti3 1 0.5 0.66 0.86 1.0\n Ti Ti4 1 0.5 0.84 0.36 1.0\n Ti Ti5 1 0.5 0.16 0.64 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n Rh Rh10 1 0.0 0.6 0.26 1.0\n Rh Rh11 1 0.0 0.4 0.74 1.0\n Rh Rh12 1 0.5 0.31 0.39 1.0\n Rh Rh13 1 0.5 0.69 0.61 1.0\n Rh Rh14 1 0.5 0.81 0.11 1.0\n Rh Rh15 1 0.5 0.19 0.89 1.0\n", + "zmatrix": "Ti\nTi 1 5.9\nTi 1 3.2 2 46\nTi 2 4.4 3 124 1 152\nTi 2 3.2 3 53 4 58\nTi 2 3.2 4 53 5 101\nRh 6 2.7 2 54 3 -76\nRh 3 2.7 1 54 5 -52\nRh 1 2.5 3 53 7 12\nRh 4 2.6 2 54 6 -166\nRh 2 2.5 5 53 9 -39\nRh 2 2.5 6 53 10 -39\nRh 2 2.6 3 33 6 11\nRh 2 2.6 4 33 5 11\nRh 3 2.6 5 48 11 92\nRh 4 2.6 6 48 12 92", + "mbid": "mb-log-kvrh-01152", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 4.13 5.42 10.53 90 90 90", + "crystal_text_llm": "4.1 5.4 10.5\n90 90 90\nTi\n0.00 0.00 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.34 0.14\nTi\n0.50 0.66 0.86\nTi\n0.50 0.84 0.36\nTi\n0.50 0.16 0.64\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76\nRh\n0.00 0.60 0.26\nRh\n0.00 0.40 0.74\nRh\n0.50 0.31 0.39\nRh\n0.50 0.69 0.61\nRh\n0.50 0.81 0.11\nRh\n0.50 0.19 0.89", + "slices": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 14 - - o 0 14 o - o 0 15 - o - 0 15 o o - 0 9 o - - 0 7 o - o 0 7 o o o 0 8 o o o 0 2 o o o 0 2 - o o 0 3 o - - 0 3 - - - 1 12 - o o 1 12 o o o 1 13 - o o 1 13 o o o 1 11 o o o 1 6 o o o 1 6 o + o 1 10 o o o 1 4 o o o 1 4 - o o 1 5 o o o 1 5 - o o 2 8 o o o 2 8 + o o 2 7 o o o 2 7 + o o 2 10 o o o 2 10 + o o 2 15 o o - 2 14 o - o 2 14 o o o 2 12 o o o 3 11 o o o 3 11 + o o 3 7 o o + 3 7 + o + 3 9 o o o 3 9 + o o 3 15 o o o 3 15 o + o 3 13 o o o 3 14 o o + 4 10 o o o 4 10 + o o 4 8 o + o 4 8 + + o 4 6 o + o 4 6 + + o 4 14 o o o 4 13 o o o 4 12 o o o 4 12 o + o 5 6 o o o 5 6 + o o 5 9 o - o 5 9 + - o 5 11 o o o 5 11 + o o 5 13 o - o 5 13 o o o 5 12 o o o 5 15 o o o 6 13 - - o 6 13 o - o 6 12 - o o 6 12 o o o 6 9 o - o 6 8 o o o 7 15 - o - 7 15 o o - 7 14 - o o 7 14 o o o 7 11 o o - 7 10 o o o 8 14 - - o 8 14 o - o 8 12 - o o 8 12 o o o 8 10 o - o 8 10 o o o 9 13 - o o 9 13 o o o 9 15 - + o 9 15 o + o 9 11 o o o 9 11 o + o 10 12 - o o 10 12 o o o 10 14 - o o 10 14 o o o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o o o 12 13 o o o 14 15 o + - " + }, + { + "local_env": "Pbam\nAu (2a) [O][Au][O]\nRb (2c) [O][Rb].[O].[Au].[Au].[Au].[Au]\nRb (4g) [O][Rb].[O][Au].[Au].[Au].[Au].[Au]\nO (4g) [Rb][Au]O[Rb]\nAu (4h) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Rb].[Rb]\nRb (4h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]", + "composition": "Au6O4Rb10", + "cif_symmetrized": "data_Rb5Au3O2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 7.53\n_cell_length_b 14.58\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Rb5Au3O2\n_chemical_formula_sum 'Rb10 Au6 O4'\n_cell_volume 636.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.11 0.24 0.0 1.0\n Rb Rb1 4 0.17 0.9 0.5 1.0\n Rb Rb2 2 0.0 0.5 0.0 1.0\n Au Au3 4 0.15 0.64 0.5 1.0\n Au Au4 2 0.0 0.0 0.0 1.0\n O O5 4 0.17 0.89 0.0 1.0\n", + "cif_p1": "data_Rb5Au3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 7.53\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5Au3O2\n_chemical_formula_sum 'Rb10 Au6 O4'\n_cell_volume 636.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.5 0.17 0.9 1.0\n Rb Rb5 1 0.5 0.83 0.1 1.0\n Rb Rb6 1 0.0 0.0 0.5 1.0\n Rb Rb7 1 0.0 0.5 0.0 1.0\n Rb Rb8 1 0.0 0.11 0.24 1.0\n Rb Rb9 1 0.0 0.89 0.76 1.0\n Rb Rb10 1 0.0 0.61 0.26 1.0\n Rb Rb11 1 0.0 0.39 0.74 1.0\n Rb Rb12 1 0.5 0.33 0.4 1.0\n Rb Rb13 1 0.5 0.67 0.6 1.0\n Au Au14 1 0.5 0.15 0.64 1.0\n Au Au15 1 0.5 0.85 0.36 1.0\n Au Au16 1 0.5 0.65 0.86 1.0\n Au Au17 1 0.5 0.35 0.14 1.0\n Au Au18 1 0.0 0.5 0.5 1.0\n Au Au19 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.17 0.89 1.0\n O O1 1 0.0 0.83 0.11 1.0\n O O2 1 0.0 0.67 0.61 1.0\n O O3 1 0.0 0.33 0.39 1.0\n", + "zmatrix": "Rb\nRb 1 12.6\nRb 1 6.6 2 43\nRb 2 4.1 3 66 1 -174\nRb 3 4.0 4 15 2 -135\nRb 1 6.4 3 73 5 65\nRb 5 3.8 4 56 2 45\nRb 6 3.8 1 37 3 22\nRb 5 4.1 7 63 3 -53\nRb 9 4.0 6 23 8 -118\nAu 8 3.7 1 57 3 -32\nAu 7 3.7 2 57 10 13\nAu 1 3.6 6 29 10 72\nAu 2 3.6 5 29 9 72\nAu 10 3.5 9 56 8 -45\nAu 5 3.5 4 54 14 -100\nO 8 2.8 1 45 11 132\nO 7 2.8 2 45 4 -57\nO 15 2.0 6 2 8 180\nO 15 2.0 5 2 7 -180", + "mbid": "mb-log-kvrh-01156", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O 5.8 7.53 14.58 90 90 90", + "crystal_text_llm": "5.8 7.5 14.6\n90 90 90\nRb\n0.50 0.17 0.90\nRb\n0.50 0.83 0.10\nRb\n0.00 0.00 0.50\nRb\n0.00 0.50 0.00\nRb\n0.00 0.11 0.24\nRb\n0.00 0.89 0.76\nRb\n0.00 0.61 0.26\nRb\n0.00 0.39 0.74\nRb\n0.50 0.33 0.40\nRb\n0.50 0.67 0.60\nAu\n0.50 0.15 0.64\nAu\n0.50 0.85 0.36\nAu\n0.50 0.65 0.86\nAu\n0.50 0.35 0.14\nAu\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.00 0.17 0.89\nO\n0.00 0.83 0.11\nO\n0.00 0.67 0.61\nO\n0.00 0.33 0.39", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O 0 15 o o + 0 15 + o + 0 16 o o o 0 16 + o o 0 10 o o o 0 12 o o o 0 12 o - o 0 13 o o + 1 17 o o o 1 17 + o o 1 15 o + o 1 15 + + o 1 13 o o o 1 13 o + o 1 11 o o o 1 12 o o - 2 11 - - o 2 11 o - o 2 10 - o o 2 10 o o o 2 18 o - o 2 14 o - o 2 14 o o o 2 19 o o o 3 13 - o o 3 13 o o o 3 12 - o - 3 12 o o - 3 16 o o - 3 15 o o o 3 15 o + o 3 17 o o o 4 17 o - o 4 19 o o o 4 11 o - o 4 11 - - o 4 13 o o o 4 13 - o o 5 18 o o o 5 16 o + o 5 10 o + o 5 10 - + o 5 12 o o o 5 12 - o o 6 19 o o o 6 17 o o o 6 11 o o o 6 11 - o o 6 13 o o o 6 13 - o o 7 16 o o o 7 18 o o o 7 10 o o o 7 10 - o o 7 12 o o o 7 12 - o o 8 19 o o o 8 19 + o o 8 14 o o o 8 14 + o o 8 11 o - o 8 11 o o o 8 13 o o o 8 10 o o o 9 14 o o o 9 14 + o o 9 18 o o o 9 18 + o o 9 12 o o o 9 10 o + o 9 10 o o o 9 11 o o o 10 14 o o o 10 14 + o o 11 14 o o o 11 14 + o o 12 15 o + + 12 15 + + + 13 15 o o o 13 15 + o o 14 19 o o o 14 18 o o o 15 17 o - o 15 16 o o - " + }, + { + "local_env": "I4/mmm\nGe (2c) [Ge]1[U@]23[Ge][U@@]41[Ge@@]13[U@@]32[Ge][U@@]41[Ge]3\nU (2e) [Ge][U]([Te])([Te])([Ge])([Ge])[Ge].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U]3[Te][U@]41[Te][U@]13[U@]2([Te]4)[Te]1", + "composition": "Ge2Te2U2", + "cif_symmetrized": "data_UGeTe\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 17.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural UGeTe\n_chemical_formula_sum 'U4 Ge4 Te4'\n_cell_volume 296.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.0 0.12 1.0\n Ge Ge1 4 0.0 0.5 0.0 1.0\n Te Te2 4 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_UGeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.23\n_cell_angle_alpha 102.87\n_cell_angle_beta 102.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UGeTe\n_chemical_formula_sum 'U2 Ge2 Te2'\n_cell_volume 148.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.88 0.88 0.75 1.0\n U U5 1 0.12 0.12 0.25 1.0\n Ge Ge0 1 0.0 0.5 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.0 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n", + "zmatrix": "U\nU 1 5.3\nGe 2 3.0 1 110\nGe 3 2.9 2 61 1 102\nTe 1 3.1 2 36 3 149\nTe 2 3.1 1 36 5 -180", + "mbid": "mb-log-kvrh-01166", + "atom_sequences": "U U Ge Ge Te Te", + "atom_sequences_plusplus": "U U Ge Ge Te Te 4.11 4.11 9.23 102 102 90", + "crystal_text_llm": "4.1 4.1 9.2\n102 102 90\nU\n0.88 0.88 0.75\nU\n0.12 0.12 0.25\nGe\n0.00 0.50 0.00\nGe\n0.50 0.00 0.00\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37", + "slices": "U U Ge Ge Te Te 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o + + 0 3 + + + 0 2 + o + 0 2 + + + 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o - 2 4 - o - 2 5 o o o 2 5 - o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P6/mmm\nNa (1a) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nNa (1b) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nB (2d) [Pt]12[Pt]3[Pt@@]45[Pt@@]62[Pt@@]21[Pt@@]34[B@]562\nPt (6i) [Pt][Pt]123([Pt]4B1[Pt]4)[Pt]1[Pt]2B31", + "composition": "B2Na2Pt6", + "cif_symmetrized": "data_NaBPt3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NaBPt3\n_chemical_formula_sum 'Na2 B2 Pt6'\n_cell_volume 152.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n B B2 2 0.33 0.67 0.5 1.0\n Pt Pt3 6 0.0 0.5 0.24 1.0\n", + "cif_p1": "data_NaBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBPt3\n_chemical_formula_sum 'Na2 B2 Pt6'\n_cell_volume 152.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n Pt Pt4 1 0.5 0.5 0.76 1.0\n Pt Pt5 1 0.0 0.5 0.76 1.0\n Pt Pt6 1 0.5 0.0 0.76 1.0\n Pt Pt7 1 0.0 0.5 0.24 1.0\n Pt Pt8 1 0.5 0.5 0.24 1.0\n Pt Pt9 1 0.5 0.0 0.24 1.0\n", + "zmatrix": "Na\nNa 1 2.8\nB 1 3.2 2 90\nB 1 3.2 3 60 2 -90\nPt 3 2.2 4 41 1 -90\nPt 4 2.2 5 81 1 70\nPt 3 2.2 5 81 1 -70\nPt 4 2.2 6 83 2 42\nPt 3 2.2 4 41 8 44\nPt 3 2.2 9 81 7 70", + "mbid": "mb-log-kvrh-01167", + "atom_sequences": "Na Na B B Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Na Na B B Pt Pt Pt Pt Pt Pt 5.61 5.61 5.57 90 90 120", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 119\nNa\n0.00 0.00 0.50\nNa\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50\nPt\n0.50 0.50 0.76\nPt\n0.00 0.50 0.76\nPt\n0.50 0.00 0.76\nPt\n0.00 0.50 0.24\nPt\n0.50 0.50 0.24\nPt\n0.50 0.00 0.24", + "slices": "Na Na B B Pt Pt Pt Pt Pt Pt 0 8 - - o 0 8 o o o 0 4 - - o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 7 o o o 0 7 o - o 0 9 - o o 0 9 o o o 0 5 o o o 0 5 o - o 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 4 - - - 1 4 o o - 1 8 - - o 1 8 o o o 1 5 o o - 1 5 o - - 1 6 - o - 1 6 o o - 1 7 o o o 1 7 o - o 1 9 - o o 1 9 o o o 2 8 o o o 2 4 o o o 2 9 o o o 2 6 o o o 2 7 + o o 2 5 + o o 3 7 o o o 3 5 o o o 3 8 o o o 3 4 o o o 3 9 o + o 3 6 o + o " + }, + { + "local_env": "P2/c\nEr (2e) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nTa (2f) [O][Ta]([O])([O])([O])([O])[O]\nO (4g) [Er]O[Ta].[Er]\nO (4g) [Er]O[Ta]12O[Er]O[Ta](O1)O2", + "composition": "Er2O8Ta2", + "cif_symmetrized": "data_ErTaO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.12\n_cell_length_b 5.49\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ErTaO4\n_chemical_formula_sum 'Er2 Ta2 O8'\n_cell_volume 148.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.23 0.75 1.0\n Ta Ta1 2 0.5 0.31 0.25 1.0\n O O2 4 0.25 0.08 0.1 1.0\n O O3 4 0.27 0.43 0.5 1.0\n", + "cif_p1": "data_ErTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.31\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTaO4\n_chemical_formula_sum 'Er2 Ta2 O8'\n_cell_volume 148.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er8 1 0.0 0.75 0.77 1.0\n Er Er9 1 0.0 0.25 0.23 1.0\n Ta Ta10 1 0.5 0.25 0.69 1.0\n Ta Ta11 1 0.5 0.75 0.31 1.0\n O O0 1 0.73 0.0 0.57 1.0\n O O1 1 0.27 0.5 0.57 1.0\n O O2 1 0.27 1.0 0.43 1.0\n O O3 1 0.73 0.5 0.43 1.0\n O O4 1 0.25 0.6 0.08 1.0\n O O5 1 0.75 0.9 0.08 1.0\n O O6 1 0.75 0.4 0.92 1.0\n O O7 1 0.25 0.1 0.92 1.0\n", + "zmatrix": "Er\nEr 1 4.0\nTa 2 3.6 1 62\nTa 3 3.4 2 60 1 -67\nO 3 2.0 4 110 2 94\nO 3 2.0 4 38 1 24\nO 4 2.0 1 43 6 173\nO 4 2.0 3 38 6 -180\nO 4 1.9 2 36 6 -163\nO 4 1.9 8 95 9 -103\nO 3 1.9 8 82 5 96\nO 3 1.9 6 95 11 103", + "mbid": "mb-log-kvrh-01184", + "atom_sequences": "Er Er Ta Ta O O O O O O O O", + "atom_sequences_plusplus": "Er Er Ta Ta O O O O O O O O 5.12 5.31 5.49 90 90 96", + "crystal_text_llm": "5.1 5.3 5.5\n90 90 96\nEr\n0.00 0.75 0.77\nEr\n0.00 0.25 0.23\nTa\n0.50 0.25 0.69\nTa\n0.50 0.75 0.31\nO\n0.73 0.00 0.57\nO\n0.27 0.50 0.57\nO\n0.27 1.00 0.43\nO\n0.73 0.50 0.43\nO\n0.25 0.60 0.08\nO\n0.75 0.90 0.08\nO\n0.75 0.40 0.92\nO\n0.25 0.10 0.92", + "slices": "Er Er Ta Ta O O O O O O O O 0 7 - o o 0 10 - o o 0 4 - + o 0 9 - o + 0 5 o o o 0 8 o o + 0 6 o o o 0 11 o + o 1 9 - - o 1 4 - o o 1 10 - o - 1 7 - o o 1 11 o o - 1 6 o - o 1 8 o o o 1 5 o o o 2 6 o - o 2 11 o o o 2 5 o o o 2 4 o o o 2 7 o o o 2 10 o o o 3 8 o o o 3 5 o o o 3 6 o o o 3 7 o o o 3 9 o o o 3 4 o + o 4 6 o - o 5 7 o o o " + }, + { + "local_env": "C2/c\nP (2e) [Be][P]([P])([P])[Be]\nP (2e) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nBe (4f) [P][Be][P].[P].[P]\nBe (4f) [P][Be][P].[P].[P]", + "composition": "Be8P16", + "cif_symmetrized": "data_BeP2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.06\n_cell_length_b 10.06\n_cell_length_c 7.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BeP2\n_chemical_formula_sum 'Be16 P32'\n_cell_volume 761.65\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.08 0.31 0.08 1.0\n Be Be1 8 0.17 0.06 0.43 1.0\n P P2 8 0.08 0.19 0.58 1.0\n P P3 8 0.17 0.44 0.92 1.0\n P P4 8 0.25 0.19 0.25 1.0\n P P5 4 0.0 0.06 0.75 1.0\n P P6 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_BeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.94\n_cell_angle_alpha 102.91\n_cell_angle_beta 102.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeP2\n_chemical_formula_sum 'Be8 P16'\n_cell_volume 380.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.29 0.05 0.18 1.0\n Be Be1 1 0.29 0.54 0.17 1.0\n Be Be2 1 0.83 0.33 0.33 1.0\n Be Be3 1 0.83 0.83 0.32 1.0\n Be Be4 1 0.67 0.17 0.67 1.0\n Be Be5 1 0.17 0.17 0.68 1.0\n Be Be6 1 0.46 0.71 0.83 1.0\n Be Be7 1 0.95 0.71 0.82 1.0\n P P8 1 0.12 0.88 0.5 1.0\n P P9 1 0.63 0.88 0.5 1.0\n P P10 1 0.12 0.37 0.5 1.0\n P P11 1 0.63 0.37 0.5 1.0\n P P12 1 0.33 0.83 0.33 1.0\n P P13 1 0.33 0.34 0.33 1.0\n P P14 1 0.79 0.54 0.17 1.0\n P P15 1 0.79 0.04 0.17 1.0\n P P16 1 0.66 0.67 0.67 1.0\n P P17 1 0.17 0.67 0.67 1.0\n P P18 1 0.46 0.21 0.83 1.0\n P P19 1 0.49 0.51 0.0 1.0\n P P20 1 0.0 0.5 1.0 1.0\n P P21 1 0.5 1.0 0.0 1.0\n P P22 1 0.96 0.21 0.83 1.0\n P P23 1 0.01 0.99 0.0 1.0\n", + "zmatrix": "Be\nBe 1 3.5\nBe 2 4.1 1 65\nBe 3 3.5 2 65 1 -180\nBe 3 3.7 1 64 2 112\nBe 5 3.5 1 65 2 90\nBe 5 4.1 6 65 2 65\nBe 7 3.5 3 49 5 97\nP 2 3.6 7 46 4 -109\nP 4 2.2 8 58 2 50\nP 6 2.2 1 58 7 50\nP 5 2.2 3 33 8 70\nP 2 2.1 10 36 9 35\nP 2 2.1 1 34 12 -37\nP 3 2.1 4 34 12 127\nP 3 2.1 12 108 15 -123\nP 7 2.1 8 34 12 -37\nP 7 2.1 11 36 9 35\nP 5 2.1 6 34 12 127\nP 2 2.2 15 36 13 121\nP 18 3.5 6 59 11 142\nP 20 3.5 13 60 4 -70\nP 5 2.1 12 108 19 -123\nP 22 3.5 13 60 9 -37", + "mbid": "mb-log-kvrh-01199", + "atom_sequences": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P 7.11 7.11 7.94 102 102 90", + "crystal_text_llm": "7.1 7.1 7.9\n102 102 89\nBe\n0.29 0.05 0.18\nBe\n0.29 0.54 0.17\nBe\n0.83 0.33 0.33\nBe\n0.83 0.83 0.32\nBe\n0.67 0.17 0.67\nBe\n0.17 0.17 0.68\nBe\n0.46 0.71 0.83\nBe\n0.95 0.71 0.82\nP\n0.12 0.88 0.50\nP\n0.63 0.88 0.50\nP\n0.12 0.37 0.50\nP\n0.63 0.37 0.50\nP\n0.33 0.83 0.33\nP\n0.33 0.34 0.33\nP\n0.79 0.54 0.17\nP\n0.79 0.04 0.17\nP\n0.66 0.67 0.67\nP\n0.17 0.67 0.67\nP\n0.46 0.21 0.83\nP\n0.49 0.51 0.00\nP\n0.00 0.50 1.00\nP\n0.50 1.00 0.00\nP\n0.96 0.21 0.83\nP\n0.01 0.99 0.00", + "slices": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P 0 23 o - o 0 21 o - o 0 12 o - o 0 13 o o o 1 20 o o - 1 19 o o o 1 13 o o o 1 12 o o o 2 15 o o o 2 14 o o o 2 11 o o o 2 10 + o o 3 14 o o o 3 15 o + o 3 9 o o o 3 8 + o o 4 9 o - o 4 11 o o o 4 18 o o o 4 22 o o o 5 8 o - o 5 10 o o o 5 22 - o o 5 18 o o o 6 17 o o o 6 16 o o o 6 19 o o + 6 21 o o + 7 16 o o o 7 17 + o o 7 20 + o o 7 23 + o + 8 12 o o o 8 17 o o o 9 12 o o o 9 16 o o o 10 13 o o o 10 17 o o o 11 13 o o o 11 16 o o o 14 19 o o o 14 20 + o - 15 21 o - o 15 23 + - o 18 21 o - + 18 19 o o + 20 22 - o o 22 23 + - + " + }, + { + "local_env": "Pbam\nGe (4g) [As][Ge]([As])([As])[As]\nAs (4g) [Ge][As]([As])[As]\nAs (4g) [Ge][As]([Ge])[Ge]\nGe (4h) [As][Ge]([As])([As])[As]\nAs (4h) [Ge][As]([As])[As]\nAs (4h) [Ge][As]([Ge])[Ge]", + "composition": "As16Ge8", + "cif_symmetrized": "data_GeAs2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 10.66\n_cell_length_b 15.53\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural GeAs2\n_chemical_formula_sum 'Ge8 As16'\n_cell_volume 624.73\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.08 0.65 0.0 1.0\n Ge Ge1 4 0.21 0.27 0.5 1.0\n As As2 4 0.06 0.4 0.5 1.0\n As As3 4 0.12 0.12 0.5 1.0\n As As4 4 0.15 0.8 0.0 1.0\n As As5 4 0.24 0.05 0.0 1.0\n", + "cif_p1": "data_GeAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 10.66\n_cell_length_c 15.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAs2\n_chemical_formula_sum 'Ge8 As16'\n_cell_volume 624.73\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.58 0.85 1.0\n Ge Ge1 1 0.0 0.42 0.15 1.0\n Ge Ge2 1 0.0 0.08 0.65 1.0\n Ge Ge3 1 0.0 0.92 0.35 1.0\n Ge Ge4 1 0.5 0.79 0.73 1.0\n Ge Ge5 1 0.5 0.21 0.27 1.0\n Ge Ge6 1 0.5 0.29 0.77 1.0\n Ge Ge7 1 0.5 0.71 0.23 1.0\n As As8 1 0.0 0.65 0.7 1.0\n As As9 1 0.0 0.35 0.3 1.0\n As As10 1 0.0 0.15 0.8 1.0\n As As11 1 0.0 0.85 0.2 1.0\n As As12 1 0.0 0.76 0.95 1.0\n As As13 1 0.0 0.24 0.05 1.0\n As As14 1 0.0 0.26 0.55 1.0\n As As15 1 0.0 0.74 0.45 1.0\n As As16 1 0.5 0.88 0.88 1.0\n As As17 1 0.5 0.12 0.12 1.0\n As As18 1 0.5 0.38 0.62 1.0\n As As19 1 0.5 0.62 0.38 1.0\n As As20 1 0.5 0.94 0.6 1.0\n As As21 1 0.5 0.06 0.4 1.0\n As As22 1 0.5 0.44 0.9 1.0\n As As23 1 0.5 0.56 0.1 1.0\n", + "zmatrix": "Ge\nGe 1 11.0\nGe 1 6.2 2 51\nGe 2 6.2 1 51 3 180\nGe 1 3.5 4 40 3 123\nGe 2 3.5 3 40 4 123\nGe 3 3.5 1 34 5 70\nGe 4 3.5 2 34 6 70\nAs 1 2.5 5 45 7 -79\nAs 2 2.5 6 45 8 -79\nAs 3 2.5 7 45 1 -67\nAs 4 2.5 8 45 2 -67\nAs 1 2.5 5 79 9 -133\nAs 2 2.5 6 79 10 -133\nAs 3 2.5 7 79 10 -13\nAs 4 2.5 8 79 9 -13\nAs 13 2.5 5 40 1 155\nAs 14 2.5 6 40 2 155\nAs 15 2.5 7 40 9 60\nAs 16 2.5 8 40 10 60\nAs 5 2.5 16 51 9 -155\nAs 6 2.5 15 51 10 -155\nAs 1 2.5 7 41 11 109\nAs 2 2.5 8 41 12 109", + "mbid": "mb-log-kvrh-01203", + "atom_sequences": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As 3.77 10.66 15.53 90 90 90", + "crystal_text_llm": "3.8 10.7 15.5\n90 90 90\nGe\n0.00 0.58 0.85\nGe\n0.00 0.42 0.15\nGe\n0.00 0.08 0.65\nGe\n0.00 0.92 0.35\nGe\n0.50 0.79 0.73\nGe\n0.50 0.21 0.27\nGe\n0.50 0.29 0.77\nGe\n0.50 0.71 0.23\nAs\n0.00 0.65 0.70\nAs\n0.00 0.35 0.30\nAs\n0.00 0.15 0.80\nAs\n0.00 0.85 0.20\nAs\n0.00 0.76 0.95\nAs\n0.00 0.24 0.05\nAs\n0.00 0.26 0.55\nAs\n0.00 0.74 0.45\nAs\n0.50 0.88 0.88\nAs\n0.50 0.12 0.12\nAs\n0.50 0.38 0.62\nAs\n0.50 0.62 0.38\nAs\n0.50 0.94 0.60\nAs\n0.50 0.06 0.40\nAs\n0.50 0.44 0.90\nAs\n0.50 0.56 0.10", + "slices": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As 0 22 - o o 0 22 o o o 0 8 o o o 0 12 o o o 1 23 - o o 1 23 o o o 1 13 o o o 1 9 o o o 2 20 - - o 2 20 o - o 2 14 o o o 2 10 o o o 3 21 - + o 3 21 o + o 3 11 o o o 3 15 o o o 4 8 o o o 4 8 + o o 4 20 o o o 4 16 o o o 5 9 o o o 5 9 + o o 5 17 o o o 5 21 o o o 6 10 o o o 6 10 + o o 6 18 o o o 6 22 o o o 7 11 o o o 7 11 + o o 7 23 o o o 7 19 o o o 12 16 - o o 12 16 o o o 13 17 - o o 13 17 o o o 14 18 - o o 14 18 o o o 15 19 - o o 15 19 o o o " + }, + { + "local_env": "P6_3/mcm\nTi (4d) [Ti]12345[Ti]6789[Si]%10%113[Ti]3%128[Si]8%132[Ti]2%14%151[Si]1%164[Ti]49([Si]956[Ti]5%151[Si@@]2([Ti]%10%128%14)[Ti@]%1195)[Si@@]73[Ti@]%13%164\nSi (6g) [Si]123[Ti]456[Ti]7892[Ti]2%10%111[Ti]1%1234[Ti]34%135[Ti]5%1467[Ti]678%11[Si]82[Ti]%1013([Si]9%12456)[Ti]%13%1478\nTi (6g) [Si][Ti]1234[Si]5[Ti@]67[Si@@]82[Ti@]29[Si]1[Ti]142[Si@@]23[Ti@]56[Ti@@]12[Ti@]789", + "composition": "Si6Ti10", + "cif_symmetrized": "data_Ti5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Ti5Si3\n_chemical_formula_sum 'Ti10 Si6'\n_cell_volume 247.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.25 0.25 1.0\n Ti Ti1 4 0.33 0.67 0.0 1.0\n Si Si2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Ti5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Si3\n_chemical_formula_sum 'Ti10 Si6'\n_cell_volume 247.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Ti Ti10 1 0.25 0.0 0.25 1.0\n Ti Ti11 1 0.25 0.25 0.75 1.0\n Ti Ti12 1 0.0 0.75 0.75 1.0\n Ti Ti13 1 0.0 0.25 0.25 1.0\n Ti Ti14 1 0.75 0.75 0.25 1.0\n Ti Ti15 1 0.75 0.0 0.75 1.0\n Si Si0 1 0.61 0.0 0.25 1.0\n Si Si1 1 0.61 0.61 0.75 1.0\n Si Si2 1 0.0 0.39 0.75 1.0\n Si Si3 1 0.0 0.61 0.25 1.0\n Si Si4 1 0.39 0.39 0.25 1.0\n Si Si5 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 5.0\nTi 2 2.6 1 59\nTi 1 2.6 2 59 3 180\nTi 2 3.1 3 66 1 79\nTi 2 3.1 4 46 5 -59\nTi 4 3.1 1 114 6 -120\nTi 1 3.1 4 66 6 38\nTi 1 3.1 4 66 2 -41\nTi 2 3.1 5 93 3 -115\nSi 3 2.6 2 61 5 -61\nSi 4 2.6 2 35 6 88\nSi 6 2.6 4 54 7 16\nSi 1 2.6 4 61 8 61\nSi 8 2.6 5 51 2 25\nSi 6 2.6 2 54 10 -16", + "mbid": "mb-log-kvrh-01205", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si 7.47 7.47 5.13 90 90 120", + "crystal_text_llm": "7.5 7.5 5.1\n90 90 120\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nTi\n0.25 0.00 0.25\nTi\n0.25 0.25 0.75\nTi\n0.00 0.75 0.75\nTi\n0.00 0.25 0.25\nTi\n0.75 0.75 0.25\nTi\n0.75 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.61 0.61 0.75\nSi\n0.00 0.39 0.75\nSi\n0.00 0.61 0.25\nSi\n0.39 0.39 0.25\nSi\n0.39 0.00 0.75", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si 0 12 o o - 0 7 o o o 0 13 o o o 0 15 o + - 0 6 o o - 0 4 o + o 0 11 o o - 0 5 o o - 0 14 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 10 o + o 0 8 o o o 1 4 o o o 1 15 o o o 1 5 o o o 1 14 o o o 1 8 o o o 1 11 o o o 1 7 + o o 1 10 o o o 1 9 o o o 1 13 + o o 1 2 o o o 1 2 o o + 1 12 + o o 1 6 + o o 2 15 o o - 2 5 o o - 2 4 o o o 2 11 o o - 2 14 o o o 2 8 o o o 2 9 o o - 2 7 + o o 2 10 o o o 2 12 + o - 2 6 + o - 2 13 + o o 3 7 o o o 3 13 o o o 3 12 o o o 3 4 o + o 3 15 o + o 3 6 o o o 3 14 o o o 3 11 o o o 3 5 o o o 3 10 o + o 3 8 o o o 3 9 o + o 4 6 o - - 4 6 o - o 4 13 o - o 4 8 - - o 4 5 o o - 4 5 o o o 4 14 o o o 4 7 o o o 4 15 o o - 4 15 o o o 4 10 o o o 5 9 - o o 5 7 o o o 5 7 o o + 5 12 o o o 5 15 o o o 5 6 o - o 5 14 o o o 5 14 o o + 5 11 o o o 6 11 - o o 6 8 - o o 6 8 - o + 6 9 - + o 6 13 o o o 6 13 o o + 6 12 o o o 6 15 o + o 7 9 - o - 7 9 - o o 7 10 - o o 7 12 o o - 7 12 o o o 7 13 o o o 7 8 - - o 7 14 o o o 8 11 o o - 8 11 o o o 8 14 o o o 8 9 o + - 8 9 o + o 8 10 o + o 8 13 + o o 9 10 o o o 9 10 o o + 9 15 o o o 9 11 o - o 9 12 + o o 10 15 o o - 10 15 o o o 11 14 o o o 11 14 o o + 12 13 o o o 12 13 o o + " + }, + { + "local_env": "I4/mcm\nRu (2a) [Sn][Sn]1[Mg][Ru]231([Sn][Sn]2)[Mg][Sn]3[Sn].[Sn][Sn]\nMg (2c) [Sn]1=[Sn][Ru]234[Mg][Ru]1([Sn]=[Sn]4)([Sn]=[Sn]3)[Sn]=[Sn]2\nSn (8l) [Sn][Mg][Ru@]12[Sn][Sn][Ru@]3([Sn]1)[Sn@]2([Sn])[Mg]3", + "composition": "Mg2Ru2Sn8", + "cif_symmetrized": "data_MgSn4Ru\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 11.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural MgSn4Ru\n_chemical_formula_sum 'Mg4 Sn16 Ru4'\n_cell_volume 533.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Sn Sn1 16 0.16 0.34 0.36 1.0\n Ru Ru2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_MgSn4Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 7.47\n_cell_angle_alpha 117.25\n_cell_angle_beta 117.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSn4Ru\n_chemical_formula_sum 'Mg2 Sn8 Ru2'\n_cell_volume 266.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sn Sn4 1 0.52 0.71 0.72 1.0\n Sn Sn5 1 0.02 0.52 0.72 1.0\n Sn Sn6 1 0.71 0.21 0.72 1.0\n Sn Sn7 1 0.29 0.79 0.28 1.0\n Sn Sn8 1 0.98 0.48 0.28 1.0\n Sn Sn9 1 0.48 0.29 0.28 1.0\n Sn Sn10 1 0.79 0.98 0.28 1.0\n Sn Sn11 1 0.21 0.02 0.72 1.0\n Ru Ru2 1 0.75 0.75 0.5 1.0\n Ru Ru3 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 4.8\nSn 1 4.8 2 60\nSn 3 3.7 2 68 1 154\nSn 3 3.7 2 68 4 100\nSn 1 3.0 3 42 2 97\nSn 1 3.0 6 117 3 -37\nSn 2 3.0 1 37 3 -43\nSn 1 3.0 6 74 7 -62\nSn 5 3.7 4 45 2 -90\nRu 1 2.8 9 58 3 -21\nRu 2 2.8 10 32 8 -35", + "mbid": "mb-log-kvrh-01224", + "atom_sequences": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru", + "atom_sequences_plusplus": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 6.84 6.84 7.47 117 117 90", + "crystal_text_llm": "6.8 6.8 7.5\n117 117 90\nMg\n0.50 0.50 0.00\nMg\n0.00 0.00 0.00\nSn\n0.52 0.71 0.72\nSn\n0.02 0.52 0.72\nSn\n0.71 0.21 0.72\nSn\n0.29 0.79 0.28\nSn\n0.98 0.48 0.28\nSn\n0.48 0.29 0.28\nSn\n0.79 0.98 0.28\nSn\n0.21 0.02 0.72\nRu\n0.75 0.75 0.50\nRu\n0.25 0.25 0.50", + "slices": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 0 11 o o - 0 9 o o - 0 3 o o - 0 2 o o - 0 5 o o o 0 4 o o - 0 7 o o o 0 6 o o o 0 8 o o o 0 10 o o o 1 10 - - - 1 8 - - o 1 2 - - - 1 4 - o - 1 6 - o o 1 3 o - - 1 5 o - o 1 7 o o o 1 9 o o - 1 11 o o o 2 6 - o o 2 11 o o o 2 5 o o o 2 9 o + o 2 7 o o o 2 10 o o o 2 8 o o + 3 7 - o o 3 6 - o o 3 8 - - o 3 4 - o o 3 10 - o o 3 11 o o o 3 5 o o + 4 5 o - o 4 11 o o o 4 7 o o o 4 10 o - o 4 8 o - o 4 6 o o + 5 6 - o o 5 11 o + o 5 9 o + o 5 10 o o o 6 10 o o o 6 11 + o o 6 9 + + o 7 9 o o - 7 11 o o o 7 8 o - o 7 10 o o o 8 10 o o o 8 11 + + o 8 9 + + o 9 10 - - o 9 11 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Hf]81[Mn]193[Hf]3%10%114[Mn]425[Hf]2573[Mn]368[Si]1%1042[Mn]9%1153\nHf (4c) [Mn]12[Si@]34[Mn]5[Mn@]63[Si@@]37[Hf]89%104[Si]4%112[Hf]2%121[Mn@]1([Si@@]582)[Hf]4%12([Mn]3%11)[Si@@]%101[Mn@@]679\nMn (4c) [Si]1234[Hf]567[Hf]891[Hf]1%102[Mn]2%114[Mn]4%12%13%14%153[Si]3%166[Hf]658[Si]91%12[Mn]1%10%13[Hf]5%14%166[Hf]7243[Si]%11%1515", + "composition": "Hf4Mn4Si4", + "cif_symmetrized": "data_HfMnSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.5\n_cell_length_b 3.68\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfMnSi\n_chemical_formula_sum 'Hf4 Mn4 Si4'\n_cell_volume 180.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.03 0.75 0.68 1.0\n Mn Mn1 4 0.14 0.75 0.06 1.0\n Si Si2 4 0.23 0.25 0.88 1.0\n", + "cif_p1": "data_HfMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.5\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnSi\n_chemical_formula_sum 'Hf4 Mn4 Si4'\n_cell_volume 180.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.53 0.18 1.0\n Hf Hf1 1 0.75 0.03 0.32 1.0\n Hf Hf2 1 0.25 0.47 0.82 1.0\n Hf Hf3 1 0.25 0.97 0.68 1.0\n Mn Mn4 1 0.75 0.14 0.94 1.0\n Mn Mn5 1 0.75 0.64 0.56 1.0\n Mn Mn6 1 0.25 0.86 0.06 1.0\n Mn Mn7 1 0.25 0.36 0.44 1.0\n Si Si8 1 0.75 0.77 0.88 1.0\n Si Si9 1 0.75 0.27 0.62 1.0\n Si Si10 1 0.25 0.23 0.12 1.0\n Si Si11 1 0.25 0.73 0.38 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 2 5.1 1 72\nHf 3 3.4 1 69 2 -180\nMn 3 3.0 2 65 4 -139\nMn 3 2.9 4 55 1 29\nMn 1 3.0 6 96 4 6\nMn 6 2.8 1 60 2 -50\nSi 6 2.5 4 58 3 -65\nSi 8 2.4 6 56 5 -25\nSi 8 2.5 2 58 1 65\nSi 6 2.4 8 56 7 25", + "mbid": "mb-log-kvrh-01226", + "atom_sequences": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si 3.68 6.5 7.58 90 90 90", + "crystal_text_llm": "3.7 6.5 7.6\n90 90 90\nHf\n0.75 0.53 0.18\nHf\n0.75 0.03 0.32\nHf\n0.25 0.47 0.82\nHf\n0.25 0.97 0.68\nMn\n0.75 0.14 0.94\nMn\n0.75 0.64 0.56\nMn\n0.25 0.86 0.06\nMn\n0.25 0.36 0.44\nSi\n0.75 0.77 0.88\nSi\n0.75 0.27 0.62\nSi\n0.25 0.23 0.12\nSi\n0.25 0.73 0.38", + "slices": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si 0 10 o o o 0 10 + o o 0 2 o o - 0 2 + o - 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 11 o o o 0 11 + o o 0 4 o o - 0 8 o o - 0 5 o o o 1 6 o - o 1 6 + - o 1 11 o - o 1 11 + - o 1 3 o - o 1 3 + - o 1 10 o o o 1 10 + o o 1 7 o o o 1 7 + o o 1 5 o - o 1 4 o o - 1 9 o o o 2 9 - o o 2 9 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 7 o o o 2 10 o o + 2 6 o o + 3 5 - o o 3 5 o o o 3 8 - o o 3 8 o o o 3 9 - + o 3 9 o + o 3 4 - + o 3 4 o + o 3 11 o o o 3 6 o o + 3 7 o + o 4 6 o - + 4 6 + - + 4 10 o o + 4 10 + o + 4 8 o - o 4 9 o o o 5 7 o o o 5 7 + o o 5 11 o o o 5 11 + o o 5 9 o o o 5 8 o o o 6 8 - o - 6 8 o o - 6 11 o o o 6 10 o + o 7 9 - o o 7 9 o o o 7 10 o o o 7 11 o o o " + }, + { + "local_env": "I-4\nZn (1a) [Se][Zn]([Se])([Se])[Se]\nAl (1b) [Se][Al]([Se])([Se])[Se]\nAl (1d) [Se][Al]([Se])([Se])[Se]\nSe (4g) [Al][Se][Al].[Zn]", + "composition": "Al2Se4Zn", + "cif_symmetrized": "data_Al2ZnSe4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 10.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Al2ZnSe4\n_chemical_formula_sum 'Al4 Zn2 Se8'\n_cell_volume 348.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Al Al1 2 0.0 0.5 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.24 0.25 0.37 1.0\n", + "cif_p1": "data_Al2ZnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.79\n_cell_angle_alpha 114.51\n_cell_angle_beta 114.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnSe4\n_chemical_formula_sum 'Al2 Zn1 Se4'\n_cell_volume 174.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.39 0.38 0.26 1.0\n Se Se4 1 0.12 0.61 0.74 1.0\n Se Se5 1 0.62 0.13 0.74 1.0\n Se Se6 1 0.87 0.88 0.26 1.0\n", + "zmatrix": "Al\nAl 1 3.9\nZn 1 3.9 2 61\nSe 1 2.4 2 36 3 39\nSe 1 2.4 4 107 3 60\nSe 4 3.8 5 61 3 -91\nSe 2 2.4 4 107 1 63", + "mbid": "mb-log-kvrh-01228", + "atom_sequences": "Al Al Zn Se Se Se Se", + "atom_sequences_plusplus": "Al Al Zn Se Se Se Se 5.63 5.63 6.79 114 114 90", + "crystal_text_llm": "5.6 5.6 6.8\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nSe\n0.39 0.38 0.26\nSe\n0.12 0.61 0.74\nSe\n0.62 0.13 0.74\nSe\n0.87 0.88 0.26", + "slices": "Al Al Zn Se Se Se Se 0 4 o o o 0 6 - o o 0 3 o o o 0 5 o + o 1 3 o o o 1 4 o o - 1 5 o o - 1 6 o o o 2 6 - - o 2 5 - o - 2 4 o - - 2 3 o o o " + }, + { + "local_env": "P4_2/nmc\nMo (2a) [N][Mo]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][Mo][N]([Li])([Li])[Li].[Li][Li]", + "composition": "Li12Mo2N8", + "cif_symmetrized": "data_Li6MoN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.7\n_cell_length_b 6.7\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6MoN4\n_chemical_formula_sum 'Li12 Mo2 N8'\n_cell_volume 221.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.21 0.21 0.5 1.0\n Li Li1 4 0.0 0.5 0.42 1.0\n Mo Mo2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.24 0.2 1.0\n", + "cif_p1": "data_Li6MoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MoN4\n_chemical_formula_sum 'Li12 Mo2 N8'\n_cell_volume 221.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.04 0.54 1.0\n Li Li1 1 0.75 0.96 0.04 1.0\n Li Li2 1 0.75 0.54 0.46 1.0\n Li Li3 1 0.25 0.46 0.96 1.0\n Li Li4 1 0.75 0.96 0.46 1.0\n Li Li5 1 0.25 0.04 0.96 1.0\n Li Li6 1 0.25 0.46 0.54 1.0\n Li Li7 1 0.75 0.54 0.04 1.0\n Li Li8 1 0.67 0.75 0.75 1.0\n Li Li9 1 0.17 0.75 0.75 1.0\n Li Li10 1 0.83 0.25 0.25 1.0\n Li Li11 1 0.33 0.25 0.25 1.0\n Mo Mo20 1 0.25 0.75 0.25 1.0\n Mo Mo21 1 0.75 0.25 0.75 1.0\n N N12 1 0.95 0.01 0.75 1.0\n N N13 1 0.95 0.49 0.75 1.0\n N N14 1 0.45 0.75 0.49 1.0\n N N15 1 0.45 0.75 0.01 1.0\n N N16 1 0.55 0.25 0.51 1.0\n N N17 1 0.05 0.99 0.25 1.0\n N N18 1 0.05 0.51 0.25 1.0\n N N19 1 0.55 0.25 0.99 1.0\n", + "zmatrix": "Li\nLi 1 7.5\nLi 2 4.0 1 25\nLi 1 4.0 3 61 2 -118\nLi 3 2.9 2 45 4 -51\nLi 1 2.9 4 45 3 138\nLi 3 2.6 1 42 4 -52\nLi 2 2.9 3 45 5 -180\nLi 3 2.4 5 54 4 -25\nLi 4 2.4 7 54 9 59\nLi 3 2.4 8 54 1 48\nLi 1 2.4 7 54 11 -44\nMo 7 2.7 3 74 8 -46\nMo 3 2.7 4 50 6 -33\nN 14 1.9 6 91 1 -90\nN 14 1.9 3 53 9 -50\nN 13 1.9 9 1 3 133\nN 13 1.9 2 38 8 -51\nN 14 1.9 12 1 7 -133\nN 13 1.9 17 106 18 -117\nN 13 1.9 7 53 12 50\nN 14 1.9 4 38 6 -51", + "mbid": "mb-log-kvrh-01232", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N 4.94 6.7 6.7 90 90 90", + "crystal_text_llm": "4.9 6.7 6.7\n90 90 90\nLi\n0.25 0.04 0.54\nLi\n0.75 0.96 0.04\nLi\n0.75 0.54 0.46\nLi\n0.25 0.46 0.96\nLi\n0.75 0.96 0.46\nLi\n0.25 0.04 0.96\nLi\n0.25 0.46 0.54\nLi\n0.75 0.54 0.04\nLi\n0.67 0.75 0.75\nLi\n0.17 0.75 0.75\nLi\n0.83 0.25 0.25\nLi\n0.33 0.25 0.25\nMo\n0.25 0.75 0.25\nMo\n0.75 0.25 0.75\nN\n0.95 0.01 0.75\nN\n0.95 0.49 0.75\nN\n0.45 0.75 0.49\nN\n0.45 0.75 0.01\nN\n0.55 0.25 0.51\nN\n0.05 0.99 0.25\nN\n0.05 0.51 0.25\nN\n0.55 0.25 0.99", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N 0 19 o - o 0 4 - - o 0 4 o - o 0 9 o - o 0 14 - o o 0 16 o - o 0 18 o o o 0 11 o o o 1 17 o o o 1 8 o o - 1 21 o + - 1 5 o + - 1 5 + + - 1 14 o + - 1 19 + o o 1 10 o + o 2 18 o o o 2 6 o o o 2 6 + o o 2 16 o o o 2 8 o o o 2 20 + o o 2 10 o o o 2 15 o o o 3 9 o o o 3 15 - o o 3 20 o o + 3 7 - o + 3 7 o o + 3 11 o o + 3 21 o o o 3 17 o o + 4 16 o o o 4 8 o o o 4 18 o + o 4 19 + o o 4 10 o + o 4 14 o + o 5 9 o - o 5 14 - o o 5 19 o - + 5 17 o - + 5 11 o o + 5 21 o o o 6 20 o o o 6 9 o o o 6 15 - o o 6 18 o o o 6 11 o o o 6 16 o o o 7 21 o o - 7 17 o o o 7 8 o o - 7 15 o o - 7 20 + o o 7 10 o o o 8 16 o o o 8 17 o o + 8 9 o o o 8 9 + o o 8 15 o o o 8 14 o + o 9 15 - o o 9 14 - + o 9 16 o o o 9 17 o o + 10 21 o o - 10 18 o o o 10 11 o o o 10 11 + o o 10 19 + - o 10 20 + o o 11 19 o - o 11 20 o o o 11 21 o o - 11 18 o o o 12 20 o o o 12 19 o o o 12 17 o o o 12 16 o o o 13 18 o o o 13 21 o o o 13 14 o o o 13 15 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) Cl[Ni](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Ni].[Ni]", + "composition": "Cl6Ni2Rb2", + "cif_symmetrized": "data_RbNiCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbNiCl3\n_chemical_formula_sum 'Rb2 Ni2 Cl6'\n_cell_volume 256.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.16 0.31 0.25 1.0\n", + "cif_p1": "data_RbNiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNiCl3\n_chemical_formula_sum 'Rb2 Ni2 Cl6'\n_cell_volume 256.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.67 0.33 0.25 1.0\n Rb Rb9 1 0.33 0.67 0.75 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n Ni Ni7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.84 0.69 0.75 1.0\n Cl Cl1 1 0.16 0.84 0.25 1.0\n Cl Cl2 1 0.69 0.84 0.25 1.0\n Cl Cl3 1 0.31 0.16 0.75 1.0\n Cl Cl4 1 0.16 0.31 0.25 1.0\n Cl Cl5 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 5.0\nNi 1 4.3 2 54\nNi 3 3.0 1 70 2 121\nCl 2 3.5 1 47 3 137\nCl 2 3.7 3 90 4 31\nCl 5 3.5 1 59 2 -59\nCl 3 2.4 2 54 1 64\nCl 3 2.4 4 52 8 60\nCl 1 3.7 5 62 8 -71", + "mbid": "mb-log-kvrh-01239", + "atom_sequences": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl 7.06 7.06 5.94 90 90 120", + "crystal_text_llm": "7.1 7.1 5.9\n90 90 119\nRb\n0.67 0.33 0.25\nRb\n0.33 0.67 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.69 0.84 0.25\nCl\n0.31 0.16 0.75\nCl\n0.16 0.31 0.25\nCl\n0.84 0.16 0.75", + "slices": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 o o o 0 8 o o o 0 8 + o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 9 o o - 0 9 o o o 0 4 o o - 0 4 o o o 1 8 o o o 1 8 o o + 1 9 - o o 1 9 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 6 o o o 1 6 o o + 2 6 - - o 2 8 o o o 2 9 - o o 2 5 o - o 2 4 - - o 2 7 o o o 3 6 - - o 3 9 - o - 3 8 o o o 3 4 - - - 3 5 o - o 3 7 o o - " + }, + { + "local_env": "P4/nmm\nCa (2b) [Ca]1[Bi][Ca][Bi]2[Ca][Bi]([Ca][Bi]1)[Ca]2.[K].[K].[K].[K]\nBi (2c) [Ca][Ca][Bi]1[Ca][Ca]1.[K].[K].[K].[K].[K]\nK (2c) [K][Bi]1[Ca][Bi]([K])[Ca][Bi]([Ca][Bi]([Ca]1)[K])[K].[K][Bi]", + "composition": "Bi2Ca2K2", + "cif_symmetrized": "data_KCaBi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCaBi\n_chemical_formula_sum 'K2 Ca2 Bi2'\n_cell_volume 251.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.14 1.0\n Ca Ca1 2 0.0 0.0 0.5 1.0\n Bi Bi2 2 0.0 0.5 0.71 1.0\n", + "cif_p1": "data_KCaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCaBi\n_chemical_formula_sum 'K2 Ca2 Bi2'\n_cell_volume 251.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.86 1.0\n K K1 1 0.75 0.75 0.14 1.0\n Ca Ca2 1 0.25 0.75 0.5 1.0\n Ca Ca3 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.25 0.25 0.29 1.0\n Bi Bi5 1 0.75 0.75 0.71 1.0\n", + "zmatrix": "K\nK 1 7.3\nCa 2 4.1 1 28\nCa 3 3.8 2 62 1 0\nBi 3 3.2 4 54 2 79\nBi 3 3.2 4 54 1 79", + "mbid": "mb-log-kvrh-01240", + "atom_sequences": "K K Ca Ca Bi Bi", + "atom_sequences_plusplus": "K K Ca Ca Bi Bi 5.43 5.43 8.52 90 90 90", + "crystal_text_llm": "5.4 5.4 8.5\n90 90 90\nK\n0.25 0.25 0.86\nK\n0.75 0.75 0.14\nCa\n0.25 0.75 0.50\nCa\n0.75 0.25 0.50\nBi\n0.25 0.25 0.29\nBi\n0.75 0.75 0.71", + "slices": "K K Ca Ca Bi Bi 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o " + }, + { + "local_env": "C2/m\nRu (1b) [Pr][Ru]([Pr])([Pr])([Pr])([Pr])[Pr]\nI (1d) I[Pr]([Pr](I)(I)I)(I)I.I[Pr]([Pr](I)(I)I)I\nI (2i) I[Pr]1(I)[Pr]([Pr]1(I)I)(I)(I)I.[I].[I]\nI (2i) I[Pr]1[Pr]([Pr]1(I)I)(I)I.I[Pr]I.[I]\nPr (2i) [Ru][Pr](I)(I)(I)(I)I\nPr (2i) [Ru][Pr](I)(I)(I)(I)[Ru]", + "composition": "I5Pr4Ru", + "cif_symmetrized": "data_Pr4RuI5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 19.81\n_cell_length_b 4.33\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Pr4RuI5\n_chemical_formula_sum 'Pr8 Ru2 I10'\n_cell_volume 781.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.21 1.0\n Pr Pr1 4 0.14 0.5 0.07 1.0\n Ru Ru2 2 0.0 0.5 0.0 1.0\n I I3 4 0.17 0.0 0.34 1.0\n I I4 4 0.17 0.0 0.83 1.0\n I I5 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Pr4RuI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 9.4\n_cell_length_c 10.14\n_cell_angle_alpha 103.5\n_cell_angle_beta 102.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr4RuI5\n_chemical_formula_sum 'Pr4 Ru1 I5'\n_cell_volume 390.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.36 0.93 0.72 1.0\n Pr Pr7 1 0.64 0.07 0.28 1.0\n Pr Pr8 1 0.0 0.21 0.0 1.0\n Pr Pr9 1 1.0 0.79 1.0 1.0\n Ru Ru0 1 0.5 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.0 1.0\n I I2 1 0.17 0.83 0.34 1.0\n I I3 1 0.83 0.17 0.66 1.0\n I I4 1 0.83 0.66 0.66 1.0\n I I5 1 0.17 0.34 0.34 1.0\n", + "zmatrix": "Pr\nPr 1 8.4\nPr 2 4.0 1 78\nPr 1 4.0 2 78 3 180\nRu 2 2.7 3 48 1 -154\nI 3 3.5 5 94 2 90\nI 1 3.6 6 25 3 -98\nI 2 3.6 4 36 5 180\nI 1 3.3 4 53 7 7\nI 2 3.3 3 53 9 29", + "mbid": "mb-log-kvrh-01247", + "atom_sequences": "Pr Pr Pr Pr Ru I I I I I", + "atom_sequences_plusplus": "Pr Pr Pr Pr Ru I I I I I 4.33 9.4 10.14 103 102 90", + "crystal_text_llm": "4.3 9.4 10.1\n103 102 90\nPr\n0.36 0.93 0.72\nPr\n0.64 0.07 0.28\nPr\n0.00 0.21 0.00\nPr\n1.00 0.79 1.00\nRu\n0.50 0.00 0.00\nI\n0.50 0.50 0.00\nI\n0.17 0.83 0.34\nI\n0.83 0.17 0.66\nI\n0.83 0.66 0.66\nI\n0.17 0.34 0.34", + "slices": "Pr Pr Pr Pr Ru I I I I I 0 6 o o o 0 8 - o o 0 8 o o o 0 7 - + o 0 7 o + o 0 4 o + + 1 4 o o o 1 6 o - o 1 6 + - o 1 9 o o o 1 9 + o o 1 7 o o o 2 7 - o - 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 2 9 o o o 3 8 o o o 3 5 o o + 3 5 + o + 3 4 o + + 3 4 + + + 3 6 + o + " + }, + { + "local_env": "Ibam\nLi (2b) [Li][O].[O].[O].[O]\nAg (2c) [O][Ag]([Ag])([Ag])[O]\nAg (4e) [Ag][Ag]12([Ag])([Ag]O2)[Ag]O1\nO (4j) [Ag]1[Ag][Ag]1.[Li]O[Li]", + "composition": "Ag6Li2O4", + "cif_symmetrized": "data_LiAg3O2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.07\n_cell_length_b 10.08\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural LiAg3O2\n_chemical_formula_sum 'Li4 Ag12 O8'\n_cell_volume 353.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Ag Ag1 8 0.25 0.25 0.25 1.0\n Ag Ag2 4 0.0 0.0 0.0 1.0\n O O3 8 0.18 0.4 0.5 1.0\n", + "cif_p1": "data_LiAg3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 6.07\n_cell_length_c 6.55\n_cell_angle_alpha 117.61\n_cell_angle_beta 116.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3O2\n_chemical_formula_sum 'Li2 Ag6 O4'\n_cell_volume 176.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.75 0.5 0.0 1.0\n Ag Ag6 1 0.0 0.5 0.5 1.0\n Ag Ag7 1 0.5 0.0 0.5 1.0\n Ag Ag8 1 0.5 0.5 0.5 1.0\n Ag Ag9 1 0.5 0.0 0.0 1.0\n Ag Ag10 1 0.0 0.0 0.0 1.0\n Ag Ag11 1 0.0 0.0 0.5 1.0\n O O2 1 0.9 0.59 0.81 1.0\n O O3 1 0.4 0.22 0.81 1.0\n O O4 1 0.1 0.41 0.19 1.0\n O O5 1 0.6 0.78 0.19 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nAg 1 4.1 2 134\nAg 3 4.2 1 78 2 -39\nAg 3 2.9 1 46 4 39\nAg 5 3.3 4 62 1 -30\nAg 6 2.9 3 34 5 -180\nAg 4 2.9 3 46 7 -90\nO 5 2.2 4 79 6 -107\nO 8 2.2 4 48 3 -75\nO 1 2.1 5 47 3 -17\nO 2 2.1 1 46 5 -80", + "mbid": "mb-log-kvrh-01254", + "atom_sequences": "Li Li Ag Ag Ag Ag Ag Ag O O O O", + "atom_sequences_plusplus": "Li Li Ag Ag Ag Ag Ag Ag O O O O 5.77 6.07 6.55 117 116 90", + "crystal_text_llm": "5.8 6.1 6.6\n117 116 89\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.50 0.00 0.00\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.90 0.59 0.81\nO\n0.40 0.22 0.81\nO\n0.10 0.41 0.19\nO\n0.60 0.78 0.19", + "slices": "Li Li Ag Ag Ag Ag Ag Ag O O O O 0 10 o o o 0 8 - o - 0 9 o o - 0 11 o o o 1 9 o o - 1 11 o o o 1 10 + o o 1 8 o o - 2 8 - o o 2 10 o o o 3 9 o o o 3 11 o - o 4 10 o o o 4 8 o o o 5 9 o o - 5 11 o - o 6 10 o o o 6 8 - - - 7 11 - - o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Ge]12[Rh@]34[Rh@@]51[Rh@]16[Rh@@]73[Ge@]34[Th]489%10[Ge@]%112[Rh@]2%12[Rh@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Th]1[Rh]2[Ge@@]34[Rh]5678[Rh]9%101[Ge@@]25[Th][Ge@]8([Rh]3)[Rh@@]7([Th]9)[Ge@@]6%10[Th]4\nGe (2e) [Ge]123[Rh]456[Rh]781[Rh]192[Rh]234[Th]345[Th]567[Th]681[Th]923[Ge]456", + "composition": "Ge2Rh2Th", + "cif_symmetrized": "data_Th(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 10.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(GeRh)2\n_chemical_formula_sum 'Th2 Ge4 Rh4'\n_cell_volume 185.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.01\n_cell_angle_alpha 110.49\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(GeRh)2\n_chemical_formula_sum 'Th1 Ge2 Rh2'\n_cell_volume 92.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.75 0.25 0.5 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nGe 1 3.2\nGe 1 4.0 2 67\nRh 3 2.5 2 37 1 90\nRh 2 2.5 3 37 4 -180", + "mbid": "mb-log-kvrh-01255", + "atom_sequences": "Th Ge Ge Rh Rh", + "atom_sequences_plusplus": "Th Ge Ge Rh Rh 4.21 4.21 6.01 110 110 90", + "crystal_text_llm": "4.2 4.2 6.0\n110 110 90\nTh\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "Th Ge Ge Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "Pnn2\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag][Ag]O[Bi].[Bi]\nAg (4c) [O][Ag]([O])[O]\nAg (4c) [O][Ag][O].[O]", + "composition": "Ag8Bi4O12", + "cif_symmetrized": "data_Ag2BiO3\n_symmetry_space_group_name_H-M Pnn2\n_cell_length_a 6.16\n_cell_length_b 6.35\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 34\n_chemical_formula_structural Ag2BiO3\n_chemical_formula_sum 'Ag8 Bi4 O12'\n_cell_volume 382.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.03 0.25 0.25 1.0\n Ag Ag1 4 0.25 0.5 1.0 1.0\n Bi Bi2 2 0.0 0.0 0.9 1.0\n Bi Bi3 2 0.0 0.5 0.6 1.0\n O O4 4 0.11 0.78 0.74 1.0\n O O5 4 0.18 0.82 0.06 1.0\n O O6 4 0.19 0.68 0.43 1.0\n", + "cif_p1": "data_Ag2BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.35\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2BiO3\n_chemical_formula_sum 'Ag8 Bi4 O12'\n_cell_volume 382.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag12 1 0.97 0.75 0.25 1.0\n Ag Ag13 1 0.75 0.0 0.5 1.0\n Ag Ag14 1 0.25 0.5 1.0 1.0\n Ag Ag15 1 0.75 0.5 1.0 1.0\n Ag Ag16 1 0.53 0.25 0.75 1.0\n Ag Ag17 1 0.47 0.75 0.75 1.0\n Ag Ag18 1 0.03 0.25 0.25 1.0\n Ag Ag19 1 0.25 1.0 0.5 1.0\n Bi Bi20 1 0.0 0.0 0.9 1.0\n Bi Bi21 1 0.5 0.5 0.4 1.0\n Bi Bi22 1 0.0 0.5 0.6 1.0\n Bi Bi23 1 0.5 0.0 0.1 1.0\n O O0 1 0.89 0.22 0.74 1.0\n O O1 1 0.11 0.78 0.74 1.0\n O O2 1 0.61 0.72 0.24 1.0\n O O3 1 0.39 0.28 0.24 1.0\n O O4 1 0.69 0.82 0.93 1.0\n O O5 1 0.31 0.18 0.93 1.0\n O O6 1 0.81 0.32 0.43 1.0\n O O7 1 0.19 0.68 0.43 1.0\n O O8 1 0.32 0.32 0.56 1.0\n O O9 1 0.82 0.18 0.06 1.0\n O O10 1 0.18 0.82 0.06 1.0\n O O11 1 0.68 0.68 0.56 1.0\n", + "zmatrix": "Ag\nAg 1 5.5\nAg 2 6.6 1 91\nAg 3 3.1 2 62 1 -74\nAg 4 3.2 2 25 3 1\nAg 5 3.2 3 58 4 -77\nAg 2 5.3 5 82 6 -68\nAg 6 3.3 1 64 7 -66\nBi 3 3.6 5 68 4 -141\nBi 1 3.6 7 23 2 -56\nBi 6 3.6 10 60 8 76\nBi 7 3.6 2 51 10 107\nO 5 2.2 2 62 4 -4\nO 6 2.2 11 39 8 75\nO 10 2.2 1 36 8 59\nO 10 2.2 7 36 12 7\nO 4 2.1 6 43 3 -112\nO 3 2.1 9 34 5 -36\nO 2 2.1 10 34 13 -68\nO 8 2.1 10 34 11 -37\nO 10 2.2 5 34 11 -34\nO 12 2.4 16 89 19 -51\nO 15 3.3 20 71 16 87\nO 10 2.2 6 34 19 -52", + "mbid": "mb-log-kvrh-01270", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O 6.16 6.35 9.77 90 90 90", + "crystal_text_llm": "6.2 6.3 9.8\n90 90 90\nAg\n0.97 0.75 0.25\nAg\n0.75 0.00 0.50\nAg\n0.25 0.50 1.00\nAg\n0.75 0.50 1.00\nAg\n0.53 0.25 0.75\nAg\n0.47 0.75 0.75\nAg\n0.03 0.25 0.25\nAg\n0.25 1.00 0.50\nBi\n0.00 0.00 0.90\nBi\n0.50 0.50 0.40\nBi\n0.00 0.50 0.60\nBi\n0.50 0.00 0.10\nO\n0.89 0.22 0.74\nO\n0.11 0.78 0.74\nO\n0.61 0.72 0.24\nO\n0.39 0.28 0.24\nO\n0.69 0.82 0.93\nO\n0.31 0.18 0.93\nO\n0.81 0.32 0.43\nO\n0.19 0.68 0.43\nO\n0.32 0.32 0.56\nO\n0.82 0.18 0.06\nO\n0.18 0.82 0.06\nO\n0.68 0.68 0.56", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O 0 14 o o o 0 19 + o o 0 22 + o o 1 23 o - o 1 18 o o o 2 22 o o + 2 17 o o o 3 16 o o o 3 21 o o + 4 17 o o o 4 20 o o o 4 12 o o o 5 13 o o o 5 23 o o o 5 16 o o o 6 21 - o o 6 18 - o o 6 15 o o o 7 19 o o o 7 20 o + o 8 16 - - o 8 12 - o o 8 21 - o + 8 13 o - o 8 22 o - + 8 17 o o o 9 15 o o o 9 20 o o o 9 19 o o o 9 18 o o o 9 14 o o o 9 23 o o o 10 18 - o o 10 12 - o o 10 23 - o o 10 20 o o o 10 19 o o o 10 13 o o o 11 22 o - o 11 17 o o - 11 15 o o o 11 16 o - - 11 14 o - o 11 21 o o o " + }, + { + "local_env": "Cmc2_1\nAs (2a) [Pb]1[Pd]2[Pd]3[Pb][Pd]1[Pd@@]14[Pd@@]52[Pd@@]31[As]45\nPd (2a) [Pd]1[Pb][Pd]234([Pb]1)[As][Pd]1[Pb]3[Pd]3[As]2[Pd]3[Pb]41\nPb (4b) [Pb][Pd]1[Pd][Pb][Pd@@]23[Pb@]41[Pd]([Pd]24)[As][Pd]3\nPd (4b) [Pd][Pb][Pd]123([Pb])[Pb]4[Pd]([As]1[Pd@@]13[As]2[Pd]41)[Pb]", + "composition": "As2Pb4Pd6", + "cif_symmetrized": "data_AsPd3Pb2\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 12.14\n_cell_length_b 6.95\n_cell_length_c 5.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural AsPd3Pb2\n_chemical_formula_sum 'As4 Pd12 Pb8'\n_cell_volume 497.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.0 0.29 0.7 1.0\n Pd Pd1 8 0.12 0.46 1.0 1.0\n Pd Pd2 4 0.0 0.05 0.02 1.0\n Pb Pb3 8 0.18 0.16 0.31 1.0\n", + "cif_p1": "data_AsPd3Pb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9\n_cell_length_b 6.99\n_cell_length_c 6.99\n_cell_angle_alpha 120.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPd3Pb2\n_chemical_formula_sum 'As2 Pd6 Pb4'\n_cell_volume 248.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.7 0.71 0.71 1.0\n As As1 1 0.2 0.29 0.29 1.0\n Pd Pd2 1 1.0 0.66 0.42 1.0\n Pd Pd3 1 0.5 0.34 0.58 1.0\n Pd Pd4 1 0.02 0.95 0.95 1.0\n Pd Pd5 1 0.52 0.05 0.05 1.0\n Pd Pd6 1 1.0 0.42 0.66 1.0\n Pd Pd7 1 0.5 0.58 0.34 1.0\n Pb Pb8 1 0.31 0.02 0.66 1.0\n Pb Pb9 1 0.81 0.98 0.34 1.0\n Pb Pb10 1 0.81 0.34 0.98 1.0\n Pb Pb11 1 0.31 0.66 0.02 1.0\n", + "zmatrix": "As\nAs 1 4.1\nPd 1 2.5 2 100\nPd 2 2.5 1 37 3 110\nPd 1 4.4 4 80 2 64\nPd 2 2.5 4 78 3 66\nPd 1 2.5 3 70 4 61\nPd 2 2.5 1 37 4 -149\nPb 4 2.8 2 95 6 -97\nPb 3 2.8 8 70 1 -112\nPb 7 2.8 4 70 9 -37\nPb 8 2.8 10 74 2 21", + "mbid": "mb-log-kvrh-01274", + "atom_sequences": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb", + "atom_sequences_plusplus": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb 5.9 6.99 6.99 120 90 90", + "crystal_text_llm": "5.9 7.0 7.0\n120 90 90\nAs\n0.70 0.71 0.71\nAs\n0.20 0.29 0.29\nPd\n1.00 0.66 0.42\nPd\n0.50 0.34 0.58\nPd\n0.02 0.95 0.95\nPd\n0.52 0.05 0.05\nPd\n1.00 0.42 0.66\nPd\n0.50 0.58 0.34\nPb\n0.31 0.02 0.66\nPb\n0.81 0.98 0.34\nPb\n0.81 0.34 0.98\nPb\n0.31 0.66 0.02", + "slices": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb 0 7 o o o 0 3 o o o 0 5 o + + 0 2 o o o 0 6 o o o 0 4 + o o 0 8 o + o 0 11 o o + 1 4 o - - 1 2 - o o 1 6 - o o 1 5 o o o 1 7 o o o 1 3 o o o 1 9 - - o 1 10 - o - 2 7 o o o 2 7 + o o 2 10 o o - 2 9 o o o 2 6 o o o 2 8 + + o 2 4 + o o 2 11 + o o 3 8 o o o 3 11 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 9 o - o 3 7 o o o 3 10 o o o 4 6 - o o 4 10 - + o 4 5 - + + 4 5 o + + 4 9 - o + 4 11 o o + 4 8 o + o 5 8 o o - 5 11 o - o 5 7 o o o 5 9 o - o 5 10 o o - 6 9 o - o 6 10 o o o 6 11 + o + 6 8 + o o 7 11 o o o 7 8 o + o 7 10 o o - 7 9 o o o " + }, + { + "local_env": "I4_1md\nTe (2a) [Ga][Te][Ga]\nS (4b) [Ga][S]([Ga])[Ga]\nGa (4b) [S][Ga]([S])[S].[Te]", + "composition": "Ga4S4Te2", + "cif_symmetrized": "data_Ga2TeS2\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 10.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural Ga2TeS2\n_chemical_formula_sum 'Ga8 Te4 S8'\n_cell_volume 538.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 8 0.0 0.22 0.41 1.0\n Te Te1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.26 0.63 1.0\n", + "cif_p1": "data_Ga2TeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 7.26\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2TeS2\n_chemical_formula_sum 'Ga4 Te2 S4'\n_cell_volume 269.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.88 0.16 0.32 1.0\n Ga Ga5 1 0.41 0.19 0.82 1.0\n Ga Ga6 1 0.44 0.16 0.32 1.0\n Ga Ga7 1 0.41 0.63 0.82 1.0\n Te Te8 1 0.25 0.75 0.51 1.0\n Te Te9 1 0.0 0.0 0.01 1.0\n S S0 1 0.63 0.37 0.27 1.0\n S S1 1 0.14 0.38 0.77 1.0\n S S2 1 0.62 0.38 0.77 1.0\n S S3 1 0.63 0.89 0.27 1.0\n", + "zmatrix": "Ga\nGa 1 6.0\nGa 1 3.2 2 30\nGa 2 3.2 3 64 1 109\nTe 4 2.6 3 84 2 -157\nTe 3 2.6 5 77 2 92\nS 1 2.4 3 47 6 81\nS 2 2.4 4 47 5 -81\nS 3 2.3 4 40 2 -54\nS 7 3.8 5 64 1 -140", + "mbid": "mb-log-kvrh-01296", + "atom_sequences": "Ga Ga Ga Ga Te Te S S S S", + "atom_sequences_plusplus": "Ga Ga Ga Ga Te Te S S S S 7.22 7.22 7.26 119 119 90", + "crystal_text_llm": "7.2 7.2 7.3\n119 119 89\nGa\n0.88 0.16 0.32\nGa\n0.41 0.19 0.82\nGa\n0.44 0.16 0.32\nGa\n0.41 0.63 0.82\nTe\n0.25 0.75 0.51\nTe\n0.00 0.00 0.01\nS\n0.63 0.37 0.27\nS\n0.14 0.38 0.77\nS\n0.62 0.38 0.77\nS\n0.63 0.89 0.27", + "slices": "Ga Ga Ga Ga Te Te S S S S 0 9 o - o 0 6 o o o 0 5 + o o 0 7 + o o 1 4 o - o 1 7 o o o 1 8 o o o 1 6 o o + 2 5 o o o 2 9 o - o 2 6 o o o 2 8 o o o 3 7 o o o 3 4 o o o 3 8 o o o 3 9 o o + " + }, + { + "local_env": "I4_1md\nTa (2a) [As][Ta]([As])([As])([As])([As])[As]\nAs (2a) [Ta]12[Ta]3[Ta@@]45[Ta]1[Ta@@]12[Ta@@]34[As]51", + "composition": "As2Ta2", + "cif_symmetrized": "data_TaAs\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 11.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural TaAs\n_chemical_formula_sum 'Ta4 As4'\n_cell_volume 141.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.0 0.0 0.75 1.0\n As As1 4 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_TaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 6.36\n_cell_angle_alpha 105.83\n_cell_angle_beta 105.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAs\n_chemical_formula_sum 'Ta2 As2'\n_cell_volume 70.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 1.0 1.0 1.0 1.0\n Ta Ta3 1 0.75 0.25 0.5 1.0\n As As0 1 0.42 0.42 0.84 1.0\n As As1 1 0.17 0.67 0.34 1.0\n", + "zmatrix": "Ta\nTa 1 3.4\nAs 2 2.6 1 50\nAs 2 2.6 3 81 1 -96", + "mbid": "mb-log-kvrh-01305", + "atom_sequences": "Ta Ta As As", + "atom_sequences_plusplus": "Ta Ta As As 3.47 3.47 6.36 105 105 90", + "crystal_text_llm": "3.5 3.5 6.4\n105 105 90\nTa\n1.00 1.00 1.00\nTa\n0.75 0.25 0.50\nAs\n0.42 0.42 0.84\nAs\n0.17 0.67 0.34", + "slices": "Ta Ta As As 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 + o + 0 3 + + + 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 2 o o o 1 2 + o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (3c) [Nb]O[Nb]", + "composition": "BaNbO3", + "cif_symmetrized": "data_BaNbO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Nb Nb3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", + "mbid": "mb-log-kvrh-01307", + "atom_sequences": "Ba Nb O O O", + "atom_sequences_plusplus": "Ba Nb O O O 4.15 4.15 4.15 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Ba Nb O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pnma\nMn (4c) P1234[Nb]567[Nb]891[Nb]1%102[Mn]2%114[Mn]4%12%13%14%153P3%166[Nb]658P91%12[Mn]1%10%13[Nb]5%14%166[Nb]7243P%11%1515\nP (4c) [Mn@]123[Mn@]45[Nb]6783[Nb]39%102[Mn@]21[Nb@]14[Nb]4%1156[Nb]5321P794[Mn]8%10%115\nNb (4c) [Mn]12[P@@]34[Mn]5[Mn@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Mn@@]1([P@]582)[Nb]4%12([Mn]3%11)[P@]%101[Mn@]679", + "composition": "Mn4Nb4P4", + "cif_symmetrized": "data_MnNbP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.19\n_cell_length_b 3.59\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MnNbP\n_chemical_formula_sum 'Mn4 Nb4 P4'\n_cell_volume 159.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.14 0.25 0.44 1.0\n Nb Nb1 4 0.03 0.25 0.83 1.0\n P P2 4 0.23 0.75 0.63 1.0\n", + "cif_p1": "data_MnNbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.19\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbP\n_chemical_formula_sum 'Mn4 Nb4 P4'\n_cell_volume 159.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.75 0.86 0.44 1.0\n Mn Mn5 1 0.25 0.14 0.56 1.0\n Mn Mn6 1 0.75 0.36 0.06 1.0\n Mn Mn7 1 0.25 0.64 0.94 1.0\n Nb Nb8 1 0.25 0.53 0.33 1.0\n Nb Nb9 1 0.75 0.47 0.67 1.0\n Nb Nb10 1 0.25 0.03 0.17 1.0\n Nb Nb11 1 0.75 0.97 0.83 1.0\n P P0 1 0.25 0.27 0.87 1.0\n P P1 1 0.75 0.73 0.13 1.0\n P P2 1 0.25 0.77 0.63 1.0\n P P3 1 0.75 0.23 0.37 1.0\n", + "zmatrix": "Mn\nMn 1 4.9\nMn 1 4.1 2 55\nMn 2 4.1 1 55 3 180\nNb 3 2.8 1 43 2 41\nNb 4 2.8 2 43 1 -41\nNb 2 2.8 3 42 5 117\nNb 1 2.8 4 42 6 -117\nP 4 2.3 2 29 6 -112\nP 3 2.3 1 29 5 112\nP 1 2.3 4 26 8 -123\nP 2 2.3 3 26 7 123", + "mbid": "mb-log-kvrh-01308", + "atom_sequences": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P", + "atom_sequences_plusplus": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P 3.59 6.19 7.17 90 90 90", + "crystal_text_llm": "3.6 6.2 7.2\n90 90 90\nMn\n0.75 0.86 0.44\nMn\n0.25 0.14 0.56\nMn\n0.75 0.36 0.06\nMn\n0.25 0.64 0.94\nNb\n0.25 0.53 0.33\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nP\n0.25 0.27 0.87\nP\n0.75 0.73 0.13\nP\n0.25 0.77 0.63\nP\n0.75 0.23 0.37", + "slices": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P 0 4 o o o 0 4 + o o 0 10 o o o 0 10 + o o 0 6 o + o 0 6 + + o 0 1 o + o 0 1 + + o 0 9 o o o 0 11 o + o 0 7 o o o 0 5 o o o 1 7 - - o 1 7 o - o 1 11 - o o 1 11 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 10 o - o 1 8 o o o 1 4 o o o 2 8 o o - 2 8 + o - 2 6 o o o 2 6 + o o 2 3 o o - 2 3 + o - 2 4 o o o 2 4 + o o 2 11 o o o 2 5 o o - 2 9 o o o 2 7 o - - 3 5 - o o 3 5 o o o 3 7 - o o 3 7 o o o 3 9 - o + 3 9 o o + 3 8 o o o 3 4 o o + 3 10 o o o 3 6 o + + 4 11 - o o 4 11 o o o 4 5 - o o 4 5 o o o 4 9 - o o 4 9 o o o 4 10 o o o 5 8 o o o 5 8 + o o 5 10 o o o 5 10 + o o 5 11 o o o 6 9 - - o 6 9 o - o 6 7 - - - 6 7 o - - 6 11 - o o 6 11 o o o 6 8 o o - 7 10 o o o 7 10 + o o 7 8 o + o 7 8 + + o 7 9 o o + " + }, + { + "local_env": "Pnma\nO (4c) [O]Cl\nO (4c) [O]Cl\nCl (4c) [O]Cl.[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [O]Cl", + "composition": "Cl4Cs4O16", + "cif_symmetrized": "data_CsClO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.05\n_cell_length_b 6.15\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsClO4\n_chemical_formula_sum 'Cs4 Cl4 O16'\n_cell_volume 495.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.19 0.25 0.16 1.0\n Cl Cl1 4 0.06 0.25 0.7 1.0\n O O2 8 0.07 0.06 0.8 1.0\n O O3 4 0.08 0.75 0.37 1.0\n O O4 4 0.16 0.25 0.57 1.0\n", + "cif_p1": "data_CsClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 8.02\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsClO4\n_chemical_formula_sum 'Cs4 Cl4 O16'\n_cell_volume 495.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.25 0.34 0.69 1.0\n Cs Cs1 1 0.75 0.66 0.31 1.0\n Cs Cs2 1 0.75 0.84 0.81 1.0\n Cs Cs3 1 0.25 0.16 0.19 1.0\n Cl Cl4 1 0.25 0.7 0.06 1.0\n Cl Cl5 1 0.75 0.3 0.94 1.0\n Cl Cl6 1 0.75 0.2 0.44 1.0\n Cl Cl7 1 0.25 0.8 0.56 1.0\n O O8 1 0.75 0.13 0.58 1.0\n O O9 1 0.56 0.3 0.43 1.0\n O O10 1 0.06 0.8 0.07 1.0\n O O11 1 0.25 0.93 0.66 1.0\n O O12 1 0.25 0.57 0.16 1.0\n O O13 1 0.75 0.37 0.08 1.0\n O O14 1 0.44 0.8 0.07 1.0\n O O15 1 0.56 0.2 0.93 1.0\n O O16 1 0.25 0.63 0.92 1.0\n O O17 1 0.44 0.7 0.57 1.0\n O O18 1 0.94 0.2 0.93 1.0\n O O19 1 0.06 0.7 0.57 1.0\n O O20 1 0.75 0.07 0.34 1.0\n O O21 1 0.75 0.43 0.84 1.0\n O O22 1 0.25 0.87 0.42 1.0\n O O23 1 0.94 0.3 0.43 1.0\n", + "zmatrix": "Cs\nCs 1 5.5\nCs 1 5.2 2 58\nCs 2 5.2 1 58 3 -180\nCl 2 4.0 4 57 1 -118\nCl 1 4.0 3 57 2 118\nCl 2 4.0 4 50 1 59\nCl 1 4.0 3 50 2 -59\nO 7 1.5 1 64 6 36\nO 7 1.5 9 110 4 53\nO 5 1.5 8 78 2 -159\nO 8 1.5 3 61 1 127\nO 5 1.5 11 109 4 -27\nO 2 3.3 13 62 4 51\nO 5 1.5 11 109 13 -119\nO 6 1.5 1 49 9 -96\nO 1 3.3 12 49 3 64\nO 8 1.5 12 109 3 2\nO 6 1.5 16 109 9 -62\nO 8 1.5 18 109 12 -119\nO 7 1.5 10 109 9 121\nO 6 1.5 16 109 19 119\nO 8 1.5 20 110 18 120\nO 7 1.5 10 109 9 -120", + "mbid": "mb-log-kvrh-01312", + "atom_sequences": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O 6.15 8.02 10.05 90 90 90", + "crystal_text_llm": "6.1 8.0 10.0\n90 90 90\nCs\n0.25 0.34 0.69\nCs\n0.75 0.66 0.31\nCs\n0.75 0.84 0.81\nCs\n0.25 0.16 0.19\nCl\n0.25 0.70 0.06\nCl\n0.75 0.30 0.94\nCl\n0.75 0.20 0.44\nCl\n0.25 0.80 0.56\nO\n0.75 0.13 0.58\nO\n0.56 0.30 0.43\nO\n0.06 0.80 0.07\nO\n0.25 0.93 0.66\nO\n0.25 0.57 0.16\nO\n0.75 0.37 0.08\nO\n0.44 0.80 0.07\nO\n0.56 0.20 0.93\nO\n0.25 0.63 0.92\nO\n0.44 0.70 0.57\nO\n0.94 0.20 0.93\nO\n0.06 0.70 0.57\nO\n0.75 0.07 0.34\nO\n0.75 0.43 0.84\nO\n0.25 0.87 0.42\nO\n0.94 0.30 0.43", + "slices": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O 0 23 - o o 0 8 - o o 0 8 o o o 0 18 - o o 0 19 o o o 0 21 - o o 0 21 o o o 0 9 o o o 0 11 o - o 0 15 o o o 0 17 o o o 0 7 o o o 0 16 o o o 1 12 o o o 1 12 + o o 1 9 o o o 1 14 o o o 1 22 o o o 1 22 + o o 1 17 o o o 1 13 o o o 1 23 o o o 1 6 o o o 1 10 + o o 1 19 + o o 1 20 o + o 2 17 o o o 2 14 o o + 2 16 o o o 2 16 + o o 2 11 o o o 2 11 + o o 2 15 o + o 2 19 + o o 2 10 + o + 2 21 o o o 2 8 o + o 2 18 o + o 2 5 o + o 3 10 o - o 3 20 - o o 3 20 o o o 3 13 - o o 3 13 o o o 3 18 - o - 3 23 - o o 3 14 o - o 3 4 o - o 3 22 o - o 3 12 o o o 3 15 o o - 3 9 o o o 4 10 o o o 4 16 o o - 4 12 o o o 4 14 o o o 5 15 o o o 5 18 o o o 5 21 o o o 5 13 o o + 6 9 o o o 6 20 o o o 6 8 o o o 6 23 o o o 7 19 o o o 7 17 o o o 7 22 o o o 7 11 o o o " + }, + { + "local_env": "I4/mmm\nSb (1a) O1[Ce@@]23O[Ce]4567[Sb]8[Ce@]93O[Ce]3%10%11%12[Ce]%131([Sb]23)O[Ce@@]([Sb]%10%13)(O5)[Ce]1(O%11)([Sb]4%12)[Sb]6[Ce]78(O9)O1\nO (2d) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCe (2e) [O][Ce]([O])([O])[O]", + "composition": "Ce2O2Sb", + "cif_symmetrized": "data_Ce2SbO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 12.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce2SbO2\n_chemical_formula_sum 'Ce4 Sb2 O4'\n_cell_volume 204.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.34 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ce2SbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.01\n_cell_angle_alpha 106.55\n_cell_angle_beta 106.55\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2SbO2\n_chemical_formula_sum 'Ce2 Sb1 O2'\n_cell_volume 102.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce3 1 0.66 0.66 0.31 1.0\n Ce Ce4 1 0.34 0.34 0.69 1.0\n Sb Sb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ce\nCe 1 3.7\nSb 1 3.5 2 76\nO 1 2.3 2 37 3 90\nO 2 2.3 1 37 4 -180", + "mbid": "mb-log-kvrh-01321", + "atom_sequences": "Ce Ce Sb O O", + "atom_sequences_plusplus": "Ce Ce Sb O O 4.0 4.0 7.01 106 106 90", + "crystal_text_llm": "4.0 4.0 7.0\n106 106 89\nCe\n0.66 0.66 0.31\nCe\n0.34 0.34 0.69\nSb\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", + "slices": "Ce Ce Sb O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 4 - - - 2 4 - o - 2 4 - o o 2 4 o o o 2 3 - - - 2 3 o - - 2 3 o - o 2 3 o o o 2 2 o + o 2 2 + o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nK (1a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nMg (1b) [H].[H].[H].[H].[MgH2]\nH (3c) [Mg].[MgH]", + "composition": "H3KMg", + "cif_symmetrized": "data_KMgH3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KMgH3\n_chemical_formula_sum 'K1 Mg1 H3'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n H H2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KMgH3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgH3\n_chemical_formula_sum 'K1 Mg1 H3'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.5 0.5 0.5 1.0\n H H0 1 0.5 0.0 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n H H2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nMg 1 3.5\nH 2 2.0 1 55\nH 2 2.0 1 55 3 120\nH 2 2.0 1 55 3 -120", + "mbid": "mb-log-kvrh-01327", + "atom_sequences": "K Mg H H H", + "atom_sequences_plusplus": "K Mg H H H 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nH\n0.50 0.00 0.50\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", + "slices": "K Mg H H H 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[U@]23[Sb][U@@]4([Sb]2)[Sb]2[U@@]51[Sb][U@@]1([Sb]3[Sb]2[Sb]41)[Sb]5\nRu (2b) [U]1[Ru@@]23[Sb]4[Ru@]56[U]3[Ru]3784[Sb]2[Ru@@]21[Sb]3[Ru@]([U]72)([U]5)[Sb]68\nU (2c) [Sb]1[Ru]234[Ru]561[U]1784[Ru]43([Sb]2)[Ru]67([Sb]51)[Sb]84.[Sb]1[Sb][Sb][Sb]1\nSb (2c) [U]1[Ru@]23[Ru]451[Sb]1[Ru]673[U@@]32[Sb]2[Sb]3[Sb]3[U@]4([Ru]516[U]7)[Sb]23", + "composition": "Ru2Sb4U2", + "cif_symmetrized": "data_USb2Ru\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural USb2Ru\n_chemical_formula_sum 'U2 Sb4 Ru2'\n_cell_volume 176.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.73 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.32 1.0\n Ru Ru3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_USb2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USb2Ru\n_chemical_formula_sum 'U2 Sb4 Ru2'\n_cell_volume 176.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.27 1.0\n U U1 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n Sb Sb6 1 0.25 0.25 0.68 1.0\n Sb Sb7 1 0.75 0.75 0.32 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "U\nU 1 5.2\nSb 1 3.3 2 109\nSb 3 3.1 1 62 2 -100\nSb 2 3.1 1 45 3 -151\nSb 1 3.1 3 69 4 -78\nRu 5 2.7 6 34 1 90\nRu 5 2.7 6 34 1 -90", + "mbid": "mb-log-kvrh-01332", + "atom_sequences": "U U Sb Sb Sb Sb Ru Ru", + "atom_sequences_plusplus": "U U Sb Sb Sb Sb Ru Ru 4.38 4.38 9.17 90 90 90", + "crystal_text_llm": "4.4 4.4 9.2\n90 90 90\nU\n0.25 0.25 0.27\nU\n0.75 0.75 0.73\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "U U Sb Sb Sb Sb Ru Ru 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o o 0 2 o o o 0 6 - o o 0 6 o o o 0 3 o - o 0 3 o o o 0 7 o - o 0 7 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 7 o o o 1 7 + o o 1 3 o o + 1 3 + o + 1 6 o o o 1 6 o + o 1 2 o o + 1 2 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o - 2 4 + o - 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o - 3 4 o + - 4 6 - o o 4 6 o o o 4 7 o - o 4 7 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o + o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Pd@]34[Pd@@]52[Si@]26[Lu@@]78[Si@@]91[Pd@]1%10[Pd@]%119[Si@@]97[Si]3[Pd@]34[Pd@@]52[Si@]83[Si]2[Pd@]%10([Si]61)[Pd@]%1192\nPd (2d) [Lu]1234[Lu]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Lu]35%10[Pd]681[Si]1%125[Pd@]79[Lu]4231\nSi (2e) [Lu][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Lu@]46[Si@]52[Lu@]71[Lu]8345", + "composition": "LuPd2Si2", + "cif_symmetrized": "data_Lu(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiPd)2\n_chemical_formula_sum 'Lu2 Si4 Pd4'\n_cell_volume 168.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 5.76\n_cell_angle_alpha 110.94\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiPd)2\n_chemical_formula_sum 'Lu1 Si2 Pd2'\n_cell_volume 84.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 69\nPd 3 2.5 2 36 1 90\nPd 2 2.5 3 36 4 180", + "mbid": "mb-log-kvrh-01333", + "atom_sequences": "Lu Si Si Pd Pd", + "atom_sequences_plusplus": "Lu Si Si Pd Pd 4.12 4.12 5.76 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Lu Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P4/ncc\nO (16g) [Cu]O[Bi].[Bi].[Bi]\nCu (4c) [O][Cu]([O])([O])[O]\nBi (8f) [O][Bi]([O])[O].[O].[O].[O]", + "composition": "Bi8Cu4O16", + "cif_symmetrized": "data_Cu(BiO2)2\n_symmetry_space_group_name_H-M P4/ncc\n_cell_length_a 8.49\n_cell_length_b 8.49\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 130\n_chemical_formula_structural Cu(BiO2)2\n_chemical_formula_sum 'Cu4 Bi8 O16'\n_cell_volume 435.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z+1/2'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.42 1.0\n Bi Bi1 8 0.17 0.17 0.75 1.0\n O O2 16 0.1 0.29 0.41 1.0\n", + "cif_p1": "data_Cu(BiO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04\n_cell_length_b 8.49\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(BiO2)2\n_chemical_formula_sum 'Cu4 Bi8 O16'\n_cell_volume 435.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu8 1 0.08 0.25 0.25 1.0\n Cu Cu9 1 0.42 0.75 0.75 1.0\n Cu Cu10 1 0.92 0.75 0.75 1.0\n Cu Cu11 1 0.58 0.25 0.25 1.0\n Bi Bi0 1 0.25 0.42 0.92 1.0\n Bi Bi1 1 0.25 0.58 0.42 1.0\n Bi Bi2 1 0.25 0.92 0.08 1.0\n Bi Bi3 1 0.25 0.08 0.58 1.0\n Bi Bi4 1 0.75 0.58 0.08 1.0\n Bi Bi5 1 0.75 0.42 0.58 1.0\n Bi Bi6 1 0.75 0.08 0.92 1.0\n Bi Bi7 1 0.75 0.92 0.42 1.0\n O O12 1 0.91 0.54 0.85 1.0\n O O13 1 0.91 0.65 0.54 1.0\n O O14 1 0.91 0.85 0.96 1.0\n O O15 1 0.91 0.96 0.65 1.0\n O O16 1 0.59 0.04 0.15 1.0\n O O17 1 0.59 0.46 0.35 1.0\n O O18 1 0.59 0.35 0.04 1.0\n O O19 1 0.59 0.15 0.46 1.0\n O O20 1 0.09 0.46 0.15 1.0\n O O21 1 0.09 0.35 0.46 1.0\n O O22 1 0.09 0.15 0.04 1.0\n O O23 1 0.09 0.04 0.35 1.0\n O O24 1 0.41 0.96 0.85 1.0\n O O25 1 0.41 0.54 0.65 1.0\n O O26 1 0.41 0.65 0.96 1.0\n O O27 1 0.41 0.85 0.54 1.0\n", + "zmatrix": "Cu\nCu 1 6.4\nCu 2 3.0 1 109\nCu 1 3.0 2 71 3 0\nBi 2 3.3 3 109 1 72\nBi 2 3.3 1 17 4 90\nBi 6 4.1 2 107 1 -180\nBi 1 3.3 4 71 5 -42\nBi 4 3.3 6 73 7 26\nBi 4 3.3 3 17 6 -109\nBi 10 4.1 5 61 8 -72\nBi 3 3.3 2 71 9 42\nO 3 2.0 10 54 2 101\nO 3 2.0 10 40 12 -37\nO 3 2.0 13 90 2 88\nO 3 2.0 12 40 14 150\nO 4 2.0 1 92 8 88\nO 4 2.0 10 40 6 36\nO 4 2.0 9 40 17 -36\nO 4 2.0 8 34 10 51\nO 1 2.0 6 54 19 -67\nO 1 2.0 6 40 8 37\nO 1 2.0 21 90 17 -62\nO 1 2.0 8 40 22 -150\nO 2 2.0 15 67 16 -87\nO 2 2.0 6 40 10 -36\nO 2 2.0 5 40 25 36\nO 2 2.0 12 34 6 -51", + "mbid": "mb-log-kvrh-01338", + "atom_sequences": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O 6.04 8.49 8.49 90 90 90", + "crystal_text_llm": "6.0 8.5 8.5\n90 90 90\nCu\n0.08 0.25 0.25\nCu\n0.42 0.75 0.75\nCu\n0.92 0.75 0.75\nCu\n0.58 0.25 0.25\nBi\n0.25 0.42 0.92\nBi\n0.25 0.58 0.42\nBi\n0.25 0.92 0.08\nBi\n0.25 0.08 0.58\nBi\n0.75 0.58 0.08\nBi\n0.75 0.42 0.58\nBi\n0.75 0.08 0.92\nBi\n0.75 0.92 0.42\nO\n0.91 0.54 0.85\nO\n0.91 0.65 0.54\nO\n0.91 0.85 0.96\nO\n0.91 0.96 0.65\nO\n0.59 0.04 0.15\nO\n0.59 0.46 0.35\nO\n0.59 0.35 0.04\nO\n0.59 0.15 0.46\nO\n0.09 0.46 0.15\nO\n0.09 0.35 0.46\nO\n0.09 0.15 0.04\nO\n0.09 0.04 0.35\nO\n0.41 0.96 0.85\nO\n0.41 0.54 0.65\nO\n0.41 0.65 0.96\nO\n0.41 0.85 0.54", + "slices": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O 0 22 o o o 0 23 o o o 0 20 o o o 0 21 o o o 1 25 o o o 1 26 o o o 1 27 o o o 1 24 o o o 2 13 o o o 2 12 o o o 2 15 o o o 2 14 o o o 3 16 o o o 3 19 o o o 3 18 o o o 3 17 o o o 4 22 o o + 4 12 - o o 4 20 o o + 4 18 o o + 4 25 o o o 4 26 o o o 5 20 o o o 5 21 o o o 5 13 - o o 5 17 o o o 5 25 o o o 5 27 o o o 6 14 - o - 6 22 o + o 6 23 o + o 6 26 o o - 6 24 o o - 6 16 o + o 7 23 o o o 7 15 - - o 7 21 o o o 7 27 o - o 7 24 o - o 7 19 o o o 8 18 o o o 8 17 o o o 8 26 o o - 8 12 o o - 8 20 + o o 8 14 o o - 9 19 o o o 9 17 o o o 9 25 o o o 9 21 + o o 9 13 o o o 9 12 o o o 10 24 o - o 10 16 o o + 10 18 o o + 10 15 o - o 10 14 o - o 10 22 + o + 11 27 o o o 11 16 o + o 11 19 o + o 11 13 o o o 11 23 + + o 11 15 o o o " + }, + { + "local_env": "C2/m\nAl (1a) [Al@@]123[Al@]45[Dy]6783[Dy]39%102[Al@@]21[Si]1%115[Dy]5%12%134[Dy]4%1421[Al@]13[Si]7%10([Al]69%1154)[Al@]8%12[Al@]%13%141\nSi (2i) [Al]12[Dy]345[Dy]671[Si]185[Si]59%102[Al@@]23[Dy]341[Dy]1685[Al@@]79[Dy]%10231\nAl (2i) [Al]1[Dy]234[Dy]561[Al]1784[Al]2[Dy@]2([Al]57)[Al]4[Si@]31[Dy@]14[Si@]68[Al]21\nDy (2i) [Al][Si@]12[Al][Si@]34[Dy]52([Si]1[Al][Si]45)([Al]3)[Si]1[Al][Al][Al]1", + "composition": "Al3Dy2Si2", + "cif_symmetrized": "data_Dy2Al3Si2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.18\n_cell_length_b 4.05\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Dy2Al3Si2\n_chemical_formula_sum 'Dy4 Al6 Si4'\n_cell_volume 267.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.12 0.5 0.32 1.0\n Al Al1 4 0.19 0.5 0.87 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n Si Si3 4 0.09 0.0 0.64 1.0\n", + "cif_p1": "data_Dy2Al3Si2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.48\n_cell_length_c 6.62\n_cell_angle_alpha 100.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Al3Si2\n_chemical_formula_sum 'Dy2 Al3 Si2'\n_cell_volume 133.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.38 0.76 0.68 1.0\n Dy Dy6 1 0.62 0.24 0.32 1.0\n Al Al0 1 0.69 0.39 0.87 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n Al Al2 1 0.31 0.61 0.13 1.0\n Si Si3 1 0.91 0.81 0.36 1.0\n Si Si4 1 0.09 0.19 0.64 1.0\n", + "zmatrix": "Dy\nDy 1 3.8\nAl 1 3.2 2 60\nAl 2 3.0 1 103 3 137\nAl 4 3.1 2 63 1 43\nSi 5 2.6 2 59 1 62\nSi 3 2.6 1 59 2 -62", + "mbid": "mb-log-kvrh-01339", + "atom_sequences": "Dy Dy Al Al Al Si Si", + "atom_sequences_plusplus": "Dy Dy Al Al Al Si Si 4.05 5.48 6.62 100 90 111", + "crystal_text_llm": "4.0 5.5 6.6\n100 90 111\nDy\n0.38 0.76 0.68\nDy\n0.62 0.24 0.32\nAl\n0.69 0.39 0.87\nAl\n0.00 0.00 0.00\nAl\n0.31 0.61 0.13\nSi\n0.91 0.81 0.36\nSi\n0.09 0.19 0.64", + "slices": "Dy Dy Al Al Al Si Si 0 2 - o o 0 2 o + o 0 2 o o o 0 6 o + o 0 6 o o o 0 6 + + o 0 5 - o o 0 5 o o o 0 3 o + + 0 3 + + + 0 4 o o o 0 4 o o + 1 3 o o o 1 3 + o o 1 6 o o o 1 6 + o o 1 5 - - o 1 5 o - o 1 5 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o - 1 2 o o o 2 6 o o o 2 6 + o o 2 3 o o + 2 3 + o + 2 3 + + + 2 4 o o + 2 4 + o + 3 4 - - o 3 4 o - o 3 4 o o o 3 5 - - o 3 6 o o - 4 5 - o o 4 5 o o o 5 6 + + o " + }, + { + "local_env": "P-42_1m\nBa (2a) [S]S[Ba]S[S].[S][S].[S][S].[S].[S].[S].[S]\nS (2c) [S]S[S]\nS (4e) [S][S]", + "composition": "Ba2S6", + "cif_symmetrized": "data_BaS3\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n S S1 4 0.18 0.68 0.53 1.0\n S S2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_BaS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.5 0.5 1.0\n Ba Ba7 1 0.0 0.0 0.0 1.0\n S S0 1 0.47 0.82 0.32 1.0\n S S1 1 0.53 0.32 0.18 1.0\n S S2 1 0.21 0.0 0.5 1.0\n S S3 1 0.79 0.5 0.0 1.0\n S S4 1 0.47 0.18 0.68 1.0\n S S5 1 0.53 0.68 0.82 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nS 1 3.3 2 103\nS 1 3.4 2 43 3 -33\nS 4 3.4 1 64 2 -58\nS 4 2.1 3 68 1 168\nS 5 2.1 1 63 4 92\nS 1 3.4 3 66 7 56", + "mbid": "mb-log-kvrh-01356", + "atom_sequences": "Ba Ba S S S S S S", + "atom_sequences_plusplus": "Ba Ba S S S S S S 4.23 6.98 6.98 90 90 90", + "crystal_text_llm": "4.2 7.0 7.0\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.00 0.00 0.00\nS\n0.47 0.82 0.32\nS\n0.53 0.32 0.18\nS\n0.21 0.00 0.50\nS\n0.79 0.50 0.00\nS\n0.47 0.18 0.68\nS\n0.53 0.68 0.82", + "slices": "Ba Ba S S S S S S 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 5 - o o 0 5 - o + 0 2 - o o 0 2 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 o + o 1 7 - - - 1 7 o - - 1 5 - - o 1 5 - o o 1 2 - - o 1 2 o - o 1 6 - o - 1 6 o o - 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 4 o + o 3 5 o o o 4 6 o o o 5 7 o o - " + }, + { + "local_env": "Pnma\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[I].[Cs]\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[Sn].[I]\nCs (4c) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I]\nI (4c) [Sn]I.[Cs][Cs].[Cs][Cs]\nSn (4c) [Sn]I.[I].[I].[I].[I].[I]", + "composition": "Cs4I12Sn4", + "cif_symmetrized": "data_CsSnI3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.77\n_cell_length_b 4.83\n_cell_length_c 18.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsSnI3\n_chemical_formula_sum 'Cs4 Sn4 I12'\n_cell_volume 944.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.08 0.25 0.33 1.0\n Sn Sn1 4 0.16 0.75 0.06 1.0\n I I2 4 0.03 0.75 0.89 1.0\n I I3 4 0.17 0.75 0.5 1.0\n I I4 4 0.21 0.25 0.71 1.0\n", + "cif_p1": "data_CsSnI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 10.77\n_cell_length_c 18.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnI3\n_chemical_formula_sum 'Cs4 Sn4 I12'\n_cell_volume 944.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs16 1 0.25 0.08 0.67 1.0\n Cs Cs17 1 0.75 0.92 0.33 1.0\n Cs Cs18 1 0.25 0.58 0.83 1.0\n Cs Cs19 1 0.75 0.42 0.17 1.0\n Sn Sn0 1 0.25 0.34 0.44 1.0\n Sn Sn1 1 0.75 0.66 0.56 1.0\n Sn Sn2 1 0.25 0.84 0.06 1.0\n Sn Sn3 1 0.75 0.16 0.94 1.0\n I I4 1 0.75 0.03 0.11 1.0\n I I5 1 0.25 0.97 0.89 1.0\n I I6 1 0.75 0.53 0.39 1.0\n I I7 1 0.25 0.47 0.61 1.0\n I I8 1 0.75 0.29 0.79 1.0\n I I9 1 0.25 0.71 0.21 1.0\n I I10 1 0.75 0.79 0.71 1.0\n I I11 1 0.25 0.21 0.29 1.0\n I I12 1 0.75 0.17 0.5 1.0\n I I13 1 0.25 0.83 0.5 1.0\n I I14 1 0.75 0.67 0.0 1.0\n I I15 1 0.25 0.33 1.0 1.0\n", + "zmatrix": "Cs\nCs 1 11.2\nCs 1 6.1 2 64\nCs 2 6.1 1 64 3 -180\nSn 1 5.0 4 18 2 50\nSn 5 4.7 2 47 3 -24\nSn 2 5.5 4 57 5 -121\nSn 1 5.5 3 57 6 121\nI 4 4.3 5 94 7 -139\nI 3 4.3 6 94 8 139\nI 5 3.3 6 47 4 4\nI 6 3.3 5 47 3 -4\nI 8 3.0 1 45 3 -48\nI 7 3.0 2 45 4 48\nI 6 3.0 3 45 10 27\nI 5 3.0 4 45 9 -27\nI 5 3.2 1 53 11 47\nI 6 3.2 2 53 12 -47\nI 7 3.2 4 47 14 166\nI 8 3.2 3 47 13 -166", + "mbid": "mb-log-kvrh-01366", + "atom_sequences": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I", + "atom_sequences_plusplus": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I 4.83 10.77 18.15 90 90 90", + "crystal_text_llm": "4.8 10.8 18.1\n90 90 90\nCs\n0.25 0.08 0.67\nCs\n0.75 0.92 0.33\nCs\n0.25 0.58 0.83\nCs\n0.75 0.42 0.17\nSn\n0.25 0.34 0.44\nSn\n0.75 0.66 0.56\nSn\n0.25 0.84 0.06\nSn\n0.75 0.16 0.94\nI\n0.75 0.03 0.11\nI\n0.25 0.97 0.89\nI\n0.75 0.53 0.39\nI\n0.25 0.47 0.61\nI\n0.75 0.29 0.79\nI\n0.25 0.71 0.21\nI\n0.75 0.79 0.71\nI\n0.25 0.21 0.29\nI\n0.75 0.17 0.50\nI\n0.25 0.83 0.50\nI\n0.75 0.67 0.00\nI\n0.25 0.33 1.00", + "slices": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I 0 14 - - o 0 14 o - o 0 16 - o o 0 16 o o o 0 12 - o o 0 12 o o o 0 17 o - o 0 9 o - o 0 11 o o o 1 13 o o o 1 13 + o o 1 17 o o o 1 17 + o o 1 15 o + o 1 15 + + o 1 10 o o o 1 8 o + o 1 16 o + o 2 12 - o o 2 12 o o o 2 14 - o o 2 14 o o o 2 18 - o + 2 18 o o + 2 11 o o o 2 19 o o o 2 9 o o o 3 19 o o - 3 19 + o - 3 15 o o o 3 15 + o o 3 13 o o o 3 13 + o o 3 8 o o o 3 18 o o o 3 10 o o o 4 16 - o o 4 16 o o o 4 10 - o o 4 10 o o o 4 15 o o o 4 11 o o o 5 11 o o o 5 11 + o o 5 17 o o o 5 17 + o o 5 10 o o o 5 14 o o o 6 18 - o o 6 18 o o o 6 8 - + o 6 8 o + o 6 13 o o o 6 9 o o - 7 9 o - o 7 9 + - o 7 19 o o o 7 19 + o o 7 8 o o + 7 12 o o o " + }, + { + "local_env": "R-3m\nPt (1a) F[Pt](F)(F)(F)(F)F\nPb (1b) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Pb]\nF (6h) F[Pt](F)F.[F]", + "composition": "F6PbPt", + "cif_symmetrized": "data_PtPbF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.44\n_cell_length_b 7.44\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural PtPbF6\n_chemical_formula_sum 'Pt3 Pb3 F18'\n_cell_volume 344.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 3 0.0 0.0 0.0 1.0\n Pb Pb1 3 0.0 0.0 0.5 1.0\n F F2 18 0.1 0.55 0.84 1.0\n", + "cif_p1": "data_PtPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 98.3\n_cell_angle_beta 98.3\n_cell_angle_gamma 98.3\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPbF6\n_chemical_formula_sum 'Pt1 Pb1 F6'\n_cell_volume 114.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.71 0.71 0.06 1.0\n F F1 1 0.71 0.06 0.71 1.0\n F F2 1 0.29 0.94 0.29 1.0\n F F3 1 0.29 0.29 0.94 1.0\n F F4 1 0.94 0.29 0.29 1.0\n F F5 1 0.06 0.71 0.71 1.0\n", + "zmatrix": "Pt\nPb 1 3.6\nF 2 2.8 1 89\nF 2 2.8 1 89 3 -120\nF 2 2.8 3 60 1 -92\nF 2 2.8 4 60 1 92\nF 2 2.8 3 60 4 5\nF 2 2.8 6 60 5 -5", + "mbid": "mb-log-kvrh-01380", + "atom_sequences": "Pt Pb F F F F F F", + "atom_sequences_plusplus": "Pt Pb F F F F F F 4.92 4.92 4.92 98 98 98", + "crystal_text_llm": "4.9 4.9 4.9\n98 98 98\nPt\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.71 0.71 0.06\nF\n0.71 0.06 0.71\nF\n0.29 0.94 0.29\nF\n0.29 0.29 0.94\nF\n0.94 0.29 0.29\nF\n0.06 0.71 0.71", + "slices": "Pt Pb F F F F F F 0 2 - - o 0 3 - o - 0 6 - o o 0 7 o - - 0 4 o - o 0 5 o o - 1 5 o o - 1 5 o o o 1 4 o - o 1 4 o o o 1 6 - o o 1 6 o o o 1 7 o o o 1 7 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pnma\nSb (4c) [Pd]1[Zr@]23[Pd]456[Zr@]71[Pd@@]18[Zr@@]57[Zr@@]58[Pd@@]2([Zr@@]345)[Sb]61\nZr (4c) [Zr]12[Pd]3[Sb]4[Pd]1[Sb]1[Pd]2[Sb]3[Pd@]23[Zr@]51[Sb]1[Pd]4[Zr]2[Pd]1[Sb]35\nPd (4c) [Zr][Zr]123[Zr]4[Sb]3[Pd]3567[Sb]2[Zr]1[Zr@@]15[Sb]6[Zr@]43[Sb]71", + "composition": "Pd4Sb4Zr4", + "cif_symmetrized": "data_ZrSbPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.88\n_cell_length_b 4.35\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrSbPd\n_chemical_formula_sum 'Zr4 Sb4 Pd4'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.02 0.25 0.19 1.0\n Sb Sb1 4 0.23 0.75 0.39 1.0\n Pd Pd2 4 0.16 0.25 0.57 1.0\n", + "cif_p1": "data_ZrSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 6.88\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbPd\n_chemical_formula_sum 'Zr4 Sb4 Pd4'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.48 0.31 1.0\n Zr Zr1 1 0.25 0.52 0.69 1.0\n Zr Zr2 1 0.75 0.98 0.19 1.0\n Zr Zr3 1 0.25 0.02 0.81 1.0\n Sb Sb8 1 0.75 0.73 0.89 1.0\n Sb Sb9 1 0.25 0.27 0.11 1.0\n Sb Sb10 1 0.75 0.23 0.61 1.0\n Sb Sb11 1 0.25 0.77 0.39 1.0\n Pd Pd4 1 0.75 0.34 0.93 1.0\n Pd Pd5 1 0.25 0.66 0.07 1.0\n Pd Pd6 1 0.75 0.84 0.57 1.0\n Pd Pd7 1 0.25 0.16 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 3.8\nZr 1 3.6 2 98\nZr 2 3.6 1 98 3 180\nSb 2 3.1 1 93 4 110\nSb 1 3.1 2 93 3 -110\nSb 1 3.0 2 51 4 -29\nSb 2 3.0 1 51 3 29\nPd 7 2.7 5 41 2 -103\nPd 8 2.7 6 41 1 103\nPd 8 2.7 5 31 3 3\nPd 7 2.7 6 31 4 -3", + "mbid": "mb-log-kvrh-01393", + "atom_sequences": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd 4.35 6.88 8.04 90 90 90", + "crystal_text_llm": "4.3 6.9 8.0\n90 90 90\nZr\n0.75 0.48 0.31\nZr\n0.25 0.52 0.69\nZr\n0.75 0.98 0.19\nZr\n0.25 0.02 0.81\nSb\n0.75 0.73 0.89\nSb\n0.25 0.27 0.11\nSb\n0.75 0.23 0.61\nSb\n0.25 0.77 0.39\nPd\n0.75 0.34 0.93\nPd\n0.25 0.66 0.07\nPd\n0.75 0.84 0.57\nPd\n0.25 0.16 0.43", + "slices": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd 0 5 o o o 0 5 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 7 + o o 0 8 o o - 0 2 o - o 0 2 o o o 0 6 o o o 0 10 o o o 1 6 - o o 1 6 o o o 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 11 o o o 1 3 o o o 1 3 o + o 1 7 o o o 1 9 o o + 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 5 o + o 2 5 + + o 2 11 o + o 2 11 + + o 2 4 o o - 2 10 o o o 2 8 o + - 3 10 - - o 3 10 o - o 3 4 - - o 3 4 o - o 3 6 - o o 3 6 o o o 3 8 - o o 3 8 o o o 3 9 o - + 3 11 o o o 3 5 o o + 4 9 o o + 4 9 + o + 4 8 o o o 4 10 o o o 5 8 - o - 5 8 o o - 5 11 o o o 5 9 o o o 6 11 o o o 6 11 + o o 6 10 o - o 6 8 o o o 7 10 - o o 7 10 o o o 7 9 o o o 7 11 o + o 8 9 o o + 8 9 + o + 10 11 o + o 10 11 + + o " + }, + { + "local_env": "Pnma\nPb (4a) [O][Pb]([O])([O])[O].[O].[O]\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Pb]1O[Pb][Sr]1.[Sr]\nO (8d) [Sr][Sr][Pb]1O[Pb][Sr]1", + "composition": "O12Pb4Sr4", + "cif_symmetrized": "data_SrPbO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.11\n_cell_length_b 8.47\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr4 Pb4 O12'\n_cell_volume 307.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.05 0.75 0.49 1.0\n Pb Pb1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.05 0.7 1.0\n O O3 4 0.04 0.25 0.1 1.0\n", + "cif_p1": "data_SrPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 6.11\n_cell_length_c 8.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr4 Pb4 O12'\n_cell_volume 307.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.49 0.05 0.75 1.0\n Sr Sr1 1 0.99 0.45 0.25 1.0\n Sr Sr2 1 0.51 0.95 0.25 1.0\n Sr Sr3 1 0.01 0.55 0.75 1.0\n Pb Pb4 1 0.0 0.0 0.5 1.0\n Pb Pb5 1 0.5 0.5 0.0 1.0\n Pb Pb6 1 0.5 0.5 0.5 1.0\n Pb Pb7 1 0.0 0.0 0.0 1.0\n O O8 1 0.6 0.46 0.75 1.0\n O O9 1 0.3 0.8 0.95 1.0\n O O10 1 0.1 0.04 0.25 1.0\n O O11 1 0.2 0.3 0.95 1.0\n O O12 1 0.3 0.8 0.55 1.0\n O O13 1 0.9 0.96 0.75 1.0\n O O14 1 0.8 0.7 0.05 1.0\n O O15 1 0.7 0.2 0.05 1.0\n O O16 1 0.4 0.54 0.25 1.0\n O O17 1 0.8 0.7 0.45 1.0\n O O18 1 0.7 0.2 0.45 1.0\n O O19 1 0.2 0.3 0.55 1.0\n", + "zmatrix": "Sr\nSr 1 5.7\nSr 2 4.2 1 88\nSr 1 4.2 3 56 2 -180\nPb 1 3.6 4 61 2 -90\nPb 3 3.5 2 56 5 -67\nPb 1 3.5 3 0 2 33\nPb 5 4.2 6 45 7 180\nO 7 2.2 1 48 4 80\nO 4 2.8 9 59 7 -129\nO 5 2.2 8 17 6 -23\nO 4 2.5 1 42 9 -98\nO 7 2.2 4 52 3 19\nO 9 3.5 10 74 13 80\nO 6 2.2 2 44 3 57\nO 6 2.2 2 52 15 142\nO 7 2.2 6 17 3 69\nO 7 2.2 2 44 3 -57\nO 7 2.2 2 52 1 -19\nO 5 2.2 7 16 4 -5", + "mbid": "mb-log-kvrh-01398", + "atom_sequences": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O 5.95 6.11 8.47 90 90 90", + "crystal_text_llm": "5.9 6.1 8.5\n90 90 90\nSr\n0.49 0.05 0.75\nSr\n0.99 0.45 0.25\nSr\n0.51 0.95 0.25\nSr\n0.01 0.55 0.75\nPb\n0.00 0.00 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.60 0.46 0.75\nO\n0.30 0.80 0.95\nO\n0.10 0.04 0.25\nO\n0.20 0.30 0.95\nO\n0.30 0.80 0.55\nO\n0.90 0.96 0.75\nO\n0.80 0.70 0.05\nO\n0.70 0.20 0.05\nO\n0.40 0.54 0.25\nO\n0.80 0.70 0.45\nO\n0.70 0.20 0.45\nO\n0.20 0.30 0.55", + "slices": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O 0 12 o - o 0 9 o - o 0 19 o o o 0 11 o o o 0 13 o - o 0 18 o o o 0 15 o o + 0 8 o o o 1 15 o o o 1 18 o o o 1 14 o o o 1 17 o o o 1 11 + o - 1 19 + o o 1 10 + o o 1 16 + o o 2 9 o o - 2 16 o o o 2 12 o o o 2 10 o + o 2 14 o o o 2 17 o o o 2 15 o + o 2 18 o + o 3 8 - o o 3 17 - o o 3 14 - o + 3 13 - o o 3 19 o o o 3 11 o o o 3 12 o o o 3 9 o o o 4 17 - - o 4 13 - - o 4 18 - o o 4 12 o - o 4 10 o o o 4 19 o o o 5 11 o o - 5 9 o o - 5 16 o o o 5 8 o o - 5 15 o o o 5 14 o o o 6 19 o o o 6 16 o o o 6 12 o o o 6 18 o o o 6 8 o o o 6 17 o o o 7 13 - - - 7 14 - - o 7 15 - o o 7 9 o - - 7 11 o o - 7 10 o o o " + }, + { + "local_env": "C2/m\nGe (2i) [Ge]123[Sm]456[Sm]781[Sm]192[Sm]234[Ru]346[Ru]657[Ru]581[Sm]923[Ge]465\nRu (2i) [Ge]12[Sm]3[Ru]4562[Ge@@]23[Sm]1[Sm]132[Ge@]26[Sm]4[Ge@]45[Sm]1[Sm@@]324\nSm (2i) [Ge]1[Ru@@]23[Sm@]41[Sm@@]3([Ge]2)[Ge]1[Sm]2356[Ge]4[Ru@]42[Ge]3[Ru]254[Ru]1[Ge]62\nGe (2i) [Sm]1234[Sm]567[Ru]893[Sm@@]32[Sm]2%10%11[Ge@@]%121[Sm]452[Sm@]7%10[Sm]93%11[Ge@@]68%12\nSm (2i) [Sm][Ge@]12[Sm][Ge@@]34[Ru][Ge@]56[Ge@]78[Sm]2[Sm]1[Ge@@]12[Sm]457[Ge@]1([Ru]3)[Sm@@]682", + "composition": "Ge4Ru2Sm4", + "cif_symmetrized": "data_Sm2Ge2Ru\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.08\n_cell_length_b 4.34\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sm2Ge2Ru\n_chemical_formula_sum 'Sm8 Ge8 Ru4'\n_cell_volume 439.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.5 0.67 1.0\n Sm Sm1 4 0.18 0.5 0.11 1.0\n Ge Ge2 4 0.01 0.0 0.87 1.0\n Ge Ge3 4 0.15 0.0 0.57 1.0\n Ru Ru4 4 0.23 0.0 0.38 1.0\n", + "cif_p1": "data_Sm2Ge2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.95\n_cell_length_c 9.41\n_cell_angle_alpha 82.75\n_cell_angle_beta 76.67\n_cell_angle_gamma 68.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ge2Ru\n_chemical_formula_sum 'Sm4 Ge4 Ru2'\n_cell_volume 219.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.32 0.26 0.11 1.0\n Sm Sm7 1 0.68 0.74 0.89 1.0\n Sm Sm8 1 0.5 0.33 0.67 1.0\n Sm Sm9 1 0.5 0.67 0.33 1.0\n Ge Ge0 1 0.01 0.86 0.13 1.0\n Ge Ge1 1 0.99 0.14 0.87 1.0\n Ge Ge2 1 0.85 0.73 0.57 1.0\n Ge Ge3 1 0.15 0.27 0.43 1.0\n Ru Ru4 1 0.23 0.92 0.62 1.0\n Ru Ru5 1 0.77 0.08 0.38 1.0\n", + "zmatrix": "Sm\nSm 1 8.9\nSm 2 3.8 1 24\nSm 3 3.6 1 41 2 0\nGe 4 3.0 1 58 3 -136\nGe 3 3.0 2 58 4 136\nGe 2 3.0 4 23 3 128\nGe 1 3.0 3 23 4 -128\nRu 7 2.5 4 67 3 -75\nRu 8 2.5 3 67 4 75", + "mbid": "mb-log-kvrh-01405", + "atom_sequences": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru", + "atom_sequences_plusplus": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru 4.34 5.95 9.41 82 76 68", + "crystal_text_llm": "4.3 5.9 9.4\n82 76 68\nSm\n0.32 0.26 0.11\nSm\n0.68 0.74 0.89\nSm\n0.50 0.33 0.67\nSm\n0.50 0.67 0.33\nGe\n0.01 0.86 0.13\nGe\n0.99 0.14 0.87\nGe\n0.85 0.73 0.57\nGe\n0.15 0.27 0.43\nRu\n0.23 0.92 0.62\nRu\n0.77 0.08 0.38", + "slices": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru 0 4 o - o 0 4 o o o 0 4 + - o 0 5 - o - 0 5 o o - 0 3 o - o 0 3 - o o 0 3 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 1 o - - 1 2 o o o 1 2 + o o 1 2 o + o 1 8 o o o 1 8 + o o 1 5 - + o 1 5 o o o 1 5 o + o 1 4 o o + 1 4 + o + 1 6 o o o 2 7 o o o 2 7 + o o 2 8 o - o 2 8 + - o 2 8 o o o 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o - o 2 6 o o o 2 9 o o o 2 3 o o o 3 9 o o o 3 9 - + o 3 9 o + o 3 7 o o o 3 7 o + o 3 7 + o o 3 4 o o o 3 4 + o o 3 8 o o o 3 6 - o o 3 6 o o o 4 9 - + o 4 5 - + - 5 8 + - o 6 8 o o o 6 8 + o o 6 7 + o o 6 9 o + o 7 9 - o o 7 9 o o o 7 8 o - o " + }, + { + "local_env": "C2/m\nZr (2i) Cl[Zr@]12[Zr]345[Zr]671[Zr]123[Zr]2[Zr]6[Zr]7[Zr@]5([Zr@]4([Zr]12)Cl)Cl\nCl (2i) Cl[Zr]1(Cl)[Zr]([Zr]1(Cl)Cl)(Cl)(Cl)Cl", + "composition": "Cl2Zr2", + "cif_symmetrized": "data_ZrCl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 29.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ZrCl\n_chemical_formula_sum 'Zr6 Cl6'\n_cell_volume 305.46\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 6 0.0 0.0 0.37 1.0\n Cl Cl1 6 0.0 0.0 0.1 1.0\n", + "cif_p1": "data_ZrCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.46\n_cell_length_c 10.06\n_cell_angle_alpha 99.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCl\n_chemical_formula_sum 'Zr2 Cl2'\n_cell_volume 101.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.63 0.25 0.88 1.0\n Zr Zr3 1 0.37 0.75 0.12 1.0\n Cl Cl0 1 0.9 0.8 0.7 1.0\n Cl Cl1 1 0.1 0.2 0.3 1.0\n", + "zmatrix": "Zr\nZr 1 8.2\nCl 1 2.7 2 29\nCl 2 2.7 3 42 1 0", + "mbid": "mb-log-kvrh-01412", + "atom_sequences": "Zr Zr Cl Cl", + "atom_sequences_plusplus": "Zr Zr Cl Cl 3.45 3.46 10.06 99 90 119", + "crystal_text_llm": "3.5 3.5 10.1\n99 90 119\nZr\n0.63 0.25 0.88\nZr\n0.37 0.75 0.12\nCl\n0.90 0.80 0.70\nCl\n0.10 0.20 0.30", + "slices": "Zr Zr Cl Cl 0 2 - - o 0 2 o o o 0 2 o - o 0 1 o - + 0 1 o o + 0 1 + o + 1 3 o + o 1 3 o o o 1 3 + + o " + }, + { + "local_env": "I4_1/a\nSi (2a) [P][Si]([P])([P])[P]\nCu (8f) [P][Cu]12([P])[P][Cu]2[P]1\nP (8f) [P][P]([Cu])([P])[P]\nP (8f) [Si]P1([P])([Cu])[Cu][Cu]1", + "composition": "Cu8P16Si2", + "cif_symmetrized": "data_Cu4SiP8\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 12.23\n_cell_length_b 12.23\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Cu4SiP8\n_chemical_formula_sum 'Cu16 Si4 P32'\n_cell_volume 857.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 16 0.01 0.3 0.82 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n P P2 16 0.09 0.88 0.75 1.0\n P P3 16 0.15 0.23 0.02 1.0\n", + "cif_p1": "data_Cu4SiP8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 9.11\n_cell_length_c 9.11\n_cell_angle_alpha 84.31\n_cell_angle_beta 71.64\n_cell_angle_gamma 71.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu4SiP8\n_chemical_formula_sum 'Cu8 Si2 P16'\n_cell_volume 428.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu18 1 0.64 0.54 0.06 1.0\n Cu Cu19 1 0.7 0.44 0.54 1.0\n Cu Cu20 1 0.68 0.06 0.96 1.0\n Cu Cu21 1 0.24 0.96 0.44 1.0\n Cu Cu22 1 0.36 0.46 0.94 1.0\n Cu Cu23 1 0.3 0.56 0.46 1.0\n Cu Cu24 1 0.32 0.94 0.04 1.0\n Cu Cu25 1 0.76 0.04 0.56 1.0\n Si Si0 1 0.12 0.25 0.75 1.0\n Si Si1 1 0.88 0.75 0.25 1.0\n P P2 1 0.0 0.95 0.28 1.0\n P P3 1 0.46 0.28 0.55 1.0\n P P4 1 0.72 0.78 0.05 1.0\n P P5 1 0.76 0.45 0.78 1.0\n P P6 1 1.0 0.05 0.72 1.0\n P P7 1 0.54 0.72 0.45 1.0\n P P8 1 0.28 0.22 0.95 1.0\n P P9 1 0.24 0.55 0.22 1.0\n P P10 1 0.26 0.87 0.82 1.0\n P P11 1 0.08 0.68 0.87 1.0\n P P12 1 0.63 0.82 0.63 1.0\n P P13 1 0.95 0.63 0.68 1.0\n P P14 1 0.74 0.13 0.18 1.0\n P P15 1 0.92 0.32 0.13 1.0\n P P16 1 0.37 0.18 0.37 1.0\n P P17 1 0.05 0.37 0.32 1.0\n", + "zmatrix": "Cu\nCu 1 4.5\nCu 2 4.9 1 145\nCu 2 4.8 1 64 3 -141\nCu 2 3.6 3 46 4 10\nCu 2 2.5 1 53 4 53\nCu 4 3.6 1 46 6 -146\nCu 3 3.6 2 46 6 81\nSi 5 3.5 8 45 6 68\nSi 1 3.5 4 45 2 -68\nP 4 2.3 7 40 6 -78\nP 9 2.3 2 28 8 -49\nP 10 2.3 7 28 1 49\nP 5 2.3 2 40 12 142\nP 8 2.3 3 40 14 69\nP 10 2.3 6 28 4 49\nP 9 2.3 3 28 5 -49\nP 1 2.3 6 40 11 -69\nP 16 3.4 4 72 5 -27\nP 19 2.2 5 36 6 63\nP 16 2.2 19 39 4 107\nP 14 2.2 21 39 2 107\nP 12 3.4 8 72 1 27\nP 23 2.2 1 36 2 -63\nP 12 2.2 23 39 8 -107\nP 18 2.2 25 39 6 -107", + "mbid": "mb-log-kvrh-01422", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P 5.74 9.11 9.11 84 71 71", + "crystal_text_llm": "5.7 9.1 9.1\n84 71 71\nCu\n0.64 0.54 0.06\nCu\n0.70 0.44 0.54\nCu\n0.68 0.06 0.96\nCu\n0.24 0.96 0.44\nCu\n0.36 0.46 0.94\nCu\n0.30 0.56 0.46\nCu\n0.32 0.94 0.04\nCu\n0.76 0.04 0.56\nSi\n0.12 0.25 0.75\nSi\n0.88 0.75 0.25\nP\n0.00 0.95 0.28\nP\n0.46 0.28 0.55\nP\n0.72 0.78 0.05\nP\n0.76 0.45 0.78\nP\n1.00 0.05 0.72\nP\n0.54 0.72 0.45\nP\n0.28 0.22 0.95\nP\n0.24 0.55 0.22\nP\n0.26 0.87 0.82\nP\n0.08 0.68 0.87\nP\n0.63 0.82 0.63\nP\n0.95 0.63 0.68\nP\n0.74 0.13 0.18\nP\n0.92 0.32 0.13\nP\n0.37 0.18 0.37\nP\n0.05 0.37 0.32", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P 0 4 o o - 0 17 o o o 0 13 o o - 0 23 o o o 0 12 o o o 1 11 o o o 1 15 o o o 1 5 o o o 1 25 + o o 1 13 o o o 2 6 o - + 2 12 o - + 2 16 o o o 2 14 o o o 2 22 o o + 3 10 o o o 3 14 - + o 3 7 - + o 3 15 o o o 3 24 o + o 4 16 o o o 4 19 o o o 4 17 o o + 4 13 o o o 5 17 o o o 5 21 - o o 5 11 o o o 5 15 o o o 6 18 o o - 6 10 o o o 6 12 o o o 6 16 o + - 7 20 o - o 7 11 o o o 7 10 + - o 7 14 o o o 8 14 - o o 8 13 - o o 8 16 o o o 8 11 o o o 9 15 o o o 9 12 o o o 9 17 + o o 9 10 + o o 10 22 - + o 11 24 o o o 12 19 + o - 13 21 o o o 14 18 + - o 15 20 o o o 16 23 - o + 17 25 o o o 18 19 o o o 18 20 o o o 19 21 - o o 20 21 o o o 22 24 o o o 22 23 o o o 23 25 + o o 24 25 o o o " + }, + { + "local_env": "Pnma\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba].Br[Ba].Br[Ba]\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba]Br.Br[Ba].[Br].[Br]\nBa (4c) Br[Ba]Br.[Br].[Br].[Br].[Br].[Br].[Br].[Br]", + "composition": "Ba4Br8", + "cif_symmetrized": "data_BaBr2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.41\n_cell_length_b 5.07\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BaBr2\n_chemical_formula_sum 'Ba4 Br8'\n_cell_volume 430.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.25 0.25 0.89 1.0\n Br Br1 4 0.02 0.25 0.17 1.0\n Br Br2 4 0.14 0.25 0.57 1.0\n", + "cif_p1": "data_BaBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 8.41\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBr2\n_chemical_formula_sum 'Ba4 Br8'\n_cell_volume 430.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.25 0.75 0.39 1.0\n Ba Ba9 1 0.75 0.25 0.61 1.0\n Ba Ba10 1 0.25 0.25 0.11 1.0\n Ba Ba11 1 0.75 0.75 0.89 1.0\n Br Br0 1 0.25 0.52 0.67 1.0\n Br Br1 1 0.75 0.48 0.33 1.0\n Br Br2 1 0.25 0.02 0.83 1.0\n Br Br3 1 0.75 0.98 0.17 1.0\n Br Br4 1 0.75 0.86 0.57 1.0\n Br Br5 1 0.25 0.14 0.43 1.0\n Br Br6 1 0.75 0.36 0.93 1.0\n Br Br7 1 0.25 0.64 0.07 1.0\n", + "zmatrix": "Ba\nBa 1 5.4\nBa 1 5.0 2 66\nBa 2 5.0 1 66 3 180\nBr 1 3.4 2 39 4 -56\nBr 2 3.4 1 39 3 56\nBr 2 3.9 5 76 4 110\nBr 1 3.9 6 76 3 -110\nBr 4 3.3 1 31 5 156\nBr 3 3.3 2 31 6 -156\nBr 2 3.3 4 41 7 -41\nBr 1 3.3 3 41 8 41", + "mbid": "mb-log-kvrh-01434", + "atom_sequences": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br 5.07 8.41 10.09 90 90 90", + "crystal_text_llm": "5.1 8.4 10.1\n90 90 90\nBa\n0.25 0.75 0.39\nBa\n0.75 0.25 0.61\nBa\n0.25 0.25 0.11\nBa\n0.75 0.75 0.89\nBr\n0.25 0.52 0.67\nBr\n0.75 0.48 0.33\nBr\n0.25 0.02 0.83\nBr\n0.75 0.98 0.17\nBr\n0.75 0.86 0.57\nBr\n0.25 0.14 0.43\nBr\n0.75 0.36 0.93\nBr\n0.25 0.64 0.07", + "slices": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br 0 5 - o o 0 5 o o o 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 11 o o o 0 4 o o o 0 9 o + o 1 9 o o o 1 9 + o o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 8 o - o 1 5 o o o 1 10 o o o 2 7 - - o 2 7 o - o 2 10 - o - 2 10 o o - 2 5 - o o 2 5 o o o 2 6 o o - 2 9 o o o 2 11 o o o 3 4 o o o 3 4 + o o 3 11 o o + 3 11 + o + 3 6 o + o 3 6 + + o 3 10 o o o 3 8 o o o 3 7 o o + 4 5 - o o 4 5 o o o 4 10 - o o 4 10 o o o 4 8 - o o 4 8 o o o 4 9 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 11 o o o 5 11 + o o 5 10 o o - 5 8 o o o 6 8 - - o 6 8 o - o 6 7 - - + 6 7 o - + 6 10 - o o 6 10 o o o 6 11 o - + 6 9 o o o 7 11 o o o 7 11 + o o 7 9 o + o 7 9 + + o 7 8 o o o 7 10 o + - 8 9 o + o 8 9 + + o 10 11 o o + 10 11 + o + " + }, + { + "local_env": "P6/mmm\nBa (1a) [Ba]1[Au]234[Au@]56[Au@]74[Au@@]48[Au@]93[Au@@]32[Au@]26[Au@]65[Au@@]5%10[Au]%11%121[Au@@]15[Au@]78[Au@@]51[Au@@]%11([Au@@]1%12[Au@]32[Au@@]6%101)[Au@@]495\nAu (2c) [Ba]1[Au@]23[Ba][Au@@]45[Ba][Au@@]61[Au@@]17[Au@@]83[Au]391([Au@@]12[Au@@]63[Au@@]491)[Au@@]578\nAu (3g) [Ba]1[Au]234[Ba][Au]561[Au]1784[Au]43[Au]2[Au]274[Ba][Au]38([Au]5[Au]613)[Ba]2", + "composition": "Au5Ba", + "cif_symmetrized": "data_BaAu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaAu5\n_chemical_formula_sum 'Ba1 Au5'\n_cell_volume 139.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BaAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAu5\n_chemical_formula_sum 'Ba1 Au5'\n_cell_volume 139.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ba\nAu 1 3.4\nAu 2 2.8 1 72\nAu 2 2.8 3 63 1 79\nAu 4 3.0 1 67 2 153\nAu 4 2.8 5 58 2 41", + "mbid": "mb-log-kvrh-01435", + "atom_sequences": "Ba Au Au Au Au Au", + "atom_sequences_plusplus": "Ba Au Au Au Au Au 5.95 5.95 4.54 90 90 120", + "crystal_text_llm": "5.9 5.9 4.5\n90 90 119\nBa\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", + "slices": "Ba Au Au Au Au Au 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P2_13\nAu (4a) [Au]1[Au][Be][Au]23([Be]1)[Be][Au][Au]1[Be][Au]([Be]3)([Au][Be]2)[Be]1\nBe (4a) [Be]1[Au@@]23[Be][Au]4567[Au@]81[Au@]12[Au@@]8([Au]2([Au]34([Be]2)[Be]5)([Be]1)[Be]7)[Be]6", + "composition": "Au4Be4", + "cif_symmetrized": "data_BeAu\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BeAu\n_chemical_formula_sum 'Be4 Au4'\n_cell_volume 105.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.15 0.35 0.65 1.0\n Au Au1 4 0.16 0.16 0.16 1.0\n", + "cif_p1": "data_BeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAu\n_chemical_formula_sum 'Be4 Au4'\n_cell_volume 105.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.15 0.35 0.65 1.0\n Be Be1 1 0.35 0.65 0.15 1.0\n Be Be2 1 0.65 0.15 0.35 1.0\n Be Be3 1 0.85 0.85 0.85 1.0\n Au Au4 1 0.84 0.66 0.34 1.0\n Au Au5 1 0.66 0.34 0.84 1.0\n Au Au6 1 0.34 0.84 0.66 1.0\n Au Au7 1 0.16 0.16 0.16 1.0\n", + "zmatrix": "Be\nBe 1 2.9\nBe 1 2.9 2 60\nBe 1 4.1 2 69 3 77\nAu 2 2.5 3 55 4 37\nAu 3 2.5 4 35 1 -58\nAu 1 2.5 2 55 4 37\nAu 1 2.5 2 55 3 -66", + "mbid": "mb-log-kvrh-01437", + "atom_sequences": "Be Be Be Be Au Au Au Au", + "atom_sequences_plusplus": "Be Be Be Be Au Au Au Au 4.72 4.72 4.72 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nBe\n0.15 0.35 0.65\nBe\n0.35 0.65 0.15\nBe\n0.65 0.15 0.35\nBe\n0.85 0.85 0.85\nAu\n0.84 0.66 0.34\nAu\n0.66 0.34 0.84\nAu\n0.34 0.84 0.66\nAu\n0.16 0.16 0.16", + "slices": "Be Be Be Be Au Au Au Au 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o o o 0 3 - - o 0 3 - o o 0 4 - o o 0 7 o o o 0 7 o o + 0 6 o - o 0 6 o o o 0 1 o o o 0 1 o o + 1 7 o o o 1 7 o + o 1 6 o o - 1 6 o o o 1 3 - o - 1 3 o o - 1 4 - o o 1 4 o o o 1 5 o o - 1 2 o o o 1 2 o + o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 o - o 2 4 o o o 2 3 o - - 2 3 o - o 2 5 o o - 2 5 o o o 3 6 o o o 3 6 + o o 3 5 o o o 3 5 o + o 3 4 o o o 3 4 o o + 3 7 + + + 4 5 o o - 4 5 o o o 4 6 o o o 4 6 + o o 4 7 + o o 4 7 + + o 5 6 o - o 5 6 o o o 5 7 o o + 5 7 + o + 6 7 o + o 6 7 o + + " + }, + { + "local_env": "Pm-3m\nRu (1a) [Sc]1234[Sc@]56[Ru@]71[Sc]1894[Ru@]43[Sc]3%10%11%12[Ru@@]25[Sc]25%133[Ru@@]36[Sc]671[Ru@]18[Sc]784%10[Ru]9%1126[Sc]5317[Ru@]%12%138\nSc (1b) [Sc@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Sc]2581[Ru]1458[Sc@]63[Ru]365[Sc@]%12%13[Ru@]53[Sc@@]%10%11[Ru]24([Sc@@]791)[Sc@]865", + "composition": "RuSc", + "cif_symmetrized": "data_ScRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScRu\n_chemical_formula_sum 'Sc1 Ru1'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu\n_chemical_formula_sum 'Sc1 Ru1'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nRu 1 2.8", + "mbid": "mb-log-kvrh-01450", + "atom_sequences": "Sc Ru", + "atom_sequences_plusplus": "Sc Ru 3.21 3.21 3.21 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nSc\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Sc Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-62m\nRh (1b) [In]12[In]3[In]1[Rh]1423[In]2[In]1[In]42.[Nd].[Nd].[Nd]\nRh (2c) [In]12[Nd@@]34[Nd@@]51[Nd]167[Rh]89%102[Nd]24([Nd@]31[In]7%10)[Nd]568[In]92\nIn (3f) [In]12[In]3[Rh]451[In]1[Rh]623[Nd@@]23[Nd@@]74[Rh@@]42[Nd]287[Nd@]75[Nd@@]56[Rh]127[Nd]3485\nNd (3g) [In]1[Rh]2[In]3[In]4[Rh]1[Nd]1562[Rh]234[In]3[Rh]5[In]6[Rh]1[In]23", + "composition": "In3Nd3Rh3", + "cif_symmetrized": "data_NdInRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NdInRh\n_chemical_formula_sum 'Nd3 In3 Rh3'\n_cell_volume 206.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.25 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NdInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdInRh\n_chemical_formula_sum 'Nd3 In3 Rh3'\n_cell_volume 206.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.59 0.0 0.5 1.0\n Nd Nd7 1 0.41 0.41 0.5 1.0\n Nd Nd8 1 0.0 0.59 0.5 1.0\n In In3 1 0.25 0.0 0.0 1.0\n In In4 1 0.75 0.75 0.0 1.0\n In In5 1 0.0 0.25 0.0 1.0\n Rh Rh0 1 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.33 0.67 0.0 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Nd\nNd 1 4.0\nNd 2 4.0 1 153\nIn 1 3.3 2 55 3 49\nIn 2 3.3 4 98 1 97\nIn 4 3.3 3 24 2 -159\nRh 6 2.8 4 54 2 -72\nRh 6 2.9 5 30 2 112\nRh 5 2.9 4 30 1 39", + "mbid": "mb-log-kvrh-01455", + "atom_sequences": "Nd Nd Nd In In In Rh Rh Rh", + "atom_sequences_plusplus": "Nd Nd Nd In In In Rh Rh Rh 7.64 7.64 4.08 90 90 120", + "crystal_text_llm": "7.6 7.6 4.1\n90 90 119\nNd\n0.59 0.00 0.50\nNd\n0.41 0.41 0.50\nNd\n0.00 0.59 0.50\nIn\n0.25 0.00 0.00\nIn\n0.75 0.75 0.00\nIn\n0.00 0.25 0.00\nRh\n0.00 0.00 0.50\nRh\n0.33 0.67 0.00\nRh\n0.67 0.33 0.00", + "slices": "Nd Nd Nd In In In Rh Rh Rh 0 7 o - o 0 7 o - + 0 8 o o o 0 8 o o + 0 3 o o o 0 3 o o + 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 0 6 + o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 2 8 - o o 2 8 - o + 2 4 - o o 2 4 - o + 2 6 o + o 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 7 o o o 2 7 o o + 3 4 - - o 3 6 o o - 3 6 o o o 3 5 o o o 3 7 o - o 3 8 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 4 5 + + o 5 8 - o o 5 6 o o - 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P2_13\nBa (4a) [Ba]1[Pt]2[Ba][Ge]1[Pt]1[Ba][Ge]([Ba]1)[Pt]1[Ba][Ge]2[Ba]1.[Ge][Ba][Pt]\nPt (4a) [Ge][Pt]([Ba])([Ge])[Ge]\nGe (4a) [Pt][Ge]([Pt])[Pt]", + "composition": "Ba4Ge4Pt4", + "cif_symmetrized": "data_BaGePt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.85\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BaGePt\n_chemical_formula_sum 'Ba4 Ge4 Pt4'\n_cell_volume 321.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.14 0.14 0.14 1.0\n Ge Ge1 4 0.16 0.34 0.66 1.0\n Pt Pt2 4 0.09 0.59 0.91 1.0\n", + "cif_p1": "data_BaGePt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.85\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGePt\n_chemical_formula_sum 'Ba4 Ge4 Pt4'\n_cell_volume 321.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.14 0.14 0.14 1.0\n Ba Ba5 1 0.64 0.36 0.86 1.0\n Ba Ba6 1 0.36 0.86 0.64 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n Ge Ge0 1 0.34 0.66 0.16 1.0\n Ge Ge1 1 0.16 0.34 0.66 1.0\n Ge Ge2 1 0.66 0.16 0.34 1.0\n Ge Ge3 1 0.84 0.84 0.84 1.0\n Pt Pt8 1 0.41 0.41 0.41 1.0\n Pt Pt9 1 0.09 0.59 0.91 1.0\n Pt Pt10 1 0.91 0.09 0.59 1.0\n Pt Pt11 1 0.59 0.91 0.09 1.0\n", + "zmatrix": "Ba\nBa 1 6.3\nBa 2 4.2 1 70\nBa 2 4.2 3 60 1 78\nGe 3 3.6 1 34 4 63\nGe 2 3.6 3 59 1 -36\nGe 4 3.6 1 34 2 63\nGe 2 3.6 3 54 4 65\nPt 5 2.5 6 31 7 -13\nPt 6 2.5 3 57 2 95\nPt 7 2.5 2 57 4 95\nPt 5 2.5 4 57 3 95", + "mbid": "mb-log-kvrh-01461", + "atom_sequences": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt 6.85 6.85 6.85 90 90 90", + "crystal_text_llm": "6.9 6.9 6.9\n90 90 90\nBa\n0.14 0.14 0.14\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.86 0.64 0.36\nGe\n0.34 0.66 0.16\nGe\n0.16 0.34 0.66\nGe\n0.66 0.16 0.34\nGe\n0.84 0.84 0.84\nPt\n0.41 0.41 0.41\nPt\n0.09 0.59 0.91\nPt\n0.91 0.09 0.59\nPt\n0.59 0.91 0.09", + "slices": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt 0 9 o - - 0 9 o o - 0 10 - o - 0 10 - o o 0 11 - - o 0 11 o - o 0 7 - - - 0 3 - - o 0 3 - o o 0 1 - o - 0 1 o o - 0 6 - o o 0 6 o o o 0 2 o - - 0 2 o - o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 0 8 o o o 1 5 o o o 1 5 + o o 1 2 o - o 1 2 o o o 1 11 o - + 1 11 o o + 1 8 o o o 1 8 o o + 1 4 o o + 1 9 o o o 1 9 + o o 1 10 o o o 1 6 o o o 1 6 o o + 1 7 o - o 1 7 o o o 1 3 o o o 1 3 o o + 2 4 o o o 2 4 o o + 2 3 - o o 2 3 o o o 2 9 o o o 2 5 o o o 2 5 o + o 2 7 - o o 2 7 o o o 2 10 - + o 2 10 o + o 2 8 o o o 2 8 o + o 2 6 o + o 2 11 o o o 2 11 o o + 3 6 o o o 3 6 o + o 3 8 o o o 3 8 + o o 3 11 o o o 3 4 o o o 3 4 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 5 + o o 3 10 o o o 3 10 o + o 4 9 o o - 4 8 o o o 4 11 o o o 5 10 - o o 5 9 o o o 5 8 o o o 6 11 o - o 6 8 o o o 6 10 o o o 7 11 o o + 7 9 + o o 7 10 o + o " + }, + { + "local_env": "Cmcm\nTa (2c) [N][Ta]([N])([N])([N])([N])[N]\nN (2c) [Ta][N]([Ta])([Ta])[Ta]\nTa (4f) [N][Ta]([N])([N])([N])([N])[N]\nN (4f) [N][Ta]N([Ta])[Ta]\nN (4f) [Ta][N]([Ta])([Ta])[Ta]", + "composition": "N10Ta6", + "cif_symmetrized": "data_Ta3N5\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.9\n_cell_length_b 10.33\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta12 N20'\n_cell_volume 417.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 8 0.0 0.13 0.56 1.0\n Ta Ta1 4 0.0 0.2 0.25 1.0\n N N2 8 0.0 0.05 0.12 1.0\n N N3 8 0.0 0.31 0.07 1.0\n N N4 4 0.0 0.24 0.75 1.0\n", + "cif_p1": "data_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 5.52\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta6 N10'\n_cell_volume 208.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.8 0.61 0.75 1.0\n Ta Ta1 1 0.13 0.27 0.94 1.0\n Ta Ta2 1 0.87 0.73 0.06 1.0\n Ta Ta3 1 0.87 0.73 0.44 1.0\n Ta Ta4 1 0.2 0.39 0.25 1.0\n Ta Ta5 1 0.13 0.27 0.56 1.0\n N N6 1 0.95 0.91 0.88 1.0\n N N7 1 0.31 0.62 0.07 1.0\n N N8 1 0.69 0.38 0.93 1.0\n N N9 1 0.31 0.62 0.43 1.0\n N N10 1 0.76 0.53 0.25 1.0\n N N11 1 0.69 0.38 0.57 1.0\n N N12 1 0.95 0.91 0.62 1.0\n N N13 1 0.05 0.09 0.38 1.0\n N N14 1 0.24 0.47 0.75 1.0\n N N15 1 0.05 0.09 0.12 1.0\n", + "zmatrix": "Ta\nTa 1 3.3\nTa 1 7.2 2 130\nTa 1 3.3 3 6 2 -129\nTa 3 3.3 4 53 1 48\nTa 5 3.3 1 31 4 -180\nN 1 2.1 2 90 4 134\nN 3 2.0 5 40 4 -139\nN 2 2.0 1 40 7 -75\nN 4 2.0 5 40 6 -51\nN 5 2.1 3 43 4 -35\nN 6 2.0 1 40 4 51\nN 4 2.1 1 37 7 0\nN 6 2.1 5 37 10 -180\nN 1 2.1 6 43 2 -35\nN 5 2.1 14 82 8 0", + "mbid": "mb-log-kvrh-01463", + "atom_sequences": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N 3.9 5.52 10.36 90 90 110", + "crystal_text_llm": "3.9 5.5 10.4\n90 90 110\nTa\n0.80 0.61 0.75\nTa\n0.13 0.27 0.94\nTa\n0.87 0.73 0.06\nTa\n0.87 0.73 0.44\nTa\n0.20 0.39 0.25\nTa\n0.13 0.27 0.56\nN\n0.95 0.91 0.88\nN\n0.31 0.62 0.07\nN\n0.69 0.38 0.93\nN\n0.31 0.62 0.43\nN\n0.76 0.53 0.25\nN\n0.69 0.38 0.57\nN\n0.95 0.91 0.62\nN\n0.05 0.09 0.38\nN\n0.24 0.47 0.75\nN\n0.05 0.09 0.12", + "slices": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N 0 14 o o o 0 14 + o o 0 11 o o o 0 8 o o o 0 12 o o o 0 6 o o o 1 8 - o o 1 8 o o o 1 6 - - o 1 15 o o + 1 14 o o o 1 7 o o + 2 7 o o o 2 7 + o o 2 15 + + o 2 8 o o - 2 10 o o o 2 6 o o - 3 9 o o o 3 9 + o o 3 13 + + o 3 10 o o o 3 11 o o o 3 12 o o o 4 10 - o o 4 10 o o o 4 15 o o o 4 13 o o o 4 7 o o o 4 9 o o o 5 11 - o o 5 11 o o o 5 13 o o o 5 12 - - o 5 9 o o o 5 14 o o o " + }, + { + "local_env": "P6_3mc\nDy (2a) [Au]12[Ge@]34[Dy]5672[Ge@@]21[Dy]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Dy]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Dy@]34[Dy]5[Au]673[Dy]382[Au]29([Dy@]%101[Au]45([Dy]2%10)[Ge@]789)[Dy]63\nAu (2b) [Dy]12[Dy]3[Ge]4[Dy@@]56[Ge@@]71[Au]1835[Ge@]32[Dy]2[Dy]413[Ge@@]82[Dy]67", + "composition": "Au2Dy2Ge2", + "cif_symmetrized": "data_DyGeAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural DyGeAu\n_chemical_formula_sum 'Dy2 Ge2 Au2'\n_cell_volume 127.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.34 1.0\n Ge Ge1 2 0.33 0.67 0.55 1.0\n Au Au2 2 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_DyGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGeAu\n_chemical_formula_sum 'Dy2 Ge2 Au2'\n_cell_volume 127.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.84 1.0\n Dy Dy3 1 0.0 0.0 0.34 1.0\n Ge Ge0 1 0.67 0.33 0.05 1.0\n Ge Ge1 1 0.33 0.67 0.55 1.0\n Au Au4 1 0.67 0.33 0.63 1.0\n Au Au5 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nGe 2 3.4 1 130\nGe 2 3.0 1 59 3 -60\nAu 4 2.7 1 59 2 -81\nAu 3 2.7 2 59 4 -51", + "mbid": "mb-log-kvrh-01464", + "atom_sequences": "Dy Dy Ge Ge Au Au", + "atom_sequences_plusplus": "Dy Dy Ge Ge Au Au 4.48 4.48 7.33 90 90 120", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 120\nDy\n0.00 0.00 0.84\nDy\n0.00 0.00 0.34\nGe\n0.67 0.33 0.05\nGe\n0.33 0.67 0.55\nAu\n0.67 0.33 0.63\nAu\n0.33 0.67 0.13", + "slices": "Dy Dy Ge Ge Au Au 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o + 0 2 - - + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o - 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o o " + }, + { + "local_env": "Cmcm\nAl (2a) [Al]1[Y]2345[Al][Y]6781[Al]14[Y]45([Al]2)([Al]3)[Al][Y]81([Al]6)([Al]7)[Al]4\nNi (2c) [Al][Ni]1234[Al@]56[Al@]72[Al]283[Al@]31[Al]1[Al]945[Y]672[Y]8319\nAl (2c) [Al][Y]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nY (2c) [Al][Y]1234[Al]5[Ni]674[Al]1[Al]147[Al]2[Ni]24[Al]3[Al]5612.[Al].[Al].[Al].[Al].[Al].[Al]\nAl (4f) [Al]1[Y]234[Y]561[Ni]173[Al]384[Ni]49([Al]2)[Al]2%1073[Al]361[Y]184[Ni]23([Al]5)[Al]9%101", + "composition": "Al8Ni2Y2", + "cif_symmetrized": "data_YAl4Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.06\n_cell_length_b 15.44\n_cell_length_c 6.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YAl4Ni\n_chemical_formula_sum 'Y4 Al16 Ni4'\n_cell_volume 415.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.38 0.25 1.0\n Al Al1 8 0.0 0.19 0.05 1.0\n Al Al2 4 0.0 0.0 0.0 1.0\n Al Al3 4 0.0 0.42 0.75 1.0\n Ni Ni4 4 0.0 0.27 0.75 1.0\n", + "cif_p1": "data_YAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 6.63\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl4Ni\n_chemical_formula_sum 'Y2 Al8 Ni2'\n_cell_volume 207.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y10 1 0.38 0.75 0.77 1.0\n Y Y11 1 0.62 0.25 0.23 1.0\n Al Al0 1 0.81 0.05 0.62 1.0\n Al Al1 1 0.19 0.95 0.38 1.0\n Al Al2 1 0.19 0.55 0.38 1.0\n Al Al3 1 0.81 0.45 0.62 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n Al Al6 1 0.42 0.25 0.85 1.0\n Al Al7 1 0.58 0.75 0.15 1.0\n Ni Ni8 1 0.27 0.25 0.55 1.0\n Ni Ni9 1 0.73 0.75 0.45 1.0\n", + "zmatrix": "Y\nY 1 5.7\nAl 2 3.3 1 64\nAl 1 3.3 2 64 3 -180\nAl 4 2.6 2 27 1 -55\nAl 3 2.6 5 40 1 -42\nAl 5 2.9 2 64 4 76\nAl 2 3.2 7 63 5 121\nAl 6 3.0 3 64 1 12\nAl 7 2.9 4 46 5 -99\nNi 9 2.3 5 29 3 -46\nNi 10 2.3 6 29 4 46", + "mbid": "mb-log-kvrh-01483", + "atom_sequences": "Y Y Al Al Al Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Y Y Al Al Al Al Al Al Al Al Ni Ni 4.06 6.63 7.98 90 104 90", + "crystal_text_llm": "4.1 6.6 8.0\n90 104 90\nY\n0.38 0.75 0.77\nY\n0.62 0.25 0.23\nAl\n0.81 0.05 0.62\nAl\n0.19 0.95 0.38\nAl\n0.19 0.55 0.38\nAl\n0.81 0.45 0.62\nAl\n0.00 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.42 0.25 0.85\nAl\n0.58 0.75 0.15\nNi\n0.27 0.25 0.55\nNi\n0.73 0.75 0.45", + "slices": "Y Y Al Al Al Al Al Al Al Al Ni Ni 0 4 o o o 0 5 - o o 0 5 o o o 0 6 o o + 0 6 + o + 0 3 o o o 0 2 - + o 0 2 o + o 0 11 - o o 0 11 o o o 0 7 o + + 0 7 + + + 0 8 o o o 0 8 o + o 0 9 o o + 1 7 o o o 1 7 + o o 1 9 o - o 1 9 o o o 1 3 o - o 1 3 + - o 1 6 o o o 1 6 + o o 1 8 o o - 1 10 o o o 1 10 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 5 o o o 2 11 o - o 2 3 o - o 2 3 + - o 2 10 o o o 2 10 + o o 2 8 o o o 2 8 + o o 2 7 + o + 2 5 o o o 3 9 - o o 3 9 o o o 3 11 - o o 3 11 o o o 3 7 o + o 3 4 o o o 3 10 o + o 4 6 o o o 4 5 - o o 4 5 o o o 4 9 - o o 4 9 o o o 4 11 - o o 4 11 o o o 4 10 o o o 5 10 o o o 5 10 + o o 5 8 o o o 5 8 + o o 5 11 o o o 5 6 + o + 6 8 - o - 6 8 o o - 6 9 - o o 6 9 o o o 6 7 o o o 6 7 o + o 7 9 - - o 7 9 o - o 7 8 - o - 7 8 o o - 8 10 o o o 9 11 o o o " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[Dy]34[In]5[Dy]61[In]1[Au]7825[In]3[Dy]1([In]47)[In]68\nAu (2c) [In]12[Dy@@]34[Dy@@]51[Dy]167[Au]89%102[Dy]24([Dy@]31[In]7%10)[Dy]568[In]92\nIn (3f) [In]12[Au]345[In]6[Au]781[In]3[Dy]137[Au]792[Dy@@]51[Dy]127[Dy@@]54[Dy]468[Dy]391[Au@@]254\nDy (3g) [In]1[Au]2[In][Au]345[Dy]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", + "composition": "Au3Dy3In3", + "cif_symmetrized": "data_DyInAu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural DyInAu\n_chemical_formula_sum 'Dy3 In3 Au3'\n_cell_volume 209.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_DyInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyInAu\n_chemical_formula_sum 'Dy3 In3 Au3'\n_cell_volume 209.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.59 0.0 0.5 1.0\n Dy Dy4 1 0.41 0.41 0.5 1.0\n Dy Dy5 1 0.0 0.59 0.5 1.0\n In In0 1 0.74 0.74 0.0 1.0\n In In1 1 0.0 0.26 0.0 1.0\n In In2 1 0.26 0.0 0.0 1.0\n Au Au6 1 0.33 0.67 0.0 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 4.1\nDy 2 4.1 1 156\nIn 2 3.3 3 99 1 141\nIn 3 3.3 2 54 4 92\nIn 1 3.3 2 54 5 10\nAu 4 2.9 5 30 2 -114\nAu 6 2.9 4 30 1 -38\nAu 6 2.8 5 52 2 73", + "mbid": "mb-log-kvrh-01488", + "atom_sequences": "Dy Dy Dy In In In Au Au Au", + "atom_sequences_plusplus": "Dy Dy Dy In In In Au Au Au 7.73 7.73 4.05 90 90 120", + "crystal_text_llm": "7.7 7.7 4.0\n90 90 119\nDy\n0.59 0.00 0.50\nDy\n0.41 0.41 0.50\nDy\n0.00 0.59 0.50\nIn\n0.74 0.74 0.00\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nAu\n0.33 0.67 0.00\nAu\n0.67 0.33 0.00\nAu\n0.00 0.00 0.50", + "slices": "Dy Dy Dy In In In Au Au Au 0 6 o - o 0 6 o - + 0 5 o o o 0 5 o o + 0 7 o o o 0 7 o o + 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 8 + o o 1 4 o o o 1 4 o o + 1 8 o o o 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o o + 1 3 o o o 1 3 o o + 2 7 - o o 2 7 - o + 2 3 - o o 2 3 - o + 2 8 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 6 o o o 2 6 o o + 3 6 o o o 3 7 o o o 3 8 + + - 3 8 + + o 3 5 + + o 3 4 + + o 4 7 - o o 4 8 o o - 4 8 o o o 4 5 o o o 4 6 o o o 5 8 o o - 5 8 o o o 5 6 o - o 5 7 o o o " + }, + { + "local_env": "P4/nmm\nTi (2a) [Y]1234[Y]567[Si]893[Ti]3%101[Ti]1%11%129[Si]945[Ti@]42[Si]23%11[Y]35%10[Ti]681[Si]1%125[Ti@@]79[Y]4231\nY (2c) [Ti@]123[Si@]45[Ti@@]63[Ti]378[Ti@]92[Si@@]21[Y]1%1053[Si@@]79[Y@@]35[Y@@]72[Y@@]24[Y@]3([Si@]681)[Si]%10572\nSi (2c) [Y]123[Y]4567[Y]892[Y]2%10%111[Y]134[Ti]345[Ti]568[Si]6723[Ti]%1014[Ti]9%1156", + "composition": "Si2Ti2Y2", + "cif_symmetrized": "data_YTiSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YTiSi\n_chemical_formula_sum 'Y2 Ti2 Si2'\n_cell_volume 123.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.34 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.76 1.0\n", + "cif_p1": "data_YTiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiSi\n_chemical_formula_sum 'Y2 Ti2 Si2'\n_cell_volume 123.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.75 0.75 0.34 1.0\n Y Y5 1 0.25 0.25 0.66 1.0\n Ti Ti2 1 0.75 0.25 0.0 1.0\n Ti Ti3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.76 1.0\n Si Si1 1 0.25 0.25 0.24 1.0\n", + "zmatrix": "Y\nY 1 3.7\nTi 1 3.3 2 100\nTi 3 2.9 1 64 2 95\nSi 2 3.0 1 56 3 154\nSi 3 2.7 4 58 1 67", + "mbid": "mb-log-kvrh-01489", + "atom_sequences": "Y Y Ti Ti Si Si", + "atom_sequences_plusplus": "Y Y Ti Ti Si Si 4.04 4.04 7.6 90 90 90", + "crystal_text_llm": "4.0 4.0 7.6\n90 90 90\nY\n0.75 0.75 0.34\nY\n0.25 0.25 0.66\nTi\n0.75 0.25 0.00\nTi\n0.25 0.75 0.00\nSi\n0.75 0.75 0.76\nSi\n0.25 0.25 0.24", + "slices": "Y Y Ti Ti Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "I4/mmm\nBi (2c) [Bi]1[Ba][Bi]([Ba]1)[Bi]1[Bi]2[Ba][Bi]1[Ba]2\nCd (2d) [Cd]1[Bi]2[Cd][Bi]3[Cd@@]42[Bi]1[Cd][Bi]4[Cd]3.[Ba].[Ba].[Ba].[Ba]\nBa (2e) [Cd]1[Bi][Cd][Bi]2[Cd][Bi]([Cd][Bi]1)[Ba]2.[Bi]1[Bi][Bi][Bi]1\nBi (2e) [Cd][Bi]([Cd])[Cd].[Cd].[Ba].[Ba].[Ba].[Ba]", + "composition": "Ba2Bi4Cd2", + "cif_symmetrized": "data_BaCdBi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 24.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaCdBi2\n_chemical_formula_sum 'Ba4 Cd4 Bi8'\n_cell_volume 559.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.12 1.0\n Cd Cd1 4 0.0 0.5 0.25 1.0\n Bi Bi2 4 0.0 0.0 0.33 1.0\n Bi Bi3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaCdBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 12.74\n_cell_angle_alpha 100.79\n_cell_angle_beta 100.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdBi2\n_chemical_formula_sum 'Ba2 Cd2 Bi4'\n_cell_volume 279.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.88 0.88 0.77 1.0\n Ba Ba3 1 0.12 0.12 0.23 1.0\n Cd Cd0 1 0.25 0.75 0.5 1.0\n Cd Cd1 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.0 0.5 0.0 1.0\n Bi Bi5 1 0.67 0.67 0.34 1.0\n Bi Bi6 1 0.5 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 7.4\nCd 2 4.1 1 24\nCd 3 3.4 1 66 2 0\nBi 2 3.7 3 104 4 -129\nBi 4 3.1 3 57 2 68\nBi 5 3.4 2 63 6 86\nBi 3 3.1 4 57 1 -68", + "mbid": "mb-log-kvrh-01491", + "atom_sequences": "Ba Ba Cd Cd Bi Bi Bi Bi", + "atom_sequences_plusplus": "Ba Ba Cd Cd Bi Bi Bi Bi 4.77 4.77 12.74 100 100 90", + "crystal_text_llm": "4.8 4.8 12.7\n100 100 90\nBa\n0.88 0.88 0.77\nBa\n0.12 0.12 0.23\nCd\n0.25 0.75 0.50\nCd\n0.75 0.25 0.50\nBi\n0.00 0.50 0.00\nBi\n0.67 0.67 0.34\nBi\n0.50 0.00 0.00\nBi\n0.33 0.33 0.66", + "slices": "Ba Ba Cd Cd Bi Bi Bi Bi 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 6 o + + 0 6 + + + 0 4 + o + 0 4 + + + 1 4 o - o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 2 5 - o o 2 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 7 o o o 3 7 + o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o " + }, + { + "local_env": "I4mm\nSn (1a) [Pt][Sn@]12[Sn]3[Ba][Sn][Ba][Sn]1[Ba][Sn]2[Ba]3\nBa (1a) [Sn]1=[Pt]2[Sn][Pt]3[Sn][Pt]4[Sn][Pt]1=[Sn]1[Sn]5=[Sn]2[Sn]2[Sn@@]63[Ba][Sn@@]34[Sn]1[Pt@@]52[Sn]63\nPt (1a) [Sn][Pt]([Sn])([Sn])([Sn])[Sn]\nSn (2b) [Ba]1[Sn]2[Pt]3[Sn]4[Ba][Sn@]56[Ba][Sn@@]71[Sn@]12[Sn@]3([Pt]57)[Sn@]46[Ba]1", + "composition": "BaPtSn3", + "cif_symmetrized": "data_BaSn3Pt\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 11.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural BaSn3Pt\n_chemical_formula_sum 'Ba2 Sn6 Pt2'\n_cell_volume 279.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Sn Sn1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.42 1.0\n Pt Pt3 2 0.0 0.0 0.65 1.0\n", + "cif_p1": "data_BaSn3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 6.65\n_cell_angle_alpha 111.96\n_cell_angle_beta 111.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSn3Pt\n_chemical_formula_sum 'Ba1 Sn3 Pt1'\n_cell_volume 139.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.75 0.25 0.51 1.0\n Sn Sn1 1 0.25 0.75 0.51 1.0\n Sn Sn2 1 0.42 0.42 0.83 1.0\n Pt Pt4 1 0.65 0.65 0.31 1.0\n", + "zmatrix": "Ba\nSn 1 3.8\nSn 2 3.5 1 62\nSn 3 3.1 2 55 1 105\nPt 2 2.7 3 50 1 89", + "mbid": "mb-log-kvrh-01494", + "atom_sequences": "Ba Sn Sn Sn Pt", + "atom_sequences_plusplus": "Ba Sn Sn Sn Pt 4.97 4.97 6.65 111 111 90", + "crystal_text_llm": "5.0 5.0 6.7\n111 111 90\nBa\n0.00 0.00 0.00\nSn\n0.75 0.25 0.51\nSn\n0.25 0.75 0.51\nSn\n0.42 0.42 0.83\nPt\n0.65 0.65 0.31", + "slices": "Ba Sn Sn Sn Pt 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 o - o 1 4 o o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P2_1/m\nGe (2e) [Ge][Ge]1([Ge])[Sr][Sr]1.[Sr][Sr]\nN (2e) [Ge][N]([Sr])([Sr])[Sr]\nN (2e) [Ge][N][Sr]\nSr (2e) [Ge][N][Sr][N][Ge].[Ge].[Ge].[Ge]\nGe (2e) [N][Ge][N]\nSr (2e) [N][Sr][N].[N].[N].[N].[Ge]\nSr (2e) [N][Sr][N][Ge].[N][Ge].[Ge].[Ge]", + "composition": "Ge4N4Sr6", + "cif_symmetrized": "data_Sr3(GeN)2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 9.1\n_cell_length_b 3.91\n_cell_length_c 9.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Sr3(GeN)2\n_chemical_formula_sum 'Sr6 Ge4 N4'\n_cell_volume 318.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.12 0.75 0.35 1.0\n Sr Sr1 2 0.32 0.75 0.94 1.0\n Sr Sr2 2 0.48 0.25 0.33 1.0\n Ge Ge3 2 0.09 0.25 0.06 1.0\n Ge Ge4 2 0.24 0.25 0.65 1.0\n N N5 2 0.32 0.25 0.49 1.0\n N N6 2 0.43 0.25 0.83 1.0\n", + "cif_p1": "data_Sr3(GeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 9.1\n_cell_length_c 9.7\n_cell_angle_alpha 112.56\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(GeN)2\n_chemical_formula_sum 'Sr6 Ge4 N4'\n_cell_volume 318.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.25 0.12 0.35 1.0\n Sr Sr9 1 0.75 0.88 0.65 1.0\n Sr Sr10 1 0.25 0.52 0.67 1.0\n Sr Sr11 1 0.75 0.48 0.33 1.0\n Sr Sr12 1 0.25 0.32 0.94 1.0\n Sr Sr13 1 0.75 0.68 0.06 1.0\n Ge Ge4 1 0.25 0.91 0.94 1.0\n Ge Ge5 1 0.75 0.09 0.06 1.0\n Ge Ge6 1 0.75 0.24 0.65 1.0\n Ge Ge7 1 0.25 0.76 0.35 1.0\n N N0 1 0.25 0.57 0.17 1.0\n N N1 1 0.75 0.43 0.83 1.0\n N N2 1 0.25 0.68 0.51 1.0\n N N3 1 0.75 0.32 0.49 1.0\n", + "zmatrix": "Sr\nSr 1 6.7\nSr 1 3.8 2 30\nSr 3 3.7 2 59 1 0\nSr 3 3.8 1 90 4 -144\nSr 4 3.8 2 90 3 144\nGe 2 3.4 3 58 5 -58\nGe 1 3.4 4 58 6 58\nGe 3 3.1 5 56 1 -49\nGe 4 3.1 6 56 2 49\nN 10 1.9 6 54 4 -67\nN 9 1.9 5 54 3 67\nN 10 1.9 3 8 2 -44\nN 9 1.9 4 8 1 44", + "mbid": "mb-log-kvrh-01500", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N 3.91 9.1 9.7 112 90 90", + "crystal_text_llm": "3.9 9.1 9.7\n112 90 90\nSr\n0.25 0.12 0.35\nSr\n0.75 0.88 0.65\nSr\n0.25 0.52 0.67\nSr\n0.75 0.48 0.33\nSr\n0.25 0.32 0.94\nSr\n0.75 0.68 0.06\nGe\n0.25 0.91 0.94\nGe\n0.75 0.09 0.06\nGe\n0.75 0.24 0.65\nGe\n0.25 0.76 0.35\nN\n0.25 0.57 0.17\nN\n0.75 0.43 0.83\nN\n0.25 0.68 0.51\nN\n0.75 0.32 0.49", + "slices": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N 0 13 - o o 0 13 o o o 0 8 - o o 0 8 o o o 0 9 o - o 1 12 o o o 1 12 + o o 1 9 o o o 1 9 + o o 1 8 o + o 2 13 - o o 2 13 o o o 2 11 - o o 2 11 o o o 2 8 - o o 2 8 o o o 2 12 o o o 3 10 o o o 3 10 + o o 3 9 o o o 3 9 + o o 3 12 o o o 3 12 + o o 3 13 o o o 4 11 - o o 4 11 o o o 4 10 o o + 5 10 o o o 5 10 + o o 5 11 o o - 6 7 - + + 6 7 o + + 8 13 o o o 8 11 o o o 9 10 o o o 9 12 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Y]1[Zn]2345[Zn]6789[Zn]%10%11%121[Zn]1%138[Zn]837[Zn]374[Zn]4%14%138[Zn]8%121[Zn]1%12%13[Zn]%15%16%11[Zn]%119%10[Zn]926[Zn]265[Zn]5%15%119[Zn]9%106[Zn]632[Zn]274[Zn]%148%12[Zn]%13%1062[Zn]1%1659\nZn (4f) [Y]1234[Zn]56[Zn]7892[Zn]21[Zn]1%10%113[Zn]3%1245[Zn]4591[Zn]1967[Zn]6824[Zn]2%10[Zn]4%1135[Zn]%121[Y]9624\nZn (4i) [Zn]12[Zn]3456[Zn]7892[Zn]2%103[Zn]3%1157[Zn@@]59[Zn@@]79[Zn]%12%131[Zn]1%1447[Zn]46%12[Zn@@]6%13[Zn@@]82[Zn]%1046[Y@]%11%14[Zn]3591\nZn (4j) [Zn]12[Zn]3[Zn]4567[Zn]89%103[Zn]3[Zn]%11%12%131[Zn]1%14%152[Zn]2%16%11[Y]83%12[Zn]7%10([Zn]49%1312)[Y]6%15%16[Zn]5%14", + "composition": "YZn12", + "cif_symmetrized": "data_YZn12\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YZn12\n_chemical_formula_sum 'Y2 Zn24'\n_cell_volume 412.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Zn Zn1 8 0.0 0.22 0.5 1.0\n Zn Zn2 8 0.0 0.35 0.0 1.0\n Zn Zn3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_YZn12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 81.64\n_cell_angle_beta 67.59\n_cell_angle_gamma 67.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn12\n_chemical_formula_sum 'Y1 Zn12'\n_cell_volume 206.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.72 0.78 0.78 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.0 0.5 0.0 1.0\n Zn Zn3 1 0.5 0.5 0.0 1.0\n Zn Zn4 1 0.0 0.0 0.5 1.0\n Zn Zn5 1 0.35 0.65 0.65 1.0\n Zn Zn6 1 0.0 0.35 0.65 1.0\n Zn Zn7 1 0.0 0.65 0.35 1.0\n Zn Zn8 1 0.65 0.35 0.35 1.0\n Zn Zn9 1 0.28 0.22 0.22 1.0\n Zn Zn10 1 0.5 0.78 0.22 1.0\n Zn Zn11 1 0.5 0.22 0.78 1.0\n", + "zmatrix": "Y\nZn 1 10.5\nZn 1 5.0 2 29\nZn 1 3.4 3 73 2 2\nZn 4 2.6 3 60 1 -135\nZn 3 2.6 1 39 4 105\nZn 2 2.9 3 32 5 54\nZn 3 2.7 6 62 7 10\nZn 8 2.6 5 36 4 -65\nZn 7 2.6 3 36 5 -36\nZn 4 2.6 6 31 3 13\nZn 5 2.6 7 39 10 -128\nZn 3 2.6 10 64 7 -33", + "mbid": "mb-log-kvrh-01502", + "atom_sequences": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 5.2 6.82 6.82 81 67 67", + "crystal_text_llm": "5.2 6.8 6.8\n81 67 67\nY\n0.00 0.00 0.00\nZn\n0.72 0.78 0.78\nZn\n0.50 0.00 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.50 0.00\nZn\n0.00 0.00 0.50\nZn\n0.35 0.65 0.65\nZn\n0.00 0.35 0.65\nZn\n0.00 0.65 0.35\nZn\n0.65 0.35 0.35\nZn\n0.28 0.22 0.22\nZn\n0.50 0.78 0.22\nZn\n0.50 0.22 0.78", + "slices": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 3 o - o 0 3 o o o 0 1 - - - 0 1 o - - 0 11 - - o 0 11 o - o 0 8 o - o 0 12 - o - 0 12 o o - 0 4 - o o 0 4 o - o 0 10 - o o 0 10 o o o 0 9 - o o 0 2 - o o 0 2 o o - 0 6 o - - 0 5 o o - 0 5 o o o 0 7 o o - 1 6 o o o 1 6 + o o 1 4 o o + 1 2 o + o 1 11 o o + 1 8 + o o 1 7 + o o 1 3 + o + 1 5 + + o 1 12 o + o 2 11 o - o 2 6 o - o 2 10 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 8 + - o 2 9 o o o 2 12 o o o 3 7 o o - 3 9 - o o 3 4 - o o 3 4 o o o 3 11 - o o 3 12 o o - 3 10 o o o 3 6 o o - 3 8 o o o 4 12 o o - 4 10 o o o 4 6 o o - 4 8 o o o 4 7 + o - 4 9 o o o 4 11 o o o 5 8 o - o 5 9 - o o 5 12 - o o 5 11 o - o 5 6 o - o 5 10 o o o 5 7 o o o 6 7 o o o 6 7 + o o 6 12 o o o 6 8 o o o 6 8 + o o 6 9 o o o 6 11 o o o 7 12 - o o 7 12 o o o 7 9 - o o 7 9 o o o 7 10 o o o 7 8 o o o 8 9 - o o 8 9 o o o 8 11 - o o 8 11 o o o 8 10 o o o 9 10 o o o 9 10 + o o 9 12 o o o 9 11 o o o 10 11 o - o 10 12 o o - " + }, + { + "local_env": "I4/mcm\nRb (2a) [Rb][Rb].[Rb][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Rb][Rb].[Rb][Rb]", + "composition": "In2Rb2Te4", + "cif_symmetrized": "data_RbInTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 9.04\n_cell_length_b 9.04\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural RbInTe2\n_chemical_formula_sum 'Rb4 In4 Te8'\n_cell_volume 614.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.17 0.33 0.5 1.0\n", + "cif_p1": "data_RbInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.42\n_cell_length_b 7.42\n_cell_length_c 7.42\n_cell_angle_alpha 104.9\n_cell_angle_beta 104.9\n_cell_angle_gamma 119.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe2\n_chemical_formula_sum 'Rb2 In2 Te4'\n_cell_volume 307.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.75 0.75 0.0 1.0\n Rb Rb1 1 0.25 0.25 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.33 0.17 0.5 1.0\n Te Te5 1 0.17 0.67 0.84 1.0\n Te Te6 1 0.83 0.33 0.16 1.0\n Te Te7 1 0.67 0.83 0.5 1.0\n", + "zmatrix": "Rb\nRb 1 3.8\nIn 2 4.5 1 90\nIn 2 4.5 1 90 3 90\nTe 3 2.9 2 58 4 51\nTe 4 2.9 5 75 2 164\nTe 3 2.9 1 34 2 107\nTe 4 2.9 2 58 1 -39", + "mbid": "mb-log-kvrh-01521", + "atom_sequences": "Rb Rb In In Te Te Te Te", + "atom_sequences_plusplus": "Rb Rb In In Te Te Te Te 7.42 7.42 7.42 104 104 119", + "crystal_text_llm": "7.4 7.4 7.4\n104 104 119\nRb\n0.75 0.75 0.00\nRb\n0.25 0.25 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.33 0.17 0.50\nTe\n0.17 0.67 0.84\nTe\n0.83 0.33 0.16\nTe\n0.67 0.83 0.50", + "slices": "Rb Rb In In Te Te Te Te 0 4 o o - 0 4 + + o 0 5 o o - 0 5 + o - 0 1 o o o 0 1 + + o 0 6 o + o 0 6 o o o 0 7 o o - 0 7 o o o 0 3 o o - 0 3 + o o 0 2 o + o 0 2 o o - 1 7 - - - 1 7 o o o 1 5 o o - 1 5 o - - 1 2 - o - 1 2 o o o 1 3 o o o 1 3 o - - 1 6 - o o 1 6 o o o 1 4 o o - 1 4 o o o 2 4 o o o 2 7 o - o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 4 o + o 3 7 o o o " + }, + { + "local_env": "I-42d\nSi (2a) [P][Si]([P])([P])[P]\nMg (2b) [P][Mg][P].[P].[P]\nP (4d) [Mg][P]([Si])([Si])[Mg]", + "composition": "Mg2P4Si2", + "cif_symmetrized": "data_MgSiP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 10.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural MgSiP2\n_chemical_formula_sum 'Mg4 Si4 P8'\n_cell_volume 338.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.5 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n P P2 8 0.21 0.75 0.12 1.0\n", + "cif_p1": "data_MgSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 6.54\n_cell_angle_alpha 116.07\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiP2\n_chemical_formula_sum 'Mg2 Si2 P4'\n_cell_volume 169.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.75 0.25 0.5 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.25 0.75 0.5 1.0\n P P4 1 0.12 0.67 0.75 1.0\n P P5 1 0.92 0.88 0.25 1.0\n P P6 1 0.33 0.38 0.25 1.0\n P P7 1 0.62 0.08 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.9\nSi 2 3.9 1 64\nSi 3 3.9 1 58 2 77\nP 4 2.3 3 89 2 -96\nP 1 2.6 2 95 4 98\nP 4 2.3 3 32 2 34\nP 2 2.6 7 105 5 39", + "mbid": "mb-log-kvrh-01529", + "atom_sequences": "Mg Mg Si Si P P P P", + "atom_sequences_plusplus": "Mg Mg Si Si P P P P 5.75 5.75 6.54 116 116 90", + "crystal_text_llm": "5.8 5.8 6.5\n116 116 89\nMg\n0.50 0.50 0.00\nMg\n0.75 0.25 0.50\nSi\n0.00 0.00 0.00\nSi\n0.25 0.75 0.50\nP\n0.12 0.67 0.75\nP\n0.92 0.88 0.25\nP\n0.33 0.38 0.25\nP\n0.62 0.08 0.75", + "slices": "Mg Mg Si Si P P P P 0 6 o o o 0 4 o o - 0 7 o o - 0 5 o o o 1 7 o o o 1 6 o o o 1 5 o - o 1 4 + o o 2 5 - - o 2 7 - o - 2 4 o - - 2 6 o o o 3 4 o o o 3 5 - o o 3 6 o o o 3 7 o + o " + }, + { + "local_env": "P6_3/mmc\nHo (2a) [In]12[Ho]345[In]6[Ho@]72[In]2[Ho@@]81[Ho@@]14[Ho@]45[Ho@]57[Ho@]76[In]3[Ho@@]31[In]8[Ho]245[In]73\nIn (2c) [Ho]12[Ho@]34[Ho]567[Ho@]82[Ho]29%10[Ho@]%111[Ho]13([Ho@]45[Ho]([Ho@@]2%111)[Ho@@]689)[In]7%10\nHo (2d) [Ho]1[In]2[Ho]3[Ho]4[In]5[Ho]1[Ho]125([In]34)[In]2[Ho]3[In]1[Ho]23", + "composition": "Ho4In2", + "cif_symmetrized": "data_Ho2In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ho2In\n_chemical_formula_sum 'Ho4 In2'\n_cell_volume 167.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ho Ho1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ho2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2In\n_chemical_formula_sum 'Ho4 In2'\n_cell_volume 167.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.33 0.67 0.75 1.0\n Ho Ho3 1 0.67 0.33 0.25 1.0\n Ho Ho4 1 0.0 0.0 0.5 1.0\n Ho Ho5 1 0.0 0.0 0.0 1.0\n In In0 1 0.67 0.33 0.75 1.0\n In In1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ho\nHo 1 4.6\nHo 1 3.5 2 50\nHo 3 3.3 2 62 1 129\nIn 1 3.1 2 47 3 90\nIn 2 3.1 1 47 3 90", + "mbid": "mb-log-kvrh-01530", + "atom_sequences": "Ho Ho Ho Ho In In", + "atom_sequences_plusplus": "Ho Ho Ho Ho In In 5.37 5.37 6.7 90 90 120", + "crystal_text_llm": "5.4 5.4 6.7\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25", + "slices": "Ho Ho Ho Ho In In 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 3 o + + 0 3 o o + 0 3 + + + 0 5 o o o 0 5 o o + 1 3 o o o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 + o o 1 2 + + o 1 5 o o o 1 5 o - o 1 5 + o o 1 4 o o - 1 4 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o o + 3 5 - - o 3 5 o - o 3 5 o o o 3 4 - o - 3 4 - - - 3 4 o o - " + }, + { + "local_env": "Pnma\nRu (4c) [Ru]1234[Zr]567P891[Ru]1%10%112P2%123[Zr]3%134[Zr]4%149[Zr]968P67%10[Ru]512[Zr]1%12%13P%1134[Zr]%14961\nZr (4c) [Ru]12[Ru]345[P@@]61[Zr]1784[P@]42[Zr]29%10[Ru]6P689[Ru]8[P@]51[Ru]3[P@@]17[Ru@]42[Zr]%10681\nP (4c) [Zr@@]123[Ru@]45[Zr]6783[Zr]39%102[Ru@]21[Ru@]14[Zr]4%1156[Zr]5321P794[Ru]8%10%115", + "composition": "P4Ru4Zr4", + "cif_symmetrized": "data_ZrPRu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.48\n_cell_length_b 3.9\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrPRu\n_chemical_formula_sum 'Zr4 P4 Ru4'\n_cell_volume 186.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.02 0.75 0.18 1.0\n P P1 4 0.22 0.25 0.38 1.0\n Ru Ru2 4 0.15 0.75 0.56 1.0\n", + "cif_p1": "data_ZrPRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.48\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPRu\n_chemical_formula_sum 'Zr4 P4 Ru4'\n_cell_volume 186.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.75 0.52 0.68 1.0\n Zr Zr5 1 0.25 0.98 0.18 1.0\n Zr Zr6 1 0.75 0.02 0.82 1.0\n Zr Zr7 1 0.25 0.48 0.32 1.0\n P P0 1 0.25 0.72 0.88 1.0\n P P1 1 0.25 0.22 0.62 1.0\n P P2 1 0.75 0.28 0.12 1.0\n P P3 1 0.75 0.78 0.38 1.0\n Ru Ru8 1 0.25 0.35 0.94 1.0\n Ru Ru9 1 0.25 0.85 0.56 1.0\n Ru Ru10 1 0.75 0.15 0.44 1.0\n Ru Ru11 1 0.75 0.65 0.06 1.0\n", + "zmatrix": "Zr\nZr 1 5.1\nZr 1 3.4 2 140\nZr 1 3.3 2 41 3 0\nP 1 2.8 4 93 3 -108\nP 3 2.8 4 23 1 114\nP 4 2.8 6 98 1 88\nP 2 2.8 1 23 4 -114\nRu 5 2.5 6 41 1 -107\nRu 8 2.4 5 32 2 2\nRu 6 2.4 7 32 3 -2\nRu 7 2.5 8 41 4 107", + "mbid": "mb-log-kvrh-01544", + "atom_sequences": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru", + "atom_sequences_plusplus": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru 3.9 6.48 7.38 90 90 90", + "crystal_text_llm": "3.9 6.5 7.4\n90 90 90\nZr\n0.75 0.52 0.68\nZr\n0.25 0.98 0.18\nZr\n0.75 0.02 0.82\nZr\n0.25 0.48 0.32\nP\n0.25 0.72 0.88\nP\n0.25 0.22 0.62\nP\n0.75 0.28 0.12\nP\n0.75 0.78 0.38\nRu\n0.25 0.35 0.94\nRu\n0.25 0.85 0.56\nRu\n0.75 0.15 0.44\nRu\n0.75 0.65 0.06", + "slices": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 8 o o o 0 8 + o o 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 0 10 o o o 0 2 o o o 0 2 o + o 0 7 o o o 0 11 o o + 1 11 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 6 - + o 1 6 o + o 1 2 - + - 1 2 o + - 1 10 - + o 1 10 o + o 1 4 o o - 1 9 o o o 1 3 o o o 1 3 o + o 1 8 o + - 2 9 o - o 2 9 + - o 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 11 o - + 2 10 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 8 o o - 3 5 o o o 3 9 o o o 4 11 - o + 4 11 o o + 4 8 o o o 4 9 o o o 5 10 - o o 5 10 o o o 5 9 o - o 5 8 o o o 6 8 o o - 6 8 + o - 6 10 o o o 6 11 o o o 7 9 o o o 7 9 + o o 7 11 o o o 7 10 o + o 8 11 - o + 8 11 o o + 9 10 - + o 9 10 o + o " + }, + { + "local_env": "Cmcm\nTm (2c) [Cd]12345[Tm@]67[Cd@@]82[Cd@@]23[Cd]391[Tm@]14[Cd]4%10%116[Tm]6%1253[Cd]359[Cd@@]92[Cd]286[Cd@@]74[Cd@]%11([Cd]1%10%123)[Cd@]592\nCd (2c) [Cd]1234[Cd]567[Cd]89%101[Cd]1%11%12[Cd@@]%136[Cd@]62[Tm@@]23[Cd]8%116[Tm@@]3%12[Cd@]9([Tm@@]45[Cd@@]%1023)[Tm@@]71%13\nCd (4g) [Cd]12345[Cd]678[Cd]9%101[Cd]1%114[Cd@@]47[Cd]7%123[Cd]326[Tm@@]89[Cd@@]25[Tm@@]%101[Tm]%114%12[Tm@]732", + "composition": "Cd6Tm2", + "cif_symmetrized": "data_TmCd3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.2\n_cell_length_b 10.76\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmCd3\n_chemical_formula_sum 'Tm4 Cd12'\n_cell_volume 376.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.37 0.25 1.0\n Cd Cd1 8 0.22 0.1 0.25 1.0\n Cd Cd2 4 0.0 0.18 0.75 1.0\n", + "cif_p1": "data_TmCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 112.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCd3\n_chemical_formula_sum 'Tm2 Cd6'\n_cell_volume 188.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm6 1 0.75 0.37 0.63 1.0\n Tm Tm7 1 0.25 0.63 0.37 1.0\n Cd Cd0 1 0.75 0.82 0.18 1.0\n Cd Cd1 1 0.25 0.18 0.82 1.0\n Cd Cd2 1 0.75 0.31 0.12 1.0\n Cd Cd3 1 0.25 0.69 0.88 1.0\n Cd Cd4 1 0.25 0.12 0.31 1.0\n Cd Cd5 1 0.75 0.88 0.69 1.0\n", + "zmatrix": "Tm\nTm 1 3.7\nCd 2 3.2 1 90\nCd 1 3.2 2 90 3 180\nCd 3 3.2 1 40 2 -90\nCd 4 3.2 2 40 1 90\nCd 4 3.2 5 30 2 78\nCd 3 3.2 6 30 1 -78", + "mbid": "mb-log-kvrh-01550", + "atom_sequences": "Tm Tm Cd Cd Cd Cd Cd Cd", + "atom_sequences_plusplus": "Tm Tm Cd Cd Cd Cd Cd Cd 4.86 6.47 6.47 112 90 90", + "crystal_text_llm": "4.9 6.5 6.5\n112 90 90\nTm\n0.75 0.37 0.63\nTm\n0.25 0.63 0.37\nCd\n0.75 0.82 0.18\nCd\n0.25 0.18 0.82\nCd\n0.75 0.31 0.12\nCd\n0.25 0.69 0.88\nCd\n0.25 0.12 0.31\nCd\n0.75 0.88 0.69", + "slices": "Tm Tm Cd Cd Cd Cd Cd Cd 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 1 o o o 0 1 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o o + 0 2 o - o 0 2 o o + 0 7 o - o 0 7 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o o o 1 7 - o o 1 7 o o o 1 3 o o - 1 3 o + o 1 6 o o o 1 6 o + o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 + o - 2 6 o + o 2 6 + + o 2 4 o o o 2 4 o + o 2 7 o o - 2 7 o o o 3 7 - - o 3 7 o - o 3 4 - o + 3 4 o o + 3 6 o o o 3 6 o o + 3 5 o - o 3 5 o o o 4 6 o o o 4 6 + o o 4 7 o - - 5 7 - o o 5 7 o o o 5 6 o + + " + }, + { + "local_env": "P2_1/m\nZr (2e) [Ni]1P2[Zr@]34[Zr@@]56P1[Zr]1782P245[Zr@]43[Ni]8P1[Ni]7[Zr@]624\nZr (2e) [P]1[Ni]2[Zr@]34[Zr@@]56[Ni]1[Zr]1782[Ni]245[Zr@]43P8[Ni]1P7[Zr@]624\nP (2e) [Zr]1234[Zr]567[Zr]81[Zr]19%104[Ni]4%113[Zr]325[Ni]256[Zr]6781[Zr]9432P%10%1156\nNi (2e) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345P568[Ni]7912P%12%134[Zr]%10%1135", + "composition": "Ni2P2Zr4", + "cif_symmetrized": "data_Zr2NiP\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.27\n_cell_length_b 3.65\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Zr2NiP\n_chemical_formula_sum 'Zr4 Ni2 P2'\n_cell_volume 135.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.22 0.75 0.43 1.0\n Zr Zr1 2 0.28 0.25 0.07 1.0\n Ni Ni2 2 0.35 0.25 0.71 1.0\n P P3 2 0.14 0.75 0.79 1.0\n", + "cif_p1": "data_Zr2NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 5.27\n_cell_length_c 7.52\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2NiP\n_chemical_formula_sum 'Zr4 Ni2 P2'\n_cell_volume 135.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.21 0.93 1.0\n Zr Zr1 1 0.25 0.79 0.07 1.0\n Zr Zr2 1 0.75 0.21 0.43 1.0\n Zr Zr3 1 0.25 0.79 0.57 1.0\n Ni Ni4 1 0.75 0.64 0.29 1.0\n Ni Ni5 1 0.25 0.36 0.71 1.0\n P P6 1 0.75 0.65 0.79 1.0\n P P7 1 0.25 0.35 0.21 1.0\n", + "zmatrix": "Zr\nZr 1 8.2\nZr 1 3.7 2 24\nZr 3 3.4 2 47 1 0\nNi 4 2.7 2 47 3 36\nNi 3 2.7 1 47 4 -36\nP 6 2.3 4 63 1 1\nP 5 2.3 3 63 2 -1", + "mbid": "mb-log-kvrh-01556", + "atom_sequences": "Zr Zr Zr Zr Ni Ni P P", + "atom_sequences_plusplus": "Zr Zr Zr Zr Ni Ni P P 3.65 5.27 7.52 110 90 90", + "crystal_text_llm": "3.6 5.3 7.5\n110 90 90\nZr\n0.75 0.21 0.93\nZr\n0.25 0.79 0.07\nZr\n0.75 0.21 0.43\nZr\n0.25 0.79 0.57\nNi\n0.75 0.64 0.29\nNi\n0.25 0.36 0.71\nP\n0.75 0.65 0.79\nP\n0.25 0.35 0.21", + "slices": "Zr Zr Zr Zr Ni Ni P P 0 5 o o o 0 5 + o o 0 7 o o + 0 7 + o + 0 6 o - o 0 6 o o o 0 4 o o + 1 6 - o - 1 6 o o - 1 4 - o o 1 4 o o o 1 5 o o - 1 7 o o o 1 7 o + o 2 3 o - o 2 3 + - o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 6 o o o 3 4 - o o 3 4 o o o 3 6 - o o 3 6 o o o 3 7 o o o 3 5 o o o 3 5 o + o 4 7 o o o 4 7 + o o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [Si]12[Si]3[Ru]456[Ru]783[Tb]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Tb][Ru]12([Tb])([Si][Tb][Si]1)[Si][Tb][Si]2\nSi (2e) [Tb]1[Ru]234[Ru]561[Si]172[Ru]284[Tb@@]43[Si@@]37[Tb@@]75[Ru]612[Tb]8437", + "composition": "Ru2Si2Tb", + "cif_symmetrized": "data_Tb(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(SiRu)2\n_chemical_formula_sum 'Tb2 Si4 Ru4'\n_cell_volume 168.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tb(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.64\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(SiRu)2\n_chemical_formula_sum 'Tb1 Si2 Ru2'\n_cell_volume 84.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.2\nSi 1 3.5 2 67\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-01564", + "atom_sequences": "Tb Si Si Ru Ru", + "atom_sequences_plusplus": "Tb Si Si Ru Ru 4.19 4.19 5.64 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 90\nTb\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Tb Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Sc]12[Si]3[Sc@]45[Rh]672[Sc@@]21[Si]1[Si]8346[Rh]321[Sc@]57[Si]83\nRh (4c) [Sc]12[Si]3[Sc]4[Si]562[Rh@]21[Si@]17[Rh]8935[Sc]321[Rh@@]46[Si@@]93[Si]78\nSi (4c) [Si]12[Sc]3[Rh]456[Sc]1[Rh]176[Si]6824[Rh]235[Si]8[Sc@@]72[Si]16\nSc (4c) [Si]12[Si@@]34[Sc@]56[Rh@]73[Si]389[Rh@@]%102[Rh@@]21[Si@@]1%11[Sc]%12%1343[Si@]5%11[Rh@@]36[Si]79%12[Si]4%133[Rh@@]21[Sc@@]8%104", + "composition": "Rh4Sc4Si8", + "cif_symmetrized": "data_ScSi2Rh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.34\n_cell_length_b 4.05\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScSi2Rh\n_chemical_formula_sum 'Sc4 Si8 Rh4'\n_cell_volume 245.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.24 0.25 0.68 1.0\n Si Si1 4 0.04 0.75 0.84 1.0\n Si Si2 4 0.23 0.25 0.97 1.0\n Rh Rh3 4 0.08 0.25 0.4 1.0\n", + "cif_p1": "data_ScSi2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.34\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSi2Rh\n_chemical_formula_sum 'Sc4 Si8 Rh4'\n_cell_volume 245.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc8 1 0.25 0.74 0.18 1.0\n Sc Sc9 1 0.25 0.24 0.32 1.0\n Sc Sc10 1 0.75 0.26 0.82 1.0\n Sc Sc11 1 0.75 0.76 0.68 1.0\n Si Si0 1 0.25 0.73 0.47 1.0\n Si Si1 1 0.75 0.27 0.53 1.0\n Si Si2 1 0.25 0.23 0.03 1.0\n Si Si3 1 0.75 0.77 0.97 1.0\n Si Si4 1 0.25 0.46 0.66 1.0\n Si Si5 1 0.75 0.04 0.16 1.0\n Si Si6 1 0.25 0.96 0.84 1.0\n Si Si7 1 0.75 0.54 0.34 1.0\n Rh Rh12 1 0.75 0.42 0.1 1.0\n Rh Rh13 1 0.25 0.58 0.9 1.0\n Rh Rh14 1 0.75 0.92 0.4 1.0\n Rh Rh15 1 0.25 0.08 0.6 1.0\n", + "zmatrix": "Sc\nSc 1 3.4\nSc 2 5.2 1 109\nSc 3 3.4 1 44 2 -180\nSi 1 2.8 4 23 2 75\nSi 3 2.8 2 23 4 -75\nSi 2 2.8 1 69 6 -134\nSi 4 2.8 3 69 5 134\nSi 5 2.5 6 48 4 -77\nSi 7 2.7 2 63 6 35\nSi 8 2.7 4 63 9 -74\nSi 6 2.5 5 48 2 77\nRh 10 2.4 7 57 12 -38\nRh 11 2.4 8 57 9 38\nRh 12 2.4 5 57 4 -67\nRh 9 2.4 6 57 2 67", + "mbid": "mb-log-kvrh-01568", + "atom_sequences": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh 4.05 6.34 9.57 90 90 90", + "crystal_text_llm": "4.1 6.3 9.6\n90 90 90\nSc\n0.25 0.74 0.18\nSc\n0.25 0.24 0.32\nSc\n0.75 0.26 0.82\nSc\n0.75 0.76 0.68\nSi\n0.25 0.73 0.47\nSi\n0.75 0.27 0.53\nSi\n0.25 0.23 0.03\nSi\n0.75 0.77 0.97\nSi\n0.25 0.46 0.66\nSi\n0.75 0.04 0.16\nSi\n0.25 0.96 0.84\nSi\n0.75 0.54 0.34\nRh\n0.75 0.42 0.10\nRh\n0.25 0.58 0.90\nRh\n0.75 0.92 0.40\nRh\n0.25 0.08 0.60", + "slices": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh 0 12 - o o 0 12 o o o 0 11 - o o 0 11 o o o 0 9 - + o 0 9 o + o 0 7 - o - 0 7 o o - 0 14 - o o 0 14 o o o 0 13 o o - 0 4 o o o 1 9 - o o 1 9 o o o 1 14 - - o 1 14 o - o 1 12 - o o 1 12 o o o 1 11 - o o 1 11 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 15 o o o 2 15 o o o 2 15 + o o 2 6 o o + 2 6 + o + 2 10 o - o 2 10 + - o 2 8 o o o 2 8 + o o 2 13 o o o 2 13 + o o 2 5 o o o 2 12 o o + 3 8 o o o 3 8 + o o 3 4 o o o 3 4 + o o 3 13 o o o 3 13 + o o 3 15 o + o 3 15 + + o 3 10 o o o 3 10 + o o 3 14 o o o 3 7 o o o 4 11 - o o 4 11 o o o 4 14 - o o 4 14 o o o 4 8 o o o 4 15 o + o 5 15 o o o 5 15 + o o 5 8 o o o 5 8 + o o 5 14 o - o 5 11 o o o 6 9 - o o 6 9 o o o 6 12 - o o 6 12 o o o 6 10 o - - 6 13 o o - 7 13 o o o 7 13 + o o 7 10 o o o 7 10 + o o 7 12 o o + 7 9 o + + 8 15 o o o 8 13 o o o 9 14 o - o 9 12 o o o 10 13 o o o 10 15 o + o 11 12 o o o 11 14 o o o 12 13 o o - 12 13 + o - 14 15 o + o 14 15 + + o " + }, + { + "local_env": "P-62c\nCo (2b) [Sn]12[Hf@]34[Sn]5[Hf@@]61[Sn]1[Co]7825[Sn]3[Hf@]1([Sn]47)[Sn]68\nCo (4f) [Co]12[Hf@@]34[Sn@@]56[Hf]783[Sn@@]39[Hf@@]%101[Co]1453[Hf@]32[Sn@@]21[Hf]79%10[Hf]6832\nSn (6g) [Co]12[Hf]3[Hf@@]45[Co]673[Sn@@]32[Co]289[Hf@@]1([Hf]2[Co]43)[Hf@]68[Hf@]579\nHf (6h) [Sn]1[Co]2[Sn][Co]345[Hf]672([Co]1[Sn]3)[Co]([Sn]7[Co]6[Sn]4)[Sn]5", + "composition": "Co6Hf6Sn6", + "cif_symmetrized": "data_HfCoSn\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural HfCoSn\n_chemical_formula_sum 'Hf6 Co6 Sn6'\n_cell_volume 313.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.01 0.4 0.75 1.0\n Co Co1 4 0.33 0.67 0.47 1.0\n Co Co2 2 0.0 0.0 0.25 1.0\n Sn Sn3 6 0.0 0.73 0.0 1.0\n", + "cif_p1": "data_HfCoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoSn\n_chemical_formula_sum 'Hf6 Co6 Sn6'\n_cell_volume 313.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf12 1 0.01 0.4 0.75 1.0\n Hf Hf13 1 0.6 0.61 0.75 1.0\n Hf Hf14 1 0.39 0.99 0.75 1.0\n Hf Hf15 1 0.99 0.39 0.25 1.0\n Hf Hf16 1 0.61 0.6 0.25 1.0\n Hf Hf17 1 0.4 0.01 0.25 1.0\n Co Co0 1 0.33 0.67 0.47 1.0\n Co Co1 1 0.67 0.33 0.53 1.0\n Co Co2 1 0.33 0.67 0.03 1.0\n Co Co3 1 0.0 0.0 0.75 1.0\n Co Co4 1 0.0 0.0 0.25 1.0\n Co Co5 1 0.67 0.33 0.97 1.0\n Sn Sn6 1 0.27 0.27 0.5 1.0\n Sn Sn7 1 0.0 0.73 0.5 1.0\n Sn Sn8 1 0.0 0.73 0.0 1.0\n Sn Sn9 1 0.73 0.0 0.5 1.0\n Sn Sn10 1 0.73 0.0 0.0 1.0\n Sn Sn11 1 0.27 0.27 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.7\nHf 2 3.7 1 60\nHf 2 5.2 1 124 3 -124\nHf 2 3.6 4 45 1 -50\nHf 4 3.7 5 60 2 90\nCo 5 2.7 2 54 1 30\nCo 2 2.7 4 24 5 101\nCo 5 2.7 7 70 6 102\nCo 1 2.8 2 81 8 37\nCo 6 2.8 10 52 5 -83\nCo 2 2.7 8 70 10 78\nSn 10 2.6 11 47 8 30\nSn 7 2.6 1 64 3 -69\nSn 9 2.6 14 57 7 -180\nSn 8 2.6 6 64 4 -69\nSn 6 3.0 4 53 16 -98\nSn 11 2.6 9 34 5 -80", + "mbid": "mb-log-kvrh-01576", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn 7.11 7.11 7.16 90 90 120", + "crystal_text_llm": "7.1 7.1 7.2\n90 90 119\nHf\n0.01 0.40 0.75\nHf\n0.60 0.61 0.75\nHf\n0.39 0.99 0.75\nHf\n0.99 0.39 0.25\nHf\n0.61 0.60 0.25\nHf\n0.40 0.01 0.25\nCo\n0.33 0.67 0.47\nCo\n0.67 0.33 0.53\nCo\n0.33 0.67 0.03\nCo\n0.00 0.00 0.75\nCo\n0.00 0.00 0.25\nCo\n0.67 0.33 0.97\nSn\n0.27 0.27 0.50\nSn\n0.00 0.73 0.50\nSn\n0.00 0.73 0.00\nSn\n0.73 0.00 0.50\nSn\n0.73 0.00 0.00\nSn\n0.27 0.27 0.00", + "slices": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn 0 15 - o o 0 7 - o o 0 16 - o + 0 11 - o o 0 13 o o o 0 14 o o + 0 12 o o o 0 17 o o + 0 9 o o o 0 6 o o o 0 8 o o + 1 12 o o o 1 17 o o + 1 15 o + o 1 6 o o o 1 16 o + + 1 8 o o + 1 7 o o o 1 11 o o o 1 13 + o o 1 9 + + o 1 14 + o + 2 13 o o o 2 14 o o + 2 12 o + o 2 17 o + + 2 9 o + o 2 6 o o o 2 8 o o + 2 15 o + o 2 7 o + o 2 16 o + + 2 11 o + o 3 16 o o o 3 11 o o - 3 15 o o o 3 7 o o o 3 14 + o o 3 13 + o o 3 17 + o o 3 12 + o o 3 10 + o o 3 8 + o o 3 6 + o o 4 17 o o o 4 12 o o o 4 16 o + o 4 8 o o o 4 15 o + o 4 6 o o o 4 11 o o - 4 7 o o o 4 14 + o o 4 10 + + o 4 13 + o o 5 14 o - o 5 10 o o o 5 13 o - o 5 17 o o o 5 12 o o o 5 16 o o o 5 8 o - o 5 15 o o o 5 6 o - o 5 11 o o - 5 7 o o o 6 13 o o o 6 12 o o o 6 8 o o o 6 15 o + o 7 12 o o o 7 15 o o o 7 13 + o o 7 11 o o o 8 14 o o o 8 17 o o o 8 16 o + o 9 15 - o o 9 16 - o + 9 13 o - o 9 14 o - + 9 12 o o o 9 17 o o + 10 16 - o o 10 15 - o o 10 14 o - o 10 13 o - o 10 17 o o o 10 12 o o o 11 17 o o + 11 16 o o + 11 14 + o + 12 15 - o o 12 13 o - o 13 15 - + o 14 16 - + o 14 17 o + o 16 17 + o o " + }, + { + "local_env": "P6_3/mmc\nCo (2a) Cl[Co](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Co][Co]", + "composition": "Cl6Co2Rb2", + "cif_symmetrized": "data_RbCoCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbCoCl3\n_chemical_formula_sum 'Rb2 Co2 Cl6'\n_cell_volume 261.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.16 0.31 0.25 1.0\n", + "cif_p1": "data_RbCoCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCoCl3\n_chemical_formula_sum 'Rb2 Co2 Cl6'\n_cell_volume 261.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.33 0.67 0.75 1.0\n Rb Rb9 1 0.67 0.33 0.25 1.0\n Co Co6 1 0.0 0.0 0.0 1.0\n Co Co7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.84 0.16 0.75 1.0\n Cl Cl1 1 0.69 0.84 0.25 1.0\n Cl Cl2 1 0.16 0.31 0.25 1.0\n Cl Cl3 1 0.84 0.69 0.75 1.0\n Cl Cl4 1 0.16 0.84 0.25 1.0\n Cl Cl5 1 0.31 0.16 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 5.1\nCo 2 4.4 1 79\nCo 3 2.9 1 43 2 98\nCl 2 3.7 4 91 1 91\nCl 2 3.6 1 46 4 137\nCl 3 2.4 4 53 2 -60\nCl 6 3.5 1 60 2 -58\nCl 1 3.7 6 62 7 -72\nCl 4 2.4 7 93 1 -44", + "mbid": "mb-log-kvrh-01595", + "atom_sequences": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl 7.16 7.16 5.89 90 90 120", + "crystal_text_llm": "7.2 7.2 5.9\n90 90 120\nRb\n0.33 0.67 0.75\nRb\n0.67 0.33 0.25\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCl\n0.84 0.16 0.75\nCl\n0.69 0.84 0.25\nCl\n0.16 0.31 0.25\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.31 0.16 0.75", + "slices": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl 0 4 - o o 0 4 o + o 0 8 o o o 0 8 o o + 0 9 o + o 0 9 o o o 0 7 - o o 0 7 o o o 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 1 9 o o - 1 9 o o o 1 6 o o o 1 6 + o o 1 8 o - o 1 8 + o o 1 5 o o o 1 5 o - o 1 4 o o - 1 4 o o o 1 7 o o - 1 7 o o o 2 5 - - o 2 4 - o - 2 7 - - - 2 8 o - o 2 9 o o - 2 6 o o o 3 5 - - o 3 4 - o o 3 8 o - o 3 7 - - o 3 6 o o o 3 9 o o o " + }, + { + "local_env": "I4/mmm\nHf (1a) [Si]12[Co@]34[Co@@]51[Co@@]16[Co@]73[Si@]34[Hf]489%10[Si@]%112[Co@@]2%12[Co@]%13%11[Si@@]39[Co@]3%13[Co@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCo (2d) [Co]1[Si]234[Hf][Si]56([Hf]2)[Co]2784[Si]41([Hf][Si]8([Co]32)([Hf]4)[Co]6)[Co]57\nSi (2e) [Hf]1[Si]234[Si]5671[Co@]18[Hf@@]93[Hf]3%104[Hf@@]42[Co@]51[Co]7%104[Co]6893", + "composition": "Co2HfSi2", + "cif_symmetrized": "data_Hf(CoSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf(CoSi)2\n_chemical_formula_sum 'Hf2 Co4 Si4'\n_cell_volume 133.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Hf(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.47\n_cell_angle_alpha 109.95\n_cell_angle_beta 109.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(CoSi)2\n_chemical_formula_sum 'Hf1 Co2 Si2'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.38 0.38 0.76 1.0\n Si Si4 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Hf\nCo 1 3.0\nCo 2 2.6 1 64\nSi 3 2.2 2 54 1 -104\nSi 2 2.2 3 54 1 -76", + "mbid": "mb-log-kvrh-01596", + "atom_sequences": "Hf Co Co Si Si", + "atom_sequences_plusplus": "Hf Co Co Si Si 3.74 3.74 5.47 109 109 90", + "crystal_text_llm": "3.7 3.7 5.5\n109 109 90\nHf\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSi\n0.38 0.38 0.76\nSi\n0.62 0.62 0.24", + "slices": "Hf Co Co Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "Pm-3m\nO (1a) [K]O[K].[K].[K].[K].[K]\nBr (1b) [K][K].[K][K].[K][K].[K][K].[K].[K].[K].[K].[Br]\nK (3d) [O][K].[O]", + "composition": "BrK3O", + "cif_symmetrized": "data_K3BrO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural K3BrO\n_chemical_formula_sum 'K3 Br1 O1'\n_cell_volume 147.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.5 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_K3BrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BrO\n_chemical_formula_sum 'K3 Br1 O1'\n_cell_volume 147.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.5 1.0\n K K2 1 0.0 0.5 0.0 1.0\n K K3 1 0.5 0.0 0.0 1.0\n Br Br4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 3.7\nK 1 3.7 2 60\nBr 1 3.7 2 60 3 71\nO 1 2.6 2 45 3 -55", + "mbid": "mb-log-kvrh-01602", + "atom_sequences": "K K K Br O", + "atom_sequences_plusplus": "K K K Br O 5.28 5.28 5.28 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nK\n0.00 0.00 0.50\nK\n0.00 0.50 0.00\nK\n0.50 0.00 0.00\nBr\n0.50 0.50 0.50\nO\n0.00 0.00 0.00", + "slices": "K K K Br O 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o - 1 3 - o o 1 3 - o - 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - " + }, + { + "local_env": "I4/mmm\nHf (1a) [H].[H].[HfH6]\nH (2d) [HfH].[HfH].[HfH2].[HfH3]", + "composition": "H2Hf", + "cif_symmetrized": "data_HfH2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HfH2\n_chemical_formula_sum 'Hf2 H4'\n_cell_volume 52.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n H H1 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_HfH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.27\n_cell_angle_alpha 98.5\n_cell_angle_beta 115.22\n_cell_angle_gamma 115.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfH2\n_chemical_formula_sum 'Hf1 H2'\n_cell_volume 26.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.0 0.0 0.0 1.0\n H H0 1 0.5 0.25 0.75 1.0\n H H1 1 0.5 0.75 0.25 1.0\n", + "zmatrix": "Hf\nH 1 2.0\nH 1 2.0 2 74", + "mbid": "mb-log-kvrh-01603", + "atom_sequences": "Hf H H", + "atom_sequences_plusplus": "Hf H H 3.27 3.27 3.27 98 115 115", + "crystal_text_llm": "3.3 3.3 3.3\n98 115 115\nHf\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", + "slices": "Hf H H 0 2 - - - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 1 2 + o + " + }, + { + "local_env": "Pm-3m\nTh (1a) [Ru@@]123[Ru@]45[Ru@]63[Ru]378[Ru@@]92[Ru@]21[Ru@@]14[Ru]4%105[Ru]567[Th]6784[Ru]421[Ru]396[Ru]%10574\nC (1b) [Ru][C@]12[Ru@@]34[Ru@]51[Ru]123[Ru]4[Ru]51\nRu (3c) [C][Ru][C]", + "composition": "CRu3Th", + "cif_symmetrized": "data_ThRu3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThRu3C\n_chemical_formula_sum 'Th1 Ru3 C1'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Ru Ru1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ThRu3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRu3C\n_chemical_formula_sum 'Th1 Ru3 C1'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.0 0.5 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Th\nRu 1 3.0\nRu 1 3.0 2 60\nRu 1 3.0 2 60 3 71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-01608", + "atom_sequences": "Th Ru Ru Ru C", + "atom_sequences_plusplus": "Th Ru Ru Ru C 4.23 4.23 4.23 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTh\n0.00 0.00 0.00\nRu\n0.00 0.50 0.50\nRu\n0.50 0.50 0.00\nRu\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Th Ru Ru Ru C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Tb]1234[Tb]567[Si]893[Mn]3%102[Mn]2%11%12%13%149[Mn]9%151[Si]452[Mn]16%11[Tb]249[Si]3%13%15[Tb]3%102[Mn]78%12[Si]%14143\nTb (2c) [Si@@]123[Tb@]45[Tb@]61[Tb@]13[Tb@]24[Si@]23[Mn@]47[Si@@]85[Mn@]54[Si@]46[Tb]6928[Si@@]21[Mn]546[Mn]3792\nSi (2c) [Tb]123[Tb]4567[Tb]892[Tb]2%10%111[Tb]134[Mn]345[Mn]568[Si]6723[Mn]%1014[Mn]9%1156", + "composition": "Mn2Si2Tb2", + "cif_symmetrized": "data_TbMnSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbMnSi\n_chemical_formula_sum 'Tb2 Mn2 Si2'\n_cell_volume 110.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.33 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_TbMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMnSi\n_chemical_formula_sum 'Tb2 Mn2 Si2'\n_cell_volume 110.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.25 0.25 0.67 1.0\n Tb Tb5 1 0.75 0.75 0.33 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n Si Si0 1 0.75 0.75 0.8 1.0\n Si Si1 1 0.25 0.25 0.2 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nMn 2 3.1 1 100\nMn 3 2.8 2 63 1 -95\nSi 1 2.9 2 60 3 -153\nSi 3 2.4 4 55 2 -75", + "mbid": "mb-log-kvrh-01629", + "atom_sequences": "Tb Tb Mn Mn Si Si", + "atom_sequences_plusplus": "Tb Tb Mn Mn Si Si 3.93 3.93 7.18 90 90 90", + "crystal_text_llm": "3.9 3.9 7.2\n90 90 90\nTb\n0.25 0.25 0.67\nTb\n0.75 0.75 0.33\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nSi\n0.75 0.75 0.80\nSi\n0.25 0.25 0.20", + "slices": "Tb Tb Mn Mn Si Si 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 5 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "Pnma\nLu (4c) [Lu]1234[Ir@]56[Si]784[Ir]49%102[Si]2%113[Ir@@]31[Si]1%126[Lu@]65[Ir]5%13%14[Lu@@]31[Si]13%13[Ir@@]92[Lu]2%143[Ir@]74[Si]652[Lu]8%10%11%121\nSi (4c) [Lu]1234[Lu]567[Lu]81[Ir]193[Lu]3%102[Ir]245[Lu]456[Ir]678[Si]1324[Ir]9%1056\nIr (4c) [Lu]12[Si]3[Lu]4[Si]562[Lu@@]21[Si@]17[Ir]8935[Lu]3521[Lu@]46[Si@@]95[Lu@@]783", + "composition": "Ir4Lu4Si4", + "cif_symmetrized": "data_LuSiIr\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.71\n_cell_length_b 4.18\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LuSiIr\n_chemical_formula_sum 'Lu4 Si4 Ir4'\n_cell_volume 208.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.01 0.75 0.69 1.0\n Si Si1 4 0.21 0.25 0.89 1.0\n Ir Ir2 4 0.16 0.75 0.06 1.0\n", + "cif_p1": "data_LuSiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 6.71\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuSiIr\n_chemical_formula_sum 'Lu4 Si4 Ir4'\n_cell_volume 208.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.75 0.51 0.19 1.0\n Lu Lu5 1 0.25 0.99 0.69 1.0\n Lu Lu6 1 0.75 0.01 0.31 1.0\n Lu Lu7 1 0.25 0.49 0.81 1.0\n Si Si0 1 0.25 0.71 0.39 1.0\n Si Si1 1 0.25 0.21 0.11 1.0\n Si Si2 1 0.75 0.29 0.61 1.0\n Si Si3 1 0.75 0.79 0.89 1.0\n Ir Ir8 1 0.25 0.84 0.06 1.0\n Ir Ir9 1 0.25 0.34 0.44 1.0\n Ir Ir10 1 0.75 0.66 0.56 1.0\n Ir Ir11 1 0.75 0.16 0.94 1.0\n", + "zmatrix": "Lu\nLu 1 5.4\nLu 1 3.5 2 114\nLu 2 3.5 1 66 3 0\nSi 1 2.9 2 23 4 81\nSi 3 2.9 1 54 5 67\nSi 4 2.9 3 23 1 -81\nSi 2 2.9 4 54 7 -67\nIr 5 2.6 1 72 6 -92\nIr 5 2.5 7 39 6 36\nIr 7 2.5 5 39 8 -36\nIr 7 2.6 4 72 8 92", + "mbid": "mb-log-kvrh-01630", + "atom_sequences": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir 4.18 6.71 7.42 90 90 90", + "crystal_text_llm": "4.2 6.7 7.4\n90 90 90\nLu\n0.75 0.51 0.19\nLu\n0.25 0.99 0.69\nLu\n0.75 0.01 0.31\nLu\n0.25 0.49 0.81\nSi\n0.25 0.71 0.39\nSi\n0.25 0.21 0.11\nSi\n0.75 0.29 0.61\nSi\n0.75 0.79 0.89\nIr\n0.25 0.84 0.06\nIr\n0.25 0.34 0.44\nIr\n0.75 0.66 0.56\nIr\n0.75 0.16 0.94", + "slices": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir 0 5 o o o 0 5 + o o 0 3 o o - 0 3 + o - 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 4 o o o 0 4 + o o 0 11 o o - 0 6 o o o 0 2 o o o 0 2 o + o 0 7 o o - 0 10 o o o 1 10 - o o 1 10 o o o 1 7 - o o 1 7 o o o 1 6 - + o 1 6 o + o 1 2 - + o 1 2 o + o 1 11 - + o 1 11 o + o 1 4 o o o 1 8 o o + 1 3 o o o 1 3 o + o 1 9 o + o 1 5 o + + 2 8 o - o 2 8 + - o 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 7 o - - 2 10 o - o 2 11 o o - 2 6 o o o 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 9 o o o 3 5 o o + 3 4 o o o 3 8 o o + 4 10 - o o 4 10 o o o 4 9 o o o 4 8 o o o 5 11 - o - 5 11 o o - 5 8 o - o 5 9 o o o 6 9 o o o 6 9 + o o 6 11 o o o 6 10 o o o 7 8 o o + 7 8 + o + 7 10 o o o 7 11 o + o " + }, + { + "local_env": "P-3m1\nS (1a) O1[Tm]2O[Tm]3S452([Tm]1O3)[Tm]1O[Tm]5O[Tm]4O1\nTm (2d) [O][Tm]([S])([S])([O])([O])[O].[S]\nO (2d) [Tm]O[Tm]1O[Tm]O[Tm]O1", + "composition": "O2STm2", + "cif_symmetrized": "data_Tm2SO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Tm2SO2\n_chemical_formula_sum 'Tm2 S1 O2'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Tm2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2SO2\n_chemical_formula_sum 'Tm2 S1 O2'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.33 0.67 0.28 1.0\n Tm Tm4 1 0.67 0.33 0.72 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.63 1.0\n O O1 1 0.67 0.33 0.37 1.0\n", + "zmatrix": "Tm\nTm 1 3.6\nS 1 2.8 2 107\nO 2 2.2 1 38 3 -137\nO 1 2.2 2 38 4 180", + "mbid": "mb-log-kvrh-01632", + "atom_sequences": "Tm Tm S O O", + "atom_sequences_plusplus": "Tm Tm S O O 3.74 3.74 6.53 90 90 120", + "crystal_text_llm": "3.7 3.7 6.5\n90 90 120\nTm\n0.33 0.67 0.28\nTm\n0.67 0.33 0.72\nS\n0.00 0.00 0.00\nO\n0.33 0.67 0.63\nO\n0.67 0.33 0.37", + "slices": "Tm Tm S O O 0 4 - o o 0 4 o o o 0 4 o + o 0 3 o o o 0 2 + + o 0 2 o + o 0 2 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 1 2 + o + 1 2 + + + 1 2 o o + 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o " + }, + { + "local_env": "P-1\nN (2i) [Ca][N]([Ti]1[Ca][Ca]1)([Ca])[Ca]\nN (2i) [Ca][N]1([Ca])[Ca][Ca][Ti]1.[Ca]\nN (2i) [Ca][N]1([Ti])[Ca][Ca]1\nN (2i) [Ca][Ti]([N]1([Ca])[Ca][Ca]1)[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N][Ca].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]", + "composition": "Ca8N8Ti2", + "cif_symmetrized": "data_Ca4TiN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.0\n_cell_length_b 6.04\n_cell_length_c 9.0\n_cell_angle_alpha 71.67\n_cell_angle_beta 79.5\n_cell_angle_gamma 68.01\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Ca4TiN4\n_chemical_formula_sum 'Ca8 Ti2 N8'\n_cell_volume 286.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.23 0.42 0.82 1.0\n Ca Ca1 2 0.24 0.95 0.61 1.0\n Ca Ca2 2 0.26 0.77 0.02 1.0\n Ca Ca3 2 0.27 0.52 0.43 1.0\n Ti Ti4 2 0.28 0.15 0.24 1.0\n N N5 2 0.03 0.29 0.39 1.0\n N N6 2 0.12 0.17 0.07 1.0\n N N7 2 0.48 0.37 0.2 1.0\n N N8 2 0.49 0.82 0.36 1.0\n", + "cif_p1": "data_Ca4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0\n_cell_length_b 6.04\n_cell_length_c 9.0\n_cell_angle_alpha 71.67\n_cell_angle_beta 79.5\n_cell_angle_gamma 68.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiN4\n_chemical_formula_sum 'Ca8 Ti2 N8'\n_cell_volume 286.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.24 0.95 0.61 1.0\n Ca Ca1 1 0.77 0.58 0.18 1.0\n Ca Ca2 1 0.74 0.23 0.98 1.0\n Ca Ca3 1 0.27 0.52 0.43 1.0\n Ca Ca4 1 0.76 0.05 0.39 1.0\n Ca Ca5 1 0.23 0.42 0.82 1.0\n Ca Ca6 1 0.73 0.48 0.57 1.0\n Ca Ca7 1 0.26 0.77 0.02 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.97 0.71 0.61 1.0\n N N11 1 0.51 0.18 0.64 1.0\n N N12 1 0.03 0.29 0.39 1.0\n N N13 1 0.52 0.63 0.8 1.0\n N N14 1 0.12 0.17 0.07 1.0\n N N15 1 0.49 0.82 0.36 1.0\n N N16 1 0.48 0.37 0.2 1.0\n N N17 1 0.88 0.83 0.93 1.0\n", + "zmatrix": "Ca\nCa 1 5.1\nCa 1 4.9 2 86\nCa 1 3.4 2 43 3 -83\nCa 2 3.2 4 59 3 67\nCa 1 3.2 3 41 4 54\nCa 4 3.2 1 60 2 53\nCa 2 3.3 4 63 5 121\nTi 7 3.1 1 59 3 -60\nTi 4 3.1 5 59 8 60\nN 9 1.9 7 52 1 -137\nN 4 2.5 7 51 6 -56\nN 10 1.9 4 52 12 97\nN 9 2.0 7 53 6 7\nN 10 2.0 13 105 8 -84\nN 7 2.5 4 51 2 56\nN 10 2.0 4 53 2 -7\nN 9 2.0 11 105 14 123", + "mbid": "mb-log-kvrh-01640", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N 6.0 6.04 9.0 71 79 68", + "crystal_text_llm": "6.0 6.0 9.0\n71 79 68\nCa\n0.24 0.95 0.61\nCa\n0.77 0.58 0.18\nCa\n0.74 0.23 0.98\nCa\n0.27 0.52 0.43\nCa\n0.76 0.05 0.39\nCa\n0.23 0.42 0.82\nCa\n0.73 0.48 0.57\nCa\n0.26 0.77 0.02\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.97 0.71 0.61\nN\n0.51 0.18 0.64\nN\n0.03 0.29 0.39\nN\n0.52 0.63 0.80\nN\n0.12 0.17 0.07\nN\n0.49 0.82 0.36\nN\n0.48 0.37 0.20\nN\n0.88 0.83 0.93", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N 0 10 - o o 0 12 o + o 0 15 o o o 0 13 o o o 0 11 o + o 1 16 o o o 1 15 o o o 1 14 + o o 1 12 + o o 1 17 o o - 2 13 o o o 2 16 o o + 2 17 o - o 2 14 + o + 3 12 o o o 3 10 - o o 3 16 o o o 3 11 o o o 3 15 o o o 4 15 o - o 4 16 o o o 4 11 o o o 4 10 o - o 4 12 + o o 5 14 o o + 5 10 - o o 5 17 - o o 5 11 o o o 5 13 o o o 6 11 o o o 6 15 o o o 6 13 o o o 6 12 + o o 6 10 o o o 7 17 - o - 7 14 o + o 7 13 o o - 7 16 o o o 8 13 o o o 8 11 o + o 8 10 o o o 8 17 o o o 9 14 o o o 9 12 o o o 9 15 o - o 9 16 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) Cl[Sm]1(Cl)O[Sm]O[Sm]2O[Sm](O1)(Cl)(Cl)O2\nCl (2c) Cl[Sm]1O[Sm](Cl)O[Sm](O[Sm](O1)Cl)Cl.Cl[Sm]\nSm (2c) [O][Sm](Cl)(Cl)([O])([O])[O].[Cl].[Cl].[Cl]", + "composition": "Cl2O2Sm2", + "cif_symmetrized": "data_SmClO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmClO\n_chemical_formula_sum 'Sm2 Cl2 O2'\n_cell_volume 109.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.83 1.0\n Cl Cl1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmClO\n_chemical_formula_sum 'Sm2 Cl2 O2'\n_cell_volume 109.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.83 1.0\n Sm Sm5 1 0.25 0.25 0.17 1.0\n Cl Cl2 1 0.25 0.25 0.63 1.0\n Cl Cl3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 5.3\nCl 2 3.1 1 32\nCl 1 3.1 2 32 3 180\nO 2 2.3 4 71 3 -140\nO 2 2.3 5 75 4 74", + "mbid": "mb-log-kvrh-01643", + "atom_sequences": "Sm Sm Cl Cl O O", + "atom_sequences_plusplus": "Sm Sm Cl Cl O O 4.01 4.01 6.79 90 90 90", + "crystal_text_llm": "4.0 4.0 6.8\n90 90 90\nSm\n0.75 0.75 0.83\nSm\n0.25 0.25 0.17\nCl\n0.25 0.25 0.63\nCl\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Sm Sm Cl Cl O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Immm\nSc (1c) [Ge][Sc]([Ge])([Ge])([Ge])([Ge])[Ge]\nGe (2g) [Sc]12[Sc@]34[Sc]561[Ni]172[Ge@@]26[Ge@@]63[Sc@@]31[Sc@]17[Ni]452[Sc@]631\nGe (2i) [Sc@@]123[Ni@]45[Ni]673[Ni]382[Ni@@]21[Sc@@]14[Ni]495[Ni]21([Sc@@]634)[Ge@@]789\nSc (2j) [Ge]12[Ni]3[Ge@@]45[Ni]6783[Sc@]39[Ge@]%102[Sc@]21[Ge]1[Ge@]32[Ni]2[Ni]569([Ni]4%10)[Ge@@]82[Ni]71\nNi (4l) [Sc]1[Ge]2[Sc]3[Ge@@]45[Ni@]61[Ge@@]17[Ni]8924[Ni]235[Sc]361[Ni@@]78[Ge@]923", + "composition": "Ge4Ni4Sc3", + "cif_symmetrized": "data_Sc3(NiGe)4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.92\n_cell_length_b 6.64\n_cell_length_c 12.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sc3(NiGe)4\n_chemical_formula_sum 'Sc6 Ni8 Ge8'\n_cell_volume 336.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.5 0.37 1.0\n Sc Sc1 2 0.0 0.0 0.5 1.0\n Ni Ni2 8 0.0 0.3 0.18 1.0\n Ge Ge3 4 0.0 0.0 0.28 1.0\n Ge Ge4 4 0.0 0.2 0.0 1.0\n", + "cif_p1": "data_Sc3(NiGe)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 6.64\n_cell_length_c 7.54\n_cell_angle_alpha 116.12\n_cell_angle_beta 105.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3(NiGe)4\n_chemical_formula_sum 'Sc3 Ni4 Ge4'\n_cell_volume 168.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.87 0.87 0.75 1.0\n Sc Sc1 1 0.13 0.13 0.25 1.0\n Sc Sc2 1 0.0 0.5 0.0 1.0\n Ni Ni3 1 0.68 0.48 0.35 1.0\n Ni Ni4 1 0.32 0.13 0.65 1.0\n Ni Ni5 1 0.32 0.52 0.65 1.0\n Ni Ni6 1 0.68 0.87 0.35 1.0\n Ge Ge7 1 0.78 0.28 0.56 1.0\n Ge Ge8 1 0.22 0.72 0.44 1.0\n Ge Ge9 1 0.5 0.8 0.0 1.0\n Ge Ge10 1 0.5 0.2 1.0 1.0\n", + "zmatrix": "Sc\nSc 1 5.0\nSc 2 3.7 1 72\nNi 1 2.9 2 29 3 -57\nNi 2 2.9 4 97 1 -41\nNi 5 2.6 4 39 2 -106\nNi 4 2.6 1 63 3 42\nGe 6 2.4 5 57 4 -29\nGe 4 2.4 7 57 6 29\nGe 7 2.4 3 57 9 -163\nGe 5 2.4 8 112 6 -97", + "mbid": "mb-log-kvrh-01659", + "atom_sequences": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge 3.92 6.64 7.54 116 105 90", + "crystal_text_llm": "3.9 6.6 7.5\n116 105 90\nSc\n0.87 0.87 0.75\nSc\n0.13 0.13 0.25\nSc\n0.00 0.50 0.00\nNi\n0.68 0.48 0.35\nNi\n0.32 0.13 0.65\nNi\n0.32 0.52 0.65\nNi\n0.68 0.87 0.35\nGe\n0.78 0.28 0.56\nGe\n0.22 0.72 0.44\nGe\n0.50 0.80 0.00\nGe\n0.50 0.20 1.00", + "slices": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 3 o o o 0 9 o o + 0 9 + o + 0 5 o o o 0 5 + o o 0 4 o + o 0 4 + + o 0 6 o o o 0 10 o + o 0 10 + + o 0 1 + + + 1 9 - - o 1 9 o - o 1 6 - - o 1 6 o - o 1 10 - o - 1 10 o o - 1 7 - o o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 5 o o o 2 7 - o - 2 4 - o - 2 4 o o - 2 3 - o o 2 3 o o o 2 10 - o - 2 10 o o - 2 9 - o o 2 9 o o o 2 5 - o - 2 5 o o - 2 6 - o o 2 6 o o o 2 8 o o o 3 10 o o - 3 6 o o o 3 8 o o o 3 8 + o o 3 5 o o o 3 5 + o o 3 7 o o o 4 8 o - o 4 6 - - o 4 6 o - o 4 5 o o o 4 7 - o o 4 7 o o o 4 10 o o o 5 7 - o o 5 7 o o o 5 8 o o o 5 9 o o + 6 9 o o o 6 8 o o o 6 8 + o o 6 7 o + o 9 10 o + - " + }, + { + "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", + "composition": "MnO8Re2", + "cif_symmetrized": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M P-3\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 147\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 207.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 2 0.33 0.67 0.27 1.0\n O O2 6 0.16 0.34 0.18 1.0\n O O3 2 0.33 0.67 0.53 1.0\n", + "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 207.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.0 0.0 0.0 1.0\n Re Re9 1 0.33 0.67 0.27 1.0\n Re Re10 1 0.67 0.33 0.73 1.0\n O O0 1 0.67 0.33 0.47 1.0\n O O1 1 0.33 0.67 0.53 1.0\n O O2 1 0.82 0.16 0.82 1.0\n O O3 1 0.16 0.34 0.18 1.0\n O O4 1 0.66 0.82 0.18 1.0\n O O5 1 0.18 0.84 0.18 1.0\n O O6 1 0.84 0.66 0.82 1.0\n O O7 1 0.34 0.18 0.82 1.0\n", + "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.6 1 89\nO 3 1.7 2 48 1 50\nO 2 1.7 4 68 3 0\nO 3 1.8 4 109 5 178\nO 2 1.8 1 9 5 -12\nO 2 1.8 5 109 7 -120\nO 2 1.8 5 109 7 120\nO 3 1.8 4 109 6 120\nO 3 1.8 4 109 10 120", + "mbid": "mb-log-kvrh-01670", + "atom_sequences": "Mn Re Re O O O O O O O O", + "atom_sequences_plusplus": "Mn Re Re O O O O O O O O 5.94 5.94 6.77 90 90 120", + "crystal_text_llm": "5.9 5.9 6.8\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.27\nRe\n0.67 0.33 0.73\nO\n0.67 0.33 0.47\nO\n0.33 0.67 0.53\nO\n0.82 0.16 0.82\nO\n0.16 0.34 0.18\nO\n0.66 0.82 0.18\nO\n0.18 0.84 0.18\nO\n0.84 0.66 0.82\nO\n0.34 0.18 0.82", + "slices": "Mn Re Re O O O O O O O O 0 7 - - o 0 5 - o - 0 6 o o o 0 9 - - - 0 8 o - o 0 10 o o - 1 6 o o o 1 8 o o o 1 7 o o o 1 4 o o o 2 10 o o o 2 5 o o o 2 3 o o o 2 9 o o o " + }, + { + "local_env": "P-42_1c\nNa (2a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Na]\nB (2b) [BH4]\nH (8e) [BH]", + "composition": "B2H8Na2", + "cif_symmetrized": "data_NaBH4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural NaBH4\n_chemical_formula_sum 'Na2 B2 H8'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n B B1 2 0.0 0.0 0.5 1.0\n H H2 8 0.0 0.23 0.38 1.0\n", + "cif_p1": "data_NaBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBH4\n_chemical_formula_sum 'Na2 B2 H8'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Na Na1 1 0.0 0.0 0.0 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.0 0.0 0.5 1.0\n H H4 1 0.99 0.23 0.38 1.0\n H H5 1 0.01 0.77 0.38 1.0\n H H6 1 0.23 0.01 0.62 1.0\n H H7 1 0.49 0.27 0.12 1.0\n H H8 1 0.27 0.51 0.88 1.0\n H H9 1 0.77 0.99 0.62 1.0\n H H10 1 0.73 0.49 0.88 1.0\n H H11 1 0.51 0.73 0.12 1.0\n", + "zmatrix": "Na\nNa 1 4.3\nB 1 2.9 2 46\nB 2 2.9 1 46 3 180\nH 1 2.5 3 74 4 106\nH 1 2.5 3 74 4 -74\nH 4 1.2 1 53 5 63\nH 3 1.2 1 55 2 -43\nH 1 2.5 7 65 6 82\nH 1 2.5 9 85 6 95\nH 9 2.0 1 66 10 -60\nH 3 1.2 8 110 1 0", + "mbid": "mb-log-kvrh-01672", + "atom_sequences": "Na Na B B H H H H H H H H", + "atom_sequences_plusplus": "Na Na B B H H H H H H H H 4.33 4.33 5.89 90 90 90", + "crystal_text_llm": "4.3 4.3 5.9\n90 90 90\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nB\n0.50 0.50 0.00\nB\n0.00 0.00 0.50\nH\n0.99 0.23 0.38\nH\n0.01 0.77 0.38\nH\n0.23 0.01 0.62\nH\n0.49 0.27 0.12\nH\n0.27 0.51 0.88\nH\n0.77 0.99 0.62\nH\n0.73 0.49 0.88\nH\n0.51 0.73 0.12", + "slices": "Na Na B B H H H H H H H H 0 7 o o o 0 4 - o o 0 4 o o o 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 8 o o o 0 10 o o o 0 9 o - o 0 9 o o o 0 11 o o o 0 2 o o o 0 2 o o + 1 10 - - - 1 10 - o - 1 9 - - - 1 11 - - o 1 11 o - o 1 7 - o o 1 7 o o o 1 4 - o o 1 8 o - - 1 8 o o - 1 5 o - o 1 6 o o - 1 3 o o - 1 3 o o o 2 7 o o o 2 8 o o - 2 10 o o - 2 11 o o o 3 9 - - o 3 4 - o o 3 5 o - o 3 6 o o o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Pr]1[Pr]2345[Ir]6789[Ir]%10%11%124[Ir]4%13%14%15[Pr]%16%17%181[Ir]1%19%20%21[Ir]%22%233([Ir]3%24%252[Ir]2%2656[B@@]59[Ir]74%17([B@@]8%10%14)[Ir]4%265[Ir]%1613([B@]%20%22%24)[B@@]%2524)[B@]1%21[Ir]2%13%18%19[Ir]%11%231[B@]%12%152\nB (2c) [Ir]12[Ir]3[Ir@@]45[Ir@@]62[Ir@@]21[Ir@@]34[B@@]562\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", + "composition": "B2Ir3Pr", + "cif_symmetrized": "data_PrB2Ir3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrB2Ir3\n_chemical_formula_sum 'Pr1 B2 Ir3'\n_cell_volume 84.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrB2Ir3\n_chemical_formula_sum 'Pr1 B2 Ir3'\n_cell_volume 84.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir3 1 0.5 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.0 0.5 1.0\n Ir Ir5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Pr\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 3 45 1 -90\nIr 2 2.3 4 76 1 -73\nIr 3 2.3 4 76 1 73", + "mbid": "mb-log-kvrh-01677", + "atom_sequences": "Pr B B Ir Ir Ir", + "atom_sequences_plusplus": "Pr B B Ir Ir Ir 5.54 5.54 3.18 90 90 120", + "crystal_text_llm": "5.5 5.5 3.2\n90 90 119\nPr\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.50 0.50\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Pr B B Ir Ir Ir 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 1 5 + o - 1 5 + o o 2 5 o o - 2 5 o o o 2 3 o o - 2 3 o o o 2 4 o + - 2 4 o + o " + }, + { + "local_env": "P-3m1\nCa (1b) [Zn]1[N][Zn]N([Zn][N]1)[Ca]N1[Zn][N][Zn][N][Zn]1\nN (2d) [Ca]1[Zn@]23[Ca][Zn@]45[Zn@@]62[Zn@]1([N@@]346)[Ca]5\nZn (2d) [Zn]1[N][Zn]2345[N]1([Zn]2[N]5)[Zn]3[N]4", + "composition": "CaN2Zn2", + "cif_symmetrized": "data_Ca(ZnN)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(ZnN)2\n_chemical_formula_sum 'Ca1 Zn2 N2'\n_cell_volume 63.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Zn Zn1 2 0.33 0.67 0.86 1.0\n N N2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Ca(ZnN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnN)2\n_chemical_formula_sum 'Ca1 Zn2 N2'\n_cell_volume 63.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Zn Zn1 1 0.67 0.33 0.14 1.0\n Zn Zn2 1 0.33 0.67 0.86 1.0\n N N3 1 0.67 0.33 0.76 1.0\n N N4 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Ca\nZn 1 3.0\nZn 1 3.0 2 108\nN 3 2.1 1 57 2 -62\nN 2 2.1 1 57 4 -100", + "mbid": "mb-log-kvrh-01681", + "atom_sequences": "Ca Zn Zn N N", + "atom_sequences_plusplus": "Ca Zn Zn N N 3.48 3.48 6.05 90 90 120", + "crystal_text_llm": "3.5 3.5 6.0\n89 89 119\nCa\n0.00 0.00 0.50\nZn\n0.67 0.33 0.14\nZn\n0.33 0.67 0.86\nN\n0.67 0.33 0.76\nN\n0.33 0.67 0.24", + "slices": "Ca Zn Zn N N 0 4 - - o 0 4 o - o 0 4 o o o 0 1 - - o 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 1 4 o - o 1 4 o o o 1 4 + o o 1 3 o o - 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o + " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Ho]489%10[Si@]%112[Rh@@]2%12[Rh@@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Ho][Si]56([Ho]2)[Rh]2784[Si]41([Ho][Si]8([Rh]32)([Ho]4)[Rh]6)[Rh]57\nSi (2e) [Ho]1[Si]234[Si]5671[Rh@]18[Ho@@]93[Ho]3%104[Ho@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "HoRh2Si2", + "cif_symmetrized": "data_Ho(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiRh)2\n_chemical_formula_sum 'Ho2 Si4 Rh4'\n_cell_volume 164.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.75\n_cell_angle_alpha 110.67\n_cell_angle_beta 110.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRh)2\n_chemical_formula_sum 'Ho1 Si2 Rh2'\n_cell_volume 82.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 2 2.4 3 37 4 180", + "mbid": "mb-log-kvrh-01684", + "atom_sequences": "Ho Si Si Rh Rh", + "atom_sequences_plusplus": "Ho Si Si Rh Rh 4.06 4.06 5.75 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ho Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nSb (4c) [Ga][Sb]([Sb])[Ga].[K][K].[K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nK (4c) [K][Sb][K].[Sb][Ga][Sb].[K][Sb].[Sb].[Sb].[Sb].[Sb]\nGa (4c) [Sb][Ga]([Sb])[Sb].[Sb]\nSb (4c) [Sb][Sb]([Sb])[Sb].[Sb].[Sb]", + "composition": "Ga4K4Sb16", + "cif_symmetrized": "data_KGaSb4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.57\n_cell_length_b 4.28\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KGaSb4\n_chemical_formula_sum 'K4 Ga4 Sb16'\n_cell_volume 823.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.18 0.75 0.43 1.0\n Ga Ga1 4 0.18 0.25 0.13 1.0\n Sb Sb2 4 0.03 0.75 0.95 1.0\n Sb Sb3 4 0.07 0.25 0.75 1.0\n Sb Sb4 4 0.11 0.25 0.27 1.0\n Sb Sb5 4 0.17 0.25 0.6 1.0\n", + "cif_p1": "data_KGaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 10.57\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaSb4\n_chemical_formula_sum 'K4 Ga4 Sb16'\n_cell_volume 823.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.68 0.93 1.0\n K K1 1 0.25 0.32 0.07 1.0\n K K2 1 0.75 0.18 0.57 1.0\n K K3 1 0.25 0.82 0.43 1.0\n Ga Ga4 1 0.75 0.82 0.13 1.0\n Ga Ga5 1 0.25 0.18 0.87 1.0\n Ga Ga6 1 0.75 0.32 0.37 1.0\n Ga Ga7 1 0.25 0.68 0.63 1.0\n Sb Sb8 1 0.75 0.33 0.9 1.0\n Sb Sb9 1 0.25 0.67 0.1 1.0\n Sb Sb10 1 0.75 0.83 0.6 1.0\n Sb Sb11 1 0.25 0.17 0.4 1.0\n Sb Sb12 1 0.75 0.89 0.27 1.0\n Sb Sb13 1 0.25 0.11 0.73 1.0\n Sb Sb14 1 0.75 0.39 0.23 1.0\n Sb Sb15 1 0.25 0.61 0.77 1.0\n Sb Sb16 1 0.75 0.03 0.05 1.0\n Sb Sb17 1 0.25 0.97 0.95 1.0\n Sb Sb18 1 0.75 0.53 0.45 1.0\n Sb Sb19 1 0.25 0.47 0.55 1.0\n Sb Sb20 1 0.75 0.43 0.75 1.0\n Sb Sb21 1 0.25 0.57 0.25 1.0\n Sb Sb22 1 0.75 0.93 0.75 1.0\n Sb Sb23 1 0.25 0.07 0.25 1.0\n", + "zmatrix": "K\nK 1 16.4\nK 1 8.5 2 26\nK 3 7.5 2 59 1 0\nGa 2 5.8 4 44 3 -130\nGa 1 5.8 3 44 4 130\nGa 3 3.9 4 50 2 20\nGa 4 3.9 3 50 1 -20\nSb 6 2.7 1 31 3 72\nSb 5 2.7 2 31 4 -72\nSb 8 2.7 4 66 1 -14\nSb 7 2.7 3 66 2 14\nSb 5 2.7 4 26 10 177\nSb 6 2.7 3 26 9 -177\nSb 7 2.7 2 26 10 -55\nSb 8 2.7 1 26 9 55\nSb 2 3.7 15 83 7 -84\nSb 1 3.7 16 83 8 84\nSb 7 2.7 4 29 11 -7\nSb 8 2.7 19 43 3 -41\nSb 9 2.9 16 42 6 99\nSb 10 2.9 15 42 5 -99\nSb 11 2.9 8 92 16 -31\nSb 12 2.9 7 92 15 31", + "mbid": "mb-log-kvrh-01688", + "atom_sequences": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 4.28 10.57 18.21 90 90 90", + "crystal_text_llm": "4.3 10.6 18.2\n90 90 90\nK\n0.75 0.68 0.93\nK\n0.25 0.32 0.07\nK\n0.75 0.18 0.57\nK\n0.25 0.82 0.43\nGa\n0.75 0.82 0.13\nGa\n0.25 0.18 0.87\nGa\n0.75 0.32 0.37\nGa\n0.25 0.68 0.63\nSb\n0.75 0.33 0.90\nSb\n0.25 0.67 0.10\nSb\n0.75 0.83 0.60\nSb\n0.25 0.17 0.40\nSb\n0.75 0.89 0.27\nSb\n0.25 0.11 0.73\nSb\n0.75 0.39 0.23\nSb\n0.25 0.61 0.77\nSb\n0.75 0.03 0.05\nSb\n0.25 0.97 0.95\nSb\n0.75 0.53 0.45\nSb\n0.25 0.47 0.55\nSb\n0.75 0.43 0.75\nSb\n0.25 0.57 0.25\nSb\n0.75 0.93 0.75\nSb\n0.25 0.07 0.25", + "slices": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 15 o o o 0 15 + o o 0 9 o o + 0 9 + o + 0 17 o o o 0 17 + o o 0 0 + o o 0 20 o o o 0 8 o o o 0 22 o o o 0 16 o + + 0 4 o o + 1 16 - o o 1 16 o o o 1 8 - o - 1 8 o o - 1 14 - o o 1 14 o o o 1 1 + o o 1 5 o o - 1 17 o - - 1 23 o o o 1 21 o o o 1 9 o o o 2 11 o o o 2 11 + o o 2 13 o o o 2 13 + o o 2 19 o o o 2 19 + o o 2 2 + o o 2 22 o - o 2 10 o - o 2 18 o o o 2 6 o o o 2 20 o o o 3 18 - o o 3 18 o o o 3 12 - o o 3 12 o o o 3 10 - o o 3 10 o o o 3 3 + o o 3 21 o o o 3 19 o o o 3 7 o o o 3 23 o + o 3 11 o + o 4 9 o o o 4 9 + o o 4 16 o + o 4 12 o o o 5 8 - o o 5 8 o o o 5 13 o o o 5 17 o - o 6 11 o o o 6 11 + o o 6 14 o o o 6 18 o o o 7 10 - o o 7 10 o o o 7 19 o o o 7 15 o o o 8 20 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 23 o + o 12 23 + + o 13 22 - - o 13 22 o - o 14 21 o o o 14 21 + o o 15 20 - o o 15 20 o o o 16 17 o - - 16 17 + - - 18 19 o o o 18 19 + o o " + }, + { + "local_env": "I4/mcm\nAu (2a) [Tl][Au]12([Tl])[Tl][Au]342([Tl]1)[Tl][Au]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Au@]23[Tl][Au]1[Au@@]14[Tl]2[Au@]3([Tl]4)[Tl][Tl]1.[Tl]", + "composition": "Au2Tl4", + "cif_symmetrized": "data_Tl2Au\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Tl2Au\n_chemical_formula_sum 'Tl8 Au4'\n_cell_volume 321.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 8 0.15 0.35 0.5 1.0\n Au Au1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Tl2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 6.01\n_cell_length_c 6.01\n_cell_angle_alpha 76.73\n_cell_angle_beta 61.38\n_cell_angle_gamma 61.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Au\n_chemical_formula_sum 'Tl4 Au2'\n_cell_volume 160.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl2 1 0.15 0.5 0.19 1.0\n Tl Tl3 1 0.35 0.81 0.5 1.0\n Tl Tl4 1 0.65 0.19 0.5 1.0\n Tl Tl5 1 0.85 0.5 0.81 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.3 1 64\nTl 2 3.7 3 64 1 -180\nAu 1 3.2 3 97 2 177\nAu 5 2.9 3 33 1 110", + "mbid": "mb-log-kvrh-01690", + "atom_sequences": "Tl Tl Tl Tl Au Au", + "atom_sequences_plusplus": "Tl Tl Tl Tl Au Au 5.76 6.01 6.01 76 61 61", + "crystal_text_llm": "5.8 6.0 6.0\n76 61 61\nTl\n0.15 0.50 0.19\nTl\n0.35 0.81 0.50\nTl\n0.65 0.19 0.50\nTl\n0.85 0.50 0.81\nAu\n0.25 0.00 0.00\nAu\n0.75 0.00 0.00", + "slices": "Tl Tl Tl Tl Au Au 0 4 o o o 0 4 o + o 0 2 - o o 0 2 o o o 0 5 - + o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 1 - o o 0 1 o o o 1 2 o o o 1 2 - + o 1 2 o + o 1 3 - o o 1 3 o o o 1 4 o + o 1 4 o + + 1 5 - + + 1 5 o + o 2 4 o o + 2 4 + o o 2 3 - o o 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2d) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1[Nb][Nb]1.[Li]O[Li].[Li]", + "composition": "Li2Nb2O4", + "cif_symmetrized": "data_LiNbO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiNbO2\n_chemical_formula_sum 'Li2 Nb2 O4'\n_cell_volume 79.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Nb Nb1 2 0.33 0.67 0.75 1.0\n O O2 4 0.33 0.67 0.12 1.0\n", + "cif_p1": "data_LiNbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO2\n_chemical_formula_sum 'Li2 Nb2 O4'\n_cell_volume 79.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Nb Nb6 1 0.33 0.67 0.75 1.0\n Nb Nb7 1 0.67 0.33 0.25 1.0\n O O2 1 0.33 0.67 0.12 1.0\n O O3 1 0.33 0.67 0.38 1.0\n O O4 1 0.67 0.33 0.62 1.0\n O O5 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Li\nLi 1 5.3\nNb 2 3.1 1 147\nNb 1 3.1 2 33 3 60\nO 1 2.1 4 43 2 90\nO 2 2.1 4 43 5 -45\nO 2 2.1 3 43 6 90\nO 3 2.2 7 77 2 137", + "mbid": "mb-log-kvrh-01704", + "atom_sequences": "Li Li Nb Nb O O O O", + "atom_sequences_plusplus": "Li Li Nb Nb O O O O 2.94 2.94 10.6 90 90 120", + "crystal_text_llm": "2.9 2.9 10.6\n90 90 119\nLi\n0.00 0.00 0.00\nLi\n0.00 0.00 0.50\nNb\n0.33 0.67 0.75\nNb\n0.67 0.33 0.25\nO\n0.33 0.67 0.12\nO\n0.33 0.67 0.38\nO\n0.67 0.33 0.62\nO\n0.67 0.33 0.88", + "slices": "Li Li Nb Nb O O O O 0 4 - - o 0 4 o - o 0 4 o o o 0 7 - o - 0 7 - - - 0 7 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 7 - o o 2 7 o o o 2 7 o + o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Sm]12S[Sm]2S1.F[Sm]1(F)S[Sm](S1)(F)F\nSm (2c) F[Sm]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Sm]1S[Sm]234[S]1([Sm]S2)([Sm](S3)F)[Sm](S4)(F)F", + "composition": "F2S2Sm2", + "cif_symmetrized": "data_SmSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmSF\n_chemical_formula_sum 'Sm2 S2 F2'\n_cell_volume 105.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.35 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSF\n_chemical_formula_sum 'Sm2 S2 F2'\n_cell_volume 105.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.77 1.0\n Sm Sm5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.65 1.0\n S S3 1 0.75 0.75 0.35 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 4.7\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", + "mbid": "mb-log-kvrh-01707", + "atom_sequences": "Sm Sm S S F F", + "atom_sequences_plusplus": "Sm Sm S S F F 3.89 3.89 6.94 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nSm\n0.75 0.75 0.77\nSm\n0.25 0.25 0.23\nS\n0.25 0.25 0.65\nS\n0.75 0.75 0.35\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Sm Sm S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Cmcm\nCu (2c) [O][Cu]([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O].[O]\nO (4f) [Cu]O[Cu]", + "composition": "Cu2K2O4", + "cif_symmetrized": "data_KCuO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.54\n_cell_length_b 11.65\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural KCuO2\n_chemical_formula_sum 'K4 Cu4 O8'\n_cell_volume 290.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.3 0.25 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n O O2 8 0.0 0.11 0.5 1.0\n", + "cif_p1": "data_KCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 5.49\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuO2\n_chemical_formula_sum 'K2 Cu2 O4'\n_cell_volume 145.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.3 0.75 0.61 1.0\n K K5 1 0.7 0.25 0.39 1.0\n Cu Cu6 1 1.0 0.25 0.99 1.0\n Cu Cu7 1 0.0 0.75 0.01 1.0\n O O0 1 0.89 0.5 0.79 1.0\n O O1 1 0.11 0.5 0.21 1.0\n O O2 1 0.89 1.0 0.79 1.0\n O O3 1 0.11 0.0 0.21 1.0\n", + "zmatrix": "K\nK 1 3.8\nCu 2 3.5 1 71\nCu 1 3.5 2 71 3 180\nO 3 1.8 2 49 1 -40\nO 4 1.8 1 49 2 40\nO 5 2.7 1 62 3 -132\nO 6 2.7 2 62 4 132", + "mbid": "mb-log-kvrh-01725", + "atom_sequences": "K K Cu Cu O O O O", + "atom_sequences_plusplus": "K K Cu Cu O O O O 4.54 5.49 6.25 90 111 90", + "crystal_text_llm": "4.5 5.5 6.3\n90 111 90\nK\n0.30 0.75 0.61\nK\n0.70 0.25 0.39\nCu\n1.00 0.25 0.99\nCu\n0.00 0.75 0.01\nO\n0.89 0.50 0.79\nO\n0.11 0.50 0.21\nO\n0.89 1.00 0.79\nO\n0.11 0.00 0.21", + "slices": "K K Cu Cu O O O O 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o + o 0 3 o o + 0 3 + o + 0 6 - o o 0 6 o o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 2 - o - 1 2 o o - 1 6 o - o 1 4 o o o 2 6 o - o 2 4 o o o 2 7 + o + 2 5 + o + 3 4 - o - 3 6 - o - 3 5 o o o 3 7 o + o " + }, + { + "local_env": "Pnma\nPt (4c) [Er@]123[Er]456[Er]781[Er]193[Pt]3%1068[Er]624[Er@]21[Er]1%106[Er]573[Er@]921\nEr (4c) [Er]1234[Er@]56[Pt]783[Er]39%104[Pt]4%112[Er@]21[Pt]1%125[Er]5%136[Er]79%11%12[Pt]6%13([Er@@]21[Er@]346)[Er@@]8%105\nEr (4c) [Er]12[Pt]3[Er]4[Er]562[Pt@@]21[Er]178[Er]9%10%113[Er@@]3%12[Pt@@]%139[Er]9%11([Er]521[Pt@]469)[Er]8%12%13[Pt@]7%103", + "composition": "Er8Pt4", + "cif_symmetrized": "data_Er2Pt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.09\n_cell_length_b 4.74\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Er2Pt\n_chemical_formula_sum 'Er8 Pt4'\n_cell_volume 293.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.01 0.75 0.67 1.0\n Er Er1 4 0.14 0.75 0.08 1.0\n Pt Pt2 4 0.24 0.75 0.41 1.0\n", + "cif_p1": "data_Er2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 7.09\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Pt\n_chemical_formula_sum 'Er8 Pt4'\n_cell_volume 293.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.75 0.14 0.92 1.0\n Er Er1 1 0.25 0.86 0.08 1.0\n Er Er2 1 0.75 0.64 0.58 1.0\n Er Er3 1 0.25 0.36 0.42 1.0\n Er Er4 1 0.75 0.01 0.33 1.0\n Er Er5 1 0.25 0.99 0.67 1.0\n Er Er6 1 0.75 0.51 0.17 1.0\n Er Er7 1 0.25 0.49 0.83 1.0\n Pt Pt8 1 0.75 0.74 0.91 1.0\n Pt Pt9 1 0.25 0.26 0.09 1.0\n Pt Pt10 1 0.75 0.24 0.59 1.0\n Pt Pt11 1 0.25 0.76 0.41 1.0\n", + "zmatrix": "Er\nEr 1 9.2\nEr 1 4.6 2 21\nEr 3 3.4 2 61 1 0\nEr 4 3.5 3 92 1 -67\nEr 3 3.5 4 92 2 67\nEr 4 3.4 2 49 3 -68\nEr 3 3.4 1 49 4 68\nPt 3 2.9 8 57 6 78\nPt 4 2.9 7 57 5 -78\nPt 5 2.8 3 29 1 0\nPt 6 2.8 4 29 2 0", + "mbid": "mb-log-kvrh-01726", + "atom_sequences": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt", + "atom_sequences_plusplus": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt 4.74 7.09 8.72 90 90 90", + "crystal_text_llm": "4.7 7.1 8.7\n90 90 90\nEr\n0.75 0.14 0.92\nEr\n0.25 0.86 0.08\nEr\n0.75 0.64 0.58\nEr\n0.25 0.36 0.42\nEr\n0.75 0.01 0.33\nEr\n0.25 0.99 0.67\nEr\n0.75 0.51 0.17\nEr\n0.25 0.49 0.83\nPt\n0.75 0.74 0.91\nPt\n0.25 0.26 0.09\nPt\n0.75 0.24 0.59\nPt\n0.25 0.76 0.41", + "slices": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt 0 5 o - o 0 5 + - o 0 1 o - + 0 1 + - + 0 7 o o o 0 7 + o o 0 9 o o + 0 9 + o + 0 8 o - o 0 10 o o o 0 6 o o + 0 4 o o + 1 8 - o - 1 8 o o - 1 6 - o o 1 6 o o o 1 4 - + o 1 4 o + o 1 7 o o - 1 11 o o o 1 9 o + o 1 5 o o - 2 3 o o o 2 3 + o o 2 7 o o o 2 7 + o o 2 11 o o o 2 11 + o o 2 5 o o o 2 5 + o o 2 10 o o o 2 4 o + o 2 8 o o o 2 6 o o o 3 4 - o o 3 4 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 9 o o o 3 5 o - o 3 11 o o o 3 7 o o o 4 11 o - o 4 11 + - o 4 5 o - o 4 5 + - o 4 9 o o o 4 9 + o o 4 6 o - o 4 6 o o o 4 10 o o o 5 8 - o o 5 8 o o o 5 10 - + o 5 10 o + o 5 11 o o o 5 7 o o o 5 7 o + o 6 9 o o o 6 9 + o o 6 7 o o - 6 7 + o - 6 11 o o o 6 11 + o o 6 8 o o - 7 10 - o o 7 10 o o o 7 8 - o o 7 8 o o o 7 9 o o + " + }, + { + "local_env": "Cmcm\nPd (2a) S1[Pd]2[Pd]341(S2)S[Pd]4S3\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S]\nS (4g) [Ba]S1([Ba])[Pd][Pd]1", + "composition": "Ba2Pd2S4", + "cif_symmetrized": "data_BaPdS2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.86\n_cell_length_b 10.78\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BaPdS2\n_chemical_formula_sum 'Ba4 Pd4 S8'\n_cell_volume 424.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.35 0.75 1.0\n Pd Pd1 4 0.0 0.0 0.0 1.0\n S S2 8 0.24 0.09 0.75 1.0\n", + "cif_p1": "data_BaPdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 6.39\n_cell_length_c 6.39\n_cell_angle_alpha 115.03\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdS2\n_chemical_formula_sum 'Ba2 Pd2 S4'\n_cell_volume 212.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.35 0.65 1.0\n Ba Ba7 1 0.25 0.65 0.35 1.0\n Pd Pd4 1 0.5 0.0 0.0 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n S S0 1 0.75 0.86 0.67 1.0\n S S1 1 0.25 0.14 0.33 1.0\n S S2 1 0.75 0.33 0.14 1.0\n S S3 1 0.25 0.67 0.86 1.0\n", + "zmatrix": "Ba\nBa 1 4.3\nPd 1 4.1 2 58\nPd 3 2.9 2 69 1 127\nS 1 3.2 2 52 3 136\nS 3 2.4 4 53 2 57\nS 3 2.4 1 52 2 68\nS 2 3.2 1 52 5 -88", + "mbid": "mb-log-kvrh-01734", + "atom_sequences": "Ba Ba Pd Pd S S S S", + "atom_sequences_plusplus": "Ba Ba Pd Pd S S S S 5.74 6.39 6.39 115 90 90", + "crystal_text_llm": "5.7 6.4 6.4\n115 90 90\nBa\n0.75 0.35 0.65\nBa\n0.25 0.65 0.35\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.00\nS\n0.75 0.86 0.67\nS\n0.25 0.14 0.33\nS\n0.75 0.33 0.14\nS\n0.25 0.67 0.86", + "slices": "Ba Ba Pd Pd S S S S 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o o + 0 4 o - o 0 4 o o o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 5 o o o 1 5 o + o 1 7 o o - 1 7 o o o 2 7 o - - 2 5 o o o 2 4 o - - 2 6 o o o 3 4 - - - 3 6 - o o 3 7 o - - 3 5 o o o " + }, + { + "local_env": "Fmmm\nPt (1a) [S][Pt]([S])([S])[S]\nPt (2e) [S][Pt]([S])([S])[S]\nRb (2i) [Rb][S@@]1[Pt]S[Pt][S@]([Rb])[Pt]S[Pt]S[Pt](S[Pt]1)[Rb].[S][Rb].[S]\nS (4m) [Pt][S]([Pt])[Pt]", + "composition": "Pt3Rb2S4", + "cif_symmetrized": "data_Rb2Pt3S4\n_symmetry_space_group_name_H-M Fmmm\n_cell_length_a 6.51\n_cell_length_b 11.01\n_cell_length_c 13.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 69\n_chemical_formula_structural Rb2Pt3S4\n_chemical_formula_sum 'Rb8 Pt12 S16'\n_cell_volume 955.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y, -z+1/2'\n 14 '-x+1/2, y, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, -z'\n 19 '-x+1/2, -y+1/2, z'\n 20 'x+1/2, y+1/2, -z'\n 21 'x+1/2, -y+1/2, -z'\n 22 '-x+1/2, y+1/2, z'\n 23 '-x+1/2, y+1/2, -z'\n 24 'x+1/2, -y+1/2, z'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, -z+1/2'\n 27 '-x, -y+1/2, z+1/2'\n 28 'x, y+1/2, -z+1/2'\n 29 'x, -y+1/2, -z+1/2'\n 30 '-x, y+1/2, z+1/2'\n 31 '-x, y+1/2, -z+1/2'\n 32 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 8 0.0 0.0 0.35 1.0\n Pt Pt1 8 0.25 0.25 0.0 1.0\n Pt Pt2 4 0.0 0.0 0.0 1.0\n S S3 16 0.0 0.17 0.11 1.0\n", + "cif_p1": "data_Rb2Pt3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 7.41\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 118.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pt3S4\n_chemical_formula_sum 'Rb2 Pt3 S4'\n_cell_volume 238.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.35 0.35 0.7 1.0\n Rb Rb5 1 0.65 0.65 0.3 1.0\n Pt Pt6 1 0.0 0.5 0.0 1.0\n Pt Pt7 1 0.5 0.0 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n S S0 1 0.72 0.06 0.78 1.0\n S S1 1 0.28 0.94 0.22 1.0\n S S2 1 0.94 0.28 0.22 1.0\n S S3 1 0.06 0.72 0.78 1.0\n", + "zmatrix": "Rb\nRb 1 4.2\nPt 2 3.8 1 90\nPt 2 3.8 3 93 1 90\nPt 4 3.2 3 31 2 129\nS 1 3.7 4 69 2 -125\nS 3 2.4 2 70 5 163\nS 4 2.4 2 70 6 -67\nS 1 3.7 7 57 3 -113", + "mbid": "mb-log-kvrh-01747", + "atom_sequences": "Rb Rb Pt Pt Pt S S S S", + "atom_sequences_plusplus": "Rb Rb Pt Pt Pt S S S S 6.4 6.4 7.41 102 102 118", + "crystal_text_llm": "6.4 6.4 7.4\n102 102 118\nRb\n0.35 0.35 0.70\nRb\n0.65 0.65 0.30\nPt\n0.00 0.50 0.00\nPt\n0.50 0.00 0.00\nPt\n0.00 0.00 0.00\nS\n0.72 0.06 0.78\nS\n0.28 0.94 0.22\nS\n0.94 0.28 0.22\nS\n0.06 0.72 0.78", + "slices": "Rb Rb Pt Pt Pt S S S S 0 7 - o o 0 1 - - o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 + + + 0 5 - o o 0 5 o + o 0 5 o o o 0 3 o + + 0 3 o o + 0 2 o o + 0 2 + o + 0 8 o o o 0 8 o - o 0 8 + o o 0 6 o - o 1 4 o o o 1 4 + + o 1 2 o o o 1 2 + o o 1 7 - o o 1 7 o + o 1 7 o o o 1 3 o + o 1 3 o o o 1 6 o o o 1 6 o - o 1 6 + o o 1 5 o + o 1 8 + o o 2 5 - o - 2 8 o o - 2 7 - o o 2 6 o o o 3 8 o - - 3 6 o - o 3 5 o o - 3 7 o o o 4 5 - o - 4 7 - o o 4 8 o - - 4 6 o - o " + }, + { + "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nBa (2e) [N][Ba][N].[N].[N].[N]\nN (2e) [N][Zn]", + "composition": "Ba2N2Zn", + "cif_symmetrized": "data_Ba2ZnN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 13.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2ZnN2\n_chemical_formula_sum 'Ba4 Zn2 N4'\n_cell_volume 232.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Ba2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 7.18\n_cell_angle_alpha 107.1\n_cell_angle_beta 107.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ZnN2\n_chemical_formula_sum 'Ba2 Zn1 N2'\n_cell_volume 116.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.66 0.66 0.31 1.0\n Ba Ba4 1 0.34 0.34 0.69 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n N N0 1 0.86 0.86 0.72 1.0\n N N1 1 0.14 0.14 0.28 1.0\n", + "zmatrix": "Ba\nBa 1 3.9\nZn 1 3.6 2 74\nN 1 2.7 2 50 3 -180\nN 3 1.8 2 0 1 180", + "mbid": "mb-log-kvrh-01761", + "atom_sequences": "Ba Ba Zn N N", + "atom_sequences_plusplus": "Ba Ba Zn N N 4.22 4.22 7.18 107 107 90", + "crystal_text_llm": "4.2 4.2 7.2\n107 107 89\nBa\n0.66 0.66 0.31\nBa\n0.34 0.34 0.69\nZn\n0.00 0.00 0.00\nN\n0.86 0.86 0.72\nN\n0.14 0.14 0.28", + "slices": "Ba Ba Zn N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "I4/mmm\nCe (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@]16[Rh@]73[Si@]34[Ce]489%10[Si@]%112[Rh@@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Rh][Si]567[Rh]89%104[Si]1([Ce]5)([Ce]6)[Rh]8[Si]9([Ce]2)([Ce]3)[Rh]7%10\nSi (2e) [Ce]1[Si]234[Si]5671[Rh@]18[Ce@@]93[Ce]3%104[Ce@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "CeRh2Si2", + "cif_symmetrized": "data_Ce(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(SiRh)2\n_chemical_formula_sum 'Ce2 Si4 Rh4'\n_cell_volume 170.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ce(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.83\n_cell_angle_alpha 110.57\n_cell_angle_beta 110.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiRh)2\n_chemical_formula_sum 'Ce1 Si2 Rh2'\n_cell_volume 85.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ce\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-01762", + "atom_sequences": "Ce Si Si Rh Rh", + "atom_sequences_plusplus": "Ce Si Si Rh Rh 4.1 4.1 5.83 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nCe\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ce Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4_1/amd\nHo (2a) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nP (2b) [O]P(=O)([O])[O]\nO (8h) O=[P]", + "composition": "Ho2O8P2", + "cif_symmetrized": "data_HoPO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.94\n_cell_length_b 6.94\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural HoPO4\n_chemical_formula_sum 'Ho4 P4 O16'\n_cell_volume 290.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.17 0.34 1.0\n", + "cif_p1": "data_HoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 105.95\n_cell_angle_beta 105.95\n_cell_angle_gamma 116.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPO4\n_chemical_formula_sum 'Ho2 P2 O8'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.88 0.25 1.0\n Ho Ho11 1 0.88 0.12 0.75 1.0\n P P8 1 0.38 0.62 0.75 1.0\n P P9 1 0.62 0.38 0.25 1.0\n O O0 1 0.79 0.36 0.08 1.0\n O O1 1 0.71 0.79 0.92 1.0\n O O2 1 0.36 0.79 0.58 1.0\n O O3 1 0.79 0.71 0.42 1.0\n O O4 1 0.29 0.21 0.08 1.0\n O O5 1 0.21 0.64 0.92 1.0\n O O6 1 0.21 0.29 0.58 1.0\n O O7 1 0.64 0.21 0.42 1.0\n", + "zmatrix": "Ho\nHo 1 7.9\nP 1 3.8 2 28\nP 3 3.8 2 50 1 0\nO 4 1.6 2 104 3 165\nO 3 1.6 4 76 2 58\nO 3 1.6 1 15 6 0\nO 4 1.6 5 103 6 35\nO 4 1.6 5 113 8 122\nO 3 1.6 6 113 7 -122\nO 3 1.6 10 103 6 122\nO 4 1.6 2 15 9 0", + "mbid": "mb-log-kvrh-01764", + "atom_sequences": "Ho Ho P P O O O O O O O O", + "atom_sequences_plusplus": "Ho Ho P P O O O O O O O O 5.76 5.76 5.76 105 105 116", + "crystal_text_llm": "5.8 5.8 5.8\n105 105 116\nHo\n0.12 0.88 0.25\nHo\n0.88 0.12 0.75\nP\n0.38 0.62 0.75\nP\n0.62 0.38 0.25\nO\n0.79 0.36 0.08\nO\n0.71 0.79 0.92\nO\n0.36 0.79 0.58\nO\n0.79 0.71 0.42\nO\n0.29 0.21 0.08\nO\n0.21 0.64 0.92\nO\n0.21 0.29 0.58\nO\n0.64 0.21 0.42", + "slices": "Ho Ho P P O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 6 o o o 2 9 o o o 2 10 o o o 2 5 o o o 3 8 o o o 3 7 o o o 3 4 o o o 3 11 o o o " + }, + { + "local_env": "P-62m\nNi (1b) [Ga]12[Ti]34[Ga]5[Ti]61[Ga]1[Ni]7825[Ga]3[Ti]1([Ga]47)[Ga]68\nNi (2c) [Ti]12[Ni]3[Ti]456[Ti]783[Ni]39%104[Ga]1[Ti@]12[Ni]2[Ti]71([Ti]692[Ga]53)[Ga]8%10\nGa (3f) [Ni]12[Ga]3[Ni]4[Ti@]56[Ti@]71[Ni@]15[Ti]587[Ti@]72[Ni]235[Ti@@]47[Ti]6182\nTi (3g) [Ga]12[Ni]345[Ga]6[Ti@]71[Ni@@]12[Ti]285([Ni@@]67[Ga]12)[Ni@@]12[Ga]3[Ti]351[Ga]4[Ni@@]83[Ga]25", + "composition": "Ga3Ni3Ti3", + "cif_symmetrized": "data_TiGaNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TiGaNi\n_chemical_formula_sum 'Ti3 Ga3 Ni3'\n_cell_volume 125.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.61 0.5 1.0\n Ga Ga1 3 0.0 0.27 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiGaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaNi\n_chemical_formula_sum 'Ti3 Ga3 Ni3'\n_cell_volume 125.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.61 0.5 1.0\n Ti Ti1 1 0.39 0.39 0.5 1.0\n Ti Ti2 1 0.61 0.0 0.5 1.0\n Ga Ga6 1 0.0 0.27 0.0 1.0\n Ga Ga7 1 0.73 0.73 0.0 1.0\n Ga Ga8 1 0.27 0.0 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n Ni Ni5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.6\nTi 2 3.6 1 161\nGa 1 2.8 2 51 3 -47\nGa 2 2.8 4 101 3 105\nGa 3 2.8 2 51 4 9\nNi 4 2.4 6 48 2 -79\nNi 4 2.5 5 30 1 35\nNi 6 2.5 5 30 3 -35", + "mbid": "mb-log-kvrh-01766", + "atom_sequences": "Ti Ti Ti Ga Ga Ga Ni Ni Ni", + "atom_sequences_plusplus": "Ti Ti Ti Ga Ga Ga Ni Ni Ni 6.81 6.81 3.13 90 90 120", + "crystal_text_llm": "6.8 6.8 3.1\n90 90 120\nTi\n0.00 0.61 0.50\nTi\n0.39 0.39 0.50\nTi\n0.61 0.00 0.50\nGa\n0.00 0.27 0.00\nGa\n0.73 0.73 0.00\nGa\n0.27 0.00 0.00\nNi\n0.00 0.00 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", + "slices": "Ti Ti Ti Ga Ga Ga Ni Ni Ni 0 8 - o o 0 8 - o + 0 4 - o o 0 4 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 5 o + o 0 5 o + + 0 7 o o o 0 7 o o + 0 0 o o + 1 3 o o o 1 3 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 1 1 o o + 2 7 o - o 2 7 o - + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 2 4 o - o 2 4 o - + 2 3 + o o 2 3 + o + 2 2 o o + 2 6 + o o 3 8 - o o 3 6 o o - 3 6 o o o 3 7 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 5 6 o o - 5 6 o o o 5 7 o - o 5 8 o o o " + }, + { + "local_env": "Cmmm\nGa (1a) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (1c) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nZr (2i) [Ga][Zr]1([Ga])([Ga])([Ga])[Ga]2[Ga]3[Zr]42[Ga]1[Ga]4[Ga][Zr][Ga]3\nGa (2j) [Ga]1[Zr]2[Ga][Zr]3[Ga][Zr@]45[Ga][Zr]1[Zr@@]12[Ga]2[Zr@@]34[Ga]1[Ga]52", + "composition": "Ga4Zr2", + "cif_symmetrized": "data_ZrGa2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.02\n_cell_length_b 13.02\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ZrGa2\n_chemical_formula_sum 'Zr4 Ga8'\n_cell_volume 217.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.35 0.0 1.0\n Ga Ga1 4 0.0 0.18 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n Ga Ga3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.16\n_cell_length_c 6.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa2\n_chemical_formula_sum 'Zr2 Ga4'\n_cell_volume 108.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.65 0.0 0.3 1.0\n Zr Zr5 1 0.35 0.0 0.7 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.82 0.5 0.64 1.0\n Ga Ga3 1 0.18 0.5 0.36 1.0\n", + "zmatrix": "Zr\nZr 1 3.3\nGa 1 2.8 2 97\nGa 1 2.9 3 61 2 -124\nGa 2 2.9 1 59 4 -63\nGa 5 2.7 1 60 2 -74", + "mbid": "mb-log-kvrh-01782", + "atom_sequences": "Zr Zr Ga Ga Ga Ga", + "atom_sequences_plusplus": "Zr Zr Ga Ga Ga Ga 4.02 4.16 6.81 90 107 90", + "crystal_text_llm": "4.0 4.2 6.8\n90 107 90\nZr\n0.65 0.00 0.30\nZr\n0.35 0.00 0.70\nGa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.82 0.50 0.64\nGa\n0.18 0.50 0.36", + "slices": "Zr Zr Ga Ga Ga Ga 0 3 o - o 0 3 o o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o o o 1 5 o - o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 o o + 1 2 + o + 1 3 o - + 1 3 o o + 2 4 - - - 2 4 - o - 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 o - o 2 5 o o o 3 4 - o - 3 4 o o - 3 5 o o o 3 5 + o o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "C2/c\nF (4f) FF", + "composition": "F4", + "cif_symmetrized": "data_F2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 6.1\n_cell_length_b 3.66\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural F2\n_chemical_formula_sum F8\n_cell_volume 152.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 8 0.25 0.33 0.41 1.0\n", + "cif_p1": "data_F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.89\n_cell_angle_alpha 84.22\n_cell_angle_beta 84.22\n_cell_angle_gamma 61.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural F2\n_chemical_formula_sum F4\n_cell_volume 76.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.91 0.58 0.09 1.0\n F F1 1 0.42 0.09 0.41 1.0\n F F2 1 0.09 0.42 0.91 1.0\n F F3 1 0.58 0.91 0.59 1.0\n", + "zmatrix": "F\nF 1 3.5\nF 2 3.7 1 119\nF 3 3.5 2 61 1 0", + "mbid": "mb-log-kvrh-01784", + "atom_sequences": "F F F F", + "atom_sequences_plusplus": "F F F F 3.56 3.56 6.89 84 84 61", + "crystal_text_llm": "3.6 3.6 6.9\n84 84 61\nF\n0.91 0.58 0.09\nF\n0.42 0.09 0.41\nF\n0.09 0.42 0.91\nF\n0.58 0.91 0.59", + "slices": "F F F F 0 2 + o - 1 3 o - o " + }, + { + "local_env": "Pnma\nMg (4c) [Hg]1[Mg][Hg@]23[Mg][Hg@]([Mg]1)([Mg]2)[Mg][Hg@@]12[Mg][Hg@@]([Mg]3)([Mg]1)[Mg]2\nMg (4c) [Hg]1[Mg][Hg]2([Mg]1)[Mg][Hg]134[Mg][Hg][Mg][Hg]([Mg]2)([Mg]1)([Mg]3)[Mg]4\nHg (4c) [Mg][Mg][Hg]12([Mg])([Mg][Mg][Mg]1)[Mg][Mg][Mg]2.[Mg]", + "composition": "Hg4Mg8", + "cif_symmetrized": "data_Mg2Hg\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.18\n_cell_length_b 4.69\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Mg2Hg\n_chemical_formula_sum 'Mg8 Hg4'\n_cell_volume 260.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.05 0.75 0.71 1.0\n Mg Mg1 4 0.18 0.75 0.06 1.0\n Hg Hg2 4 0.21 0.75 0.38 1.0\n", + "cif_p1": "data_Mg2Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 6.18\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Hg\n_chemical_formula_sum 'Mg8 Hg4'\n_cell_volume 260.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25 0.95 0.71 1.0\n Mg Mg1 1 0.75 0.05 0.29 1.0\n Mg Mg2 1 0.25 0.45 0.79 1.0\n Mg Mg3 1 0.75 0.55 0.21 1.0\n Mg Mg4 1 0.75 0.18 0.94 1.0\n Mg Mg5 1 0.25 0.82 0.06 1.0\n Mg Mg6 1 0.75 0.68 0.56 1.0\n Mg Mg7 1 0.25 0.32 0.44 1.0\n Hg Hg8 1 0.25 0.79 0.38 1.0\n Hg Hg9 1 0.75 0.21 0.62 1.0\n Hg Hg10 1 0.25 0.29 0.12 1.0\n Hg Hg11 1 0.75 0.71 0.88 1.0\n", + "zmatrix": "Mg\nMg 1 7.1\nMg 1 3.2 2 50\nMg 2 3.2 1 50 3 -180\nMg 3 3.2 1 128 2 87\nMg 4 3.2 2 128 1 -87\nMg 1 3.2 4 28 3 65\nMg 2 3.2 3 28 7 -94\nHg 7 2.9 6 28 8 -67\nHg 8 2.9 5 28 7 67\nHg 8 2.9 4 55 2 -77\nHg 7 2.9 3 55 1 77", + "mbid": "mb-log-kvrh-01795", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg 4.69 6.18 8.97 90 90 90", + "crystal_text_llm": "4.7 6.2 9.0\n90 90 90\nMg\n0.25 0.95 0.71\nMg\n0.75 0.05 0.29\nMg\n0.25 0.45 0.79\nMg\n0.75 0.55 0.21\nMg\n0.75 0.18 0.94\nMg\n0.25 0.82 0.06\nMg\n0.75 0.68 0.56\nMg\n0.25 0.32 0.44\nHg\n0.25 0.79 0.38\nHg\n0.75 0.21 0.62\nHg\n0.25 0.29 0.12\nHg\n0.75 0.71 0.88", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg 0 6 - o o 0 6 o o o 0 11 - o o 0 11 o o o 0 9 - + o 0 9 o + o 0 4 - + o 0 4 o + o 0 8 o o o 0 5 o o + 0 2 o o o 0 2 o + o 0 7 o + o 1 5 o - o 1 5 + - o 1 8 o - o 1 8 + - o 1 10 o o o 1 10 + o o 1 7 o o o 1 7 + o o 1 3 o - o 1 3 o o o 1 6 o - o 1 4 o o - 1 9 o o o 2 9 - o o 2 9 o o o 2 4 - o o 2 4 o o o 2 6 - o o 2 6 o o o 2 11 - o o 2 11 o o o 2 7 o o o 2 10 o o + 2 5 o o + 3 10 o o o 3 10 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o - 3 11 o o - 3 6 o o o 4 5 o - + 4 5 + - + 4 10 o o + 4 10 + o + 4 11 o - o 4 11 o o o 4 9 o o o 5 11 - o - 5 11 o o - 5 10 o o o 5 10 o + o 5 8 o o o 6 7 o o o 6 7 + o o 6 8 o o o 6 8 + o o 6 9 o o o 6 9 o + o 6 11 o o o 7 9 - o o 7 9 o o o 7 10 o o o 7 8 o - o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Nd]1[Tl]2[Nd@@]34[Tl]5[Nd][Tl]6[Nd@]78[Tl]1[Nd@@]12[Tl]4[Nd]26([Tl]3[Nd]5[Tl]82)[Tl]71\nTl (1b) [Nd]12[Tl]3[Nd]451[Nd]1673[Nd@@]32[Tl]2[Nd]89%103[Tl]6[Nd]36%11%10[Nd]%105([Tl]4[Nd]28%10[Tl]13)([Tl]76)[Tl]9%11", + "composition": "NdTl", + "cif_symmetrized": "data_NdTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdTl\n_chemical_formula_sum 'Nd1 Tl1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_NdTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTl\n_chemical_formula_sum 'Nd1 Tl1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Nd\nTl 1 3.4", + "mbid": "mb-log-kvrh-01801", + "atom_sequences": "Nd Tl", + "atom_sequences_plusplus": "Nd Tl 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nNd\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Nd Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P3m1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3", + "composition": "Al5Ca5Si5", + "cif_symmetrized": "data_CaAlSi\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 21.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca5 Al5 Si5'\n_cell_volume 333.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.1 1.0\n Ca Ca1 2 0.0 0.0 0.3 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Al Al3 2 0.33 0.67 0.59 1.0\n Al Al4 2 0.67 0.33 0.19 1.0\n Al Al5 1 0.67 0.33 0.0 1.0\n Si Si6 2 0.33 0.67 0.21 1.0\n Si Si7 2 0.67 0.33 0.39 1.0\n Si Si8 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 21.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca5 Al5 Si5'\n_cell_volume 333.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 1.0 1.0\n Ca Ca1 1 0.0 0.0 0.6 1.0\n Ca Ca2 1 0.0 0.0 0.4 1.0\n Ca Ca3 1 0.0 0.0 0.2 1.0\n Ca Ca4 1 0.0 0.0 0.8 1.0\n Al Al5 1 0.33 0.67 0.89 1.0\n Al Al6 1 0.33 0.67 0.71 1.0\n Al Al7 1 0.67 0.33 0.49 1.0\n Al Al8 1 0.67 0.33 0.3 1.0\n Al Al9 1 0.67 0.33 0.11 1.0\n Si Si10 1 0.67 0.33 0.69 1.0\n Si Si11 1 0.33 0.67 0.51 1.0\n Si Si12 1 0.33 0.67 0.09 1.0\n Si Si13 1 0.67 0.33 0.91 1.0\n Si Si14 1 0.33 0.67 0.3 1.0\n", + "zmatrix": "Ca\nCa 1 8.7\nCa 2 4.4 1 180\nCa 3 4.3 2 180 1 0\nCa 2 4.3 1 0 3 0\nAl 5 3.1 1 52 2 0\nAl 5 3.1 2 52 6 0\nAl 3 3.2 2 50 7 60\nAl 4 3.2 3 49 8 0\nAl 4 3.2 9 81 3 -180\nSi 7 2.5 2 62 5 75\nSi 8 2.5 2 63 3 74\nSi 10 2.5 4 73 9 -116\nSi 6 2.5 1 62 5 -75\nSi 9 2.4 3 68 4 69", + "mbid": "mb-log-kvrh-01807", + "atom_sequences": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si 4.21 4.21 21.78 90 90 120", + "crystal_text_llm": "4.2 4.2 21.8\n90 90 119\nCa\n0.00 0.00 1.00\nCa\n0.00 0.00 0.60\nCa\n0.00 0.00 0.40\nCa\n0.00 0.00 0.20\nCa\n0.00 0.00 0.80\nAl\n0.33 0.67 0.89\nAl\n0.33 0.67 0.71\nAl\n0.67 0.33 0.49\nAl\n0.67 0.33 0.30\nAl\n0.67 0.33 0.11\nSi\n0.67 0.33 0.69\nSi\n0.33 0.67 0.51\nSi\n0.33 0.67 0.09\nSi\n0.67 0.33 0.91\nSi\n0.33 0.67 0.30", + "slices": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si 0 5 - - o 0 5 o - o 0 5 o o o 0 12 - - + 0 12 o - + 0 12 o o + 0 13 - o o 0 13 - - o 0 13 o o o 0 9 - o + 0 9 - - + 0 9 o o + 1 11 - - o 1 11 o - o 1 11 o o o 1 6 - - o 1 6 o - o 1 6 o o o 1 7 - o o 1 7 - - o 1 7 o o o 1 10 - o o 1 10 - - o 1 10 o o o 2 14 - - o 2 14 o - o 2 14 o o o 2 11 - - o 2 11 o - o 2 11 o o o 2 8 - o o 2 8 - - o 2 8 o o o 2 7 - o o 2 7 - - o 2 7 o o o 3 12 - - o 3 12 o - o 3 12 o o o 3 14 - - o 3 14 o - o 3 14 o o o 3 9 - o o 3 9 - - o 3 9 o o o 3 8 - o o 3 8 - - o 3 8 o o o 4 6 - - o 4 6 o - o 4 6 o o o 4 5 - - o 4 5 o - o 4 5 o o o 4 10 - o o 4 10 - - o 4 10 o o o 4 13 - o o 4 13 - - o 4 13 o o o 5 13 - o o 5 13 o o o 5 13 o + o 6 10 - o o 6 10 o o o 6 10 o + o 7 11 o o o 7 11 o - o 7 11 + o o 8 14 o o o 8 14 o - o 8 14 + o o 9 12 o o o 9 12 o - o 9 12 + o o " + }, + { + "local_env": "Pnma\nMg (4c) [N][Mg][N].[N].[N].[N]\nTi (4c) [N][Ti]([N])([N])([N])[N]\nN (4c) [Ti]1[Mg][N@]2([Ti]1)[Mg][Ti]2\nN (4c) [Ti][N]1([Ti])[Mg][Mg][Mg]1", + "composition": "Mg4N8Ti4", + "cif_symmetrized": "data_MgTiN2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.12\n_cell_length_b 4.28\n_cell_length_c 7.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MgTiN2\n_chemical_formula_sum 'Mg4 Ti4 N8'\n_cell_volume 186.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.08 0.75 0.38 1.0\n Ti Ti1 4 0.08 0.75 0.87 1.0\n N N2 4 0.07 0.25 0.89 1.0\n N N3 4 0.1 0.25 0.36 1.0\n", + "cif_p1": "data_MgTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 7.12\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiN2\n_chemical_formula_sum 'Mg4 Ti4 N8'\n_cell_volume 186.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.58 0.88 0.94 1.0\n Mg Mg1 1 0.42 0.12 0.44 1.0\n Mg Mg2 1 0.92 0.38 0.44 1.0\n Mg Mg3 1 0.08 0.62 0.94 1.0\n Ti Ti4 1 0.58 0.37 0.94 1.0\n Ti Ti5 1 0.42 0.63 0.44 1.0\n Ti Ti6 1 0.92 0.87 0.44 1.0\n Ti Ti7 1 0.08 0.13 0.94 1.0\n N N8 1 0.57 0.39 0.44 1.0\n N N9 1 0.43 0.61 0.94 1.0\n N N10 1 0.93 0.89 0.94 1.0\n N N11 1 0.07 0.11 0.44 1.0\n N N12 1 0.6 0.86 0.44 1.0\n N N13 1 0.4 0.14 0.94 1.0\n N N14 1 0.9 0.36 0.94 1.0\n N N15 1 0.1 0.64 0.44 1.0\n", + "zmatrix": "Mg\nMg 1 5.9\nMg 2 3.6 1 51\nMg 1 3.6 2 51 3 180\nTi 2 3.0 3 53 4 -37\nTi 1 3.0 5 52 4 -66\nTi 1 3.0 3 49 6 -103\nTi 2 3.0 4 49 5 103\nN 6 1.9 3 32 2 0\nN 5 1.9 4 32 1 0\nN 1 2.1 7 46 10 113\nN 2 2.1 8 46 9 -113\nN 6 2.0 7 28 1 63\nN 5 2.0 8 28 2 -63\nN 5 2.0 3 46 9 179\nN 6 2.0 4 46 10 -179", + "mbid": "mb-log-kvrh-01812", + "atom_sequences": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N 6.12 7.12 4.28 90 90 90", + "crystal_text_llm": "6.1 7.1 4.3\n90 90 90\nMg\n0.58 0.88 0.94\nMg\n0.42 0.12 0.44\nMg\n0.92 0.38 0.44\nMg\n0.08 0.62 0.94\nTi\n0.58 0.37 0.94\nTi\n0.42 0.63 0.44\nTi\n0.92 0.87 0.44\nTi\n0.08 0.13 0.94\nN\n0.57 0.39 0.44\nN\n0.43 0.61 0.94\nN\n0.93 0.89 0.94\nN\n0.07 0.11 0.44\nN\n0.60 0.86 0.44\nN\n0.40 0.14 0.94\nN\n0.90 0.36 0.94\nN\n0.10 0.64 0.44", + "slices": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o o 0 12 o o + 0 10 o o o 1 11 o o o 1 13 o o - 1 13 o o o 1 12 o - o 1 8 o o o 2 14 o o - 2 14 o o o 2 8 o o o 2 11 + o o 2 15 + o o 3 14 - o o 3 10 - o o 3 9 o o o 3 15 o o o 3 15 o o + 4 13 o o o 4 8 o o o 4 8 o o + 4 9 o o o 4 14 o o o 5 15 o o o 5 9 o o - 5 9 o o o 5 8 o o o 5 12 o o o 6 12 o o o 6 15 + o o 6 10 o o - 6 10 o o o 6 11 + + o 7 11 o o o 7 11 o o + 7 10 - - o 7 14 - o o 7 13 o o o " + }, + { + "local_env": "P-62m\nRh (1a) [Sn]12[Nd@]34[Sn]5[Nd@@]61[Sn]1[Rh]7825[Sn]3[Nd@@]1([Sn]47)[Sn]68\nRh (2d) [Nd]1234[Nd@]56[Sn@@]71[Nd]185[Nd]594[Nd]4%103[Sn@@]32[Nd]2614[Rh]75%103[Sn@]892\nNd (3f) [Sn]1[Rh]2[Sn][Rh]345[Nd]672([Rh]1[Sn]3)[Rh]([Sn]7[Rh]6[Sn]4)[Sn]5\nSn (3g) [Nd]1234[Nd]567[Sn]81[Rh]193[Nd]3%10%11[Nd]%12%132[Rh]245[Nd]46%12[Rh]53%13[Sn]92[Rh]278[Sn]1%10[Nd]%11452", + "composition": "Nd3Rh3Sn3", + "cif_symmetrized": "data_NdSnRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NdSnRh\n_chemical_formula_sum 'Nd3 Sn3 Rh3'\n_cell_volume 203.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.25 0.5 1.0\n Rh Rh2 2 0.33 0.67 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NdSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSnRh\n_chemical_formula_sum 'Nd3 Sn3 Rh3'\n_cell_volume 203.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.59 0.0 1.0\n Nd Nd1 1 0.41 0.41 0.0 1.0\n Nd Nd2 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n Rh Rh7 1 0.67 0.33 0.5 1.0\n Rh Rh8 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.9\nNd 2 3.9 1 153\nSn 2 3.3 3 100 1 140\nSn 1 3.3 2 56 4 -89\nSn 5 3.2 3 24 2 -159\nRh 5 2.8 6 55 2 70\nRh 4 2.9 6 30 3 -40\nRh 5 2.9 4 30 2 -112", + "mbid": "mb-log-kvrh-01817", + "atom_sequences": "Nd Nd Nd Sn Sn Sn Rh Rh Rh", + "atom_sequences_plusplus": "Nd Nd Nd Sn Sn Sn Rh Rh Rh 7.5 7.5 4.19 90 90 120", + "crystal_text_llm": "7.5 7.5 4.2\n90 90 120\nNd\n0.00 0.59 0.00\nNd\n0.41 0.41 0.00\nNd\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nRh\n0.00 0.00 0.00\nRh\n0.67 0.33 0.50\nRh\n0.33 0.67 0.50", + "slices": "Nd Nd Nd Sn Sn Sn Rh Rh Rh 0 7 - o - 0 7 - o o 0 3 - o - 0 3 - o o 0 6 o + o 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 8 o o - 0 8 o o o 1 4 o o - 1 4 o o o 1 6 o o o 1 8 o o - 1 8 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 7 o o - 2 7 o o o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 + o - 2 4 + o o 2 6 + o o 3 8 o o o 3 7 o o o 3 6 + + o 3 6 + + + 3 5 + + o 3 4 + + o 4 7 - o o 4 6 o o o 4 6 o o + 4 5 o o o 4 8 o o o 5 6 o o o 5 6 o o + 5 8 o - o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nEr (1a) [Si]12[Rh@@]34[Rh@]51[Rh@@]16[Rh@@]73[Si@]34[Er]489%10[Si@]%112[Rh@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Er][Si]56([Er]2)[Rh]2784[Si]41([Er][Si]8([Rh]32)([Er]4)[Rh]6)[Rh]57\nSi (2e) [Er]1[Si]234[Si]5671[Rh@]18[Er@@]93[Er]3%104[Er@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "ErRh2Si2", + "cif_symmetrized": "data_Er(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(SiRh)2\n_chemical_formula_sum 'Er2 Si4 Rh4'\n_cell_volume 163.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Er(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.74\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(SiRh)2\n_chemical_formula_sum 'Er1 Si2 Rh2'\n_cell_volume 81.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Er\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-01820", + "atom_sequences": "Er Si Si Rh Rh", + "atom_sequences_plusplus": "Er Si Si Rh Rh 4.06 4.06 5.74 110 110 90", + "crystal_text_llm": "4.1 4.1 5.7\n110 110 89\nEr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Er Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][V]1([Se])[V]2([V]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Se2V", + "cif_symmetrized": "data_VSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural VSe2\n_chemical_formula_sum 'V1 Se2'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_VSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSe2\n_chemical_formula_sum 'V1 Se2'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.67 0.33 0.77 1.0\n Se Se2 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "V\nSe 1 5.8\nSe 1 2.5 2 44", + "mbid": "mb-log-kvrh-01821", + "atom_sequences": "V Se Se", + "atom_sequences_plusplus": "V Se Se 3.35 3.35 7.0 90 90 120", + "crystal_text_llm": "3.4 3.4 7.0\n90 90 119\nV\n0.00 0.00 0.00\nSe\n0.67 0.33 0.77\nSe\n0.33 0.67 0.23", + "slices": "V Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "Immm\nV (1b) B1=BB2[V@@]3(B1B=B2)B1B=BB3B=B1\nV (2i) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nB (2i) [V]12345[B@@]67[B@]82[V@@]23[V]391[V@@]14[V]4568[V]591[B@]73[V@]245\nB (2j) [V]12345[V]678[B@]94[B@]43[B@]56[V@]37[V@@]52[V@@]21[V]893[B@]452", + "composition": "B4V3", + "cif_symmetrized": "data_V3B4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 13.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural V3B4\n_chemical_formula_sum 'V6 B8'\n_cell_volume 119.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.19 1.0\n V V1 2 0.0 0.5 0.5 1.0\n B B2 4 0.0 0.0 0.36 1.0\n B B3 4 0.0 0.5 0.07 1.0\n", + "cif_p1": "data_V3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 6.95\n_cell_angle_alpha 102.65\n_cell_angle_beta 102.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3B4\n_chemical_formula_sum 'V3 B4'\n_cell_volume 59.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.0 0.0 1.0\n V V1 1 0.19 0.19 0.37 1.0\n V V2 1 0.81 0.81 0.63 1.0\n B B3 1 0.64 0.64 0.27 1.0\n B B4 1 0.36 0.36 0.73 1.0\n B B5 1 0.07 0.57 0.13 1.0\n B B6 1 0.93 0.43 0.87 1.0\n", + "zmatrix": "V\nV 1 2.9\nV 2 2.7 1 104\nB 2 2.2 3 55 1 -22\nB 3 2.2 2 55 4 -180\nB 4 1.8 2 66 1 69\nB 5 1.8 3 66 2 139", + "mbid": "mb-log-kvrh-01825", + "atom_sequences": "V V V B B B B", + "atom_sequences_plusplus": "V V V B B B B 2.98 3.04 6.95 102 102 90", + "crystal_text_llm": "3.0 3.0 6.9\n102 102 89\nV\n0.50 0.00 0.00\nV\n0.19 0.19 0.37\nV\n0.81 0.81 0.63\nB\n0.64 0.64 0.27\nB\n0.36 0.36 0.73\nB\n0.07 0.57 0.13\nB\n0.93 0.43 0.87", + "slices": "V V V B B B B 0 4 o - - 0 4 o o - 0 6 - - - 0 6 - o - 0 6 o - - 0 6 o o - 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 3 o - o 0 3 o o o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 2 4 o + o 2 4 + o o 2 4 + + o 2 6 o o o 2 6 o + o 3 5 o o o 3 5 + o o 4 6 - o o 4 6 o o o 5 6 - o - " + }, + { + "local_env": "Imm2\nIr (1a) [Li][Ir]1[Ir@]23[Ir][Ir@]42[Ir]23([Ir]31([Li])[Ir][Ir]23([Ir]4)[Li])[Li]\nLi (1b) [Li][Ir]123[Ir]4[Ir]1[Ir@@]14[Ir]4[Ir@]5([Ir]3[Ir]2[Ir@]5([Ir]14)[Li])[Li]\nIr (2d) [Li][Ir@]12[Ir@]3([Li])[Ir@@]45[Ir@]63[Ir@]32[Ir@]21[Ir]1[Ir]5[Ir]1[Ir]4632[Li]", + "composition": "Ir3Li", + "cif_symmetrized": "data_LiIr3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 2.7\n_cell_length_b 8.79\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural LiIr3\n_chemical_formula_sum 'Li2 Ir6'\n_cell_volume 111.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.98 1.0\n Ir Ir1 4 0.0 0.26 0.31 1.0\n Ir Ir2 2 0.0 0.0 1.0 1.0\n", + "cif_p1": "data_LiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.7\n_cell_length_b 4.7\n_cell_length_c 5.16\n_cell_angle_alpha 117.07\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIr3\n_chemical_formula_sum 'Li1 Ir3'\n_cell_volume 55.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.02 0.0 1.0\n Ir Ir1 1 0.24 0.93 0.48 1.0\n Ir Ir2 1 0.76 0.45 0.52 1.0\n Ir Ir3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Li\nIr 1 4.7\nIr 2 2.7 1 32\nIr 3 2.7 2 95 1 -160", + "mbid": "mb-log-kvrh-01829", + "atom_sequences": "Li Ir Ir Ir", + "atom_sequences_plusplus": "Li Ir Ir Ir 2.7 4.7 5.16 117 105 90", + "crystal_text_llm": "2.7 4.7 5.2\n117 105 89\nLi\n1.00 0.02 0.00\nIr\n0.24 0.93 0.48\nIr\n0.76 0.45 0.52\nIr\n0.50 0.50 1.00", + "slices": "Li Ir Ir Ir 0 2 o - - 0 2 o o o 0 2 + o o 0 1 o - - 0 1 + - - 0 1 + - o 0 3 o - - 0 3 o o - 0 3 + - - 0 3 + o - 0 0 + o o 1 3 - o - 1 3 o o - 1 3 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 1 + o o 2 3 o o - 2 3 o o o 2 3 + o o 2 2 + o o 3 3 + o o " + }, + { + "local_env": "C2/m\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]", + "composition": "Ga6Te6", + "cif_symmetrized": "data_GaTe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 18.23\n_cell_length_b 4.15\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga12 Te12'\n_cell_volume 785.15\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.06 0.5 0.08 1.0\n Ga Ga1 4 0.14 0.0 0.42 1.0\n Ga Ga2 4 0.24 0.0 0.3 1.0\n Te Te3 4 0.04 0.5 0.32 1.0\n Te Te4 4 0.15 0.0 0.05 1.0\n Te Te5 4 0.16 0.0 0.67 1.0\n", + "cif_p1": "data_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 9.35\n_cell_length_c 10.82\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 392.58\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.14 0.28 0.42 1.0\n Ga Ga1 1 0.86 0.72 0.58 1.0\n Ga Ga2 1 0.24 0.48 0.3 1.0\n Ga Ga3 1 0.76 0.52 0.7 1.0\n Ga Ga4 1 0.56 0.13 0.08 1.0\n Ga Ga5 1 0.44 0.87 0.92 1.0\n Te Te6 1 0.15 0.31 0.05 1.0\n Te Te7 1 0.85 0.69 0.95 1.0\n Te Te8 1 0.16 0.33 0.67 1.0\n Te Te9 1 0.84 0.67 0.33 1.0\n Te Te10 1 0.54 0.09 0.32 1.0\n Te Te11 1 0.46 0.91 0.68 1.0\n", + "zmatrix": "Ga\nGa 1 4.5\nGa 1 2.5 2 59\nGa 2 2.5 1 59 3 180\nGa 3 4.0 1 74 2 114\nGa 4 4.0 2 74 1 -114\nTe 3 2.7 5 43 1 -129\nTe 4 2.7 6 43 2 129\nTe 1 2.7 4 45 8 -35\nTe 2 2.7 3 45 7 35\nTe 1 2.7 5 42 3 -150\nTe 2 2.7 6 42 4 150", + "mbid": "mb-log-kvrh-01839", + "atom_sequences": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te", + "atom_sequences_plusplus": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te 4.15 9.35 10.82 106 90 102", + "crystal_text_llm": "4.2 9.3 10.8\n106 90 102\nGa\n0.14 0.28 0.42\nGa\n0.86 0.72 0.58\nGa\n0.24 0.48 0.30\nGa\n0.76 0.52 0.70\nGa\n0.56 0.13 0.08\nGa\n0.44 0.87 0.92\nTe\n0.15 0.31 0.05\nTe\n0.85 0.69 0.95\nTe\n0.16 0.33 0.67\nTe\n0.84 0.67 0.33\nTe\n0.54 0.09 0.32\nTe\n0.46 0.91 0.68", + "slices": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te 0 10 - o o 0 10 o o o 0 2 o o o 0 8 o o o 1 9 o o o 1 11 o o o 1 11 + o o 1 3 o o o 2 9 - o o 2 9 o o o 2 6 o o o 3 8 o o o 3 8 + o o 3 7 o o o 4 5 o - - 4 10 o o o 4 6 o o o 4 6 + o o 5 7 - o o 5 7 o o o 5 11 o o o " + }, + { + "local_env": "Cmcm\nAl (2b) [Al]1[Ce]2345[Al][Ce]6781[Al]14[Ce]45([Al]2)([Al]3)[Al][Ce]81([Al]6)([Al]7)[Al]4\nAl (2c) [Al][Ce]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nCe (2c) [Al][Ce]123([Al])[Al][Ni]4([Al]1)[Al]1[Ni]([Al]2)([Al]3)[Al]41.[Al].[Al].[Al].[Al].[Al]\nNi (2c) [Al][Ni]1234[Al]5[Al][Ce]675[Al]3[Ce]37([Al]1[Al]23)[Al]46\nAl (4f) [Al][Ni@]12[Al][Ni]3[Al]452([Al]1[Ni@]4([Al]3)[Al])[Ce][Al][Ce]5", + "composition": "Al8Ce2Ni2", + "cif_symmetrized": "data_CeAl4Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.12\n_cell_length_b 15.6\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CeAl4Ni\n_chemical_formula_sum 'Ce4 Al16 Ni4'\n_cell_volume 423.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.11 0.25 1.0\n Al Al1 8 0.0 0.31 0.05 1.0\n Al Al2 4 0.0 0.08 0.75 1.0\n Al Al3 4 0.0 0.5 0.0 1.0\n Ni Ni4 4 0.0 0.23 0.75 1.0\n", + "cif_p1": "data_CeAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 6.59\n_cell_length_c 8.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl4Ni\n_chemical_formula_sum 'Ce2 Al8 Ni2'\n_cell_volume 211.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.11 0.75 0.23 1.0\n Ce Ce11 1 0.89 0.25 0.77 1.0\n Al Al0 1 0.5 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.08 0.25 0.15 1.0\n Al Al3 1 0.92 0.75 0.85 1.0\n Al Al4 1 0.69 0.05 0.38 1.0\n Al Al5 1 0.31 0.95 0.62 1.0\n Al Al6 1 0.31 0.55 0.62 1.0\n Al Al7 1 0.69 0.45 0.38 1.0\n Ni Ni8 1 0.77 0.75 0.55 1.0\n Ni Ni9 1 0.23 0.25 0.45 1.0\n", + "zmatrix": "Ce\nCe 1 5.7\nAl 1 5.6 2 66\nAl 1 3.2 3 30 2 120\nAl 3 2.9 4 55 1 11\nAl 2 3.3 1 64 5 180\nAl 3 3.0 5 61 2 8\nAl 6 3.0 1 36 2 -141\nAl 8 2.6 6 64 2 8\nAl 7 2.6 9 40 4 32\nNi 6 2.3 10 29 9 -98\nNi 5 2.3 9 29 7 46", + "mbid": "mb-log-kvrh-01843", + "atom_sequences": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni 4.12 6.59 8.07 90 104 90", + "crystal_text_llm": "4.1 6.6 8.1\n90 104 90\nCe\n0.11 0.75 0.23\nCe\n0.89 0.25 0.77\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.08 0.25 0.15\nAl\n0.92 0.75 0.85\nAl\n0.69 0.05 0.38\nAl\n0.31 0.95 0.62\nAl\n0.31 0.55 0.62\nAl\n0.69 0.45 0.38\nNi\n0.77 0.75 0.55\nNi\n0.23 0.25 0.45", + "slices": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni 0 4 o o o 0 4 o + o 0 3 - o o 0 3 o o o 0 9 - o o 0 9 o o o 0 2 - + o 0 2 o + o 0 5 - o - 0 6 - + o 0 6 o + o 0 10 - o o 0 10 o o o 0 11 o o o 0 11 o + o 0 8 o o o 0 7 o o o 1 6 o o o 1 10 o - o 1 10 o o o 1 7 o - o 1 7 + - o 1 2 o o + 1 2 + o + 1 11 o o o 1 11 + o o 1 9 o o o 1 8 o o o 1 8 + o o 1 3 o o + 1 3 + o + 1 5 o - o 1 5 o o o 1 4 + o + 2 7 o - - 2 5 - - - 2 5 o - - 2 4 o o o 2 4 + o o 2 3 o - o 2 3 o o o 2 6 o o o 3 4 o o o 3 4 + o o 3 8 o o - 3 5 - o - 3 5 o o - 3 9 o o o 4 6 - o o 4 6 o o o 4 9 - o o 4 9 o o o 4 11 o o o 5 8 o o o 5 8 + o o 5 10 o o o 5 7 o o o 5 7 + o o 6 7 o - o 6 7 + - o 6 11 o o o 6 11 + o o 6 10 o - o 6 9 o o o 7 10 - o o 7 10 o o o 7 11 o + o 7 8 o o o 8 11 o o o 8 9 - o o 8 9 o o o 8 10 - o o 8 10 o o o 9 11 o o o 9 11 + o o 9 10 o o o " + }, + { + "local_env": "P-43m\nNb (1a) [Cu]1[S@]23[Cu][S@]45[Nb]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Nb]2[Cu]341(S2)S[Nb]4S3\nS (4e) [Cu]1[Nb]23S1([Cu]2)[Cu]3", + "composition": "Cu3NbS4", + "cif_symmetrized": "data_NbCu3S4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 169.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n S S2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_NbCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 169.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "Nb\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.6 4 65 1 161\nS 5 4.0 2 49 4 -98\nS 5 4.0 6 60 2 60\nS 1 2.3 2 55 4 -45", + "mbid": "mb-log-kvrh-01856", + "atom_sequences": "Nb Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Nb Cu Cu Cu S S S S 5.53 5.53 5.53 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nNb\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", + "slices": "Nb Cu Cu Cu S S S S 0 4 - - o 0 5 - o - 0 3 - o o 0 3 o o o 0 6 o - - 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 7 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 2 5 - o - 2 4 - o o 2 7 o o o 2 6 o o - 3 6 o - - 3 7 o o o 3 4 o - o 3 5 o o - " + }, + { + "local_env": "I4/mmm\nPd (1a) Br[Pd](I)(I)(Br)(Br)Br\nCs (2d) Br[Cs].Br[Cs].Br[Cs].[Br].[Br].[Br].[Br].[Br].[I].[I].[I].[I]\nI (2e) II.[Br].[Br].[Br].[Br].[Pd]\nBr (4h) Br[Pd]", + "composition": "Br4Cs2I2Pd", + "cif_symmetrized": "data_Cs2Pd(IBr2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.7\n_cell_length_b 8.7\n_cell_length_c 9.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2Pd(IBr2)2\n_chemical_formula_sum 'Cs4 Pd2 I4 Br8'\n_cell_volume 691.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.5 0.25 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n I I2 4 0.0 0.0 0.34 1.0\n Br Br3 8 0.2 0.2 0.0 1.0\n", + "cif_p1": "data_Cs2Pd(IBr2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 7.66\n_cell_angle_alpha 106.83\n_cell_angle_beta 110.81\n_cell_angle_gamma 110.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Pd(IBr2)2\n_chemical_formula_sum 'Cs2 Pd1 I2 Br4'\n_cell_volume 345.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.75 0.25 1.0\n Cs Cs2 1 0.5 0.25 0.75 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n I I7 1 0.0 0.34 0.34 1.0\n I I8 1 0.0 0.66 0.66 1.0\n Br Br3 1 0.4 0.2 0.2 1.0\n Br Br4 1 0.0 0.2 0.8 1.0\n Br Br5 1 0.0 0.8 0.2 1.0\n Br Br6 1 0.6 0.8 0.8 1.0\n", + "zmatrix": "Cs\nCs 1 6.2\nPd 1 4.9 2 51\nI 3 3.1 1 62 2 65\nI 4 2.9 1 101 2 101\nBr 3 2.5 1 51 2 -50\nBr 2 3.9 5 43 4 -103\nBr 1 3.9 4 56 5 -54\nBr 2 3.9 1 37 5 -54", + "mbid": "mb-log-kvrh-01859", + "atom_sequences": "Cs Cs Pd I I Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Pd I I Br Br Br Br 7.66 7.66 7.66 106 110 110", + "crystal_text_llm": "7.7 7.7 7.7\n106 110 110\nCs\n0.50 0.75 0.25\nCs\n0.50 0.25 0.75\nPd\n0.00 0.00 0.00\nI\n0.00 0.34 0.34\nI\n0.00 0.66 0.66\nBr\n0.40 0.20 0.20\nBr\n0.00 0.20 0.80\nBr\n0.00 0.80 0.20\nBr\n0.60 0.80 0.80", + "slices": "Cs Cs Pd I I Br Br Br Br 0 6 o o - 0 6 + + o 0 4 o o - 0 4 + o o 0 3 o o o 0 3 + + o 0 5 o + o 0 5 o o o 0 1 o + o 0 1 o o - 0 7 o o o 0 7 + o o 0 8 o o - 0 8 o o o 1 5 o o o 1 5 o o + 1 7 o - o 1 7 + o + 1 6 o o o 1 6 + o o 1 4 o - o 1 4 + o o 1 8 o o o 1 8 o - o 1 3 o o o 1 3 + o + 2 8 - - - 2 6 o o - 2 7 o - o 2 5 o o o 2 3 o o o 2 4 o - - 3 4 o o o " + }, + { + "local_env": "P6/mmm\nSc (1a) [Sn][Sc]123([Sn])[Sn]4[Sn]3[Sn][Sn]2[Sn]1[Sn]4\nSn (2c) [Sn]123[Mn]4567[Mn]89%103[Mn]3%114[Sc]4%12%137[Mn]7%14%151[Mn]1%16%172[Sc]68%14([Sn]547)[Sn]9%16[Sc]2%103%17[Mn]%12%151[Sn]%11%132\nSn (2d) [Sn]1[Mn]2345[Sn]6[Mn]7895[Mn]5%103[Sn]2[Sn]2[Mn]3%11%121[Sn@@]47[Mn]1%12([Sn]63)([Mn]2%11([Sn]5)[Sn]1[Sn]8%10)[Sn]9\nSn (2e) [Mn]1234[Sn@]56[Sn@]71[Mn]1892[Sc]2%10%114[Mn]4%1235[Sn@@]36[Mn]56%10%12[Sn@]84[Mn]4892[Sn@@]71[Sn@]18[Mn]%1154[Sn@@]361.[Sn]\nMn (6i) [Sn]1[Mn]234[Mn]56789%10[Mn]%11%121[Sn]18[Sn]36[Mn]347[Sn]25[Sn]9%11[Mn]%10%121[Sn]3", + "composition": "Mn6ScSn6", + "cif_symmetrized": "data_Sc(MnSn)6\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural Sc(MnSn)6\n_chemical_formula_sum 'Sc1 Mn6 Sn6'\n_cell_volume 227.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 6 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.33 1.0\n Sn Sn3 2 0.33 0.67 0.0 1.0\n Sn Sn4 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_Sc(MnSn)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(MnSn)6\n_chemical_formula_sum 'Sc1 Mn6 Sn6'\n_cell_volume 227.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.75 1.0\n Mn Mn2 1 0.5 0.5 0.75 1.0\n Mn Mn3 1 0.0 0.5 0.75 1.0\n Mn Mn4 1 0.5 0.0 0.25 1.0\n Mn Mn5 1 0.5 0.5 0.25 1.0\n Mn Mn6 1 0.0 0.5 0.25 1.0\n Sn Sn7 1 0.0 0.0 0.67 1.0\n Sn Sn8 1 0.0 0.0 0.33 1.0\n Sn Sn9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.67 0.33 0.5 1.0\n Sn Sn11 1 0.33 0.67 0.0 1.0\n Sn Sn12 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Sc\nMn 1 7.3\nMn 2 2.7 1 79\nMn 3 2.7 2 120 1 71\nMn 1 3.5 2 29 3 118\nMn 5 2.7 1 67 3 -42\nMn 6 2.7 1 67 4 -42\nSn 3 2.8 4 61 2 17\nSn 6 2.8 7 61 5 -17\nSn 4 2.7 7 35 3 30\nSn 2 2.7 5 35 3 -30\nSn 7 2.7 6 60 1 -66\nSn 5 2.7 6 60 1 66", + "mbid": "mb-log-kvrh-01869", + "atom_sequences": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn 5.41 5.41 8.96 90 90 120", + "crystal_text_llm": "5.4 5.4 9.0\n90 90 120\nSc\n0.00 0.00 0.00\nMn\n0.50 0.00 0.75\nMn\n0.50 0.50 0.75\nMn\n0.00 0.50 0.75\nMn\n0.50 0.00 0.25\nMn\n0.50 0.50 0.25\nMn\n0.00 0.50 0.25\nSn\n0.00 0.00 0.67\nSn\n0.00 0.00 0.33\nSn\n0.33 0.67 0.50\nSn\n0.67 0.33 0.50\nSn\n0.33 0.67 0.00\nSn\n0.67 0.33 0.00", + "slices": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn 0 2 - - - 0 2 o o - 0 11 - - o 0 11 o - o 0 11 o o o 0 5 - - o 0 5 o o o 0 3 o o - 0 3 o - - 0 1 - o - 0 1 o o - 0 6 o o o 0 6 o - o 0 12 - o o 0 12 - - o 0 12 o o o 0 4 - o o 0 4 o o o 0 7 o o - 0 8 o o o 1 3 o - o 1 3 + o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 9 o - o 1 11 o - + 1 10 o o o 1 12 o o + 2 7 o o o 2 7 + + o 2 9 o o o 2 11 o o + 2 3 o o o 2 3 + o o 2 10 o o o 2 12 o o + 3 10 - o o 3 12 - o + 3 7 o + o 3 7 o o o 3 9 o o o 3 11 o o + 4 6 o - o 4 6 + o o 4 8 o o o 4 8 + o o 4 5 o o o 4 5 o - o 4 11 o - o 4 9 o - o 4 12 o o o 4 10 o o o 5 8 o o o 5 8 + + o 5 11 o o o 5 9 o o o 5 6 o o o 5 6 + o o 5 12 o o o 5 10 o o o 6 12 - o o 6 10 - o o 6 8 o + o 6 8 o o o 6 11 o o o 6 9 o o o 7 8 o o o 9 10 - o o 9 10 o o o 9 10 o + o 11 12 - o o 11 12 o o o 11 12 o + o " + }, + { + "local_env": "I422\nSr (1a) [Te][Sr][Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2c) [Te][Al]([Te])([Te])[Te]\nTe (4j) [Al][Te][Al].[Sr].[Sr]", + "composition": "Al2SrTe4", + "cif_symmetrized": "data_Sr(AlTe2)2\n_symmetry_space_group_name_H-M I422\n_cell_length_a 8.43\n_cell_length_b 8.43\n_cell_length_c 6.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 97\n_chemical_formula_structural Sr(AlTe2)2\n_chemical_formula_sum 'Sr2 Al4 Te8'\n_cell_volume 478.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.5 0.0 1.0\n Te Te2 8 0.17 0.33 0.75 1.0\n", + "cif_p1": "data_Sr(AlTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 76.02\n_cell_angle_beta 60.56\n_cell_angle_gamma 60.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlTe2)2\n_chemical_formula_sum 'Sr1 Al2 Te4'\n_cell_volume 239.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.75 1.0 0.0 1.0\n Al Al0 1 0.25 0.5 0.5 1.0\n Al Al1 1 0.75 0.5 0.5 1.0\n Te Te3 1 0.17 0.5 0.16 1.0\n Te Te4 1 0.33 0.84 0.5 1.0\n Te Te5 1 0.67 0.16 0.5 1.0\n Te Te6 1 0.83 0.5 0.84 1.0\n", + "zmatrix": "Sr\nAl 1 5.4\nAl 2 3.4 1 51\nTe 2 2.7 3 129 1 45\nTe 2 2.7 3 51 1 -45\nTe 3 2.7 2 51 5 180\nTe 3 2.7 6 114 5 122", + "mbid": "mb-log-kvrh-01875", + "atom_sequences": "Sr Al Al Te Te Te Te", + "atom_sequences_plusplus": "Sr Al Al Te Te Te Te 6.73 6.85 6.85 76 60 60", + "crystal_text_llm": "6.7 6.8 6.8\n76 60 60\nSr\n0.75 1.00 0.00\nAl\n0.25 0.50 0.50\nAl\n0.75 0.50 0.50\nTe\n0.17 0.50 0.16\nTe\n0.33 0.84 0.50\nTe\n0.67 0.16 0.50\nTe\n0.83 0.50 0.84", + "slices": "Sr Al Al Te Te Te Te 0 6 o o - 0 6 o + - 0 4 o o o 0 4 + o - 0 2 o o o 0 2 o + - 0 3 o + o 0 3 + o o 0 5 o + - 0 5 o + o 0 1 o + o 0 1 + o - 1 3 o o o 1 6 - o o 1 5 o o o 1 4 o o o 2 5 o o o 2 4 o o o 2 3 + o o 2 6 o o o " + }, + { + "local_env": "C2/c\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nV (4f) [O][V]([O])([O])[O]\nO (4f) [V]O[Mn]\nO (4f) [V]O[Mn].[Mn]\nO (4f) [V]O[V]", + "composition": "Mn2O12V4", + "cif_symmetrized": "data_MnV2O6\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.31\n_cell_length_b 9.31\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn4 V8 O24'\n_cell_volume 530.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.09 0.25 1.0\n V V1 8 0.2 0.41 0.24 1.0\n O O2 8 0.12 0.08 0.64 1.0\n O O3 8 0.14 0.5 0.94 1.0\n O O4 8 0.15 0.24 0.21 1.0\n", + "cif_p1": "data_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 6.94\n_cell_length_c 5.94\n_cell_angle_alpha 74.41\n_cell_angle_beta 105.59\n_cell_angle_gamma 95.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 265.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.09 0.09 0.75 1.0\n Mn Mn1 1 0.91 0.91 0.25 1.0\n V V2 1 0.21 0.61 0.76 1.0\n V V3 1 0.39 0.79 0.26 1.0\n V V4 1 0.61 0.21 0.74 1.0\n V V5 1 0.79 0.39 0.24 1.0\n O O6 1 0.04 0.8 0.64 1.0\n O O7 1 0.09 0.38 0.79 1.0\n O O8 1 0.2 0.96 0.14 1.0\n O O9 1 0.36 0.64 0.56 1.0\n O O10 1 0.38 0.09 0.71 1.0\n O O11 1 0.36 0.64 0.06 1.0\n O O12 1 0.64 0.36 0.94 1.0\n O O13 1 0.62 0.91 0.29 1.0\n O O14 1 0.64 0.36 0.44 1.0\n O O15 1 0.8 0.04 0.86 1.0\n O O16 1 0.91 0.62 0.21 1.0\n O O17 1 0.96 0.2 0.36 1.0\n", + "zmatrix": "Mn\nMn 1 8.2\nV 1 3.7 2 47\nV 3 3.4 2 28 1 -81\nV 1 3.7 3 70 4 55\nV 5 3.4 2 41 4 106\nO 3 1.7 4 87 1 -125\nO 3 1.7 1 19 7 49\nO 4 1.7 7 63 3 174\nO 3 1.8 4 19 7 -175\nO 5 1.7 1 19 8 -166\nO 4 1.8 9 106 10 119\nO 5 1.8 11 109 10 57\nO 4 1.7 2 19 9 -49\nO 6 1.8 5 19 11 66\nO 5 1.7 11 111 13 117\nO 6 1.7 2 19 15 -160\nO 6 1.7 17 111 15 -117", + "mbid": "mb-log-kvrh-01878", + "atom_sequences": "Mn Mn V V V V O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn V V V V O O O O O O O O O O O O 6.94 6.94 5.94 74 105 95", + "crystal_text_llm": "6.9 6.9 5.9\n74 105 95\nMn\n0.09 0.09 0.75\nMn\n0.91 0.91 0.25\nV\n0.21 0.61 0.76\nV\n0.39 0.79 0.26\nV\n0.61 0.21 0.74\nV\n0.79 0.39 0.24\nO\n0.04 0.80 0.64\nO\n0.09 0.38 0.79\nO\n0.20 0.96 0.14\nO\n0.36 0.64 0.56\nO\n0.38 0.09 0.71\nO\n0.36 0.64 0.06\nO\n0.64 0.36 0.94\nO\n0.62 0.91 0.29\nO\n0.64 0.36 0.44\nO\n0.80 0.04 0.86\nO\n0.91 0.62 0.21\nO\n0.96 0.20 0.36", + "slices": "Mn Mn V V V V O O O O O O O O O O O O 0 6 o - o 0 15 - o o 0 17 - o o 0 7 o o o 0 8 o - + 0 10 o o o 1 13 o o o 1 15 o + - 1 16 o o o 1 6 + o o 1 8 + o o 1 17 o + o 2 7 o o o 2 6 o o o 2 9 o o o 2 11 o o + 3 11 o o o 3 9 o o o 3 8 o o o 3 13 o o o 4 10 o o o 4 15 o o o 4 14 o o o 4 12 o o o 5 12 o o - 5 14 o o o 5 17 o o o 5 16 o o o " + }, + { + "local_env": "Cc\nP (2a) [O]P(=O)([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]", + "composition": "Co2O8P2", + "cif_symmetrized": "data_CoPO4\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 8.65\n_cell_length_b 5.34\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co4 P4 O16'\n_cell_volume 388.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.5 0.2 0.25 1.0\n P P1 4 0.38 0.3 0.87 1.0\n O O2 4 0.2 0.24 0.88 1.0\n O O3 4 0.37 0.42 0.31 1.0\n O O4 4 0.43 0.13 0.76 1.0\n O O5 4 0.5 0.27 0.04 1.0\n", + "cif_p1": "data_CoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 8.77\n_cell_length_c 5.08\n_cell_angle_alpha 76.14\n_cell_angle_beta 63.36\n_cell_angle_gamma 76.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co2 P2 O8'\n_cell_volume 194.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2 0.25 0.3 1.0\n Co Co1 1 0.8 0.75 0.7 1.0\n P P2 1 0.18 0.63 0.07 1.0\n P P3 1 0.57 0.13 0.68 1.0\n O O4 1 0.06 0.74 0.3 1.0\n O O5 1 0.27 0.46 0.22 1.0\n O O6 1 0.29 0.19 0.94 1.0\n O O7 1 0.47 0.12 0.44 1.0\n O O8 1 0.44 0.69 0.79 1.0\n O O9 1 0.8 0.24 0.56 1.0\n O O10 1 0.94 0.62 0.97 1.0\n O O11 1 0.72 0.96 0.77 1.0\n", + "zmatrix": "Co\nCo 1 7.0\nP 1 3.2 2 55\nP 1 3.1 3 112 2 -6\nO 3 1.6 1 120 2 -51\nO 3 1.5 1 22 5 62\nO 4 1.5 1 87 6 84\nO 4 1.6 1 26 7 140\nO 2 1.9 5 36 6 -78\nO 4 1.6 7 109 8 122\nO 2 1.9 9 103 10 -65\nO 2 1.9 9 109 11 -116", + "mbid": "mb-log-kvrh-01879", + "atom_sequences": "Co Co P P O O O O O O O O", + "atom_sequences_plusplus": "Co Co P P O O O O O O O O 5.08 8.77 5.08 76 63 76", + "crystal_text_llm": "5.1 8.8 5.1\n76 63 76\nCo\n0.20 0.25 0.30\nCo\n0.80 0.75 0.70\nP\n0.18 0.63 0.07\nP\n0.57 0.13 0.68\nO\n0.06 0.74 0.30\nO\n0.27 0.46 0.22\nO\n0.29 0.19 0.94\nO\n0.47 0.12 0.44\nO\n0.44 0.69 0.79\nO\n0.80 0.24 0.56\nO\n0.94 0.62 0.97\nO\n0.72 0.96 0.77", + "slices": "Co Co P P O O O O O O O O 0 9 - o o 0 6 o o - 0 7 o o o 0 5 o o o 1 8 o o o 1 11 o o o 1 4 + o o 1 10 o o o 2 10 - o - 2 4 o o o 2 5 o o o 2 8 o o - 3 7 o o o 3 6 o o o 3 11 o - o 3 9 o o o " + }, + { + "local_env": "R-3\nY (1a) Cl[Y](Cl)(Cl)(Cl)(Cl)Cl\nNa (1b) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) [Na][Y]Cl.[Na].[Na]", + "composition": "Cl6Na3Y", + "cif_symmetrized": "data_Na3YCl6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 18.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Na3YCl6\n_chemical_formula_sum 'Na9 Y3 Cl18'\n_cell_volume 833.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.2 1.0\n Na Na1 3 -0.0 0.0 0.5 1.0\n Y Y2 3 0.0 0.0 0.0 1.0\n Cl Cl3 18 0.02 0.72 0.09 1.0\n", + "cif_p1": "data_Na3YCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.52\n_cell_angle_alpha 56.65\n_cell_angle_beta 56.65\n_cell_angle_gamma 56.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3YCl6\n_chemical_formula_sum 'Na3 Y1 Cl6'\n_cell_volume 277.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2 0.2 0.2 1.0\n Na Na1 1 0.5 0.5 0.5 1.0\n Na Na2 1 0.8 0.8 0.8 1.0\n Y Y3 1 0.0 0.0 0.0 1.0\n Cl Cl4 1 0.11 0.37 0.78 1.0\n Cl Cl5 1 0.37 0.78 0.11 1.0\n Cl Cl6 1 0.78 0.11 0.37 1.0\n Cl Cl7 1 0.22 0.89 0.63 1.0\n Cl Cl8 1 0.63 0.22 0.89 1.0\n Cl Cl9 1 0.89 0.63 0.22 1.0\n", + "zmatrix": "Na\nNa 1 5.7\nNa 2 5.7 1 180\nY 1 3.8 2 180 3 -90\nCl 2 2.9 1 58 3 10\nCl 2 2.9 5 94 1 47\nCl 2 2.9 5 94 6 -95\nCl 2 2.9 5 86 6 85\nCl 2 2.9 5 86 7 -85\nCl 2 2.9 6 86 7 85", + "mbid": "mb-log-kvrh-01887", + "atom_sequences": "Na Na Na Y Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Na Na Na Y Cl Cl Cl Cl Cl Cl 7.52 7.52 7.52 56 56 56", + "crystal_text_llm": "7.5 7.5 7.5\n56 56 56\nNa\n0.20 0.20 0.20\nNa\n0.50 0.50 0.50\nNa\n0.80 0.80 0.80\nY\n0.00 0.00 0.00\nCl\n0.11 0.37 0.78\nCl\n0.37 0.78 0.11\nCl\n0.78 0.11 0.37\nCl\n0.22 0.89 0.63\nCl\n0.63 0.22 0.89\nCl\n0.89 0.63 0.22", + "slices": "Na Na Na Y Cl Cl Cl Cl Cl Cl 0 6 - o o 0 7 o - o 0 4 o o - 0 9 - o o 0 5 o - o 0 8 o o - 1 4 o o o 1 5 o o o 1 7 o o o 1 6 o o o 1 8 o o o 1 9 o o o 2 5 o o + 2 8 o + o 2 4 + o o 2 9 o o + 2 6 o + o 2 7 + o o 3 9 - - o 3 8 - o - 3 6 - o o 3 7 o - - 3 5 o - o 3 4 o o - " + }, + { + "local_env": "Pnma\nN (4c) N#[Mn]\nN (4c) [Mn][N][Mn]\nMn (4c) [N][Mn](=[N])[N]\nNa (4c) [N][Na].[N].[N].[N].[N].[Na]\nNa (4c) [N][Na].[N].[N].[Na].[Na].[Na]", + "composition": "Mn4N8Na8", + "cif_symmetrized": "data_Na2MnN2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.07\n_cell_length_b 4.9\n_cell_length_c 10.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Na2MnN2\n_chemical_formula_sum 'Na8 Mn4 N8'\n_cell_volume 315.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.08 0.25 0.68 1.0\n Na Na1 4 0.18 0.25 0.04 1.0\n Mn Mn2 4 0.23 0.25 0.33 1.0\n N N3 4 0.04 0.75 0.73 1.0\n N N4 4 0.24 0.75 0.98 1.0\n", + "cif_p1": "data_Na2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 4.9\n_cell_length_c 10.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnN2\n_chemical_formula_sum 'Na8 Mn4 N8'\n_cell_volume 315.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.58 0.25 0.82 1.0\n Na Na1 1 0.08 0.25 0.68 1.0\n Na Na2 1 0.42 0.75 0.18 1.0\n Na Na3 1 0.92 0.75 0.32 1.0\n Na Na4 1 0.18 0.25 0.04 1.0\n Na Na5 1 0.68 0.25 0.46 1.0\n Na Na6 1 0.82 0.75 0.96 1.0\n Na Na7 1 0.32 0.75 0.54 1.0\n Mn Mn8 1 0.73 0.25 0.17 1.0\n Mn Mn9 1 0.23 0.25 0.33 1.0\n Mn Mn10 1 0.27 0.75 0.83 1.0\n Mn Mn11 1 0.77 0.75 0.67 1.0\n N N12 1 0.46 0.25 0.23 1.0\n N N13 1 0.96 0.25 0.27 1.0\n N N14 1 0.54 0.75 0.77 1.0\n N N15 1 0.04 0.75 0.73 1.0\n N N16 1 0.76 0.25 0.02 1.0\n N N17 1 0.26 0.25 0.48 1.0\n N N18 1 0.24 0.75 0.98 1.0\n N N19 1 0.74 0.75 0.52 1.0\n", + "zmatrix": "Na\nNa 1 3.4\nNa 2 6.2 1 94\nNa 3 3.4 1 59 2 -180\nNa 3 3.2 4 128 2 -84\nNa 4 3.2 1 31 3 -60\nNa 1 3.2 6 113 2 -125\nNa 2 3.2 6 50 3 -42\nMn 3 3.1 6 48 4 81\nMn 6 3.1 5 29 3 99\nMn 1 3.1 8 48 2 -81\nMn 8 3.1 7 29 1 -99\nN 10 1.7 9 8 3 72\nN 9 1.7 4 53 6 -70\nN 12 1.7 11 8 1 -72\nN 11 1.7 2 53 8 70\nN 9 1.6 14 119 13 180\nN 10 1.6 2 22 6 0\nN 11 1.6 16 119 15 180\nN 12 1.6 4 22 8 0", + "mbid": "mb-log-kvrh-01888", + "atom_sequences": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N 6.07 4.9 10.61 90 90 90", + "crystal_text_llm": "6.1 4.9 10.6\n90 90 90\nNa\n0.58 0.25 0.82\nNa\n0.08 0.25 0.68\nNa\n0.42 0.75 0.18\nNa\n0.92 0.75 0.32\nNa\n0.18 0.25 0.04\nNa\n0.68 0.25 0.46\nNa\n0.82 0.75 0.96\nNa\n0.32 0.75 0.54\nMn\n0.73 0.25 0.17\nMn\n0.23 0.25 0.33\nMn\n0.27 0.75 0.83\nMn\n0.77 0.75 0.67\nN\n0.46 0.25 0.23\nN\n0.96 0.25 0.27\nN\n0.54 0.75 0.77\nN\n0.04 0.75 0.73\nN\n0.76 0.25 0.02\nN\n0.26 0.25 0.48\nN\n0.24 0.75 0.98\nN\n0.74 0.75 0.52", + "slices": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N 0 14 o - o 0 14 o o o 0 16 o o + 1 15 o - o 1 15 o o o 1 17 o o o 2 18 o o - 2 12 o o o 2 12 o + o 3 19 o o o 3 13 o o o 3 13 o + o 4 16 - o o 4 13 - o o 4 8 - o o 4 18 o - - 4 18 o o - 4 12 o o o 4 9 o o o 5 12 o o o 5 9 o o o 5 17 o o o 5 19 o - o 5 19 o o o 5 13 o o o 5 8 o o o 6 16 o o + 6 16 o + + 6 14 o o o 6 11 o o o 6 15 + o o 6 10 + o o 6 18 + o o 7 17 o o o 7 17 o + o 7 15 o o o 7 10 o o o 7 19 o o o 7 14 o o o 7 11 o o o 8 12 o o o 8 16 o o o 8 13 o o o 9 13 - o o 9 12 o o o 9 17 o o o 10 15 o o o 10 18 o o o 10 14 o o o 11 19 o o o 11 14 o o o 11 15 + o o " + }, + { + "local_env": "P1\nV (1a) F[V](F)(F)(F)(F)F\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nLi (1a) [Li]F.[F].[F].[F]\nLi (1a) [Li]F.[F].[F].[F]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]", + "composition": "F8Li2V2", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 11.94\n_cell_length_b 5.25\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li4 V4 F16'\n_cell_volume 344.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.01 0.75 1.0\n V V1 4 0.25 0.25 0.5 1.0\n F F2 8 0.09 0.14 0.51 1.0\n F F3 8 0.21 0.44 0.2 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 6.52\n_cell_length_c 5.5\n_cell_angle_alpha 87.82\n_cell_angle_beta 90.02\n_cell_angle_gamma 66.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 172.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 1.0 0.75 1.0\n Li Li1 1 1.0 1.0 0.25 1.0\n V V2 1 0.0 0.5 0.0 1.0\n V V3 1 0.5 0.5 0.5 1.0\n F F4 1 0.05 0.19 0.99 1.0\n F F5 1 0.23 0.43 0.3 1.0\n F F6 1 0.34 0.43 0.8 1.0\n F F7 1 0.23 0.81 0.51 1.0\n F F8 1 0.77 0.19 0.5 1.0\n F F9 1 0.66 0.57 0.2 1.0\n F F10 1 0.77 0.57 0.7 1.0\n F F11 1 0.96 0.81 0.01 1.0\n", + "zmatrix": "Li\nLi 1 5.9\nV 1 5.4 2 81\nV 1 3.6 3 45 2 -55\nF 4 4.5 1 81 3 -86\nF 3 2.0 4 17 1 -105\nF 4 2.0 5 21 6 156\nF 1 1.9 4 23 7 -159\nF 4 2.0 7 90 6 -90\nF 4 2.0 8 89 9 130\nF 4 2.0 8 90 7 -90\nF 2 1.9 10 43 11 156", + "mbid": "mb-log-kvrh-01894", + "atom_sequences": "Li Li V V F F F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F F F 5.25 6.52 5.5 87 90 66", + "crystal_text_llm": "5.2 6.5 5.5\n87 90 66\nLi\n0.01 1.00 0.75\nLi\n1.00 1.00 0.25\nV\n0.00 0.50 0.00\nV\n0.50 0.50 0.50\nF\n0.05 0.19 0.99\nF\n0.23 0.43 0.30\nF\n0.34 0.43 0.80\nF\n0.23 0.81 0.51\nF\n0.77 0.19 0.50\nF\n0.66 0.57 0.20\nF\n0.77 0.57 0.70\nF\n0.96 0.81 0.01", + "slices": "Li Li V V F F F F F F F F 0 11 - o + 0 8 - + o 0 7 o o o 0 4 o + o 1 11 o o o 1 8 o + o 1 7 + o o 1 4 + + - 2 4 o o - 2 10 - o - 2 9 - o o 2 6 o o - 2 5 o o o 2 11 - o o 3 5 o o o 3 6 o o o 3 7 o o o 3 8 o o o 3 9 o o o 3 10 o o o " + }, + { + "local_env": "Pnma\nPd (4c) [Ca]1[In]2[In]3[In]1[Pd]1423[Ca][In]4[Ca]1.[Ca].[Ca]\nIn (4c) [Ca]1[Pd]23[Ca][Pd]451[Ca][Pd]16([In]3)[In]5[Pd]([In]2)([Ca]4)([Ca]1)[Ca]6\nCa (4c) [In]1[Pd]2[Ca][Pd@@]34[Ca][Pd]1[In]1[In]5[Pd@]([In]2)([In]3)[Ca][Pd@@]15[In]4", + "composition": "Ca4In4Pd4", + "cif_symmetrized": "data_CaInPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.43\n_cell_length_b 4.36\n_cell_length_c 8.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaInPd\n_chemical_formula_sum 'Ca4 In4 Pd4'\n_cell_volume 278.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.03 0.75 0.32 1.0\n In In1 4 0.15 0.75 0.94 1.0\n Pd Pd2 4 0.23 0.25 0.13 1.0\n", + "cif_p1": "data_CaInPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 7.43\n_cell_length_c 8.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPd\n_chemical_formula_sum 'Ca4 In4 Pd4'\n_cell_volume 278.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.53 0.18 1.0\n Ca Ca1 1 0.25 0.97 0.68 1.0\n Ca Ca2 1 0.75 0.03 0.32 1.0\n Ca Ca3 1 0.25 0.47 0.82 1.0\n In In4 1 0.25 0.35 0.44 1.0\n In In5 1 0.25 0.85 0.06 1.0\n In In6 1 0.75 0.15 0.94 1.0\n In In7 1 0.75 0.65 0.56 1.0\n Pd Pd8 1 0.25 0.23 0.13 1.0\n Pd Pd9 1 0.75 0.77 0.87 1.0\n Pd Pd10 1 0.75 0.27 0.63 1.0\n Pd Pd11 1 0.25 0.73 0.37 1.0\n", + "zmatrix": "Ca\nCa 1 5.8\nCa 1 3.9 2 107\nCa 2 3.9 3 45 1 180\nIn 3 3.4 1 55 4 29\nIn 1 3.4 5 93 2 -59\nIn 4 3.4 5 96 3 -6\nIn 5 3.3 2 42 4 -88\nPd 5 2.8 3 60 1 66\nPd 8 2.8 2 60 4 -66\nPd 5 2.8 7 26 8 55\nPd 8 2.8 6 26 5 -55", + "mbid": "mb-log-kvrh-01895", + "atom_sequences": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd 4.36 7.43 8.62 90 90 90", + "crystal_text_llm": "4.4 7.4 8.6\n90 89 90\nCa\n0.75 0.53 0.18\nCa\n0.25 0.97 0.68\nCa\n0.75 0.03 0.32\nCa\n0.25 0.47 0.82\nIn\n0.25 0.35 0.44\nIn\n0.25 0.85 0.06\nIn\n0.75 0.15 0.94\nIn\n0.75 0.65 0.56\nPd\n0.25 0.23 0.13\nPd\n0.75 0.77 0.87\nPd\n0.75 0.27 0.63\nPd\n0.25 0.73 0.37", + "slices": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd 0 8 o o o 0 8 + o o 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 9 o o - 0 11 o o o 0 11 + o o 0 6 o o - 0 7 o o o 1 7 - o o 1 7 o o o 1 5 o o + 1 9 - o o 1 9 o o o 1 10 - + o 1 10 o + o 1 2 - + o 1 2 o + o 1 6 - + o 1 6 o + o 1 11 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 11 o - o 2 11 + - o 2 8 o o o 2 8 + o o 2 6 o o - 2 10 o o o 2 4 o o o 2 4 + o o 2 7 o - o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 9 - o o 3 9 o o o 3 4 o o o 3 8 o o + 3 5 o o + 4 8 o o o 4 10 - o o 4 10 o o o 4 11 o o o 4 7 - o o 4 7 o o o 5 9 - o - 5 9 o o - 5 6 - + - 5 6 o + - 5 8 o + o 5 11 o o o 6 9 o - o 6 10 o o o 6 8 o o + 6 8 + o + 7 11 o o o 7 11 + o o 7 9 o o o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [PdH4]\nNa (2d) [H].[H].[H].[H].[H].[H].[H].[H].[Na]\nH (4h) [PdH]", + "composition": "H4Na2Pd", + "cif_symmetrized": "data_Na2H4Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na2H4Pd\n_chemical_formula_sum 'Na4 H8 Pd2'\n_cell_volume 190.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n H H1 8 0.22 0.22 0.0 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na2H4Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 115.46\n_cell_angle_beta 115.46\n_cell_angle_gamma 98.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2H4Pd\n_chemical_formula_sum 'Na2 H4 Pd1'\n_cell_volume 95.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n H H2 1 0.22 0.22 0.44 1.0\n H H3 1 0.78 0.78 0.56 1.0\n H H4 1 0.22 0.78 0.0 1.0\n H H5 1 0.78 0.22 0.0 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nH 1 2.5 2 41\nH 1 2.5 2 41 3 180\nH 2 2.5 4 74 3 -119\nH 1 2.5 4 74 3 119\nPd 3 1.7 2 96 1 -96", + "mbid": "mb-log-kvrh-01897", + "atom_sequences": "Na Na H H H H Pd", + "atom_sequences_plusplus": "Na Na H H H H Pd 5.03 5.03 5.03 115 115 98", + "crystal_text_llm": "5.0 5.0 5.0\n115 115 98\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nH\n0.22 0.22 0.44\nH\n0.78 0.78 0.56\nH\n0.22 0.78 0.00\nH\n0.78 0.22 0.00\nPd\n0.00 0.00 0.00", + "slices": "Na Na H H H H Pd 0 4 o - o 0 4 + o + 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o - o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o + + 1 2 o + o 1 2 o o o 1 4 o o o 1 4 o o + 1 3 - o o 1 3 o o o 2 6 o o o 3 6 + + + 4 6 o + o 5 6 + o o " + }, + { + "local_env": "P31c\nN (2a) [Ge]N([Ge])[Ge]\nN (2b) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nGe (6c) [N][Ge]([N])([N])[N]\nGe (6c) [N][Ge]([N])([N])[N]", + "composition": "Ge12N16", + "cif_symmetrized": "data_Ge3N4\n_symmetry_space_group_name_H-M P31c\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 159\n_chemical_formula_structural Ge3N4\n_chemical_formula_sum 'Ge12 N16'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, z+1/2'\n 5 'x-y, -y, z+1/2'\n 6 '-x, -x+y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 6 0.08 0.51 0.73 1.0\n Ge Ge1 6 0.08 0.83 0.02 1.0\n N N2 6 0.0 0.68 0.77 1.0\n N N3 6 0.04 0.38 1.0 1.0\n N N4 2 0.0 0.0 0.02 1.0\n N N5 2 0.33 0.67 0.67 1.0\n", + "cif_p1": "data_Ge3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3N4\n_chemical_formula_sum 'Ge12 N16'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.17 0.25 0.02 1.0\n Ge Ge1 1 0.49 0.57 0.73 1.0\n Ge Ge2 1 0.25 0.17 0.52 1.0\n Ge Ge3 1 0.08 0.51 0.73 1.0\n Ge Ge4 1 0.92 0.43 0.23 1.0\n Ge Ge5 1 0.83 0.08 0.52 1.0\n Ge Ge6 1 0.75 0.92 0.02 1.0\n Ge Ge7 1 0.51 0.08 0.23 1.0\n Ge Ge8 1 0.43 0.92 0.73 1.0\n Ge Ge9 1 0.92 0.75 0.52 1.0\n Ge Ge10 1 0.57 0.49 0.23 1.0\n Ge Ge11 1 0.08 0.83 0.02 1.0\n N N12 1 0.68 1.0 0.77 1.0\n N N13 1 0.0 0.68 0.77 1.0\n N N14 1 0.62 0.66 1.0 1.0\n N N15 1 0.04 0.38 1.0 1.0\n N N16 1 0.32 0.32 0.27 1.0\n N N17 1 0.96 0.34 0.5 1.0\n N N18 1 0.68 0.0 0.27 1.0\n N N19 1 0.0 0.0 0.02 1.0\n N N20 1 0.34 0.96 1.0 1.0\n N N21 1 0.32 0.32 0.77 1.0\n N N22 1 1.0 0.68 0.27 1.0\n N N23 1 0.66 0.62 0.5 1.0\n N N24 1 0.0 0.0 0.52 1.0\n N N25 1 0.67 0.33 0.17 1.0\n N N26 1 0.38 0.04 0.5 1.0\n N N27 1 0.33 0.67 0.67 1.0\n", + "zmatrix": "Ge\nGe 1 5.0\nGe 2 3.2 1 39\nGe 2 3.2 3 77 1 75\nGe 3 5.1 2 74 1 80\nGe 5 3.1 3 73 2 116\nGe 2 4.9 5 60 1 -70\nGe 3 3.1 5 35 6 -63\nGe 4 3.2 2 60 7 -61\nGe 5 3.2 2 37 7 64\nGe 10 3.1 8 35 5 118\nGe 9 4.9 4 72 1 55\nN 9 1.9 2 70 10 -31\nN 4 1.9 9 70 2 172\nN 2 1.9 13 68 10 90\nN 4 1.9 14 106 2 101\nN 1 1.8 3 29 11 -13\nN 6 1.9 5 33 10 -42\nN 6 1.9 8 31 18 -125\nN 1 1.8 17 111 3 -20\nN 9 1.9 14 68 13 -76\nN 3 1.8 2 32 16 -41\nN 10 1.9 5 31 18 133\nN 2 1.9 10 27 11 -7\nN 3 1.8 20 58 17 147\nN 8 1.9 11 32 5 -20\nN 3 1.9 8 33 17 -173\nN 9 1.9 4 32 2 20", + "mbid": "mb-log-kvrh-01903", + "atom_sequences": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N 8.28 8.28 5.99 90 90 120", + "crystal_text_llm": "8.3 8.3 6.0\n90 90 120\nGe\n0.17 0.25 0.02\nGe\n0.49 0.57 0.73\nGe\n0.25 0.17 0.52\nGe\n0.08 0.51 0.73\nGe\n0.92 0.43 0.23\nGe\n0.83 0.08 0.52\nGe\n0.75 0.92 0.02\nGe\n0.51 0.08 0.23\nGe\n0.43 0.92 0.73\nGe\n0.92 0.75 0.52\nGe\n0.57 0.49 0.23\nGe\n0.08 0.83 0.02\nN\n0.68 1.00 0.77\nN\n0.00 0.68 0.77\nN\n0.62 0.66 1.00\nN\n0.04 0.38 1.00\nN\n0.32 0.32 0.27\nN\n0.96 0.34 0.50\nN\n0.68 0.00 0.27\nN\n0.00 0.00 0.02\nN\n0.34 0.96 1.00\nN\n0.32 0.32 0.77\nN\n1.00 0.68 0.27\nN\n0.66 0.62 0.50\nN\n0.00 0.00 0.52\nN\n0.67 0.33 0.17\nN\n0.38 0.04 0.50\nN\n0.33 0.67 0.67", + "slices": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N 0 19 o o o 0 15 o o - 0 21 o o - 0 16 o o o 1 21 o o o 1 27 o o o 1 23 o o o 1 14 o o o 2 24 o o o 2 16 o o o 2 21 o o o 2 26 o o o 3 17 - o o 3 13 o o o 3 15 o o o 3 27 o o o 4 25 o o o 4 22 o o o 4 15 + o - 4 17 o o o 5 18 o o o 5 12 o - o 5 17 o o o 5 24 + o o 6 14 o o - 6 12 o o - 6 18 o + o 6 19 + + o 7 20 o - - 7 26 o o o 7 18 o o o 7 25 o o o 8 26 o + o 8 20 o o o 8 27 o o o 8 12 o o o 9 23 o o o 9 24 + + o 9 22 o o o 9 13 + o o 10 16 o o o 10 14 o o - 10 25 o o o 10 23 o o o 11 13 o o - 11 22 - o o 11 19 o + o 11 20 o o - " + }, + { + "local_env": "I4/mmm\nCe (1a) P12[Co@@]34[Co@@]51[Co@]16[Co@]73[P@]34[Ce]489%10[P@]%112[Co@]2%12[Co@@]%13%11[P@@]39[Co@@]3%13[Co@]%12([P@@]%102[P@@]514)P3[P@@]678\nCo (2d) [Ce]1P234[Ce]P561[Co]1784[Co]3[P@]38[Co]5[Ce][Co@@]61[P@]7([Co]2)[Ce]3\nP (2e) [Ce]1P234P1([Ce]2)([Ce]3)[Ce]4.[Co]1[Co][Co][Co]1", + "composition": "CeCo2P2", + "cif_symmetrized": "data_Ce(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(CoP)2\n_chemical_formula_sum 'Ce2 Co4 P4'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ce(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.5\n_cell_angle_alpha 110.7\n_cell_angle_beta 110.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(CoP)2\n_chemical_formula_sum 'Ce1 Co2 P2'\n_cell_volume 72.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Ce\nCo 1 3.1\nCo 2 2.8 1 63\nP 3 2.3 2 53 1 80\nP 2 2.3 3 53 1 100", + "mbid": "mb-log-kvrh-01906", + "atom_sequences": "Ce Co Co P P", + "atom_sequences_plusplus": "Ce Co Co P P 3.89 3.89 5.5 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 90\nCe\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", + "slices": "Ce Co Co P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "C2/m\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta].[Li][Li].[Li][Li]\nLi (1c) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Li].[Li][Li].[Li].[Ta]\nO (2i) [Li]O[Ta].[Li][Li].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]", + "composition": "Li5O5Ta", + "cif_symmetrized": "data_Li5TaO5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.88\n_cell_length_b 4.03\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li5TaO5\n_chemical_formula_sum 'Li10 Ta2 O10'\n_cell_volume 221.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.19 0.5 0.86 1.0\n Li Li1 4 0.21 0.5 0.34 1.0\n Li Li2 2 0.0 0.0 0.5 1.0\n Ta Ta3 2 0.0 0.0 0.0 1.0\n O O4 4 0.14 0.0 0.83 1.0\n O O5 4 0.16 0.0 0.32 1.0\n O O6 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li5TaO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.88\n_cell_angle_alpha 72.63\n_cell_angle_beta 107.37\n_cell_angle_gamma 135.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5TaO5\n_chemical_formula_sum 'Li5 Ta1 O5'\n_cell_volume 110.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.71 0.66 1.0\n Li Li1 1 0.31 0.69 0.14 1.0\n Li Li2 1 0.0 0.0 0.5 1.0\n Li Li3 1 0.69 0.31 0.86 1.0\n Li Li4 1 0.71 0.29 0.34 1.0\n Ta Ta5 1 0.0 0.0 0.0 1.0\n O O6 1 0.14 0.86 0.83 1.0\n O O7 1 0.16 0.84 0.32 1.0\n O O8 1 0.5 0.5 0.0 1.0\n O O9 1 0.84 0.16 0.68 1.0\n O O10 1 0.86 0.14 0.17 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.1 1 64\nLi 3 3.1 1 74 2 111\nLi 4 3.1 3 64 2 -65\nTa 3 2.9 2 61 5 -65\nO 1 2.0 2 141 3 -133\nO 1 2.0 2 41 7 0\nO 6 2.0 2 49 5 -49\nO 5 2.0 4 41 3 -133\nO 5 2.0 10 100 9 180", + "mbid": "mb-log-kvrh-01917", + "atom_sequences": "Li Li Li Li Li Ta O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Ta O O O O O 5.33 5.33 5.88 72 107 135", + "crystal_text_llm": "5.3 5.3 5.9\n72 107 135\nLi\n0.29 0.71 0.66\nLi\n0.31 0.69 0.14\nLi\n0.00 0.00 0.50\nLi\n0.69 0.31 0.86\nLi\n0.71 0.29 0.34\nTa\n0.00 0.00 0.00\nO\n0.14 0.86 0.83\nO\n0.16 0.84 0.32\nO\n0.50 0.50 0.00\nO\n0.84 0.16 0.68\nO\n0.86 0.14 0.17", + "slices": "Li Li Li Li Li Ta O O O O O 0 9 - o o 0 9 o + o 0 7 o o o 0 6 o o o 0 8 o o + 1 10 - o o 1 10 o + o 1 6 o o - 1 7 o o o 1 8 o o o 2 10 - o o 2 9 - o o 2 7 o - o 2 6 o - o 3 6 o - o 3 6 + o o 3 8 o o + 3 9 o o o 3 10 o o + 4 7 o - o 4 7 + o o 4 8 o o o 4 10 o o o 4 9 o o o 5 8 - - o 5 8 o o o 5 9 - o - 5 10 - o o 5 6 o - - 5 7 o - o " + }, + { + "local_env": "P-62m\nPt (1b) [In]12[Lu]34[In]5[Lu]61[In]1[Pt]7825[In]3[Lu]1([In]47)[In]68\nPt (2c) [In]12[Lu@]34[Lu@]51[Lu]167[Pt]89%102[Lu]24([Lu@@]31[In]7%10)[Lu]568[In]92\nIn (3f) [Pt]12[In]3[Pt]4[Lu@]56[Lu@]71[Pt@]15[Lu]587[Lu@]72[Pt]235[Lu@@]47[Lu]6182\nLu (3g) [In]1[Pt]2[In][Pt]345[Lu]672([Pt]1[In]3)[In]([Pt]6[In]5)[Pt]7[In]4", + "composition": "In3Lu3Pt3", + "cif_symmetrized": "data_LuInPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.67\n_cell_length_b 7.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LuInPt\n_chemical_formula_sum 'Lu3 In3 Pt3'\n_cell_volume 189.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LuInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.67\n_cell_length_b 7.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuInPt\n_chemical_formula_sum 'Lu3 In3 Pt3'\n_cell_volume 189.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.59 0.5 1.0\n Lu Lu1 1 0.59 0.0 0.5 1.0\n Lu Lu2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Pt Pt6 1 0.0 0.0 0.5 1.0\n Pt Pt7 1 0.67 0.33 0.0 1.0\n Pt Pt8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Lu\nLu 1 7.9\nLu 1 4.0 2 12\nIn 1 3.1 3 53 2 -48\nIn 2 3.1 3 53 4 10\nIn 3 3.1 4 100 5 96\nPt 5 2.8 4 50 3 77\nPt 5 2.9 6 30 3 -116\nPt 6 2.9 4 30 1 -37", + "mbid": "mb-log-kvrh-01934", + "atom_sequences": "Lu Lu Lu In In In Pt Pt Pt", + "atom_sequences_plusplus": "Lu Lu Lu In In In Pt Pt Pt 7.67 7.67 3.73 90 90 120", + "crystal_text_llm": "7.7 7.7 3.7\n90 90 119\nLu\n0.00 0.59 0.50\nLu\n0.59 0.00 0.50\nLu\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nPt\n0.00 0.00 0.50\nPt\n0.67 0.33 0.00\nPt\n0.33 0.67 0.00", + "slices": "Lu Lu Lu In In In Pt Pt Pt 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "P-3m1\nC (1a) [Ho]1[Ho]2[Ho]3C42[Ho]1[Ho]4[Ho]3\nF (2d) F[Ho](F)F.F[Ho].[Ho][Ho]\nHo (2d) [C][Ho](F)(F)(F)([C])[C].[F]", + "composition": "CF2Ho2", + "cif_symmetrized": "data_Ho2CF2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ho2CF2\n_chemical_formula_sum 'Ho2 C1 F2'\n_cell_volume 73.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.33 0.67 0.21 1.0\n C C1 1 0.0 0.0 0.0 1.0\n F F2 2 0.33 0.67 0.62 1.0\n", + "cif_p1": "data_Ho2CF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CF2\n_chemical_formula_sum 'Ho2 C1 F2'\n_cell_volume 73.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.33 0.67 0.21 1.0\n Ho Ho4 1 0.67 0.33 0.79 1.0\n C C0 1 0.0 0.0 0.0 1.0\n F F1 1 0.67 0.33 0.38 1.0\n F F2 1 0.33 0.67 0.62 1.0\n", + "zmatrix": "Ho\nHo 1 4.3\nC 1 2.5 2 105\nF 1 2.4 2 33 3 -49\nF 2 2.4 4 62 1 0", + "mbid": "mb-log-kvrh-01935", + "atom_sequences": "Ho Ho C F F", + "atom_sequences_plusplus": "Ho Ho C F F 3.64 3.64 6.42 90 90 120", + "crystal_text_llm": "3.6 3.6 6.4\n90 90 119\nHo\n0.33 0.67 0.21\nHo\n0.67 0.33 0.79\nC\n0.00 0.00 0.00\nF\n0.67 0.33 0.38\nF\n0.33 0.67 0.62", + "slices": "Ho Ho C F F 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 4 o o o 1 2 o o + 1 2 + o + 1 2 + + + 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nTi (2a) [O][Ti]([Pd])([Pd])([Pd])([Pd])[O]\nPd (2b) [Ti@]123[Ti@]45[Ti]6783[Ti]39%102[Ti@@]21[Ti]1%11%125[Ti@@]54[Ti]4%138[Ti@]63[Ti]369[Ti@]21[Ti]%125%136[Pd]7%10%1143\nO (2c) O1[Ti]234[Ti]561[Ti@]12[Ti@@]24[Ti@@]35[Ti@]612\nTi (4h) [O][Ti]([Pd])([Pd])[O]", + "composition": "O2Pd2Ti6", + "cif_symmetrized": "data_Ti3PdO\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ti3PdO\n_chemical_formula_sum 'Ti12 Pd4 O4'\n_cell_volume 277.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.21 0.71 0.5 1.0\n Ti Ti1 4 0.0 0.0 0.25 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n O O3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3PdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.86\n_cell_length_c 5.72\n_cell_angle_alpha 60.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3PdO\n_chemical_formula_sum 'Ti6 Pd2 O2'\n_cell_volume 138.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.71 0.0 0.21 1.0\n Ti Ti1 1 0.21 0.0 0.29 1.0\n Ti Ti2 1 0.75 0.5 0.25 1.0\n Ti Ti3 1 0.79 0.0 0.71 1.0\n Ti Ti4 1 0.29 0.0 0.79 1.0\n Ti Ti5 1 0.25 0.5 0.75 1.0\n Pd Pd6 1 0.25 0.5 0.25 1.0\n Pd Pd7 1 0.75 0.5 0.75 1.0\n O O8 1 0.0 0.0 0.0 1.0\n O O9 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 2 2.9 1 61\nTi 1 2.9 3 61 2 -109\nTi 2 2.9 4 45 3 -90\nTi 5 3.0 3 86 2 -112\nPd 2 2.7 3 61 6 38\nPd 5 2.7 3 61 6 -58\nO 2 2.1 7 96 1 -124\nO 1 2.0 2 45 4 0", + "mbid": "mb-log-kvrh-01936", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Pd Pd O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Pd Pd O O 5.72 5.86 5.72 60 90 119", + "crystal_text_llm": "5.7 5.9 5.7\n60 90 119\nTi\n0.71 0.00 0.21\nTi\n0.21 0.00 0.29\nTi\n0.75 0.50 0.25\nTi\n0.79 0.00 0.71\nTi\n0.29 0.00 0.79\nTi\n0.25 0.50 0.75\nPd\n0.25 0.50 0.25\nPd\n0.75 0.50 0.75\nO\n0.00 0.00 0.00\nO\n0.50 0.00 0.50", + "slices": "Ti Ti Ti Ti Ti Ti Pd Pd O O 0 9 o o o 0 8 + o o 0 6 + o o 0 6 o - o 0 7 o - o 0 7 o o - 1 8 o o o 1 9 o o o 1 6 o - o 1 6 o o o 1 7 o o - 1 7 - - o 2 8 + + o 2 9 o o o 2 6 + o o 2 6 o o o 2 7 o o o 2 7 o o - 3 9 o o o 3 8 + o + 3 6 + o o 3 6 o - + 3 7 o - o 3 7 o o o 4 8 o o + 4 9 o o o 4 6 o - + 4 6 o o o 4 7 o o o 4 7 - - o 5 9 o + o 5 8 o o + 5 6 o o + 5 6 o o o 5 7 o o o 5 7 - o o " + }, + { + "local_env": "Immm\nFe (1d) [O][Fe]([O])([O])[O]\nO (2i) [Li]O[Li].[Fe][Fe].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", + "composition": "FeLi2O2", + "cif_symmetrized": "data_Li2FeO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.96\n_cell_length_b 3.74\n_cell_length_c 9.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Li2FeO2\n_chemical_formula_sum 'Li4 Fe2 O4'\n_cell_volume 107.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.29 1.0\n Fe Fe1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Li2FeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 139.5\n_cell_angle_beta 148.18\n_cell_angle_gamma 52.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO2\n_chemical_formula_sum 'Li2 Fe1 O2'\n_cell_volume 53.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.5 1.0\n Li Li1 1 0.71 0.21 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n O O3 1 0.35 0.35 0.0 1.0\n O O4 1 0.65 0.65 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nFe 1 2.8 2 73\nO 1 2.0 2 52 3 -132\nO 4 2.8 1 109 2 -131", + "mbid": "mb-log-kvrh-01940", + "atom_sequences": "Li Li Fe O O", + "atom_sequences_plusplus": "Li Li Fe O O 5.4 5.4 5.4 139 148 52", + "crystal_text_llm": "5.4 5.4 5.4\n139 148 52\nLi\n0.29 0.79 0.50\nLi\n0.71 0.21 0.50\nFe\n0.00 0.50 0.50\nO\n0.35 0.35 0.00\nO\n0.65 0.65 0.00", + "slices": "Li Li Fe O O 0 4 - o o 0 4 o o + 0 3 o + + 0 3 o o o 1 3 o o o 1 3 + o + 1 4 o o + 1 4 o - o 2 3 - o o 2 3 o o + 2 4 - o o 2 4 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Y][Mg][Y][Mg][Y]1[Mg][Y]([Mg][Y])[Mg][Y]2([Mg]1)[Mg][Y][Mg]2\nMg (1b) [Mg]1[Y@]23[Y@]45[Mg][Y]671[Y@@]12[Y]25([Y]57([Y]784([Y]36([Mg]7)[Mg]8)[Mg]5)[Mg]2)[Mg]1", + "composition": "MgY", + "cif_symmetrized": "data_YMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YMg\n_chemical_formula_sum 'Y1 Mg1'\n_cell_volume 54.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg\n_chemical_formula_sum 'Y1 Mg1'\n_cell_volume 54.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Mg Mg0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nMg 1 3.3", + "mbid": "mb-log-kvrh-01952", + "atom_sequences": "Y Mg", + "atom_sequences_plusplus": "Y Mg 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50", + "slices": "Y Mg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Ag]123[Ag@]45[Ag@]63[Ag@]37[Ag@@]82[Ag@@]21[Ag@]15[Ag@]54[Ag@@]67[Ag@@]45[Ag@@]21[Ag@]384\nAg (1b) [Ag]1[Ag][Ag][Ag]1.[Li][Ag]1([Li])([Li])([Li])[Ag]2[Ag]1[Ag][Ag]2\nAg (2d) [Li][Ag]1[Ag]2[Ag]([Li])[Ag]3[Ag]452[Ag]1[Ag]([Ag]4[Ag]35[Li])[Li]", + "composition": "Ag3Li", + "cif_symmetrized": "data_LiAg3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural LiAg3\n_chemical_formula_sum 'Li2 Ag6'\n_cell_volume 138.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ag Ag2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LiAg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 132.11\n_cell_angle_beta 132.11\n_cell_angle_gamma 70.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3\n_chemical_formula_sum 'Li1 Ag3'\n_cell_volume 69.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.75 0.25 0.5 1.0\n Ag Ag2 1 0.25 0.75 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Li\nAg 1 2.9\nAg 2 2.9 1 60\nAg 2 2.9 3 60 1 110", + "mbid": "mb-log-kvrh-01965", + "atom_sequences": "Li Ag Ag Ag", + "atom_sequences_plusplus": "Li Ag Ag Ag 5.05 5.05 5.05 132 132 70", + "crystal_text_llm": "5.1 5.1 5.1\n132 132 70\nLi\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00", + "slices": "Li Ag Ag Ag 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P-3m1\nMg (1a) [As][Mg][As].[As].[As].[As].[As]\nBe (2d) [As][Be][As]1[Be][As][Be][As][Be]1\nAs (2d) [Be][As]([Be])[Be].[Be].[Mg].[Mg].[Mg]", + "composition": "As2Be2Mg", + "cif_symmetrized": "data_Mg(BeAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(BeAs)2\n_chemical_formula_sum 'Mg1 Be2 As2'\n_cell_volume 80.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Mg(BeAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeAs)2\n_chemical_formula_sum 'Mg1 Be2 As2'\n_cell_volume 80.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.67 0.33 0.37 1.0\n Be Be2 1 0.33 0.67 0.63 1.0\n As As3 1 0.33 0.67 0.26 1.0\n As As4 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Mg\nBe 1 3.3\nBe 2 2.7 1 100\nAs 2 2.3 3 55 1 36\nAs 3 2.3 2 55 4 -180", + "mbid": "mb-log-kvrh-01977", + "atom_sequences": "Mg Be Be As As", + "atom_sequences_plusplus": "Mg Be Be As As 3.8 3.8 6.46 90 90 120", + "crystal_text_llm": "3.8 3.8 6.5\n89 89 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nAs\n0.33 0.67 0.26\nAs\n0.67 0.33 0.74", + "slices": "Mg Be Be As As 0 2 - - - 0 2 o o - 0 2 o - - 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 4 o o o 2 4 - o o 2 4 o + o 2 4 o o o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sc]345[Sc]671[Sc@]15[Sc@]58[Sc@@]94[Sc]423[Sc@@]26[Sc@]37[Sc@]18[Sc@]13[Sc@]42[Sc@]591\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", + "composition": "CInSc3", + "cif_symmetrized": "data_Sc3InC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3InC\n_chemical_formula_sum 'Sc3 In1 C1'\n_cell_volume 94.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3InC\n_chemical_formula_sum 'Sc3 In1 C1'\n_cell_volume 94.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n In In4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nIn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-01983", + "atom_sequences": "Sc Sc Sc In C", + "atom_sequences_plusplus": "Sc Sc Sc In C 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc In C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nSn (2b) [P][Sn]([P])([P])[P]\nP (4d) [Cd][P]([Sn])([Sn])[Cd]", + "composition": "Cd2P4Sn2", + "cif_symmetrized": "data_CdSnP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 11.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdSnP2\n_chemical_formula_sum 'Cd4 Sn4 P8'\n_cell_volume 420.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Sn Sn1 4 0.0 0.0 0.5 1.0\n P P2 8 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_CdSnP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 7.23\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnP2\n_chemical_formula_sum 'Cd2 Sn2 P4'\n_cell_volume 210.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.75 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Sn Sn7 1 0.75 0.25 0.5 1.0\n P P0 1 0.87 0.88 0.25 1.0\n P P1 1 0.62 0.13 0.75 1.0\n P P2 1 0.38 0.38 0.25 1.0\n P P3 1 0.12 0.62 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.2\nSn 1 4.2 2 61\nSn 2 4.2 3 60 1 -72\nP 3 2.5 1 90 4 -91\nP 4 2.5 2 89 1 90\nP 4 2.5 3 35 2 -35\nP 1 2.6 6 58 7 147", + "mbid": "mb-log-kvrh-01993", + "atom_sequences": "Cd Cd Sn Sn P P P P", + "atom_sequences_plusplus": "Cd Cd Sn Sn P P P P 5.99 5.99 7.23 114 114 90", + "crystal_text_llm": "6.0 6.0 7.2\n114 114 90\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSn\n0.50 0.50 0.00\nSn\n0.75 0.25 0.50\nP\n0.87 0.88 0.25\nP\n0.62 0.13 0.75\nP\n0.38 0.38 0.25\nP\n0.12 0.62 0.75", + "slices": "Cd Cd Sn Sn P P P P 0 7 o o o 0 4 - o o 0 6 o o o 0 5 o + o 1 4 - - o 1 5 - o - 1 7 o - - 1 6 o o o 2 6 o o o 2 7 o o - 2 5 o o - 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Ag]1[Ag]2[Ag]345[Ho]6782[Ag]1([Ag][Ag]58)([Ag]6[Ag]4)[Ag]7[Ag]3\nAg (2e) [Ag]12[Ag]3456[Ho]781[Ag]3[Ho@]13[Ho@@]92[Ag@@]23[Ho]61([Ag]58)[Ho@@]92[Ag]47", + "composition": "Ag2Ho", + "cif_symmetrized": "data_HoAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HoAg2\n_chemical_formula_sum 'Ho2 Ag4'\n_cell_volume 129.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_HoAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.32\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAg2\n_chemical_formula_sum 'Ho1 Ag2'\n_cell_volume 64.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n Ag Ag0 1 0.33 0.33 0.66 1.0\n Ag Ag1 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Ho\nAg 1 3.1\nAg 2 3.0 1 61", + "mbid": "mb-log-kvrh-01999", + "atom_sequences": "Ho Ag Ag", + "atom_sequences_plusplus": "Ho Ag Ag 3.74 3.74 5.32 110 110 90", + "crystal_text_llm": "3.7 3.7 5.3\n110 110 89\nHo\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", + "slices": "Ho Ag Ag 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nPd (2a) [Bi]1[Pd]2[Bi][Pd]341([Bi]2)[Bi][Pd]([Bi]3)[Bi]4\nBi (2c) [Pd][Pd][Bi]1[Pd][Pd]1.[Pd][Pd]", + "composition": "Bi2Pd2", + "cif_symmetrized": "data_BiPd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BiPd\n_chemical_formula_sum 'Bi2 Pd2'\n_cell_volume 93.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.33 0.67 0.25 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPd\n_chemical_formula_sum 'Bi2 Pd2'\n_cell_volume 93.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.75 1.0\n Bi Bi1 1 0.33 0.67 0.25 1.0\n Pd Pd2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 3.8\nPd 1 2.9 2 48\nPd 2 2.9 3 60 1 131", + "mbid": "mb-log-kvrh-02004", + "atom_sequences": "Bi Bi Pd Pd", + "atom_sequences_plusplus": "Bi Bi Pd Pd 4.31 4.31 5.8 90 90 119", + "crystal_text_llm": "4.3 4.3 5.8\n90 90 119\nBi\n0.67 0.33 0.75\nBi\n0.33 0.67 0.25\nPd\n0.00 0.00 0.50\nPd\n0.00 0.00 0.00", + "slices": "Bi Bi Pd Pd 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o o 1 2 o + o 1 2 + + o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "R-3m\nAu (1a) [O][Au][O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Cr].[Au]", + "composition": "AuCrO2", + "cif_symmetrized": "data_CrAuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 18.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CrAuO2\n_chemical_formula_sum 'Cr3 Au3 O6'\n_cell_volume 151.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 -0.0 -0.0 0.5 1.0\n Au Au1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CrAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 6.43\n_cell_angle_alpha 76.17\n_cell_angle_beta 76.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuO2\n_chemical_formula_sum 'Cr1 Au1 O2'\n_cell_volume 50.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Cr\nAu 1 4.7\nO 1 2.0 2 110\nO 1 2.0 3 180 2 112", + "mbid": "mb-log-kvrh-02008", + "atom_sequences": "Cr Au O O", + "atom_sequences_plusplus": "Cr Au O O 3.07 3.07 6.43 76 76 60", + "crystal_text_llm": "3.1 3.1 6.4\n76 76 59\nCr\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Cr Au O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "R32\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nB (2c) [O]B([O])[O]\nAl (2c) [O][Al]([O])([O])[O]\nO (6f) [B]O[Al]", + "composition": "Al2B2BaO7", + "cif_symmetrized": "data_BaAl2B2O7\n_symmetry_space_group_name_H-M R32\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 24.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba3 Al6 B6 O21'\n_cell_volume 551.61\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Al Al1 6 0.0 0.0 0.57 1.0\n B B2 6 0.0 0.0 0.26 1.0\n O O3 18 0.03 0.45 0.93 1.0\n O O4 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaAl2B2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.81\n_cell_length_b 8.81\n_cell_length_c 8.81\n_cell_angle_alpha 33.34\n_cell_angle_beta 33.34\n_cell_angle_gamma 33.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba1 Al2 B2 O7'\n_cell_volume 183.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Al Al9 1 0.57 0.57 0.57 1.0\n Al Al10 1 0.43 0.43 0.43 1.0\n B B0 1 0.74 0.74 0.74 1.0\n B B1 1 0.26 0.26 0.26 1.0\n O O2 1 0.48 0.96 0.35 1.0\n O O3 1 0.35 0.48 0.96 1.0\n O O4 1 0.96 0.35 0.48 1.0\n O O5 1 0.5 0.5 0.5 1.0\n O O6 1 0.04 0.52 0.65 1.0\n O O7 1 0.65 0.04 0.52 1.0\n O O8 1 0.52 0.65 0.04 1.0\n", + "zmatrix": "Ba\nAl 1 14.2\nAl 2 3.4 1 0\nB 2 4.2 3 180 1 90\nB 3 4.2 1 0 2 90\nO 2 1.8 4 65 3 137\nO 2 1.8 6 103 4 53\nO 2 1.8 6 103 7 -107\nO 2 1.7 3 0 8 68\nO 3 1.8 9 115 5 -145\nO 3 1.8 10 103 9 127\nO 3 1.8 11 103 10 -107", + "mbid": "mb-log-kvrh-02017", + "atom_sequences": "Ba Al Al B B O O O O O O O", + "atom_sequences_plusplus": "Ba Al Al B B O O O O O O O 8.81 8.81 8.81 33 33 33", + "crystal_text_llm": "8.8 8.8 8.8\n33 33 33\nBa\n0.00 0.00 0.00\nAl\n0.57 0.57 0.57\nAl\n0.43 0.43 0.43\nB\n0.74 0.74 0.74\nB\n0.26 0.26 0.26\nO\n0.48 0.96 0.35\nO\n0.35 0.48 0.96\nO\n0.96 0.35 0.48\nO\n0.50 0.50 0.50\nO\n0.04 0.52 0.65\nO\n0.65 0.04 0.52\nO\n0.52 0.65 0.04", + "slices": "Ba Al Al B B O O O O O O O 0 4 o - o 0 4 - o o 0 4 o o - 0 7 - - o 0 7 - o - 0 5 - - o 0 5 o - - 0 9 o - o 0 9 o o - 0 3 - - o 0 3 o - - 0 3 - o - 0 6 - o - 0 6 o - - 0 11 - o o 0 11 o - o 0 10 - o o 0 10 o o - 1 8 o o o 1 6 o o o 1 7 o o o 1 5 o o o 2 9 o o o 2 10 o o o 2 11 o o o 2 8 o o o 3 11 o o + 3 9 + o o 3 10 o + o 4 7 - o o 4 5 o - o 4 6 o o - " + }, + { + "local_env": "P-43m\nTa (1a) [Cu]1[S@]23[Cu][S@]45[Ta]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Ta]2[Cu]341(S2)S[Ta]4S3\nS (4e) [Cu]1[Ta]23S1([Cu]2)[Cu]3", + "composition": "Cu3S4Ta", + "cif_symmetrized": "data_TaCu3S4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 172.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n S S2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_TaCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 172.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "Ta\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.7 4 65 1 162\nS 5 4.1 2 49 4 -97\nS 5 4.1 6 60 2 60\nS 1 2.3 2 55 3 45", + "mbid": "mb-log-kvrh-02022", + "atom_sequences": "Ta Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Ta Cu Cu Cu S S S S 5.56 5.56 5.56 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nTa\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", + "slices": "Ta Cu Cu Cu S S S S 0 4 - - o 0 5 - o - 0 3 - o o 0 3 o o o 0 6 o - - 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 7 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 2 5 - o - 2 4 - o o 2 7 o o o 2 6 o o - 3 6 o - - 3 7 o o o 3 4 o - o 3 5 o o - " + }, + { + "local_env": "P6/mmm\nN (1a) [Li][N]([Li])([Li])[Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][N].[N]\nLi (2c) [Li][N]([Li])([Li])[Li].[Li]N([Li])[Li].[Li][N][Li].[Li]", + "composition": "Li3N", + "cif_symmetrized": "data_Li3N\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li3 N1'\n_cell_volume 44.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li3 N1'\n_cell_volume 44.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Li Li2 1 0.67 0.33 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 2 2.1 1 68\nN 1 1.9 2 47 3 -69", + "mbid": "mb-log-kvrh-02029", + "atom_sequences": "Li Li Li N", + "atom_sequences_plusplus": "Li Li Li N 3.65 3.65 3.89 90 90 120", + "crystal_text_llm": "3.7 3.7 3.9\n90 90 120\nLi\n0.00 0.00 0.50\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nN\n0.00 0.00 0.00", + "slices": "Li Li Li N 0 3 o o o 0 3 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o + o 1 3 o o o 1 3 + + o 2 3 o o o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pm-3m\nBa (1a) [Cd][Ba][Cd]1([Ba][Cd][Ba][Cd][Ba][Cd])[Ba][Cd][Ba][Cd][Ba]1.[Cd]\nCd (1b) [Cd][Ba][Cd][Ba][Cd@]12[Ba][Cd]3[Ba][Cd][Ba][Cd@]([Ba]1)([Ba]2)[Ba]3.[Cd]", + "composition": "BaCd", + "cif_symmetrized": "data_BaCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaCd\n_chemical_formula_sum 'Ba1 Cd1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_BaCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCd\n_chemical_formula_sum 'Ba1 Cd1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ba\nCd 1 3.7", + "mbid": "mb-log-kvrh-02040", + "atom_sequences": "Ba Cd", + "atom_sequences_plusplus": "Ba Cd 4.28 4.28 4.28 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50", + "slices": "Ba Cd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I-4\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nAl (1b) [Te][Al]([Te])([Te])[Te]\nAl (1d) [Te][Al]([Te])([Te])[Te]\nTe (4g) [Al][Te][Al].[Zn]", + "composition": "Al2Te4Zn", + "cif_symmetrized": "data_Al2ZnTe4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 11.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Al2ZnTe4\n_chemical_formula_sum 'Al4 Zn2 Te8'\n_cell_volume 444.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Al Al1 2 0.0 0.5 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n Te Te3 8 0.24 0.26 0.37 1.0\n", + "cif_p1": "data_Al2ZnTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.38\n_cell_angle_alpha 114.39\n_cell_angle_beta 114.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnTe4\n_chemical_formula_sum 'Al2 Zn1 Te4'\n_cell_volume 222.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.4 0.37 0.27 1.0\n Te Te4 1 0.11 0.6 0.73 1.0\n Te Te5 1 0.63 0.13 0.73 1.0\n Te Te6 1 0.87 0.89 0.27 1.0\n", + "zmatrix": "Al\nAl 1 4.3\nZn 1 4.3 2 61\nTe 1 2.7 2 37 3 40\nTe 1 2.7 4 106 3 61\nTe 4 4.0 5 62 3 -93\nTe 2 2.7 4 107 1 62", + "mbid": "mb-log-kvrh-02047", + "atom_sequences": "Al Al Zn Te Te Te Te", + "atom_sequences_plusplus": "Al Al Zn Te Te Te Te 6.09 6.09 7.38 114 114 90", + "crystal_text_llm": "6.1 6.1 7.4\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nTe\n0.40 0.37 0.27\nTe\n0.11 0.60 0.73\nTe\n0.63 0.13 0.73\nTe\n0.87 0.89 0.27", + "slices": "Al Al Zn Te Te Te Te 0 4 o o o 0 6 - o o 0 3 o o o 0 5 o + o 1 3 o o o 1 4 o o - 1 5 o o - 1 6 o o o 2 6 - - o 2 5 - o - 2 4 o - - 2 3 o o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Rh@@]123[Rh@]45[Rh@]63[Rh]378[Rh@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Pr]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh][B@]12[Rh@@]34[Rh@]51[Rh]123[Rh]4[Rh]51\nRh (3c) [B][Rh][B]", + "composition": "BPrRh3", + "cif_symmetrized": "data_PrBRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrBRh3\n_chemical_formula_sum 'Pr1 B1 Rh3'\n_cell_volume 78.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBRh3\n_chemical_formula_sum 'Pr1 B1 Rh3'\n_cell_volume 78.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Pr\nB 1 3.7\nRh 2 2.1 1 55\nRh 2 2.1 1 55 3 -120\nRh 2 2.1 1 55 3 120", + "mbid": "mb-log-kvrh-02051", + "atom_sequences": "Pr B Rh Rh Rh", + "atom_sequences_plusplus": "Pr B Rh Rh Rh 4.28 4.28 4.28 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nPr\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", + "slices": "Pr B Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P6_3/mmc\nRe (2d) [Ir]1234[Ir]567[Ir]891[Re]1%1045[Ir]45%11[Ir@@]%122[Ir@@]34[Ir@]27[Ir@]36[Ir@]48[Ir@]9%12[Ir]154[Ir]%10%1123\nIr (6h) [Ir]12345[Ir]678[Ir]9%103[Re]356[Ir@@]56[Re]%11%124[Ir]4%131[Ir]12%11[Re@@]95[Ir@@]%101[Ir@@]8%13[Re@]74[Ir@@]36%12", + "composition": "Ir6Re2", + "cif_symmetrized": "data_ReIr3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ReIr3\n_chemical_formula_sum 'Re2 Ir6'\n_cell_volume 116.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.33 0.67 0.75 1.0\n Ir Ir1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_ReIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReIr3\n_chemical_formula_sum 'Re2 Ir6'\n_cell_volume 116.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.75 1.0\n Re Re1 1 0.67 0.33 0.25 1.0\n Ir Ir2 1 0.17 0.33 0.25 1.0\n Ir Ir3 1 0.67 0.83 0.25 1.0\n Ir Ir4 1 0.17 0.83 0.25 1.0\n Ir Ir5 1 0.83 0.67 0.75 1.0\n Ir Ir6 1 0.33 0.17 0.75 1.0\n Ir Ir7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Re\nRe 1 3.9\nIr 1 2.7 2 46\nIr 1 2.7 3 61 2 55\nIr 1 2.7 4 61 3 -71\nIr 2 2.7 4 60 1 -56\nIr 2 2.7 3 60 6 56\nIr 2 2.7 6 61 7 -71", + "mbid": "mb-log-kvrh-02080", + "atom_sequences": "Re Re Ir Ir Ir Ir Ir Ir", + "atom_sequences_plusplus": "Re Re Ir Ir Ir Ir Ir Ir 5.54 5.54 4.4 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 120\nRe\n0.33 0.67 0.75\nRe\n0.67 0.33 0.25\nIr\n0.17 0.33 0.25\nIr\n0.67 0.83 0.25\nIr\n0.17 0.83 0.25\nIr\n0.83 0.67 0.75\nIr\n0.33 0.17 0.75\nIr\n0.83 0.17 0.75", + "slices": "Re Re Ir Ir Ir Ir Ir Ir 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Rb][Rb].[Cr].[Rb]", + "composition": "CrO2Rb", + "cif_symmetrized": "data_RbCrO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 18.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural RbCrO2\n_chemical_formula_sum 'Rb3 Cr3 O6'\n_cell_volume 163.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.0 1.0\n Cr Cr1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_RbCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 6.53\n_cell_angle_alpha 28.12\n_cell_angle_beta 28.12\n_cell_angle_gamma 28.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrO2\n_chemical_formula_sum 'Rb1 Cr1 O2'\n_cell_volume 54.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.22 0.22 1.0\n O O3 1 0.78 0.78 0.78 1.0\n", + "zmatrix": "Rb\nCr 1 9.4\nO 1 4.1 2 0\nO 2 5.3 3 180 1 90", + "mbid": "mb-log-kvrh-02085", + "atom_sequences": "Rb Cr O O", + "atom_sequences_plusplus": "Rb Cr O O 6.53 6.53 6.53 28 28 28", + "crystal_text_llm": "6.5 6.5 6.5\n28 28 28\nRb\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.22 0.22 0.22\nO\n0.78 0.78 0.78", + "slices": "Rb Cr O O 0 2 o - o 0 2 - o o 0 2 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Si]1234[Tb]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Tb]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Tb]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Tb]12[Rh]2%10%11[Si]%12468[Rh]41%10[Tb]35[Rh]%11%124[Tb]792\nRh (3g) [Tb]1[Si]234[Tb][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Tb][Si]38([Rh]5[Rh]613)[Tb]2", + "composition": "Rh3Si2Tb", + "cif_symmetrized": "data_TbSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbSi2Rh3\n_chemical_formula_sum 'Tb1 Si2 Rh3'\n_cell_volume 97.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSi2Rh3\n_chemical_formula_sum 'Tb1 Si2 Rh3'\n_cell_volume 97.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.67 0.33 0.0 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.5 0.5 1.0\n Rh Rh5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.2\nSi 2 3.2 1 60\nRh 2 2.4 1 71 3 -127\nRh 2 2.4 3 49 4 37\nRh 3 2.4 5 69 1 -76", + "mbid": "mb-log-kvrh-02087", + "atom_sequences": "Tb Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Tb Si Si Rh Rh Rh 5.53 5.53 3.68 90 90 120", + "crystal_text_llm": "5.5 5.5 3.7\n90 90 120\nTb\n0.00 0.00 0.00\nSi\n0.33 0.67 0.00\nSi\n0.67 0.33 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50", + "slices": "Tb Si Si Rh Rh Rh 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 1 4 o o - 1 4 o o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 + o - 2 3 + o o 3 5 - o o 3 5 o + o 3 4 - o o 3 4 o o o 4 5 o + o 4 5 o o o " + }, + { + "local_env": "P-6m2\nRh (1a) [Li][Rh]1([Li])[Rh]=[Rh][Rh]=[Rh][Rh]1([Li])[Li].[Li][Rh][Li]\nLi (1d) [Rh]1[Rh][Rh]1.[Li][Rh]1([Li])[Rh]([Rh]1([Li])[Li])([Li])([Li])[Li]", + "composition": "LiRh", + "cif_symmetrized": "data_LiRh\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.68\n_cell_length_b 2.68\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiRh\n_chemical_formula_sum 'Li1 Rh1'\n_cell_volume 27.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.68\n_cell_length_b 2.68\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRh\n_chemical_formula_sum 'Li1 Rh1'\n_cell_volume 27.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nRh 1 2.7", + "mbid": "mb-log-kvrh-02091", + "atom_sequences": "Li Rh", + "atom_sequences_plusplus": "Li Rh 2.68 2.68 4.36 90 90 120", + "crystal_text_llm": "2.7 2.7 4.4\n90 90 120\nLi\n0.33 0.67 0.50\nRh\n0.00 0.00 0.00", + "slices": "Li Rh 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "R-3m\nTm (1a) [O][Tm]([O])([O])([O])([O])[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Tm]O[Tm].[Na][Na].[Na].[Tm]", + "composition": "NaO2Tm", + "cif_symmetrized": "data_NaTmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 16.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaTmO2\n_chemical_formula_sum 'Na3 Tm3 O6'\n_cell_volume 163.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Tm Tm1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 5.89\n_cell_length_c 3.36\n_cell_angle_alpha 106.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTmO2\n_chemical_formula_sum 'Na1 Tm1 O2'\n_cell_volume 54.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tm Tm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", + "zmatrix": "Na\nTm 1 3.4\nO 1 2.5 2 95\nO 1 2.5 2 85 3 -180", + "mbid": "mb-log-kvrh-02095", + "atom_sequences": "Na Tm O O", + "atom_sequences_plusplus": "Na Tm O O 3.36 5.89 3.36 106 60 106", + "crystal_text_llm": "3.4 5.9 3.4\n106 60 106\nNa\n0.50 0.50 0.50\nTm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", + "slices": "Na Tm O O 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o o 0 2 o o + 0 2 + o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pt]345[Ga]6[Pt@]72[Ga]2[Pt@@]81[Ti@@]14[Ti@@]45[Ti@]57[Pt@]76[Ga]3[Pt@@]31[Ga]8[Pt]245[Ga]73\nGa (2c) [Pt]12[Ti@]34[Pt]567[Ti@]82[Pt]29%10[Ti@]%111[Pt]13([Ti@]45[Pt]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nPt (2d) [Ti]1[Ti]2[Ga]1[Pt]1345[Ga]2[Ti]1[Ti][Ga]3[Ti]12[Ga]4[Ti]2[Ga]51", + "composition": "Ga2Pt2Ti2", + "cif_symmetrized": "data_TiGaPt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiGaPt\n_chemical_formula_sum 'Ti2 Ga2 Pt2'\n_cell_volume 93.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n Pt Pt2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiGaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPt\n_chemical_formula_sum 'Ti2 Ga2 Pt2'\n_cell_volume 93.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n Pt Pt4 1 0.33 0.67 0.75 1.0\n Pt Pt5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nGa 2 2.9 1 62\nGa 2 2.9 3 81 1 129\nPt 4 2.5 3 47 2 -90\nPt 3 2.5 4 47 1 -50", + "mbid": "mb-log-kvrh-02096", + "atom_sequences": "Ti Ti Ga Ga Pt Pt", + "atom_sequences_plusplus": "Ti Ti Ga Ga Pt Pt 4.42 4.42 5.52 90 90 120", + "crystal_text_llm": "4.4 4.4 5.5\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", + "slices": "Ti Ti Ga Ga Pt Pt 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "I2_13\nK (4a) [O][K].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [K][Sn]O[Sn][K]", + "composition": "K4O6Sn4", + "cif_symmetrized": "data_K2Sn2O3\n_symmetry_space_group_name_H-M I2_13\n_cell_length_a 8.51\n_cell_length_b 8.51\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 199\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K8 Sn8 O12'\n_cell_volume 617.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z, -x, -y+1/2'\n 7 '-z+1/2, x, -y'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y+1/2, z, -x'\n 11 '-y, -z+1/2, x'\n 12 'y+1/2, -z+1/2, -x'\n 13 'x+1/2, y+1/2, z+1/2'\n 14 '-x+1/2, -y, z+1/2'\n 15 'x+1/2, -y+1/2, -z'\n 16 '-x+1/2, y, -z'\n 17 'z+1/2, x+1/2, y+1/2'\n 18 'z+1/2, -x+1/2, -y'\n 19 '-z, x+1/2, -y+1/2'\n 20 '-z, -x+1/2, y'\n 21 'y+1/2, z+1/2, x+1/2'\n 22 '-y, z+1/2, -x+1/2'\n 23 '-y+1/2, -z, x+1/2'\n 24 'y, -z, -x+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.24 0.24 0.24 1.0\n Sn Sn1 8 0.01 0.01 0.01 1.0\n O O2 12 0.0 0.25 0.98 1.0\n", + "cif_p1": "data_K2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 7.37\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K4 Sn4 O6'\n_cell_volume 308.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.48 0.5 0.0 1.0\n K K7 1 0.02 0.02 0.02 1.0\n K K8 1 0.0 0.48 0.5 1.0\n K K9 1 0.5 0.0 0.48 1.0\n Sn Sn10 1 0.5 0.0 0.01 1.0\n Sn Sn11 1 0.0 0.01 0.5 1.0\n Sn Sn12 1 0.49 0.49 0.49 1.0\n Sn Sn13 1 0.01 0.5 0.0 1.0\n O O0 1 0.75 0.98 0.23 1.0\n O O1 1 0.25 0.52 0.27 1.0\n O O2 1 0.98 0.23 0.75 1.0\n O O3 1 0.23 0.75 0.98 1.0\n O O4 1 0.27 0.25 0.52 1.0\n O O5 1 0.52 0.27 0.25 1.0\n", + "zmatrix": "K\nK 1 4.1\nK 2 4.1 1 92\nK 2 4.1 3 92 1 92\nSn 4 3.5 2 56 1 -46\nSn 3 3.5 2 56 4 -46\nSn 2 3.5 4 56 1 -46\nSn 1 3.5 2 56 3 -46\nO 1 2.9 8 95 7 -93\nO 8 2.1 7 6 3 46\nO 4 2.9 5 95 7 -93\nO 3 2.9 6 95 7 -93\nO 6 2.1 7 6 4 46\nO 5 2.1 7 6 1 46", + "mbid": "mb-log-kvrh-02105", + "atom_sequences": "K K K K Sn Sn Sn Sn O O O O O O", + "atom_sequences_plusplus": "K K K K Sn Sn Sn Sn O O O O O O 7.37 7.37 7.37 109 109 109", + "crystal_text_llm": "7.4 7.4 7.4\n109 109 109\nK\n0.48 0.50 0.00\nK\n0.02 0.02 0.02\nK\n0.00 0.48 0.50\nK\n0.50 0.00 0.48\nSn\n0.50 0.00 0.01\nSn\n0.00 0.01 0.50\nSn\n0.49 0.49 0.49\nSn\n0.01 0.50 0.00\nO\n0.75 0.98 0.23\nO\n0.25 0.52 0.27\nO\n0.98 0.23 0.75\nO\n0.23 0.75 0.98\nO\n0.27 0.25 0.52\nO\n0.52 0.27 0.25", + "slices": "K K K K Sn Sn Sn Sn O O O O O O 0 12 o o - 0 10 - o - 0 11 o o - 0 9 o o o 0 7 o o o 0 13 o o o 0 8 o o o 1 8 - - o 1 10 - o - 1 9 o o o 1 11 o - - 1 13 o o o 1 12 o o o 1 6 o o o 2 13 - o o 2 8 - - o 2 12 o o o 2 5 o o o 2 10 - o o 2 9 o o o 2 11 o o o 3 11 o - - 3 9 o - o 3 13 o o o 3 12 o o o 3 8 o - o 3 4 o o o 3 10 o o o 4 11 o - - 4 13 o o o 4 8 o - o 5 8 - - o 5 10 - o o 5 12 o o o 6 12 o o o 6 9 o o o 6 13 o o o 7 10 - o - 7 11 o o - 7 9 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]3C42[Nb]1[Nb]4[Nb]3\nSn (2d) [Sn]1[Nb]23[Sn][Nb]41[Nb]156[Nb]784[Sn][Nb]42([Nb]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nNb (4f) [C][Nb]([Sn])([Sn])([Sn])([C])[C]", + "composition": "C2Nb4Sn2", + "cif_symmetrized": "data_Nb2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb2SnC\n_chemical_formula_sum 'Nb4 Sn2 C2'\n_cell_volume 129.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2SnC\n_chemical_formula_sum 'Nb4 Sn2 C2'\n_cell_volume 129.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.33 0.67 0.08 1.0\n Nb Nb3 1 0.33 0.67 0.42 1.0\n Nb Nb4 1 0.67 0.33 0.58 1.0\n Nb Nb5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Nb\nNb 1 4.6\nNb 2 3.0 1 140\nNb 3 4.6 2 140 1 180\nSn 4 3.0 3 39 2 0\nSn 1 3.0 2 39 3 0\nC 1 2.2 6 98 2 -132\nC 3 2.2 2 48 6 -90", + "mbid": "mb-log-kvrh-02124", + "atom_sequences": "Nb Nb Nb Nb Sn Sn C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb Sn Sn C C 3.28 3.28 13.87 90 90 120", + "crystal_text_llm": "3.3 3.3 13.9\n90 90 120\nNb\n0.33 0.67 0.08\nNb\n0.33 0.67 0.42\nNb\n0.67 0.33 0.58\nNb\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Nb Nb Nb Nb Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pnma\nMg (4c) [Mg]1[Sn@]23[Sr][Sn@]41[Mg][Sn@@]1([Mg]2)[Sr][Sn@@]([Sr]3)([Sr]4)[Sr]1.[Sr]\nSn (4c) [Sr]1[Sr][Sr][Mg][Sn]2([Mg][Sr]1)[Mg][Sr][Mg]2\nSr (4c) [Sr][Sn]1[Mg][Sn]2[Mg][Sn]3[Mg][Sn@@]4([Mg]1)[Sr][Sn@]([Mg]2)([Sr]4)[Mg]3", + "composition": "Mg4Sn4Sr4", + "cif_symmetrized": "data_SrMgSn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.24\n_cell_length_b 4.9\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrMgSn\n_chemical_formula_sum 'Sr4 Mg4 Sn4'\n_cell_volume 361.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.01 0.25 0.19 1.0\n Mg Mg1 4 0.15 0.25 0.57 1.0\n Sn Sn2 4 0.22 0.75 0.39 1.0\n", + "cif_p1": "data_SrMgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 8.24\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSn\n_chemical_formula_sum 'Sr4 Mg4 Sn4'\n_cell_volume 361.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.75 0.99 0.19 1.0\n Sr Sr5 1 0.25 0.51 0.69 1.0\n Sr Sr6 1 0.25 0.01 0.81 1.0\n Sr Sr7 1 0.75 0.49 0.31 1.0\n Mg Mg0 1 0.75 0.35 0.93 1.0\n Mg Mg1 1 0.25 0.65 0.07 1.0\n Mg Mg2 1 0.75 0.85 0.57 1.0\n Mg Mg3 1 0.25 0.15 0.43 1.0\n Sn Sn8 1 0.25 0.78 0.39 1.0\n Sn Sn9 1 0.25 0.28 0.11 1.0\n Sn Sn10 1 0.75 0.72 0.89 1.0\n Sn Sn11 1 0.75 0.22 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 6.4\nSr 2 4.3 1 140\nSr 2 4.2 1 41 3 0\nMg 2 3.5 3 59 4 -89\nMg 4 3.5 1 59 2 89\nMg 1 3.6 4 57 2 37\nMg 3 3.6 2 57 4 -37\nSn 7 3.0 6 28 2 -53\nSn 6 3.1 8 32 4 110\nSn 5 3.1 7 32 2 -110\nSn 8 3.0 5 28 4 53", + "mbid": "mb-log-kvrh-02135", + "atom_sequences": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn 4.9 8.24 8.94 90 90 90", + "crystal_text_llm": "4.9 8.2 8.9\n90 90 90\nSr\n0.75 0.99 0.19\nSr\n0.25 0.51 0.69\nSr\n0.25 0.01 0.81\nSr\n0.75 0.49 0.31\nMg\n0.75 0.35 0.93\nMg\n0.25 0.65 0.07\nMg\n0.75 0.85 0.57\nMg\n0.25 0.15 0.43\nSn\n0.25 0.78 0.39\nSn\n0.25 0.28 0.11\nSn\n0.75 0.72 0.89\nSn\n0.75 0.22 0.61", + "slices": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn 0 5 o o o 0 5 + o o 0 8 o o o 0 8 + o o 0 9 o + o 0 9 + + o 0 2 o + - 0 2 + + - 0 7 o + o 0 7 + + o 0 10 o o - 0 6 o o o 0 4 o + - 0 11 o + o 1 11 - o o 1 11 o o o 1 3 - o o 1 3 o o o 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 10 - o o 1 10 o o o 1 7 o o o 1 9 o o + 1 8 o o o 1 5 o o + 2 6 - - o 2 6 o - o 2 10 - - o 2 10 o - o 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 8 o - o 2 5 o - + 2 7 o o o 2 9 o o + 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o - 3 11 o o o 3 10 o o - 3 6 o o o 4 9 o o + 4 9 + o + 4 5 o o + 4 5 + o + 4 11 o o o 4 10 o o o 5 10 - o - 5 10 o o - 5 9 o o o 5 8 o o o 6 8 o o o 6 8 + o o 6 7 o + o 6 7 + + o 6 10 o o o 6 11 o + o 7 11 - o o 7 11 o o o 7 8 o - o 7 9 o o o " + }, + { + "local_env": "Immm\nO (1a) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nCu (1d) [O][Cu]([O])([O])[O]\nSr (2j) [O][Sr][O].[O].[O].[O].[O].[O]\nO (2j) [Sr]O[Cu]12([Sr][Sr]2)[Sr][Sr]1", + "composition": "CuO3Sr2", + "cif_symmetrized": "data_Sr2CuO3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.55\n_cell_length_b 3.97\n_cell_length_c 12.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sr2CuO3\n_chemical_formula_sum 'Sr4 Cu2 O6'\n_cell_volume 178.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.35 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.5 0.15 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr2CuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.97\n_cell_length_c 6.88\n_cell_angle_alpha 106.78\n_cell_angle_beta 104.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CuO3\n_chemical_formula_sum 'Sr2 Cu1 O3'\n_cell_volume 89.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.65 0.15 0.29 1.0\n Sr Sr5 1 0.35 0.85 0.71 1.0\n Cu Cu3 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.0 0.0 1.0\n O O1 1 0.85 0.35 0.69 1.0\n O O2 1 0.15 0.65 0.31 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nCu 1 3.3 2 80\nO 3 2.0 1 52 2 -123\nO 1 2.5 2 45 4 -148\nO 3 2.0 2 0 1 18", + "mbid": "mb-log-kvrh-02144", + "atom_sequences": "Sr Sr Cu O O O", + "atom_sequences_plusplus": "Sr Sr Cu O O O 3.55 3.97 6.88 106 104 90", + "crystal_text_llm": "3.5 4.0 6.9\n106 104 90\nSr\n0.65 0.15 0.29\nSr\n0.35 0.85 0.71\nCu\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.85 0.35 0.69\nO\n0.15 0.65 0.31", + "slices": "Sr Sr Cu O O O 0 3 o o o 0 3 + o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 4 o o o 1 5 o o o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 3 o + + 1 3 + + + 2 4 - o - 2 3 o + o 2 3 o o o 2 5 o o o " + }, + { + "local_env": "Pnma\nPb (4b) Br[Pb](Br)(Br)Br.[Br].[Br]\nCs (4c) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (4c) Br[Pb].[Cs].[Cs].[Pb]\nBr (8d) Br[Pb].[Cs].[Cs].[Cs].[Pb]", + "composition": "Br12Cs4Pb4", + "cif_symmetrized": "data_CsPbBr3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.43\n_cell_length_b 12.01\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsPbBr3\n_chemical_formula_sum 'Cs4 Pb4 Br12'\n_cell_volume 847.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.03 0.75 0.01 1.0\n Pb Pb1 4 0.0 0.0 0.5 1.0\n Br Br2 8 0.21 0.03 0.79 1.0\n Br Br3 4 0.01 0.25 0.45 1.0\n", + "cif_p1": "data_CsPbBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.37\n_cell_length_b 8.43\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPbBr3\n_chemical_formula_sum 'Cs4 Pb4 Br12'\n_cell_volume 847.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.51 0.47 0.25 1.0\n Cs Cs1 1 0.01 0.03 0.75 1.0\n Cs Cs2 1 0.99 0.97 0.25 1.0\n Cs Cs3 1 0.49 0.53 0.75 1.0\n Pb Pb4 1 0.5 0.0 0.5 1.0\n Pb Pb5 1 0.0 0.5 0.0 1.0\n Pb Pb6 1 0.0 0.5 0.5 1.0\n Pb Pb7 1 0.5 0.0 0.0 1.0\n Br Br8 1 0.55 0.99 0.75 1.0\n Br Br9 1 0.05 0.51 0.25 1.0\n Br Br10 1 0.79 0.21 0.03 1.0\n Br Br11 1 0.21 0.79 0.97 1.0\n Br Br12 1 0.29 0.29 0.97 1.0\n Br Br13 1 0.71 0.71 0.03 1.0\n Br Br14 1 0.29 0.29 0.53 1.0\n Br Br15 1 0.71 0.71 0.47 1.0\n Br Br16 1 0.21 0.79 0.53 1.0\n Br Br17 1 0.79 0.21 0.47 1.0\n Br Br18 1 0.95 0.49 0.75 1.0\n Br Br19 1 0.45 0.01 0.25 1.0\n", + "zmatrix": "Cs\nCs 1 8.2\nCs 1 5.8 2 133\nCs 2 5.8 1 47 3 0\nPb 1 5.0 2 36 4 95\nPb 1 5.2 5 112 3 -175\nPb 2 5.0 4 56 1 -47\nPb 1 5.0 6 71 5 64\nBr 4 3.9 7 99 3 59\nBr 7 3.0 6 8 1 11\nBr 8 3.0 1 58 5 -109\nBr 4 4.2 9 63 7 -82\nBr 4 3.7 2 46 12 55\nBr 1 3.7 3 46 11 -55\nBr 7 3.0 5 12 4 14\nBr 1 3.7 4 41 3 0\nBr 7 3.0 4 56 15 -129\nBr 5 3.0 1 58 16 -46\nBr 4 3.9 16 66 18 65\nBr 5 3.0 8 8 1 84", + "mbid": "mb-log-kvrh-02158", + "atom_sequences": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br 8.37 8.43 12.01 90 90 90", + "crystal_text_llm": "8.4 8.4 12.0\n90 90 90\nCs\n0.51 0.47 0.25\nCs\n0.01 0.03 0.75\nCs\n0.99 0.97 0.25\nCs\n0.49 0.53 0.75\nPb\n0.50 0.00 0.50\nPb\n0.00 0.50 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.00 0.00\nBr\n0.55 0.99 0.75\nBr\n0.05 0.51 0.25\nBr\n0.79 0.21 0.03\nBr\n0.21 0.79 0.97\nBr\n0.29 0.29 0.97\nBr\n0.71 0.71 0.03\nBr\n0.29 0.29 0.53\nBr\n0.71 0.71 0.47\nBr\n0.21 0.79 0.53\nBr\n0.79 0.21 0.47\nBr\n0.95 0.49 0.75\nBr\n0.45 0.01 0.25", + "slices": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br 0 12 o o - 0 19 o o o 0 19 o + o 0 14 o o o 0 9 o o o 0 9 + o o 0 10 o o o 0 17 o o o 0 13 o o o 0 15 o o o 1 18 - - o 1 18 - o o 1 8 - - o 1 8 o - o 1 17 - o o 1 10 - o + 1 16 o - o 1 11 o - o 1 14 o o o 1 12 o o o 2 13 o o o 2 15 o o o 2 10 o + o 2 19 o + o 2 19 + + o 2 17 o + o 2 11 + o - 2 16 + o o 2 9 + o o 2 9 + + o 3 14 o o o 3 12 o o o 3 18 - o o 3 18 o o o 3 16 o o o 3 11 o o o 3 8 o - o 3 8 o o o 3 15 o o o 3 13 o o + 4 16 o - o 4 19 o o o 4 14 o o o 4 15 o - o 4 8 o - o 4 17 o o o 5 18 - o - 5 10 - o o 5 13 - o o 5 12 o o - 5 11 o o - 5 9 o o o 6 17 - o o 6 18 - o o 6 15 - o o 6 14 o o o 6 9 o o o 6 16 o o o 7 11 o - - 7 12 o o - 7 19 o o o 7 8 o - - 7 13 o - o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nSm (1a) P12[Ni@]34[Ni@]51[Ni@]16[Ni@]73[P@]34[Sm]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Sm]P56([Sm]2)[Ni]2784P41([Sm]P8([Ni]32)([Sm]4)[Ni]6)[Ni]57\nP (2e) [Sm]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Sm]452[P@@]1([Sm@@]784)[Sm@]635", + "composition": "Ni2P2Sm", + "cif_symmetrized": "data_Sm(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm(NiP)2\n_chemical_formula_sum 'Sm2 Ni4 P4'\n_cell_volume 145.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Sm(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.49\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(NiP)2\n_chemical_formula_sum 'Sm1 Ni2 P2'\n_cell_volume 72.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.37 0.37 0.75 1.0\n P P4 1 0.63 0.63 0.25 1.0\n", + "zmatrix": "Sm\nNi 1 3.1\nNi 2 2.8 1 63\nP 3 2.3 2 53 1 100\nP 2 2.3 3 53 1 80", + "mbid": "mb-log-kvrh-02165", + "atom_sequences": "Sm Ni Ni P P", + "atom_sequences_plusplus": "Sm Ni Ni P P 3.92 3.92 5.49 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 89\nSm\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.37 0.37 0.75\nP\n0.63 0.63 0.25", + "slices": "Sm Ni Ni P P 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P-3m1\nSe (1a) [N]1[Hf@]23[Se][Hf@]45[N][Hf@]67[Se][Hf@]81[N][Hf]([N]2)([Se]5)([Se]6)[Se][Hf]([Se]3)([Se]8)([N]4)[N]7\nN (2d) [Hf][N]([Hf])([Hf])[Hf]\nHf (2d) [N][Hf]([Se])([Se])([N])([N])[N].[Se]", + "composition": "Hf2N2Se", + "cif_symmetrized": "data_Hf2SeN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Hf2SeN2\n_chemical_formula_sum 'Hf2 Se1 N2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.33 0.67 0.31 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Hf2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SeN2\n_chemical_formula_sum 'Hf2 Se1 N2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.69 1.0\n Hf Hf1 1 0.33 0.67 0.31 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.37 1.0\n N N4 1 0.33 0.67 0.63 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nSe 2 2.9 1 108\nN 2 2.1 1 40 3 -41\nN 1 2.1 2 40 4 180", + "mbid": "mb-log-kvrh-02167", + "atom_sequences": "Hf Hf Se N N", + "atom_sequences_plusplus": "Hf Hf Se N N 3.62 3.62 6.66 90 90 120", + "crystal_text_llm": "3.6 3.6 6.7\n90 90 119\nHf\n0.67 0.33 0.69\nHf\n0.33 0.67 0.31\nSe\n0.00 0.00 0.00\nN\n0.67 0.33 0.37\nN\n0.33 0.67 0.63", + "slices": "Hf Hf Se N N 0 4 o - o 0 4 o o o 0 4 + o o 0 3 o o o 0 2 + + + 0 2 + o + 0 2 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 4 - - - 2 4 o - - 2 4 o o - 2 3 - - o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/mmm\nTm (1a) [O][Tm]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Br].[Br].[Br].[Br].[Br].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Tm]2O[Bi]3O[Tm]1O[Bi](O2)O3", + "composition": "Bi2BrO4Tm", + "cif_symmetrized": "data_TmBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TmBi2BrO4\n_chemical_formula_sum 'Tm1 Bi2 Br1 O4'\n_cell_volume 140.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_TmBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmBi2BrO4\n_chemical_formula_sum 'Tm1 Bi2 Br1 O4'\n_cell_volume 140.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Bi Bi5 1 0.5 0.5 0.73 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.0 0.5 0.85 1.0\n O O2 1 0.5 0.0 0.15 1.0\n O O6 1 0.5 0.0 0.85 1.0\n", + "zmatrix": "Tm\nBi 1 3.7\nBi 2 4.3 1 132\nBr 3 3.5 2 52 1 0\nO 2 2.3 1 38 4 -87\nO 3 2.3 4 80 2 142\nO 2 2.3 1 38 5 173\nO 3 2.3 6 75 4 -82", + "mbid": "mb-log-kvrh-02168", + "atom_sequences": "Tm Bi Bi Br O O O O", + "atom_sequences_plusplus": "Tm Bi Bi Br O O O O 3.89 3.89 9.26 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nTm\n0.00 0.00 0.00\nBi\n0.50 0.50 0.27\nBi\n0.50 0.50 0.73\nBr\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.00 0.50 0.85\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85", + "slices": "Tm Bi Bi Br O O O O 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 0 5 o - - 0 5 o o - 0 4 o - o 0 4 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 5 o - o 3 5 o o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o 4 5 o o - 5 7 - o o 5 7 - + o 5 7 o o o 5 7 o + o 6 7 o o - " + }, + { + "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ga][N][Sr]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "Ga2N6Sr6", + "cif_symmetrized": "data_Sr3GaN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.63\n_cell_length_b 7.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3GaN3\n_chemical_formula_sum 'Sr6 Ga2 N6'\n_cell_volume 274.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.07 0.36 0.75 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n N N2 6 0.1 0.4 0.25 1.0\n", + "cif_p1": "data_Sr3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.63\n_cell_length_b 7.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3GaN3\n_chemical_formula_sum 'Sr6 Ga2 N6'\n_cell_volume 274.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.64 0.71 0.75 1.0\n Sr Sr9 1 0.93 0.64 0.25 1.0\n Sr Sr10 1 0.71 0.07 0.25 1.0\n Sr Sr11 1 0.29 0.93 0.75 1.0\n Sr Sr12 1 0.07 0.36 0.75 1.0\n Sr Sr13 1 0.36 0.29 0.25 1.0\n Ga Ga6 1 0.33 0.67 0.25 1.0\n Ga Ga7 1 0.67 0.33 0.75 1.0\n N N0 1 0.9 0.6 0.75 1.0\n N N1 1 0.31 0.9 0.25 1.0\n N N2 1 0.6 0.69 0.25 1.0\n N N3 1 0.4 0.31 0.75 1.0\n N N4 1 0.69 0.1 0.75 1.0\n N N5 1 0.1 0.4 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nSr 2 3.8 1 103\nSr 1 3.8 2 132 3 -119\nSr 4 3.8 1 60 2 100\nSr 5 3.7 3 25 2 68\nGa 6 3.0 4 28 5 137\nGa 1 3.0 3 28 2 -137\nN 8 1.9 1 58 2 57\nN 7 1.9 4 51 1 -140\nN 7 1.9 6 62 2 0\nN 8 1.9 1 62 5 0\nN 8 1.9 3 51 12 113\nN 7 1.9 6 58 5 -57", + "mbid": "mb-log-kvrh-02172", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N 7.63 7.63 5.45 90 90 120", + "crystal_text_llm": "7.6 7.6 5.4\n90 90 119\nSr\n0.64 0.71 0.75\nSr\n0.93 0.64 0.25\nSr\n0.71 0.07 0.25\nSr\n0.29 0.93 0.75\nSr\n0.07 0.36 0.75\nSr\n0.36 0.29 0.25\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nN\n0.90 0.60 0.75\nN\n0.31 0.90 0.25\nN\n0.60 0.69 0.25\nN\n0.40 0.31 0.75\nN\n0.69 0.10 0.75\nN\n0.10 0.40 0.25", + "slices": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N 0 10 o o o 0 10 o o + 0 11 o o o 0 12 o + o 0 8 o o o 0 7 o o o 1 8 o o - 1 8 o o o 1 10 o o o 1 13 + o o 1 9 + o o 1 6 + o o 2 9 o - o 2 6 o - o 2 12 o o - 2 12 o o o 2 10 o - o 2 13 + o o 3 8 - o o 3 11 o + o 3 9 o o o 3 9 o o + 3 12 o + o 3 7 o + o 4 12 - o o 4 7 - o o 4 8 - o o 4 11 o o o 4 13 o o o 4 13 o o + 5 13 o o o 5 6 o o o 5 9 o - o 5 11 o o - 5 11 o o o 5 10 o o o 6 13 o o o 6 9 o o o 6 10 o o o 7 11 o o o 7 12 o o o 7 8 o o o " + }, + { + "local_env": "Pnma\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br]\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br].[Br].[Sr]\nSr (4c) Br[Sr]Br.[Br].[Br].[Br].[Br].[Br]", + "composition": "Br8Sr4", + "cif_symmetrized": "data_SrBr2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.53\n_cell_length_b 4.8\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrBr2\n_chemical_formula_sum 'Sr4 Br8'\n_cell_volume 437.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.17 0.75 0.87 1.0\n Br Br1 4 0.11 0.25 0.12 1.0\n Br Br2 4 0.13 0.25 0.63 1.0\n", + "cif_p1": "data_SrBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 7.91\n_cell_length_c 11.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBr2\n_chemical_formula_sum 'Sr4 Br8'\n_cell_volume 437.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.83 1.0\n Sr Sr1 1 0.75 0.87 0.17 1.0\n Sr Sr2 1 0.25 0.37 0.33 1.0\n Sr Sr3 1 0.75 0.63 0.67 1.0\n Br Br4 1 0.75 0.62 0.39 1.0\n Br Br5 1 0.25 0.38 0.61 1.0\n Br Br6 1 0.25 0.63 0.13 1.0\n Br Br7 1 0.25 0.12 0.11 1.0\n Br Br8 1 0.25 0.87 0.63 1.0\n Br Br9 1 0.75 0.37 0.87 1.0\n Br Br10 1 0.75 0.88 0.89 1.0\n Br Br11 1 0.75 0.13 0.37 1.0\n", + "zmatrix": "Sr\nSr 1 9.9\nSr 2 5.0 1 29\nSr 3 5.0 1 53 2 0\nBr 3 3.2 4 39 2 18\nBr 4 3.2 3 39 1 -18\nBr 2 3.1 3 36 5 -175\nBr 3 3.2 7 79 5 -129\nBr 4 3.1 6 77 5 85\nBr 1 3.1 4 36 6 175\nBr 4 3.2 9 75 10 -67\nBr 3 3.1 8 75 5 -62", + "mbid": "mb-log-kvrh-02176", + "atom_sequences": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br 4.8 7.91 11.53 90 90 90", + "crystal_text_llm": "4.8 7.9 11.5\n90 90 90\nSr\n0.25 0.13 0.83\nSr\n0.75 0.87 0.17\nSr\n0.25 0.37 0.33\nSr\n0.75 0.63 0.67\nBr\n0.75 0.62 0.39\nBr\n0.25 0.38 0.61\nBr\n0.25 0.63 0.13\nBr\n0.25 0.12 0.11\nBr\n0.25 0.87 0.63\nBr\n0.75 0.37 0.87\nBr\n0.75 0.88 0.89\nBr\n0.75 0.13 0.37", + "slices": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br 0 10 - - o 0 10 o - o 0 9 - o o 0 9 o o o 0 8 o - o 0 7 o o + 0 5 o o o 1 6 o o o 1 6 + o o 1 7 o + o 1 7 + + o 1 4 o o o 1 10 o o - 1 11 o + o 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o o 3 9 o o o 3 10 o o o 4 6 o o o 4 6 + o o 4 11 o o o 5 9 - o o 5 9 o o o 5 8 o o o 6 7 o + o 7 11 - o o 7 11 o o o 8 10 o o o 8 10 - o o 9 10 o - o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Si]3[Os]456[Os]783[Y]39%104[Os]4%111[Os@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Y][Os]12([Y])([Si][Y][Si]1)[Si][Y][Si]2\nSi (2e) [Y]1[Os]234[Os]561[Si]172[Os]284[Y@@]43[Si@@]37[Y@@]75[Os]612[Y]8437", + "composition": "Os2Si2Y", + "cif_symmetrized": "data_Y(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiOs)2\n_chemical_formula_sum 'Y2 Si4 Os4'\n_cell_volume 169.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.66\n_cell_angle_alpha 111.73\n_cell_angle_beta 111.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiOs)2\n_chemical_formula_sum 'Y1 Si2 Os2'\n_cell_volume 84.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Os Os3 1 0.75 0.25 0.5 1.0\n Os Os4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.6\nSi 1 3.2 2 67\nOs 2 2.4 3 38 1 90\nOs 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-02179", + "atom_sequences": "Y Si Si Os Os", + "atom_sequences_plusplus": "Y Si Si Os Os 4.19 4.19 5.66 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 89\nY\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", + "slices": "Y Si Si Os Os 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P4/mbm\nO (2a) [Re]O[Re]\nRe (2b) [O][Re]([O])([O])([O])([O])[O]\nO (4h) [Re]O[Re]", + "composition": "O6Re2", + "cif_symmetrized": "data_ReO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.36\n_cell_length_b 5.36\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 109.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.5 1.0\n O O1 4 0.24 0.74 0.5 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.36\n_cell_length_c 5.36\n_cell_angle_alpha 90.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 109.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re3 1 0.5 0.5 0.5 1.0\n Re Re4 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.24 0.74 1.0\n O O1 1 0.5 0.74 0.76 1.0\n O O2 1 0.5 0.26 0.24 1.0\n O O5 1 0.5 0.76 0.26 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.0 0.0 1.0 1.0\n", + "zmatrix": "Re\nRe 1 3.8\nO 1 1.9 2 177\nO 1 1.9 3 90 2 -180\nO 1 1.9 3 90 4 180\nO 1 1.9 2 3 5 180\nO 1 1.9 4 90 3 90\nO 3 2.7 7 90 1 176", + "mbid": "mb-log-kvrh-02180", + "atom_sequences": "Re Re O O O O O O", + "atom_sequences_plusplus": "Re Re O O O O O O 3.79 5.36 5.36 90 90 90", + "crystal_text_llm": "3.8 5.4 5.4\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.50 1.00 0.00\nO\n0.50 0.24 0.74\nO\n0.50 0.74 0.76\nO\n0.50 0.26 0.24\nO\n0.50 0.76 0.26\nO\n0.00 0.50 0.50\nO\n0.00 0.00 1.00", + "slices": "Re Re O O O O O O 0 6 o o o 0 6 + o o 0 4 o o o 0 2 o o o 0 5 o o o 0 3 o o o 1 7 o + - 1 7 + + - 1 3 o o - 1 5 o o o 1 2 o + - 1 4 o + o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@]3%19%20)[Ni@@]9%11[Ni@@]%182[Ni@@]7%17[Ni@]%13%15[Ni@]685)[Ni@@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Tb]89%102[Ni]2%11%121[Tb]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Tb]%14%1531[Ni]%1342\nNi (3g) [Tb]1234[Tb]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Tb]1%10%12[Ni]432([Ni]%11%13567)[Tb]%14%1581", + "composition": "Ni5Tb", + "cif_symmetrized": "data_TbNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbNi5\n_chemical_formula_sum 'Tb1 Ni5'\n_cell_volume 81.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TbNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 119.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNi5\n_chemical_formula_sum 'Tb1 Ni5'\n_cell_volume 81.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", + "zmatrix": "Tb\nNi 1 5.6\nNi 1 2.8 2 0\nNi 3 2.4 1 73 2 -122\nNi 2 2.4 3 54 4 32\nNi 3 2.4 5 60 4 -71", + "mbid": "mb-log-kvrh-02188", + "atom_sequences": "Tb Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Tb Ni Ni Ni Ni Ni 3.94 4.87 4.87 119 90 90", + "crystal_text_llm": "3.9 4.9 4.9\n119 90 90\nTb\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", + "slices": "Tb Ni Ni Ni Ni Ni 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o + - 0 1 o + o 1 5 - - o 1 5 o - o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 3 4 o o - 3 4 o o o 3 5 o - - 3 5 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Tm]1[Zr]234[Sb]5[Tm]2[Zr]261[Zr]1784[Sb]3[Zr]357[Tm]4[Sb]2[Zr]84([Sb]61)[Tm]3\nTm (2e) [Sb]12[Tm]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@@]672.[Tm][Sb]([Tm])[Tm].[Tm]\nSb (2e) [Tm]12[Tm]34[Tm]5[Zr]61[Zr]172[Tm]4[Zr]247[Tm]3[Zr]562[Sb]14", + "composition": "Sb2Tm2Zr2", + "cif_symmetrized": "data_TmZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 16.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TmZrSb\n_chemical_formula_sum 'Tm4 Zr4 Sb4'\n_cell_volume 298.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_TmZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.75\n_cell_angle_alpha 104.08\n_cell_angle_beta 104.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZrSb\n_chemical_formula_sum 'Tm2 Zr2 Sb2'\n_cell_volume 149.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.32 0.32 0.65 1.0\n Tm Tm1 1 0.68 0.68 0.35 1.0\n Zr Zr2 1 0.5 0.0 0.0 1.0\n Zr Zr3 1 0.0 0.5 0.0 1.0\n Sb Sb4 1 0.14 0.14 0.27 1.0\n Sb Sb5 1 0.86 0.86 0.73 1.0\n", + "zmatrix": "Tm\nTm 1 3.9\nZr 2 3.6 1 100\nZr 3 3.0 2 65 1 95\nSb 4 3.1 3 61 2 -62\nSb 1 3.1 2 51 5 180", + "mbid": "mb-log-kvrh-02190", + "atom_sequences": "Tm Tm Zr Zr Sb Sb", + "atom_sequences_plusplus": "Tm Tm Zr Zr Sb Sb 4.26 4.26 8.75 104 104 90", + "crystal_text_llm": "4.3 4.3 8.8\n104 104 89\nTm\n0.32 0.32 0.65\nTm\n0.68 0.68 0.35\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nSb\n0.14 0.14 0.27\nSb\n0.86 0.86 0.73", + "slices": "Tm Tm Zr Zr Sb Sb 0 4 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 5 o o o 2 5 - - - 2 5 o - - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 3 5 - - - 3 5 - o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/mmm\nO (1a) O1[Nb]2[Nb][Nb]1[Nb]2\nK (1b) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1d) [O][Nb]([O])([O])[O].[K]O[Nb](O[K])(F)([O])[O].[K].[K]\nNb (2f) [O][Nb]([O])([O])[O]\nNb (2h) [O][Nb](F)([O])([O])[O]\nO (4i) O1[Nb][Nb][Nb]1", + "composition": "FKNb4O5", + "cif_symmetrized": "data_KNb4O5F\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KNb4O5F\n_chemical_formula_sum 'K1 Nb4 O5 F1'\n_cell_volume 151.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.5 1.0\n Nb Nb1 2 0.0 0.5 0.0 1.0\n Nb Nb2 2 0.5 0.5 0.24 1.0\n O O3 4 0.0 0.5 0.25 1.0\n O O4 1 0.0 0.0 0.0 1.0\n F F5 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KNb4O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb4O5F\n_chemical_formula_sum 'K1 Nb4 O5 F1'\n_cell_volume 151.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K9 1 0.0 0.0 0.5 1.0\n Nb Nb3 1 0.5 0.5 0.24 1.0\n Nb Nb6 1 0.5 0.5 0.76 1.0\n Nb Nb7 1 0.5 0.0 0.0 1.0\n Nb Nb8 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.5 0.25 1.0\n O O1 1 0.0 0.5 0.75 1.0\n O O2 1 0.5 0.0 0.25 1.0\n O O4 1 0.0 0.0 1.0 1.0\n O O5 1 0.5 0.0 0.75 1.0\n F F10 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nNb 1 3.7\nNb 1 3.7 2 74\nNb 2 2.9 1 91 3 149\nNb 2 2.9 4 61 1 -90\nO 2 2.1 5 47 1 -34\nO 3 2.1 1 54 6 89\nO 2 2.1 4 47 6 88\nO 7 3.0 3 88 1 91\nO 3 2.1 7 90 9 48\nF 3 2.3 2 0 1 0", + "mbid": "mb-log-kvrh-02197", + "atom_sequences": "K Nb Nb Nb Nb O O O O O F", + "atom_sequences_plusplus": "K Nb Nb Nb Nb O O O O O F 4.21 4.21 8.54 90 90 90", + "crystal_text_llm": "4.2 4.2 8.5\n90 90 90\nK\n0.00 0.00 0.50\nNb\n0.50 0.50 0.24\nNb\n0.50 0.50 0.76\nNb\n0.50 0.00 0.00\nNb\n0.00 0.50 0.00\nO\n0.00 0.50 0.25\nO\n0.00 0.50 0.75\nO\n0.50 0.00 0.25\nO\n0.00 0.00 1.00\nO\n0.50 0.00 0.75\nF\n0.50 0.50 0.50", + "slices": "K Nb Nb Nb Nb O O O O O F 0 10 - - o 0 10 - o o 0 10 o - o 0 10 o o o 0 7 - o o 0 7 o o o 0 9 - o o 0 9 o o o 0 5 o - o 0 5 o o o 0 6 o - o 0 6 o o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 o + o 1 10 o o o 2 6 o o o 2 6 + o o 2 9 o o o 2 9 o + o 2 10 o o o 3 8 o o - 3 8 + o - 3 9 o o - 3 7 o o o 4 8 o o - 4 8 o + - 4 6 o o - 4 5 o o o 5 10 o o o 5 10 - o o 6 10 o o o 6 10 - o o 7 10 o o o 7 10 o - o 9 10 o o o 9 10 o - o " + }, + { + "local_env": "Amm2\nC (2c) [B][C]([C])[B]\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nLi (2e) [Li][B]1([Li])[B][B]B2B3B2[B@]2(B([B]1)B2[C]=[C]3)[Li]\nB (4f) [B]1B2B3[B]42B1B34.[Li][B][Li]", + "composition": "C2B12Li2", + "cif_symmetrized": "data_LiB6C\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.7\n_cell_length_b 9.01\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiB6C\n_chemical_formula_sum 'Li4 B24 C4'\n_cell_volume 239.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.5 0.21 0.68 1.0\n B B1 8 0.31 0.1 1.0 1.0\n B B2 4 0.0 0.17 0.16 1.0\n B B3 4 0.0 0.17 0.84 1.0\n B B4 4 0.18 0.0 0.74 1.0\n B B5 4 0.18 0.0 0.26 1.0\n C C6 4 0.35 0.0 0.5 1.0\n", + "cif_p1": "data_LiB6C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 115.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiB6C\n_chemical_formula_sum 'Li2 B12 C2'\n_cell_volume 119.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.53 0.11 1.0\n Li Li1 1 0.5 0.11 0.53 1.0\n B B2 1 0.82 0.26 0.26 1.0\n B B3 1 0.69 0.9 0.1 1.0\n B B4 1 0.69 0.1 0.9 1.0\n B B5 1 0.18 0.74 0.74 1.0\n B B6 1 0.0 0.33 0.99 1.0\n B B7 1 0.31 0.1 0.9 1.0\n B B8 1 0.0 0.01 0.67 1.0\n B B9 1 0.0 0.99 0.33 1.0\n B B10 1 0.31 0.9 0.1 1.0\n B B11 1 0.18 0.26 0.26 1.0\n B B12 1 0.0 0.67 0.01 1.0\n B B13 1 0.82 0.74 0.74 1.0\n C C14 1 0.65 0.5 0.5 1.0\n C C15 1 0.35 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.7\nB 2 2.4 1 39\nB 1 2.2 3 115 2 143\nB 2 2.2 3 115 1 -143\nB 1 3.4 2 56 3 -135\nB 6 3.1 2 60 5 -59\nB 5 1.8 7 19 2 -86\nB 8 1.8 7 60 2 -68\nB 6 3.1 1 60 4 59\nB 4 1.8 10 19 1 86\nB 2 2.4 1 39 6 71\nB 11 1.8 10 60 1 68\nB 3 2.7 6 47 1 112\nC 14 1.6 3 30 1 51\nC 15 1.4 6 32 12 0", + "mbid": "mb-log-kvrh-02205", + "atom_sequences": "Li Li B B B B B B B B B B B B C C", + "atom_sequences_plusplus": "Li Li B B B B B B B B B B B B C C 4.7 5.32 5.32 115 90 90", + "crystal_text_llm": "4.7 5.3 5.3\n115 90 90\nLi\n0.50 0.53 0.11\nLi\n0.50 0.11 0.53\nB\n0.82 0.26 0.26\nB\n0.69 0.90 0.10\nB\n0.69 0.10 0.90\nB\n0.18 0.74 0.74\nB\n0.00 0.33 0.99\nB\n0.31 0.10 0.90\nB\n0.00 0.01 0.67\nB\n0.00 0.99 0.33\nB\n0.31 0.90 0.10\nB\n0.18 0.26 0.26\nB\n0.00 0.67 0.01\nB\n0.82 0.74 0.74\nC\n0.65 0.50 0.50\nC\n0.35 0.50 0.50", + "slices": "Li Li B B B B B B B B B B B B C C 0 7 o o - 0 6 o o - 0 6 + o - 0 15 o o o 0 11 o o o 0 12 o o o 0 12 + o o 0 10 o o o 0 4 o o - 0 14 o o o 0 2 o o o 0 3 o o o 1 10 o - o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 7 o o o 1 15 o o o 1 11 o o o 1 3 o - o 1 4 o o o 1 14 o o o 1 2 o o o 2 4 o o - 2 3 o - o 2 14 o o o 2 9 + - o 2 6 + o - 2 11 + o o 3 10 o o o 3 13 o o - 3 12 + o o 3 4 o + - 3 9 + o o 4 7 o o o 4 8 + o o 4 13 o - o 4 6 + o o 5 12 o o + 5 8 o + o 5 13 - o o 5 15 o o o 5 7 o + o 5 10 o o + 6 8 o o o 6 11 o o + 6 7 o o o 6 12 o o + 7 8 o o o 7 11 o o + 7 10 o - + 8 13 - - o 8 9 o - o 9 12 o o o 9 10 o o o 9 11 o + o 10 12 o o o 10 11 o + o 11 15 o o o 12 13 - o - 13 14 o o o 14 15 o o o " + }, + { + "local_env": "C2/c\nN (2a) [P][N][P]\nP (2e) [N][P]([N])([N])[N]\nP (4f) [N][P]([N])([N])[N]\nN (4f) [P]N([P])[P]\nN (4f) [P]N=[P]", + "composition": "N10P6", + "cif_symmetrized": "data_P3N5\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.19\n_cell_length_b 5.9\n_cell_length_c 9.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural P3N5\n_chemical_formula_sum 'P12 N20'\n_cell_volume 401.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 8 0.13 0.2 0.06 1.0\n P P1 4 0.0 0.48 0.25 1.0\n N N2 8 0.13 0.36 0.19 1.0\n N N3 8 0.14 0.36 0.9 1.0\n N N4 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.83\n_cell_angle_alpha 100.78\n_cell_angle_beta 101.71\n_cell_angle_gamma 108.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3N5\n_chemical_formula_sum 'P6 N10'\n_cell_volume 200.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.23 0.48 0.75 1.0\n P P1 1 0.37 0.66 0.44 1.0\n P P2 1 0.28 0.07 0.94 1.0\n P P3 1 0.63 0.34 0.56 1.0\n P P4 1 0.72 0.93 0.06 1.0\n P P5 1 0.77 0.52 0.25 1.0\n N N6 1 0.61 0.5 0.4 1.0\n N N7 1 0.3 0.23 0.81 1.0\n N N8 1 0.39 0.5 0.6 1.0\n N N9 1 0.6 0.21 0.1 1.0\n N N10 1 0.92 0.49 0.69 1.0\n N N11 1 0.7 0.77 0.19 1.0\n N N12 1 0.5 0.0 0.5 1.0\n N N13 1 0.4 0.79 0.9 1.0\n N N14 1 0.08 0.51 0.31 1.0\n N N15 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "P\nP 1 3.1\nP 1 3.0 2 142\nP 2 2.6 1 63 3 -14\nP 2 4.4 4 110 1 174\nP 5 3.0 2 44 4 9\nN 6 1.7 2 26 4 1\nN 3 1.6 1 19 4 -14\nN 1 1.7 4 26 2 -1\nN 6 1.7 7 111 5 -112\nN 4 1.6 9 108 7 111\nN 5 1.6 6 19 7 10\nN 4 1.6 11 118 7 136\nN 1 1.7 8 109 9 -117\nN 2 1.6 7 108 9 -111\nN 10 2.8 15 53 6 -172", + "mbid": "mb-log-kvrh-02206", + "atom_sequences": "P P P P P P N N N N N N N N N N", + "atom_sequences_plusplus": "P P P P P P N N N N N N N N N N 5.04 5.04 8.83 100 101 108", + "crystal_text_llm": "5.0 5.0 8.8\n100 101 108\nP\n0.23 0.48 0.75\nP\n0.37 0.66 0.44\nP\n0.28 0.07 0.94\nP\n0.63 0.34 0.56\nP\n0.72 0.93 0.06\nP\n0.77 0.52 0.25\nN\n0.61 0.50 0.40\nN\n0.30 0.23 0.81\nN\n0.39 0.50 0.60\nN\n0.60 0.21 0.10\nN\n0.92 0.49 0.69\nN\n0.70 0.77 0.19\nN\n0.50 0.00 0.50\nN\n0.40 0.79 0.90\nN\n0.08 0.51 0.31\nN\n0.00 0.00 0.00", + "slices": "P P P P P P N N N N N N N N N N 0 10 - o o 0 7 o o o 0 8 o o o 0 13 o o o 1 14 o o o 1 12 o + o 1 6 o o o 1 8 o o o 2 15 o o + 2 7 o o o 2 13 o - o 2 9 o o + 3 6 o o o 3 8 o o o 3 12 o o o 3 10 o o o 4 13 o o - 4 9 o + o 4 11 o o o 4 15 + + o 5 9 o o o 5 6 o o o 5 11 o o o 5 14 + o o " + }, + { + "local_env": "I4/mmm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nCu (2d) [Cu][Se][Cu][Cu@@]12[Se][Cu][Se][Cu]2[Se]1\nSe (2e) [Cu]1[Cu]2[Cu][Cu]1[Se]2\nBi (2e) [O][Bi]([O])[O].[O]\nO (4g) O1[Y]2O[Bi]3O[Y]1O[Bi](O2)O3", + "composition": "Bi2Cu2O4Se2Y", + "cif_symmetrized": "data_YCu2Bi2(SeO2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 24.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YCu2Bi2(SeO2)2\n_chemical_formula_sum 'Y2 Cu4 Bi4 Se4 O8'\n_cell_volume 380.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Bi Bi2 4 0.0 0.0 0.4 1.0\n Se Se3 4 0.0 0.0 0.19 1.0\n O O4 8 0.0 0.5 0.06 1.0\n", + "cif_p1": "data_YCu2Bi2(SeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 12.79\n_cell_angle_alpha 98.78\n_cell_angle_beta 98.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu2Bi2(SeO2)2\n_chemical_formula_sum 'Y1 Cu2 Bi2 Se2 O4'\n_cell_volume 190.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y7 1 0.0 0.0 0.0 1.0\n Cu Cu8 1 0.25 0.75 0.5 1.0\n Cu Cu9 1 0.75 0.25 0.5 1.0\n Bi Bi2 1 0.4 0.4 0.8 1.0\n Bi Bi3 1 0.6 0.6 0.2 1.0\n Se Se4 1 0.81 0.81 0.62 1.0\n Se Se5 1 0.19 0.19 0.38 1.0\n O O0 1 0.56 0.06 0.11 1.0\n O O1 1 0.94 0.44 0.89 1.0\n O O6 1 0.06 0.56 0.11 1.0\n O O10 1 0.44 0.94 0.89 1.0\n", + "zmatrix": "Y\nCu 1 6.5\nCu 2 2.8 1 78\nBi 2 4.2 3 71 1 147\nBi 1 3.7 3 37 2 73\nSe 2 2.5 3 56 4 63\nSe 3 2.5 2 56 5 -63\nO 5 2.3 1 38 7 86\nO 4 2.3 6 81 3 108\nO 5 2.3 1 38 8 -172\nO 4 2.3 9 75 6 -83", + "mbid": "mb-log-kvrh-02209", + "atom_sequences": "Y Cu Cu Bi Bi Se Se O O O O", + "atom_sequences_plusplus": "Y Cu Cu Bi Bi Se Se O O O O 3.9 3.9 12.79 98 98 90", + "crystal_text_llm": "3.9 3.9 12.8\n98 98 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nBi\n0.40 0.40 0.80\nBi\n0.60 0.60 0.20\nSe\n0.81 0.81 0.62\nSe\n0.19 0.19 0.38\nO\n0.56 0.06 0.11\nO\n0.94 0.44 0.89\nO\n0.06 0.56 0.11\nO\n0.44 0.94 0.89", + "slices": "Y Cu Cu Bi Bi Se Se O O O O 0 10 - - - 0 10 o - - 0 8 - - - 0 8 - o - 0 7 - o o 0 7 o o o 0 9 o - o 0 9 o o o 1 6 o o o 1 6 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 - o o 1 5 o o o 2 6 o o o 2 6 + o o 2 5 o - o 2 5 o o o 3 8 - o o 3 8 o o o 3 10 o - o 3 10 o o o 4 9 o o o 4 9 + o o 4 7 o o o 4 7 o + o 7 10 o - - 7 9 o - o 7 9 o o o 7 9 + - o 7 9 + o o 8 10 o - o 8 10 o o o 8 10 + - o 8 10 + o o 8 9 + o + " + }, + { + "local_env": "C2/m\nAl (1b) [Al]1[Os]2345[Os]61([Al]2)[Al@]12[Al]7895[Al@]53[Al@]47[Os]345[Os]29([Al@@]618)([Al]3)[Al]4\nAl (2i) [Al]12[Al]3[Al]4[Os]563[Al@]37[Os]89%102[Al@@]21[Al]1[Os]%11382[Al@@]%10([Al]9[Al]45)[Al]%11[Al@@]671\nAl (2i) [Al]12[Os]34[Al]5672[Os]21[Al]5[Os]15[Al]4[Al]4871[Al]3[Os]4([Al]62)[Al]58\nAl (2i) [Al]1[Al@]23[Al]4[Os]5673[Al@@]32[Os]281[Al]1[Al@]92[Al]2538[Al@@]37[Al@@]46[Al][Os]1923\nOs (2i) [Al]1[Al]2[Al]345[Os]6781[Al]3[Al]1[Al]6[Al@]32[Al]247[Al]5[Al@@]81[Al]32\nAl (2i) [Al][Os@@]12[Al]3[Al@@]42[Os]23([Al]3564[Al]1[Os@@]3([Al]25)[Al]6)[Al]\nOs (2i) [Al][Os]123([Al])[Al]4[Al@@]53[Al]4[Al@@]32[Al]2[Al@@]1([Al]2)[Al]53\nAl (2i) [Al][Os]123[Al]4[Al@@]51[Al]1673[Al@@]24[Os]236[Al]47([Os]51([Al]2)[Al]4)[Al]3\nAl (2i) [Al][Os]12[Al][Al]3456[Al]1[Os]14([Al]46[Os]5([Al]23)([Al]14)[Al])[Al]", + "composition": "Al13Os4", + "cif_symmetrized": "data_Al13Os4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 17.71\n_cell_length_b 4.24\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Al13Os4\n_chemical_formula_sum 'Al26 Os8'\n_cell_volume 528.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.09 0.0 0.57 1.0\n Al Al1 4 0.09 0.5 0.37 1.0\n Al Al2 4 0.09 0.5 0.8 1.0\n Al Al3 4 0.13 0.0 0.16 1.0\n Al Al4 4 0.21 0.0 0.92 1.0\n Al Al5 4 0.24 0.5 0.38 1.0\n Al Al6 2 0.0 0.5 0.0 1.0\n Os Os7 4 0.01 0.0 0.8 1.0\n Os Os8 4 0.21 0.5 0.71 1.0\n", + "cif_p1": "data_Al13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 7.82\n_cell_length_c 9.11\n_cell_angle_alpha 115.06\n_cell_angle_beta 103.45\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13Os4\n_chemical_formula_sum 'Al13 Os4'\n_cell_volume 264.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.87 0.84 0.74 1.0\n Al Al1 1 0.79 0.08 0.58 1.0\n Al Al2 1 0.59 0.8 0.18 1.0\n Al Al3 1 0.59 0.37 0.17 1.0\n Al Al4 1 0.13 0.16 0.26 1.0\n Al Al5 1 0.74 0.38 0.48 1.0\n Al Al6 1 0.09 0.57 0.17 1.0\n Al Al7 1 0.41 0.63 0.83 1.0\n Al Al8 1 0.5 0.0 0.0 1.0\n Al Al9 1 0.41 0.2 0.82 1.0\n Al Al10 1 0.26 0.62 0.52 1.0\n Al Al11 1 0.21 0.92 0.42 1.0\n Al Al12 1 0.91 0.43 0.83 1.0\n Os Os13 1 0.01 0.8 0.02 1.0\n Os Os14 1 0.29 0.29 0.59 1.0\n Os Os15 1 0.99 0.2 0.98 1.0\n Os Os16 1 0.71 0.71 0.41 1.0\n", + "zmatrix": "Al\nAl 1 5.5\nAl 1 4.8 2 99\nAl 3 3.4 1 68 2 0\nAl 4 3.0 2 49 1 -110\nAl 4 2.7 2 26 5 110\nAl 4 2.7 3 53 5 19\nAl 1 3.0 6 68 2 -50\nAl 4 2.6 5 64 6 118\nAl 2 2.9 8 50 6 -164\nAl 8 2.7 6 50 1 77\nAl 7 2.6 11 61 3 -51\nAl 2 2.6 8 34 10 -95\nOs 3 2.6 7 61 12 -89\nOs 10 2.5 6 29 8 73\nOs 10 2.6 13 61 2 89\nOs 3 2.5 11 29 4 -73", + "mbid": "mb-log-kvrh-02215", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os 4.24 7.82 9.11 115 103 90", + "crystal_text_llm": "4.2 7.8 9.1\n115 103 90\nAl\n0.87 0.84 0.74\nAl\n0.79 0.08 0.58\nAl\n0.59 0.80 0.18\nAl\n0.59 0.37 0.17\nAl\n0.13 0.16 0.26\nAl\n0.74 0.38 0.48\nAl\n0.09 0.57 0.17\nAl\n0.41 0.63 0.83\nAl\n0.50 0.00 0.00\nAl\n0.41 0.20 0.82\nAl\n0.26 0.62 0.52\nAl\n0.21 0.92 0.42\nAl\n0.91 0.43 0.83\nOs\n0.01 0.80 0.02\nOs\n0.29 0.29 0.59\nOs\n0.99 0.20 0.98\nOs\n0.71 0.71 0.41", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os 0 16 o o o 0 10 o o o 0 10 + o o 0 5 o o o 0 7 o o o 0 7 + o o 0 1 o + o 0 8 o + + 0 8 + + + 0 9 o + o 0 9 + + o 0 13 + o + 0 15 o + o 1 16 o - o 1 11 o - o 1 11 + - o 1 14 o o o 1 14 + o o 1 5 o o o 1 9 o o o 1 9 + o o 1 12 o o o 2 7 o o - 2 6 o o o 2 6 + o o 2 8 o + o 2 13 o o o 2 13 + o o 2 11 o o o 2 11 + o o 2 16 o o o 2 4 + + o 2 4 o + o 3 8 o o o 3 9 o o - 3 15 - o - 3 15 o o - 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o 3 16 o o o 3 5 o o o 4 13 o - o 4 8 - o o 4 8 o o o 4 15 - o - 4 5 - o o 4 5 o o o 4 11 o - o 4 14 o o o 4 10 o o o 5 14 o o o 5 14 + o o 5 16 o o o 5 10 o o o 5 10 + o o 5 12 o o o 6 15 - o - 6 12 - o - 6 13 o o o 6 16 - o o 6 16 o o o 6 11 o o o 6 10 o o o 7 14 o o o 7 10 o o o 7 12 - o o 7 12 o o o 7 13 o o + 7 13 + o + 7 8 o + + 8 13 o - o 8 13 + - o 8 9 o o - 8 15 - o - 8 15 o o - 9 15 - o o 9 15 o o o 9 14 o o o 9 12 - o o 9 12 o o o 10 11 o o o 10 16 - o o 10 16 o o o 10 14 o o o 11 16 - o o 11 16 o o o 11 14 o + o 12 14 o o o 12 14 + o o 12 15 o o o 12 13 + o + " + }, + { + "local_env": "R-3m\nCa (3a) [N][Ca][N].[N].[N].[N].[N]\nC (3b) [N]C#N\nN (6c) [C]#N", + "composition": "C3Ca3N6", + "cif_symmetrized": "data_CaCN2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 14.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaCN2\n_chemical_formula_sum 'Ca3 C3 N6'\n_cell_volume 178.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n C C1 3 -0.0 -0.0 0.5 1.0\n N N2 6 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_CaCN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 14.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCN2\n_chemical_formula_sum 'Ca3 C3 N6'\n_cell_volume 178.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.67 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.67 0.33 0.33 1.0\n C C3 1 0.67 0.33 0.83 1.0\n C C4 1 0.33 0.67 0.17 1.0\n C C5 1 0.0 0.0 0.5 1.0\n N N6 1 0.67 0.33 0.92 1.0\n N N7 1 0.67 0.33 0.75 1.0\n N N8 1 0.33 0.67 0.25 1.0\n N N9 1 0.33 0.67 0.08 1.0\n N N10 1 0.0 0.0 0.58 1.0\n N N11 1 0.0 0.0 0.42 1.0\n", + "zmatrix": "Ca\nCa 1 10.1\nCa 1 5.4 2 20\nC 1 3.3 3 116 2 148\nC 3 3.3 2 35 1 -58\nC 1 3.3 3 35 4 -90\nN 4 1.2 1 139 6 -143\nN 4 1.2 7 180 1 0\nN 5 1.2 3 41 2 143\nN 5 1.2 9 180 2 0\nN 6 1.2 1 41 8 49\nN 6 1.2 11 180 3 0", + "mbid": "mb-log-kvrh-02219", + "atom_sequences": "Ca Ca Ca C C C N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca C C C N N N N N N 3.72 3.72 14.87 90 90 120", + "crystal_text_llm": "3.7 3.7 14.9\n90 90 119\nCa\n0.33 0.67 0.67\nCa\n0.00 0.00 0.00\nCa\n0.67 0.33 0.33\nC\n0.67 0.33 0.83\nC\n0.33 0.67 0.17\nC\n0.00 0.00 0.50\nN\n0.67 0.33 0.92\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25\nN\n0.33 0.67 0.08\nN\n0.00 0.00 0.58\nN\n0.00 0.00 0.42", + "slices": "C Ca N N 0 3 o o o 0 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o - 1 3 o - - 1 3 - o - " + }, + { + "local_env": "Cmmm\nCe (1a) [Si]12[Si]3[Au]456[Au]783[Ce]39%104[Au]4%111[Au@@]12[Si]2[Au]%1291[Au]13%11[Si]4[Si]7[Au@@]38[Au]6%10([Si]52)[Si]3[Si]%121\nAu (2i) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nAu (2j) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nSi (2j) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", + "composition": "Au4CeSi2", + "cif_symmetrized": "data_Ce(SiAu2)2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.38\n_cell_length_b 13.91\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ce(SiAu2)2\n_chemical_formula_sum 'Ce2 Si4 Au8'\n_cell_volume 266.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.42 0.5 1.0\n Au Au2 4 0.0 0.17 0.5 1.0\n Au Au3 4 0.0 0.33 0.0 1.0\n", + "cif_p1": "data_Ce(SiAu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.37\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiAu2)2\n_chemical_formula_sum 'Ce1 Si2 Au4'\n_cell_volume 133.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.58 0.5 0.17 1.0\n Si Si2 1 0.42 0.5 0.83 1.0\n Au Au3 1 0.17 0.5 0.35 1.0\n Au Au4 1 0.33 0.0 0.65 1.0\n Au Au5 1 0.83 0.5 0.65 1.0\n Au Au6 1 0.67 0.0 0.35 1.0\n", + "zmatrix": "Ce\nSi 1 3.3\nSi 2 5.1 1 92\nAu 2 2.5 1 66 3 -24\nAu 3 2.5 4 60 1 0\nAu 3 2.5 4 60 5 90\nAu 2 2.5 5 39 6 101", + "mbid": "mb-log-kvrh-02232", + "atom_sequences": "Ce Si Si Au Au Au Au", + "atom_sequences_plusplus": "Ce Si Si Au Au Au Au 4.38 4.37 7.29 90 107 90", + "crystal_text_llm": "4.4 4.4 7.3\n90 107 90\nCe\n0.00 0.00 0.00\nSi\n0.58 0.50 0.17\nSi\n0.42 0.50 0.83\nAu\n0.17 0.50 0.35\nAu\n0.33 0.00 0.65\nAu\n0.83 0.50 0.65\nAu\n0.67 0.00 0.35", + "slices": "Ce Si Si Au Au Au Au 0 5 - - - 0 5 - o - 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 4 - o - 0 4 o o - 0 6 - o o 0 6 o o o 0 3 o - o 0 3 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 6 o o o 1 6 o + o 1 5 o o o 2 4 o o o 2 4 o + o 2 5 - o o 2 5 o o o 2 3 o o o 3 6 - o o 3 6 - + o 3 6 o o o 3 6 o + o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "P6_3mc\nHo (2a) [Au]12[Ge@]34[Ho]5672[Ge@@]21[Ho]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Ho]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Ho@]34[Ho]5[Au]673[Ho]382[Au]29([Ho@]%101[Au]45([Ho]2%10)[Ge@]789)[Ho]63\nAu (2b) [Ho]12[Ho]3[Ge]4[Ho@]56[Ge@]71[Au]1835[Ge@@]32[Ho]2[Ho]413[Ge@]82[Ho]67", + "composition": "Au2Ge2Ho2", + "cif_symmetrized": "data_HoGeAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural HoGeAu\n_chemical_formula_sum 'Ho2 Ge2 Au2'\n_cell_volume 126.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.46 1.0\n Ge Ge1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.17 1.0\n", + "cif_p1": "data_HoGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGeAu\n_chemical_formula_sum 'Ho2 Ge2 Au2'\n_cell_volume 126.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.46 1.0\n Ho Ho3 1 0.0 0.0 0.96 1.0\n Ge Ge0 1 0.33 0.67 0.75 1.0\n Ge Ge1 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.67 0.33 0.67 1.0\n Au Au5 1 0.33 0.67 0.17 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nGe 2 3.0 1 60\nGe 1 3.0 3 89 2 -132\nAu 3 2.7 1 58 4 -50\nAu 4 2.7 1 72 3 -76", + "mbid": "mb-log-kvrh-02238", + "atom_sequences": "Ho Ho Ge Ge Au Au", + "atom_sequences_plusplus": "Ho Ho Ge Ge Au Au 4.47 4.47 7.29 90 90 120", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 120\nHo\n0.00 0.00 0.46\nHo\n0.00 0.00 0.96\nGe\n0.33 0.67 0.75\nGe\n0.67 0.33 0.25\nAu\n0.67 0.33 0.67\nAu\n0.33 0.67 0.17", + "slices": "Ho Ho Ge Ge Au Au 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - + 1 5 o - + 1 5 o o + 1 4 - o o 1 4 - - o 1 4 o o o 1 3 - o + 1 3 - - + 1 3 o o + 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o + 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o o " + }, + { + "local_env": "P4/mmm\nDy (1a) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nCl (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Dy]2O[Bi]3O[Dy]1O[Bi](O2)O3", + "composition": "Bi2ClDyO4", + "cif_symmetrized": "data_DyBi2ClO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural DyBi2ClO4\n_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'\n_cell_volume 137.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.28 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_DyBi2ClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyBi2ClO4\n_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'\n_cell_volume 137.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.72 1.0\n Bi Bi7 1 0.5 0.5 0.28 1.0\n Cl Cl6 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.5 0.0 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O5 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Dy\nBi 1 7.1\nBi 1 3.7 2 25\nCl 3 3.4 2 54 1 0\nO 3 2.3 1 38 4 -86\nO 3 2.3 1 38 5 172\nO 2 2.3 4 79 3 -141\nO 2 2.3 7 75 4 81", + "mbid": "mb-log-kvrh-02241", + "atom_sequences": "Dy Bi Bi Cl O O O O", + "atom_sequences_plusplus": "Dy Bi Bi Cl O O O O 3.9 3.9 9.08 90 90 90", + "crystal_text_llm": "3.9 3.9 9.1\n90 90 90\nDy\n0.00 0.00 0.00\nBi\n0.50 0.50 0.72\nBi\n0.50 0.50 0.28\nCl\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.85", + "slices": "Dy Bi Bi Cl O O O O 0 6 - o - 0 6 o o - 0 5 - o o 0 5 o o o 0 7 o - - 0 7 o o - 0 4 o - o 0 4 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 7 o - o 3 7 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 7 o o - 5 6 o o - 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [As][Ba][As][Ba][As][Ba][As].[As][Ba][As].[As][Ba][As]\nRh (2d) [Rh]1[As]2[Rh]3[Rh]4562[As]1[Rh]4[As]6[Rh][As]35\nAs (2e) [Ba][Rh]1[Rh]2[As]3[Rh]1([Rh@]23[Ba])([Ba])[Ba]", + "composition": "As2BaRh2", + "cif_symmetrized": "data_Ba(AsRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsRh)2\n_chemical_formula_sum 'Ba2 As4 Rh4'\n_cell_volume 219.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.36 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.15\n_cell_angle_alpha 106.67\n_cell_angle_beta 106.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRh)2\n_chemical_formula_sum 'Ba1 As2 Rh2'\n_cell_volume 109.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.36 0.36 0.71 1.0\n As As2 1 0.64 0.64 0.29 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n Rh Rh4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 4.7\nAs 1 3.5 2 57\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-02242", + "atom_sequences": "Ba As As Rh Rh", + "atom_sequences_plusplus": "Ba As As Rh Rh 4.1 4.1 7.15 106 106 90", + "crystal_text_llm": "4.1 4.1 7.1\n106 106 89\nBa\n0.00 0.00 0.00\nAs\n0.36 0.36 0.71\nAs\n0.64 0.64 0.29\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ba As As Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Y]1234[Y]567[Ru]89%102[Y]2%111[Ru]1%12%133[Ru]3%1445[Y]456[Ru]6%1578[Ru]789%11[Y]921[Ru]%13%144([Ru]%10%12367)[Y]5%1589\nY (4f) [Y]12345[Ru]678[Ru]9%103[Ru]3%11%122[Ru]2%13%141[Ru]1%15%164[Ru]4%1756[Y]56%188[Ru]879[Y]79%10%12[Ru]%103%13[Y]3%1221[Ru]%16%175[Ru]12%183[Y]%11%14%154[Ru]6871[Ru]9%10%122\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Y]367[Ru]7%10%155[Ru]5%16%174[Y]8%11([Y]9375)[Y]%12%13%16[Y]%14%15%17[Y]216%10", + "composition": "Ru8Y4", + "cif_symmetrized": "data_YRu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YRu2\n_chemical_formula_sum 'Y4 Ru8'\n_cell_volume 216.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.33 0.67 0.43 1.0\n Ru Ru1 6 0.17 0.34 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRu2\n_chemical_formula_sum 'Y4 Ru8'\n_cell_volume 216.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.43 1.0\n Y Y1 1 0.67 0.33 0.57 1.0\n Y Y2 1 0.67 0.33 0.93 1.0\n Y Y3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.3\nY 2 3.3 1 111\nY 1 3.3 2 111 3 180\nRu 2 3.1 3 58 1 -29\nRu 5 2.6 1 66 2 140\nRu 4 3.1 1 58 2 29\nRu 7 2.6 1 65 4 73\nRu 6 2.6 5 60 3 36\nRu 7 2.7 4 64 8 -146\nRu 7 2.6 8 60 2 -75\nRu 7 2.7 5 30 2 128", + "mbid": "mb-log-kvrh-02251", + "atom_sequences": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru 5.28 5.28 8.97 90 90 120", + "crystal_text_llm": "5.3 5.3 9.0\n90 90 119\nY\n0.33 0.67 0.43\nY\n0.67 0.33 0.57\nY\n0.67 0.33 0.93\nY\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", + "slices": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 4 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 10 o + o 7 10 o o o 7 9 + + o 7 11 + + o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Ge][P]([Cd])([Cd])[Ge]", + "composition": "Cd2Ge2P4", + "cif_symmetrized": "data_CdGeP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 10.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdGeP2\n_chemical_formula_sum 'Cd4 Ge4 P8'\n_cell_volume 370.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n P P2 8 0.22 0.75 0.62 1.0\n", + "cif_p1": "data_CdGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 6.85\n_cell_angle_alpha 115.08\n_cell_angle_beta 115.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeP2\n_chemical_formula_sum 'Cd2 Ge2 P4'\n_cell_volume 185.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Ge Ge4 1 0.5 0.5 0.0 1.0\n Ge Ge5 1 0.75 0.25 0.5 1.0\n P P0 1 0.84 0.88 0.25 1.0\n P P1 1 0.62 0.16 0.75 1.0\n P P2 1 0.41 0.38 0.25 1.0\n P P3 1 0.12 0.59 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.0\nGe 1 4.0 2 62\nGe 2 4.0 3 59 1 -74\nP 3 2.4 1 89 4 -93\nP 4 2.4 2 87 1 88\nP 4 2.4 3 32 2 -34\nP 1 2.6 6 56 7 147", + "mbid": "mb-log-kvrh-02253", + "atom_sequences": "Cd Cd Ge Ge P P P P", + "atom_sequences_plusplus": "Cd Cd Ge Ge P P P P 5.81 5.81 6.85 115 115 90", + "crystal_text_llm": "5.8 5.8 6.9\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nGe\n0.50 0.50 0.00\nGe\n0.75 0.25 0.50\nP\n0.84 0.88 0.25\nP\n0.62 0.16 0.75\nP\n0.41 0.38 0.25\nP\n0.12 0.59 0.75", + "slices": "Cd Cd Ge Ge P P P P 0 7 o o o 0 4 - o o 0 6 o o o 0 5 o + o 1 4 - - o 1 5 - o - 1 7 o - - 1 6 o o o 2 6 o o o 2 7 o o - 2 5 o o - 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "P6_3/mmc\nRh (2a) [Rh]12[Th]3[Rh]456[Th]781[Rh]19%104[Rh]4%11%128[Th@]82[Rh@]23[Rh]3%1359[Th@]56[Rh@]74[Th@@]4%12[Rh]1%118[Th]%1023[Rh@@]%1354\nTh (2c) [Rh]1234[Rh@]56[Th]7892[Rh]2%103[Rh@]31[Rh]147[Rh@]45[Rh]579[Rh@]62[Rh@]%105[Rh@@]83[Rh@@]147\nRh (2d) [Rh]1234[Th@]56[Rh]7892[Th]2%103[Rh@]31[Th]147[Rh@]45[Th]579[Rh@]62[Rh@]%105[Th@@]83[Rh@@]147", + "composition": "Rh4Th2", + "cif_symmetrized": "data_ThRh2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ThRh2\n_chemical_formula_sum 'Th2 Rh4'\n_cell_volume 116.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.33 0.67 0.25 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ThRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRh2\n_chemical_formula_sum 'Th2 Rh4'\n_cell_volume 116.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.67 0.33 0.75 1.0\n Th Th1 1 0.33 0.67 0.25 1.0\n Rh Rh2 1 0.33 0.67 0.75 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Rh Rh4 1 0.0 0.0 0.5 1.0\n Rh Rh5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Th\nTh 1 4.1\nRh 1 2.7 2 47\nRh 2 3.1 1 93 3 -130\nRh 4 3.0 1 32 2 -99\nRh 2 2.7 1 47 4 -50", + "mbid": "mb-log-kvrh-02258", + "atom_sequences": "Th Th Rh Rh Rh Rh", + "atom_sequences_plusplus": "Th Th Rh Rh Rh Rh 4.75 4.75 5.96 90 90 120", + "crystal_text_llm": "4.8 4.8 6.0\n90 90 119\nTh\n0.67 0.33 0.75\nTh\n0.33 0.67 0.25\nRh\n0.33 0.67 0.75\nRh\n0.00 0.00 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.25", + "slices": "Th Th Rh Rh Rh Rh 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 3 + + + 0 2 o o o 0 2 o - o 0 2 + o o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o o o 1 5 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 4 o + o 1 4 o o o 1 4 + + o 1 2 o o - 1 2 o o o 2 4 o + o 2 4 o o o 2 4 + + o 2 3 o + + 2 3 o o + 2 3 + + + 3 5 - o o 3 5 - - o 3 5 o o o 3 4 o o - 3 4 o o o 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Pnma\nI (4c) I[Sr]I.I[Sr]I.I[Sr]I.[Sr].[I].[I]\nI (4c) I[Sr]I.I[Sr]I.[Sr]I.[I].[I].[I]\nSr (4c) I[Sr]I.[I].[I].[I].[I].[I]", + "composition": "I8Sr4", + "cif_symmetrized": "data_SrI2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 12.54\n_cell_length_b 5.02\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrI2\n_chemical_formula_sum 'Sr4 I8'\n_cell_volume 534.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.17 0.25 0.13 1.0\n I I1 4 0.11 0.75 0.88 1.0\n I I2 4 0.12 0.75 0.38 1.0\n", + "cif_p1": "data_SrI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 8.5\n_cell_length_c 12.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2\n_chemical_formula_sum 'Sr4 I8'\n_cell_volume 534.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.17 1.0\n Sr Sr1 1 0.75 0.63 0.33 1.0\n Sr Sr2 1 0.25 0.37 0.67 1.0\n Sr Sr3 1 0.75 0.87 0.83 1.0\n I I4 1 0.25 0.38 0.39 1.0\n I I5 1 0.25 0.88 0.38 1.0\n I I6 1 0.75 0.38 0.12 1.0\n I I7 1 0.25 0.62 0.88 1.0\n I I8 1 0.25 0.12 0.89 1.0\n I I9 1 0.75 0.88 0.11 1.0\n I I10 1 0.75 0.12 0.62 1.0\n I I11 1 0.75 0.62 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 5.3\nSr 2 5.4 1 75\nSr 3 5.3 2 75 1 180\nI 2 3.4 1 40 3 -18\nI 2 3.3 5 79 3 -83\nI 1 3.3 2 38 5 -177\nI 4 3.3 3 38 5 147\nI 3 3.5 8 76 5 180\nI 2 3.5 6 76 7 63\nI 3 3.3 9 76 5 -51\nI 3 3.4 4 40 2 18", + "mbid": "mb-log-kvrh-02267", + "atom_sequences": "Sr Sr Sr Sr I I I I I I I I", + "atom_sequences_plusplus": "Sr Sr Sr Sr I I I I I I I I 5.02 8.5 12.54 90 90 90", + "crystal_text_llm": "5.0 8.5 12.5\n90 90 90\nSr\n0.25 0.13 0.17\nSr\n0.75 0.63 0.33\nSr\n0.25 0.37 0.67\nSr\n0.75 0.87 0.83\nI\n0.25 0.38 0.39\nI\n0.25 0.88 0.38\nI\n0.75 0.38 0.12\nI\n0.25 0.62 0.88\nI\n0.25 0.12 0.89\nI\n0.75 0.88 0.11\nI\n0.75 0.12 0.62\nI\n0.75 0.62 0.61", + "slices": "Sr Sr Sr Sr I I I I I I I I 0 9 - - o 0 9 o - o 0 6 - o o 0 6 o o o 0 8 o o - 0 5 o - o 0 4 o o o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 1 6 o o o 1 11 o o o 1 9 o o o 2 10 - o o 2 10 o o o 2 11 - o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 7 o o o 3 7 + o o 3 8 o + o 3 8 + + o 3 11 o o o 3 10 o + o 3 9 o o + 4 6 - o o 4 6 o o o 4 11 - o o 4 11 o o o 4 5 o - o 5 9 o o o 5 9 - o o 6 9 o o o 7 8 o o o 7 11 o o o 7 11 - o o 8 10 - o o 8 10 o o o 8 9 - - + 8 9 o - + 10 11 o - o " + }, + { + "local_env": "Pnma\nAu (4c) [Au]12[Al]345[Au]6[Au@@]72[Al@]28[Au@]91[Au]3[Al@@]19[Au]3952[Al@@]27[Au@]56[Au]4[Al@@]35[Au]8192\nAl (4c) [Au]1[Au]2[Au][Au]345[Au]1[Al]1623[Au]([Au]56)[Au][Au]41\nAu (4c) [Au]1[Au][Au]23[Au]4[Au]5678[Al]1[Au]5([Al]26)([Al]37)[Al]8[Au]4", + "composition": "Al4Au8", + "cif_symmetrized": "data_AlAu2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.87\n_cell_length_b 3.28\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural AlAu2\n_chemical_formula_sum 'Al4 Au8'\n_cell_volume 204.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.13 0.25 0.78 1.0\n Au Au1 4 0.09 0.25 0.38 1.0\n Au Au2 4 0.15 0.25 0.08 1.0\n", + "cif_p1": "data_AlAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 6.87\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAu2\n_chemical_formula_sum 'Al4 Au8'\n_cell_volume 204.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.75 0.37 0.72 1.0\n Al Al1 1 0.25 0.63 0.28 1.0\n Al Al2 1 0.25 0.13 0.22 1.0\n Al Al3 1 0.75 0.87 0.78 1.0\n Au Au4 1 0.75 0.85 0.08 1.0\n Au Au5 1 0.75 0.41 0.12 1.0\n Au Au6 1 0.25 0.59 0.88 1.0\n Au Au7 1 0.25 0.09 0.62 1.0\n Au Au8 1 0.75 0.35 0.42 1.0\n Au Au9 1 0.25 0.65 0.58 1.0\n Au Au10 1 0.75 0.91 0.38 1.0\n Au Au11 1 0.25 0.15 0.92 1.0\n", + "zmatrix": "Al\nAl 1 4.7\nAl 2 3.5 1 76\nAl 1 3.5 2 76 3 -180\nAu 2 2.9 3 115 4 120\nAu 2 2.7 3 50 5 -14\nAu 1 2.7 4 50 2 -106\nAu 1 2.7 3 43 7 77\nAu 1 2.7 6 6 2 134\nAu 2 2.7 7 6 1 -134\nAu 2 2.7 5 60 10 5\nAu 8 2.8 1 63 7 -52", + "mbid": "mb-log-kvrh-02268", + "atom_sequences": "Al Al Al Al Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Al Al Al Al Au Au Au Au Au Au Au Au 3.28 6.87 9.08 90 90 90", + "crystal_text_llm": "3.3 6.9 9.1\n90 90 90\nAl\n0.75 0.37 0.72\nAl\n0.25 0.63 0.28\nAl\n0.25 0.13 0.22\nAl\n0.75 0.87 0.78\nAu\n0.75 0.85 0.08\nAu\n0.75 0.41 0.12\nAu\n0.25 0.59 0.88\nAu\n0.25 0.09 0.62\nAu\n0.75 0.35 0.42\nAu\n0.25 0.65 0.58\nAu\n0.75 0.91 0.38\nAu\n0.25 0.15 0.92", + "slices": "Al Al Al Al Au Au Au Au Au Au Au Au 0 7 o o o 0 7 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 6 o o o 0 6 + o o 0 8 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 - o o 1 4 o o o 1 10 - o o 1 10 o o o 1 9 o o o 2 4 - - o 2 4 o - o 2 10 - - o 2 10 o - o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 11 o o - 3 9 o o o 3 9 + o o 3 6 o o o 3 6 + o o 3 7 o + o 3 7 + + o 3 11 o + o 3 11 + + o 3 4 o o + 4 6 o o - 4 6 + o - 4 11 o + - 4 11 + + - 4 4 + o o 4 5 o o o 4 10 o o o 5 11 o o - 5 11 + o - 5 6 o o - 5 6 + o - 5 5 + o o 5 8 o o o 6 6 + o o 6 11 o o o 6 9 o o o 7 10 - - o 7 10 o - o 7 8 - o o 7 8 o o o 7 7 + o o 7 9 o - o 7 11 o o o 8 9 o o o 8 9 + o o 8 8 + o o 8 10 o - o 9 10 - o o 9 10 o o o 9 9 + o o 10 10 + o o 11 11 + o o " + }, + { + "local_env": "P2/c\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nSc (2f) [O][Sc]([O])([O])([O])([O])[O]\nO (4g) [Sc]O[Nb].[Nb]\nO (4g) [Sc]O[Nb].[Sc]", + "composition": "Nb2O8Sc2", + "cif_symmetrized": "data_ScNbO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.86\n_cell_length_b 5.78\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ScNbO4\n_chemical_formula_sum 'Sc2 Nb2 O8'\n_cell_volume 144.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.5 0.32 0.75 1.0\n Nb Nb1 2 0.0 0.18 0.25 1.0\n O O2 4 0.22 0.11 0.94 1.0\n O O3 4 0.27 0.39 0.41 1.0\n", + "cif_p1": "data_ScNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.15\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbO4\n_chemical_formula_sum 'Sc2 Nb2 O8'\n_cell_volume 144.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.75 0.68 1.0\n Sc Sc1 1 0.5 0.25 0.32 1.0\n Nb Nb2 1 0.0 0.25 0.82 1.0\n Nb Nb3 1 0.0 0.75 0.18 1.0\n O O4 1 0.78 0.56 0.89 1.0\n O O5 1 0.22 0.94 0.89 1.0\n O O6 1 0.78 0.06 0.11 1.0\n O O7 1 0.27 0.91 0.39 1.0\n O O8 1 0.73 0.09 0.61 1.0\n O O9 1 0.22 0.44 0.11 1.0\n O O10 1 0.27 0.41 0.61 1.0\n O O11 1 0.73 0.59 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nNb 1 3.6 2 66\nNb 2 3.7 1 65 3 85\nO 1 2.1 2 90 3 89\nO 1 2.1 5 108 3 75\nO 2 2.1 1 137 5 -62\nO 4 1.9 1 26 6 78\nO 2 2.2 5 47 7 55\nO 4 2.0 2 27 8 147\nO 3 1.9 1 28 2 -11\nO 2 2.1 1 41 11 -180", + "mbid": "mb-log-kvrh-02273", + "atom_sequences": "Sc Sc Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Nb Nb O O O O O O O O 4.86 5.15 5.78 90 90 90", + "crystal_text_llm": "4.9 5.2 5.8\n90 90 90\nSc\n0.50 0.75 0.68\nSc\n0.50 0.25 0.32\nNb\n0.00 0.25 0.82\nNb\n0.00 0.75 0.18\nO\n0.78 0.56 0.89\nO\n0.22 0.94 0.89\nO\n0.78 0.06 0.11\nO\n0.27 0.91 0.39\nO\n0.73 0.09 0.61\nO\n0.22 0.44 0.11\nO\n0.27 0.41 0.61\nO\n0.73 0.59 0.39", + "slices": "Sc Sc Nb Nb O O O O O O O O 0 10 o o o 0 7 o o o 0 5 o o o 0 11 o o o 0 4 o o o 0 8 o + o 1 7 o - o 1 9 o o o 1 10 o o o 1 6 o o o 1 8 o o o 1 11 o o o 2 8 - o o 2 6 - o + 2 4 - o o 2 5 o - o 2 10 o o o 2 9 o o + 3 4 - o - 3 11 - o o 3 6 - + o 3 9 o o o 3 5 o o - 3 7 o o o " + }, + { + "local_env": "C2/m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Li].[Li][Al][Al][Al]([Li])[Li]\nLi (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]\nAl (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (2i) [Li][Al]([Al][Al]([Li])([Li])[Li])[Li].[Li][Li].[Al]\nLi (2i) [Li][Al]([Li])[Li].[Li][Al][Al][Al][Li].[Li][Al][Li].[Li][Li]\nAl (2i) [Li][Al][Al]([Al][Li])([Li])([Li])[Li].[Li][Li].[Li][Li].[Li]\nLi (2i) [Li][Al][Li].[Al][Al][Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]", + "composition": "Al4Li9", + "cif_symmetrized": "data_Li9Al4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 18.69\n_cell_length_b 4.47\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li9Al4\n_chemical_formula_sum 'Li18 Al8'\n_cell_volume 432.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.04 0.5 0.33 1.0\n Li Li1 4 0.09 0.0 0.64 1.0\n Li Li2 4 0.19 0.5 0.53 1.0\n Li Li3 4 0.23 0.0 0.84 1.0\n Li Li4 2 0.0 0.0 0.0 1.0\n Al Al5 4 0.11 0.5 0.93 1.0\n Al Al6 4 0.15 0.0 0.22 1.0\n", + "cif_p1": "data_Li9Al4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 5.37\n_cell_length_c 9.61\n_cell_angle_alpha 104.82\n_cell_angle_beta 103.49\n_cell_angle_gamma 89.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Al4\n_chemical_formula_sum 'Li9 Al4'\n_cell_volume 216.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.84 0.47 1.0\n Li Li1 1 0.31 0.47 0.62 1.0\n Li Li2 1 0.69 0.53 0.38 1.0\n Li Li3 1 0.54 0.33 0.09 1.0\n Li Li4 1 0.77 0.16 0.53 1.0\n Li Li5 1 0.46 0.67 0.91 1.0\n Li Li6 1 0.0 0.0 0.0 1.0\n Li Li7 1 0.91 0.36 0.83 1.0\n Li Li8 1 0.09 0.64 0.17 1.0\n Al Al9 1 0.61 0.93 0.23 1.0\n Al Al10 1 0.39 0.07 0.77 1.0\n Al Al11 1 0.15 0.22 0.3 1.0\n Al Al12 1 0.85 0.78 0.7 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 1 2.8 2 71\nLi 3 2.7 1 109 2 124\nLi 3 2.7 2 56 1 180\nLi 2 2.7 5 109 1 -124\nLi 4 2.8 3 110 5 58\nLi 5 2.7 6 36 2 180\nLi 1 2.7 4 36 3 -180\nAl 9 2.7 3 59 4 -88\nAl 8 2.7 2 59 6 88\nAl 7 2.8 3 35 9 -90\nAl 2 2.8 8 57 3 -51", + "mbid": "mb-log-kvrh-02274", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Al Al Al Al", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Al Al Al Al 4.47 5.37 9.61 104 103 89", + "crystal_text_llm": "4.5 5.4 9.6\n104 103 89\nLi\n0.23 0.84 0.47\nLi\n0.31 0.47 0.62\nLi\n0.69 0.53 0.38\nLi\n0.54 0.33 0.09\nLi\n0.77 0.16 0.53\nLi\n0.46 0.67 0.91\nLi\n0.00 0.00 0.00\nLi\n0.91 0.36 0.83\nLi\n0.09 0.64 0.17\nAl\n0.61 0.93 0.23\nAl\n0.39 0.07 0.77\nAl\n0.15 0.22 0.30\nAl\n0.85 0.78 0.70", + "slices": "Li Li Li Li Li Li Li Li Li Al Al Al Al 0 11 o o o 0 11 o + o 0 8 o o o 0 12 - o o 0 12 o o o 0 2 - o o 0 2 o o o 0 9 - o o 0 9 o o o 0 4 - + o 0 4 o + o 0 1 o o o 0 1 o + o 0 10 o + o 1 11 o o o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o o o 1 12 - o o 1 12 o o o 1 10 o o o 1 10 o + o 1 5 o o o 2 3 o o o 2 9 o - o 2 9 o o o 2 11 o o o 2 11 + o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 o + o 2 12 o o o 3 10 o o - 3 11 o o o 3 11 + o o 3 6 o o o 3 6 + o o 3 5 o o - 3 7 - o - 3 7 o o - 3 8 o o o 3 8 + o o 3 9 o - o 3 9 o o o 4 9 o - o 4 10 o o o 4 10 + o o 4 11 o o o 4 11 + o o 4 12 o - o 4 12 o o o 4 7 o o o 5 10 o o o 5 10 o + o 5 8 o o + 5 8 + o + 5 7 - o o 5 7 o o o 5 12 - o o 5 12 o o o 5 6 o + + 5 6 + + + 5 9 o o + 6 12 - - - 6 9 - - o 6 9 o - o 6 10 - o - 6 10 o o - 6 7 - o - 6 8 o - o 6 11 o o o 7 12 o - o 7 12 o o o 7 10 o o o 7 10 + o o 7 8 + o + 8 9 - o o 8 9 o o o 8 11 o o o 8 11 o + o 9 11 o + o 9 11 + + o 10 12 - - o 10 12 o - o " + }, + { + "local_env": "Pnma\nNi (4b) F[Ni](F)(F)(F)(F)F\nNa (4c) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Ni][Na].[Na].[Ni]\nF (8d) F[Ni][Na].[Na][Ni][Na]", + "composition": "F12Na4Ni4", + "cif_symmetrized": "data_NaNiF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 7.77\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NaNiF3\n_chemical_formula_sum 'Na4 Ni4 F12'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.06 0.25 0.98 1.0\n Ni Ni1 4 0.0 0.0 0.5 1.0\n F F2 8 0.2 0.55 0.2 1.0\n F F3 4 0.04 0.75 0.6 1.0\n", + "cif_p1": "data_NaNiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.6\n_cell_length_c 7.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiF3\n_chemical_formula_sum 'Na4 Ni4 F12'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.02 0.94 0.75 1.0\n Na Na13 1 0.52 0.56 0.25 1.0\n Na Na14 1 0.48 0.44 0.75 1.0\n Na Na15 1 0.98 0.06 0.25 1.0\n Ni Ni16 1 0.5 0.0 0.5 1.0\n Ni Ni17 1 0.0 0.5 0.5 1.0\n Ni Ni18 1 0.0 0.5 0.0 1.0\n Ni Ni19 1 0.5 0.0 0.0 1.0\n F F0 1 0.7 0.3 0.45 1.0\n F F1 1 0.2 0.2 0.55 1.0\n F F2 1 0.8 0.8 0.05 1.0\n F F3 1 0.3 0.7 0.95 1.0\n F F4 1 0.3 0.7 0.55 1.0\n F F5 1 0.8 0.8 0.45 1.0\n F F6 1 0.2 0.2 0.95 1.0\n F F7 1 0.7 0.3 0.05 1.0\n F F8 1 0.1 0.46 0.25 1.0\n F F9 1 0.6 0.04 0.75 1.0\n F F10 1 0.4 0.96 0.25 1.0\n F F11 1 0.9 0.54 0.75 1.0\n", + "zmatrix": "Na\nNa 1 5.2\nNa 1 3.8 2 49\nNa 2 3.8 3 85 1 -180\nNi 3 3.2 4 37 2 100\nNi 1 3.2 3 56 2 50\nNi 2 3.4 6 69 5 114\nNi 4 3.3 2 62 5 84\nF 5 2.0 2 35 4 57\nF 6 2.0 5 17 3 -84\nF 2 2.6 9 118 4 -52\nF 3 2.3 1 42 6 -147\nF 6 2.0 3 45 1 57\nF 2 2.6 9 71 13 68\nF 3 2.6 12 71 10 -58\nF 8 2.0 2 35 4 -57\nF 6 2.0 7 17 2 -26\nF 5 2.0 3 49 9 118\nF 2 2.4 13 67 11 -36\nF 3 2.3 14 53 9 92", + "mbid": "mb-log-kvrh-02280", + "atom_sequences": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F", + "atom_sequences_plusplus": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F 5.41 5.6 7.77 90 90 90", + "crystal_text_llm": "5.4 5.6 7.8\n90 90 90\nNa\n0.02 0.94 0.75\nNa\n0.52 0.56 0.25\nNa\n0.48 0.44 0.75\nNa\n0.98 0.06 0.25\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.50\nNi\n0.00 0.50 0.00\nNi\n0.50 0.00 0.00\nF\n0.70 0.30 0.45\nF\n0.20 0.20 0.55\nF\n0.80 0.80 0.05\nF\n0.30 0.70 0.95\nF\n0.30 0.70 0.55\nF\n0.80 0.80 0.45\nF\n0.20 0.20 0.95\nF\n0.70 0.30 0.05\nF\n0.10 0.46 0.25\nF\n0.60 0.04 0.75\nF\n0.40 0.96 0.25\nF\n0.90 0.54 0.75", + "slices": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 18 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 19 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 19 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 18 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "P2_1/c\nS (4e) [As][Fe][S@]1([As])[Fe][Fe]1[As]\nFe (4e) [S][Fe]1([As])([As])([As])S[Fe]S1\nAs (4e) [S][Fe][As]([Fe][S])[Fe].[S]", + "composition": "As4Fe4S4", + "cif_symmetrized": "data_FeAsS\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.74\n_cell_length_b 5.67\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeAsS\n_chemical_formula_sum 'Fe4 As4 S4'\n_cell_volume 173.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.29 0.01 0.3 1.0\n As As1 4 0.15 0.63 0.37 1.0\n S S2 4 0.35 0.13 0.68 1.0\n", + "cif_p1": "data_FeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.74\n_cell_length_c 5.76\n_cell_angle_alpha 112.08\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAsS\n_chemical_formula_sum 'Fe4 As4 S4'\n_cell_volume 173.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.49 0.71 0.2 1.0\n Fe Fe1 1 0.99 0.29 0.3 1.0\n Fe Fe2 1 0.51 0.29 0.8 1.0\n Fe Fe3 1 0.01 0.71 0.7 1.0\n As As4 1 0.63 0.85 0.63 1.0\n As As5 1 0.13 0.15 0.87 1.0\n As As6 1 0.37 0.15 0.37 1.0\n As As7 1 0.87 0.85 0.13 1.0\n S S8 1 0.63 0.35 0.18 1.0\n S S9 1 0.13 0.65 0.32 1.0\n S S10 1 0.37 0.65 0.82 1.0\n S S11 1 0.87 0.35 0.68 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 4.0 1 77\nFe 3 3.9 1 52 2 180\nAs 1 2.4 4 65 2 -57\nAs 3 2.4 4 69 5 178\nAs 3 2.4 6 83 2 14\nAs 1 2.4 5 83 2 -70\nS 1 2.2 2 28 7 -34\nS 4 2.2 1 26 9 -98\nS 3 2.2 4 28 5 34\nS 2 2.2 3 26 9 152", + "mbid": "mb-log-kvrh-02289", + "atom_sequences": "Fe Fe Fe Fe As As As As S S S S", + "atom_sequences_plusplus": "Fe Fe Fe Fe As As As As S S S S 5.67 5.74 5.76 112 90 90", + "crystal_text_llm": "5.7 5.7 5.8\n112 90 90\nFe\n0.49 0.71 0.20\nFe\n0.99 0.29 0.30\nFe\n0.51 0.29 0.80\nFe\n0.01 0.71 0.70\nAs\n0.63 0.85 0.63\nAs\n0.13 0.15 0.87\nAs\n0.37 0.15 0.37\nAs\n0.87 0.85 0.13\nS\n0.63 0.35 0.18\nS\n0.13 0.65 0.32\nS\n0.37 0.65 0.82\nS\n0.87 0.35 0.68", + "slices": "Fe Fe Fe Fe As As As As S S S S 0 10 o o - 0 9 o o o 0 6 o + o 0 2 o o - 0 8 o o o 0 7 o o o 0 4 o o o 1 7 o - o 1 8 o o o 1 11 o o o 1 5 + o - 1 6 + o o 1 9 + o o 1 3 + o o 2 6 o o o 2 5 o o o 2 10 o o o 2 4 o - o 2 11 o o o 2 8 o o + 3 11 - o o 3 4 - o o 3 7 - o + 3 9 o o o 3 10 o o o 3 5 o + o 4 10 o o o 5 11 - o o 6 8 o o o 7 9 + o o " + }, + { + "local_env": "P-6m2\nBa (1a) [Sb]1=[Pt][Sb]=[Pt]([Sb]=[Pt]1)[Ba][Sb]1[Pt][Sb]=[Pt][Sb]=[Pt]1\nPt (1d) [Ba][Sb]([Pt]1([Ba])([Ba])[Sb]2[Ba][Sb]1[Ba]2)[Ba]\nSb (1f) [Ba]1[Pt]234[Ba][Pt]561[Sb]4[Pt]([Ba]2)([Ba]3)([Ba]5)[Ba]6", + "composition": "BaPtSb", + "cif_symmetrized": "data_BaSbPt\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural BaSbPt\n_chemical_formula_sum 'Ba1 Sb1 Pt1'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_BaSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbPt\n_chemical_formula_sum 'Ba1 Sb1 Pt1'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Sb Sb0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ba\nSb 1 3.6\nPt 2 2.7 1 69", + "mbid": "mb-log-kvrh-02294", + "atom_sequences": "Ba Sb Pt", + "atom_sequences_plusplus": "Ba Sb Pt 4.61 4.61 4.97 90 90 120", + "crystal_text_llm": "4.6 4.6 5.0\n90 90 120\nBa\n0.00 0.00 0.00\nSb\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", + "slices": "Ba Sb Pt 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "C2/c\nB (2e) [As][B][As]\nCs (2e) [Cs][As][B]([As][Cs])([Cs])[Cs].[As][Cs].[As][Cs].[As].[As].[Cs]\nCs (4f) [As]B([Cs])[Cs].[Cs][As]B([Cs])[As].[Cs][As][Cs].[As]\nAs (4f) [B][As]", + "composition": "As4B2Cs6", + "cif_symmetrized": "data_Cs3BAs2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.2\n_cell_length_b 10.03\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Cs3BAs2\n_chemical_formula_sum 'Cs12 B4 As8'\n_cell_volume 980.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.2 0.05 0.98 1.0\n Cs Cs1 4 0.0 0.34 0.25 1.0\n B B2 4 0.0 0.29 0.75 1.0\n As As3 8 0.12 0.28 0.65 1.0\n", + "cif_p1": "data_Cs3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.15\n_cell_length_b 7.15\n_cell_length_c 10.22\n_cell_angle_alpha 75.68\n_cell_angle_beta 75.68\n_cell_angle_gamma 89.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3BAs2\n_chemical_formula_sum 'Cs6 B2 As4'\n_cell_volume 490.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.26 0.15 0.02 1.0\n Cs Cs1 1 0.34 0.66 0.75 1.0\n Cs Cs2 1 0.74 0.85 0.98 1.0\n Cs Cs3 1 0.66 0.34 0.25 1.0\n Cs Cs4 1 0.15 0.26 0.52 1.0\n Cs Cs5 1 0.85 0.74 0.48 1.0\n B B6 1 0.71 0.29 0.75 1.0\n B B7 1 0.29 0.71 0.25 1.0\n As As8 1 0.4 0.84 0.35 1.0\n As As9 1 0.84 0.4 0.85 1.0\n As As10 1 0.16 0.6 0.15 1.0\n As As11 1 0.6 0.16 0.65 1.0\n", + "zmatrix": "Cs\nCs 1 9.2\nCs 2 4.5 1 146\nCs 1 4.5 2 34 3 0\nCs 4 3.9 2 49 1 -26\nCs 2 3.9 4 49 3 26\nB 6 3.7 2 58 4 -74\nB 5 3.7 4 58 2 74\nAs 8 1.9 6 32 2 61\nAs 7 1.9 3 32 6 113\nAs 8 1.9 1 32 9 -180\nAs 7 1.9 5 32 10 180", + "mbid": "mb-log-kvrh-02303", + "atom_sequences": "Cs Cs Cs Cs Cs Cs B B As As As As", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs B B As As As As 7.15 7.15 10.22 75 75 89", + "crystal_text_llm": "7.2 7.2 10.2\n75 75 89\nCs\n0.26 0.15 0.02\nCs\n0.34 0.66 0.75\nCs\n0.74 0.85 0.98\nCs\n0.66 0.34 0.25\nCs\n0.15 0.26 0.52\nCs\n0.85 0.74 0.48\nB\n0.71 0.29 0.75\nB\n0.29 0.71 0.25\nAs\n0.40 0.84 0.35\nAs\n0.84 0.40 0.85\nAs\n0.16 0.60 0.15\nAs\n0.60 0.16 0.65", + "slices": "Cs Cs Cs Cs Cs Cs B B As As As As 0 2 - - - 0 2 o - - 0 10 o - o 0 10 o o o 0 9 - o - 0 9 o o - 0 8 o - o 0 7 o - o 0 11 o o - 0 6 o o - 0 1 o o - 0 3 o o o 1 4 o o o 1 9 - o o 1 9 o o o 1 10 o o + 1 11 o o o 1 11 o + o 1 6 o o o 1 8 o o o 1 5 o o o 1 2 o o o 2 10 o o + 2 10 + o + 2 8 o o + 2 7 o o + 2 3 o o + 2 11 o + o 2 6 o + o 2 9 o o o 2 9 o + o 3 8 o - o 3 8 o o o 3 11 o o o 3 4 o o o 3 10 o o o 3 10 + o o 3 7 o o o 3 9 o o - 3 5 o o o 4 5 - - o 4 5 - o o 4 11 - o o 4 11 o o o 4 10 o o o 4 9 - o o 4 6 - o o 4 8 o - o 4 8 o o o 4 7 o o o 5 11 o o o 5 11 o + o 5 6 o o o 5 8 o o o 5 8 + o o 5 10 + o o 5 7 + o o 5 9 o o o 6 11 o o o 6 9 o o o 7 10 o o o 7 8 o o o " + }, + { + "local_env": "Pna2_1\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nLi (4a) [Li][Se].[Se].[Se].[Se]\nGa (4a) [Se][Ga]([Se])[Se].[Se]", + "composition": "Ga4Li4Se8", + "cif_symmetrized": "data_LiGaSe2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 6.97\n_cell_length_b 8.36\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiGaSe2\n_chemical_formula_sum 'Li4 Ga4 Se8'\n_cell_volume 388.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.09 0.38 0.62 1.0\n Ga Ga1 4 0.07 0.87 0.62 1.0\n Se Se2 4 0.07 0.88 0.99 1.0\n Se Se3 4 0.09 0.37 0.01 1.0\n", + "cif_p1": "data_LiGaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66\n_cell_length_b 6.97\n_cell_length_c 8.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSe2\n_chemical_formula_sum 'Li4 Ga4 Se8'\n_cell_volume 388.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.91 0.62 1.0\n Li Li1 1 0.62 0.09 0.38 1.0\n Li Li2 1 0.62 0.59 0.12 1.0\n Li Li3 1 0.12 0.41 0.88 1.0\n Ga Ga4 1 0.62 0.57 0.63 1.0\n Ga Ga5 1 0.12 0.43 0.37 1.0\n Ga Ga6 1 0.12 0.93 0.13 1.0\n Ga Ga7 1 0.62 0.07 0.87 1.0\n Se Se8 1 0.51 0.91 0.63 1.0\n Se Se9 1 0.01 0.09 0.37 1.0\n Se Se10 1 0.01 0.59 0.13 1.0\n Se Se11 1 0.51 0.41 0.87 1.0\n Se Se12 1 0.99 0.07 0.88 1.0\n Se Se13 1 0.49 0.93 0.12 1.0\n Se Se14 1 0.49 0.43 0.38 1.0\n Se Se15 1 0.99 0.57 0.62 1.0\n", + "zmatrix": "Li\nLi 1 6.9\nLi 2 4.1 1 57\nLi 1 4.1 2 57 3 -180\nGa 2 4.0 1 31 4 -87\nGa 1 4.0 2 31 5 180\nGa 6 4.1 3 60 1 56\nGa 5 4.1 4 60 2 -56\nSe 5 2.5 1 37 6 146\nSe 6 2.5 2 73 4 -90\nSe 6 2.4 7 34 10 -2\nSe 5 2.4 8 34 4 35\nSe 8 2.5 12 110 5 62\nSe 7 2.5 3 37 11 180\nSe 5 2.4 6 34 2 39\nSe 5 2.5 12 109 15 -122", + "mbid": "mb-log-kvrh-02310", + "atom_sequences": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se 6.66 6.97 8.36 90 90 90", + "crystal_text_llm": "6.7 7.0 8.4\n90 90 90\nLi\n0.12 0.91 0.62\nLi\n0.62 0.09 0.38\nLi\n0.62 0.59 0.12\nLi\n0.12 0.41 0.88\nGa\n0.62 0.57 0.63\nGa\n0.12 0.43 0.37\nGa\n0.12 0.93 0.13\nGa\n0.62 0.07 0.87\nSe\n0.51 0.91 0.63\nSe\n0.01 0.09 0.37\nSe\n0.01 0.59 0.13\nSe\n0.51 0.41 0.87\nSe\n0.99 0.07 0.88\nSe\n0.49 0.93 0.12\nSe\n0.49 0.43 0.38\nSe\n0.99 0.57 0.62", + "slices": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se 0 15 - o o 0 9 o + o 0 12 - + o 0 8 o o o 1 13 o - o 1 8 o - o 1 14 o o o 1 9 + o o 2 11 o o - 2 14 o o o 2 13 o o o 2 10 + o o 3 12 - o o 3 15 - o o 3 10 o o + 3 11 o o o 4 14 o o o 4 11 o o o 4 8 o o o 4 15 o o o 5 9 o o o 5 10 o o o 5 15 - o o 5 14 o o o 6 10 o o o 6 12 - + - 6 9 o + o 6 13 o o o 7 8 o - o 7 13 o - + 7 11 o o o 7 12 o o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Si]1234[Sm]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Sm]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Sm]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Sm]12[Rh]2%10%11[Si]%12468[Rh]41%10[Sm]35[Rh]%11%124[Sm]792\nRh (3g) [Sm]1[Si]234[Sm][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Sm][Si]38([Rh]5[Rh]613)[Sm]2", + "composition": "Rh3Si2Sm", + "cif_symmetrized": "data_SmSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmSi2Rh3\n_chemical_formula_sum 'Sm1 Si2 Rh3'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SmSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSi2Rh3\n_chemical_formula_sum 'Sm1 Si2 Rh3'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.67 0.33 0.0 1.0\n Si Si2 1 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.5 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.0 0.5 1.0\n Rh Rh5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sm\nSi 1 3.2\nSi 2 3.2 1 60\nRh 3 2.4 2 49 1 90\nRh 2 2.4 4 69 1 -76\nRh 3 2.4 4 69 1 76", + "mbid": "mb-log-kvrh-02315", + "atom_sequences": "Sm Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Sm Si Si Rh Rh Rh 5.57 5.57 3.69 90 90 120", + "crystal_text_llm": "5.6 5.6 3.7\n90 90 119\nSm\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "Sm Si Si Rh Rh Rh 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 1 5 + o - 1 5 + o o 2 5 o o - 2 5 o o o 2 3 o o - 2 3 o o o 2 4 o + - 2 4 o + o 3 4 o + o 3 4 o o o 3 5 o o o 3 5 + o o 4 5 o - o 4 5 + o o " + }, + { + "local_env": "P2_12_12_1\nF (4a) F[Te]F.F[Te]F.[F].[F]\nF (4a) F[Te]F.[F]\nF (4a) F[Te]F.[F]\nTe (4a) F[Te]F.[F].[F].[F]\nF (4a) F[Te]F.[F].[F].[F]", + "composition": "F16Te4", + "cif_symmetrized": "data_TeF4\n_symmetry_space_group_name_H-M P2_12_12_1\n_cell_length_a 5.58\n_cell_length_b 6.22\n_cell_length_c 9.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 19\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 341.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.15 1.0 0.62 1.0\n F F1 4 0.06 0.29 0.75 1.0\n F F2 4 0.09 0.84 0.04 1.0\n F F3 4 0.14 0.04 0.28 1.0\n F F4 4 0.2 0.26 0.05 1.0\n", + "cif_p1": "data_TeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 6.22\n_cell_length_c 9.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 341.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.15 1.0 0.62 1.0\n Te Te1 1 0.35 0.0 0.12 1.0\n Te Te2 1 0.65 0.5 0.38 1.0\n Te Te3 1 0.85 0.5 0.88 1.0\n F F4 1 0.7 0.24 0.95 1.0\n F F5 1 0.09 0.84 0.04 1.0\n F F6 1 0.59 0.66 0.96 1.0\n F F7 1 0.44 0.71 0.25 1.0\n F F8 1 0.14 0.04 0.28 1.0\n F F9 1 0.36 0.96 0.78 1.0\n F F10 1 0.64 0.46 0.72 1.0\n F F11 1 0.41 0.16 0.54 1.0\n F F12 1 0.06 0.29 0.75 1.0\n F F13 1 0.86 0.54 0.22 1.0\n F F14 1 0.91 0.34 0.46 1.0\n F F15 1 0.3 0.74 0.55 1.0\n F F16 1 0.56 0.21 0.25 1.0\n F F17 1 0.8 0.76 0.45 1.0\n F F18 1 0.94 0.79 0.75 1.0\n F F19 1 0.2 0.26 0.05 1.0\n", + "zmatrix": "Te\nTe 1 8.0\nTe 2 4.3 1 31\nTe 3 5.0 1 68 2 -124\nF 4 1.9 3 106 1 103\nF 3 5.0 2 71 1 -55\nF 4 1.9 5 88 1 47\nF 3 2.2 6 12 1 -53\nF 2 1.9 3 74 8 -91\nF 1 1.9 7 22 4 -112\nF 4 1.9 7 85 5 87\nF 11 2.9 3 56 9 12\nF 12 2.9 11 72 5 73\nF 3 1.9 8 80 2 83\nF 3 1.9 14 85 12 59\nF 1 1.9 10 87 3 17\nF 2 2.2 3 11 14 65\nF 3 1.9 14 87 15 88\nF 4 2.2 11 78 7 -90\nF 2 1.9 9 87 17 -87", + "mbid": "mb-log-kvrh-02320", + "atom_sequences": "Te Te Te Te F F F F F F F F F F F F F F F F", + "atom_sequences_plusplus": "Te Te Te Te F F F F F F F F F F F F F F F F 5.58 6.22 9.83 90 90 90", + "crystal_text_llm": "5.6 6.2 9.8\n90 90 90\nTe\n0.15 1.00 0.62\nTe\n0.35 0.00 0.12\nTe\n0.65 0.50 0.38\nTe\n0.85 0.50 0.88\nF\n0.70 0.24 0.95\nF\n0.09 0.84 0.04\nF\n0.59 0.66 0.96\nF\n0.44 0.71 0.25\nF\n0.14 0.04 0.28\nF\n0.36 0.96 0.78\nF\n0.64 0.46 0.72\nF\n0.41 0.16 0.54\nF\n0.06 0.29 0.75\nF\n0.86 0.54 0.22\nF\n0.91 0.34 0.46\nF\n0.30 0.74 0.55\nF\n0.56 0.21 0.25\nF\n0.80 0.76 0.45\nF\n0.94 0.79 0.75\nF\n0.20 0.26 0.05", + "slices": "Te Te Te Te F F F F F F F F F F F F F F F F 0 18 - o o 0 12 o + o 0 15 o o o 0 9 o o o 0 11 o + o 1 5 o - o 1 19 o o o 1 8 o o o 1 7 o - o 1 16 o o o 2 16 o o o 2 7 o o o 2 14 o o o 2 13 o o o 2 17 o o o 3 10 o o o 3 4 o o o 3 6 o o o 3 12 + o o 3 18 o o o 7 8 o + o 7 13 o o o 8 16 o o o 9 12 o + o 9 18 - o o 10 12 + o o 10 18 o o o 13 16 o o o " + }, + { + "local_env": "P-3m1\nSn (1a) [N][Sn]([N])([N])[N].[N].[N]\nLi (2d) [Li]N([Li])[Li].[Li][N].[N].[N]\nN (2d) [Li][N]([Li])([Li])[Li].[Sn].[Sn].[Sn]", + "composition": "Li2N2Sn", + "cif_symmetrized": "data_Li2SnN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2SnN2\n_chemical_formula_sum 'Li2 Sn1 N2'\n_cell_volume 51.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.62 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Li2SnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SnN2\n_chemical_formula_sum 'Li2 Sn1 N2'\n_cell_volume 51.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.38 1.0\n Li Li1 1 0.33 0.67 0.62 1.0\n Sn Sn2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.77 1.0\n N N4 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Li\nLi 1 2.3\nSn 1 2.8 2 99\nN 2 2.1 1 59 3 144\nN 1 2.1 2 59 3 36", + "mbid": "mb-log-kvrh-02321", + "atom_sequences": "Li Li Sn N N", + "atom_sequences_plusplus": "Li Li Sn N N 3.3 3.3 5.51 90 90 120", + "crystal_text_llm": "3.3 3.3 5.5\n90 90 120\nLi\n0.67 0.33 0.38\nLi\n0.33 0.67 0.62\nSn\n0.00 0.00 0.00\nN\n0.67 0.33 0.77\nN\n0.33 0.67 0.23", + "slices": "Li Li Sn N N 0 4 o o o 0 4 o - o 0 4 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 1 3 - o o 1 3 o + o 1 3 o o o 1 4 o o o 2 4 - - o 2 4 o o o 2 4 o - o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "Cm\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si]4)[Si][Re]126[Re]58([Si]73)[Si]1\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si][Re@]58[Re@]26[Si]73)[Si]4\nSi (1a) [Si]1[Re@]23[Si][Re@]45[Re@@]61[Re@]17[Si]2[Si]2461[Si]3[Re@@]572\nSi (1a) [Si]1[Re]234[Re]561[Si]1783[Si]2[Re@]2([Si]57)[Si][Re@]41[Re@]68[Si]2\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Si]2[Re@@]28[Si]69%10[Re@]72[Si]31\nRe (1a) [Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6.[Si].[Si]\nRe (1a) [Si]1[Si][Re]234([Si]1)[Si][Si][Si]4[Si]3[Si]2\nRe (1a) [Si]1[Si][Re]2345[Si]1[Si@]([Si]3)([Si]4)[Si]5[Si][Si]2\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re@@]2([Re@@]34[Si])[Si]\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re]12([Re]34([Si]1)[Si])[Si]\nRe (1a) [Si][Re]12([Si])([Si])[Si][Si]2[Si]1.[Si].[Si]\nSi (1a) [Si][Re]123[Re]45([Si@]62[Re]271[Si]1834[Si]7[Re]1[Si]8[Re@]562)[Si]\nSi (1a) [Si][Re]123[Si]4567[Re]82([Si]234[Re@@]31[Si]7[Re]5[Si]6[Re@@]823)[Si]\nRe (1a) [Si][Si@]12[Si][Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si]1[Si]234[Re]1([Si]2)([Si]3)([Si]4[Si])[Si]\nRe (1a) [Si][Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si][Re]123([Si][Si]1)[Si][Si]3([Si]2)([Si])[Si]", + "composition": "Re8Si14", + "cif_symmetrized": "data_Re4Si7\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 23.41\n_cell_length_b 3.14\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Re4Si7\n_chemical_formula_sum 'Re16 Si28'\n_cell_volume 615.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.98 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n Si Si2 2 0.04 0.0 0.27 1.0\n Si Si3 2 0.04 0.5 0.78 1.0\n Si Si4 2 0.08 0.5 0.07 1.0\n Si Si5 2 0.09 0.0 0.58 1.0\n Re Re6 2 0.12 0.5 0.36 1.0\n Re Re7 2 0.13 0.0 0.87 1.0\n Si Si8 2 0.17 0.0 0.17 1.0\n Si Si9 2 0.2 0.5 0.56 1.0\n Si Si10 2 0.21 0.5 0.94 1.0\n Re Re11 2 0.25 0.0 0.74 1.0\n Re Re12 2 0.25 0.5 0.24 1.0\n Si Si13 2 0.29 0.0 0.04 1.0\n Si Si14 2 0.3 0.5 0.52 1.0\n Si Si15 2 0.34 0.5 0.82 1.0\n Si Si16 2 0.34 0.0 0.32 1.0\n Re Re17 2 0.37 0.5 0.11 1.0\n Re Re18 2 0.38 0.0 0.62 1.0\n Si Si19 2 0.42 0.0 0.92 1.0\n Si Si20 2 0.44 0.5 0.33 1.0\n Si Si21 2 0.46 0.5 0.69 1.0\n", + "cif_p1": "data_Re4Si7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 8.37\n_cell_length_c 11.81\n_cell_angle_alpha 92.58\n_cell_angle_beta 97.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re4Si7\n_chemical_formula_sum 'Re8 Si14'\n_cell_volume 307.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.26 0.5 1.0\n Re Re1 1 0.13 0.89 0.26 1.0\n Re Re6 1 0.87 0.13 0.75 1.0\n Re Re8 1 0.5 0.5 0.99 1.0\n Re Re14 1 0.62 0.38 0.25 1.0\n Re Re15 1 0.38 0.64 0.76 1.0\n Re Re17 1 0.25 0.76 0.5 1.0\n Re Re18 1 1.0 0.02 1.0 1.0\n Si Si2 1 0.96 0.73 0.92 1.0\n Si Si3 1 0.58 0.08 0.16 1.0\n Si Si4 1 0.83 0.83 0.66 1.0\n Si Si5 1 0.04 0.31 0.08 1.0\n Si Si7 1 0.3 0.44 0.61 1.0\n Si Si9 1 0.46 0.22 0.91 1.0\n Si Si10 1 0.2 0.48 0.41 1.0\n Si Si11 1 0.71 0.96 0.42 1.0\n Si Si12 1 0.16 0.18 0.33 1.0\n Si Si13 1 0.91 0.42 0.81 1.0\n Si Si16 1 0.29 0.06 0.59 1.0\n Si Si19 1 0.06 0.67 0.12 1.0\n Si Si20 1 0.42 0.93 0.83 1.0\n Si Si21 1 0.66 0.68 0.32 1.0\n", + "zmatrix": "Re\nRe 1 6.3\nRe 1 3.2 2 138\nRe 3 4.5 1 109 2 0\nRe 1 3.1 2 43 3 180\nRe 4 3.1 3 73 1 -1\nRe 2 3.1 6 2 5 21\nRe 3 3.1 4 68 6 178\nSi 6 2.5 4 55 7 -130\nSi 5 2.7 1 92 3 0\nSi 7 2.5 6 50 9 2\nSi 5 2.5 10 61 1 -135\nSi 6 2.4 1 20 7 76\nSi 8 2.5 4 31 3 -48\nSi 13 2.4 5 25 7 45\nSi 7 2.5 2 53 11 1\nSi 5 2.5 1 53 15 -79\nSi 6 2.5 3 25 14 84\nSi 3 2.5 1 51 13 86\nSi 2 2.4 12 19 5 135\nSi 6 2.5 9 61 11 -67\nSi 2 2.5 15 39 5 -46", + "mbid": "mb-log-kvrh-02331", + "atom_sequences": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si 3.14 8.37 11.81 92 97 90", + "crystal_text_llm": "3.1 8.4 11.8\n92 97 89\nRe\n0.75 0.26 0.50\nRe\n0.13 0.89 0.26\nRe\n0.87 0.13 0.75\nRe\n0.50 0.50 0.99\nRe\n0.62 0.38 0.25\nRe\n0.38 0.64 0.76\nRe\n0.25 0.76 0.50\nRe\n1.00 0.02 1.00\nSi\n0.96 0.73 0.92\nSi\n0.58 0.08 0.16\nSi\n0.83 0.83 0.66\nSi\n0.04 0.31 0.08\nSi\n0.30 0.44 0.61\nSi\n0.46 0.22 0.91\nSi\n0.20 0.48 0.41\nSi\n0.71 0.96 0.42\nSi\n0.16 0.18 0.33\nSi\n0.91 0.42 0.81\nSi\n0.29 0.06 0.59\nSi\n0.06 0.67 0.12\nSi\n0.42 0.93 0.83\nSi\n0.66 0.68 0.32", + "slices": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 16 o o o 0 16 + o o 0 15 o - o 0 18 o o o 0 18 + o o 0 14 o o o 0 14 + o o 0 12 o o o 0 12 + o o 1 19 o o o 1 21 - o o 1 21 o o o 1 9 - + o 1 9 o + o 1 15 - o o 1 15 o o o 1 16 o + o 2 18 o o o 2 18 + o o 2 10 o - o 2 20 o - o 2 20 + - o 2 13 o o o 2 13 + o o 2 17 o o o 3 13 o o o 3 17 - o o 3 17 o o o 3 11 o o + 3 11 + o + 3 8 - o o 3 8 o o o 3 19 o o + 3 19 + o + 4 11 o o o 4 11 + o o 4 9 o o o 4 16 o o o 4 16 + o o 4 14 o o o 4 14 + o o 4 21 o o o 5 12 o o o 5 17 - o o 5 17 o o o 5 10 - o o 5 10 o o o 5 8 - o o 5 8 o o o 5 20 o o o 6 14 o o o 6 21 - o o 6 21 o o o 6 15 - o o 6 15 o o o 6 10 - o o 6 10 o o o 6 18 o + o 7 20 o - o 7 20 + - o 7 8 o - o 7 13 o o o 7 13 + o o 7 9 o o + 7 9 + o + 7 11 + o + 8 17 o o o 8 20 o o o 8 20 + o o 8 19 + o + 9 11 o o o 9 11 + o o 9 16 o o o 9 16 + o o 10 18 o + o 10 18 + + o 10 20 o o o 10 20 + o o 11 13 - o - 11 13 o o - 11 19 o o o 12 17 - o o 12 17 o o o 12 14 o o o 13 20 o - o 13 17 - o o 13 17 o o o 14 16 o o o 14 21 - o o 14 21 o o o 15 21 o o o 15 16 o + o 15 16 + + o 15 18 o + o 15 18 + + o 19 21 - o o 19 21 o o o " + }, + { + "local_env": "P6_3/mmc\nB (2b) [W][B@]12B3[W]4[W]567B1[W@]16[B@]25[W@]31[W]47\nB (2d) [W][B@@]12B3[B@]45[W@]67[W@@]81[W@@]12[W]4[W]571[B@]368\nW (4f) B1=BB2[B]B([B]1)[W]1342[B][B]4([B]1)[B]3\nB (4f) [W]12[W]3[W]1B1[W]45B2[B]15B34", + "composition": "B8W4", + "cif_symmetrized": "data_B2W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 14.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural B2W\n_chemical_formula_sum 'B8 W4'\n_cell_volume 111.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.33 0.67 0.98 1.0\n B B1 2 0.0 0.0 0.25 1.0\n B B2 2 0.33 0.67 0.75 1.0\n W W3 4 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_B2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 14.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2W\n_chemical_formula_sum 'B8 W4'\n_cell_volume 111.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 1.0 0.75 1.0\n B B1 1 1.0 0.0 0.25 1.0\n B B2 1 0.67 0.33 0.25 1.0\n B B3 1 0.33 0.67 0.75 1.0\n B B4 1 0.67 0.33 0.48 1.0\n B B5 1 0.33 0.67 0.52 1.0\n B B6 1 0.33 0.67 0.98 1.0\n B B7 1 0.67 0.33 0.02 1.0\n W W8 1 0.67 0.33 0.63 1.0\n W W9 1 0.33 0.67 0.37 1.0\n W W10 1 0.33 0.67 0.13 1.0\n W W11 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "B\nB 1 8.8\nB 2 1.7 1 53\nB 1 1.7 3 64 2 0\nB 3 3.2 2 90 4 0\nB 5 1.9 4 45 1 0\nB 4 3.2 1 90 6 -180\nB 3 3.2 2 90 5 180\nW 5 2.2 6 70 4 0\nW 6 2.2 5 70 3 0\nW 8 2.4 3 48 10 0\nW 7 2.4 4 48 9 0", + "mbid": "mb-log-kvrh-02332", + "atom_sequences": "B B B B B B B B W W W W", + "atom_sequences_plusplus": "B B B B B B B B W W W W 3.02 3.02 14.09 90 90 120", + "crystal_text_llm": "3.0 3.0 14.1\n90 90 120\nB\n0.00 1.00 0.75\nB\n1.00 0.00 0.25\nB\n0.67 0.33 0.25\nB\n0.33 0.67 0.75\nB\n0.67 0.33 0.48\nB\n0.33 0.67 0.52\nB\n0.33 0.67 0.98\nB\n0.67 0.33 0.02\nW\n0.67 0.33 0.63\nW\n0.33 0.67 0.37\nW\n0.33 0.67 0.13\nW\n0.67 0.33 0.87", + "slices": "B B B B B B B B W W W W 0 3 - o o 0 3 o + o 0 3 o o o 0 8 o + o 0 8 - o o 0 8 - + o 0 11 o + o 0 11 - o o 0 11 - + o 1 2 o o o 1 2 o - o 1 2 + o o 1 9 + - o 1 9 + o o 1 9 o - o 1 10 + - o 1 10 + o o 1 10 o - o 2 9 + o o 2 9 o - o 2 9 o o o 2 10 + o o 2 10 o - o 2 10 o o o 3 8 o o o 3 8 o + o 3 8 - o o 3 11 o o o 3 11 o + o 3 11 - o o 4 5 o o o 4 5 o - o 4 5 + o o 4 8 o o o 4 9 + o o 4 9 o - o 4 9 o o o 5 9 o o o 5 8 o o o 5 8 o + o 5 8 - o o 6 7 - o + 6 7 o + + 6 7 o o + 6 10 o o + 6 11 o o o 6 11 o + o 6 11 - o o 7 11 o o - 7 10 + o o 7 10 o - o 7 10 o o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Ti]345[Ga]6[Ti@]72[Ga]2[Ti@@]81[Ti@@]14[Ti@]45[Ti@]57[Ti@]76[Ga]3[Ti@@]31[Ga]8[Ti]245[Ga]73\nGa (2c) [Ti]12[Ti@]34[Ti]567[Ti@]82[Ti]29%10[Ti@]%111[Ti]13([Ti@]45[Ti]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nTi (2d) [Ti]1[Ga]2[Ti]3[Ti]4[Ga]5[Ti]1[Ti]125([Ga]34)[Ga]2[Ti]3[Ga]1[Ti]23", + "composition": "Ga2Ti4", + "cif_symmetrized": "data_Ti2Ga\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2Ga\n_chemical_formula_sum 'Ti4 Ga2'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ti Ti1 2 0.33 0.67 0.75 1.0\n Ga Ga2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ti2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Ga\n_chemical_formula_sum 'Ti4 Ga2'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.25 1.0\n Ti Ti1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.75 1.0\n Ga Ga5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nTi 1 3.0 2 92\nTi 3 2.7 1 62 2 -37\nGa 2 2.6 1 46 4 90\nGa 1 2.6 2 46 4 90", + "mbid": "mb-log-kvrh-02335", + "atom_sequences": "Ti Ti Ti Ti Ga Ga", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ga Ga 4.53 4.53 5.47 90 90 120", + "crystal_text_llm": "4.5 4.5 5.5\n90 90 120\nTi\n0.67 0.33 0.25\nTi\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25", + "slices": "Ti Ti Ti Ti Ga Ga 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 5 o o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + + 1 2 o o + 1 2 + + + 1 5 o o o 1 5 o o + 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o - 2 4 - - - 2 4 o o - 2 3 o o - 2 3 o o o 3 5 - - o 3 5 o - o 3 5 o o o 3 4 - o o 3 4 - - o 3 4 o o o " + }, + { + "local_env": "Pna2_1\nTi (4a) [N][Ti]([N])([N])[N]\nZn (4a) [N][Zn]([N])([N])[N]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]", + "composition": "N8Ti4Zn4", + "cif_symmetrized": "data_TiZnN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.7\n_cell_length_b 6.58\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural TiZnN2\n_chemical_formula_sum 'Ti4 Zn4 N8'\n_cell_volume 196.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.08 0.37 1.0 1.0\n Zn Zn1 4 0.09 0.88 1.0 1.0\n N N2 4 0.07 0.39 0.37 1.0\n N N3 4 0.09 0.86 0.39 1.0\n", + "cif_p1": "data_TiZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.7\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZnN2\n_chemical_formula_sum 'Ti4 Zn4 N8'\n_cell_volume 196.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 0.08 0.37 1.0\n Ti Ti1 1 0.5 0.92 0.63 1.0\n Ti Ti2 1 0.5 0.42 0.87 1.0\n Ti Ti3 1 1.0 0.58 0.13 1.0\n Zn Zn4 1 1.0 0.09 0.88 1.0\n Zn Zn5 1 0.5 0.91 0.12 1.0\n Zn Zn6 1 0.5 0.41 0.38 1.0\n Zn Zn7 1 1.0 0.59 0.62 1.0\n N N8 1 0.37 0.07 0.39 1.0\n N N9 1 0.87 0.93 0.61 1.0\n N N10 1 0.87 0.43 0.89 1.0\n N N11 1 0.37 0.57 0.11 1.0\n N N12 1 0.39 0.09 0.86 1.0\n N N13 1 0.89 0.91 0.14 1.0\n N N14 1 0.89 0.41 0.36 1.0\n N N15 1 0.39 0.59 0.64 1.0\n", + "zmatrix": "Ti\nTi 1 5.7\nTi 2 3.3 1 54\nTi 1 3.3 2 54 3 -180\nZn 3 3.2 1 46 2 -135\nZn 4 3.2 2 46 1 135\nZn 1 3.2 4 60 3 36\nZn 2 3.2 7 59 3 71\nN 7 2.1 1 74 3 -88\nN 2 1.9 8 38 6 -87\nN 3 1.9 8 37 5 40\nN 7 2.1 6 37 4 -104\nN 3 1.9 9 55 11 -104\nN 4 1.9 6 38 10 -66\nN 4 1.9 1 32 8 -32\nN 3 1.9 2 32 7 -32", + "mbid": "mb-log-kvrh-02338", + "atom_sequences": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N 5.25 5.7 6.58 90 90 90", + "crystal_text_llm": "5.2 5.7 6.6\n90 90 90\nTi\n1.00 0.08 0.37\nTi\n0.50 0.92 0.63\nTi\n0.50 0.42 0.87\nTi\n1.00 0.58 0.13\nZn\n1.00 0.09 0.88\nZn\n0.50 0.91 0.12\nZn\n0.50 0.41 0.38\nZn\n1.00 0.59 0.62\nN\n0.37 0.07 0.39\nN\n0.87 0.93 0.61\nN\n0.87 0.43 0.89\nN\n0.37 0.57 0.11\nN\n0.39 0.09 0.86\nN\n0.89 0.91 0.14\nN\n0.89 0.41 0.36\nN\n0.39 0.59 0.64", + "slices": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N 0 13 o - o 0 9 o - o 0 14 o o o 0 8 + o o 1 15 o o o 1 8 o + o 1 12 o + o 1 9 o o o 2 12 o o o 2 15 o o o 2 11 o o + 2 10 o o o 3 10 o o - 3 14 o o o 3 13 o o o 3 11 + o o 4 9 o - o 4 13 o - + 4 10 o o o 4 12 + o o 5 11 o o o 5 12 o + - 5 8 o + o 5 13 o o o 6 8 o o o 6 11 o o o 6 15 o o o 6 14 o o o 7 14 o o o 7 10 o o o 7 9 o o o 7 15 + o o " + }, + { + "local_env": "Pnma\nMn (4b) F[Mn](F)(F)(F)(F)F\nK (4c) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Mn][K].[K][Mn]\nF (8d) [K][Mn][K].F[Mn]", + "composition": "F12K4Mn4", + "cif_symmetrized": "data_KMnF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.01\n_cell_length_b 8.5\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KMnF3\n_chemical_formula_sum 'K4 Mn4 F12'\n_cell_volume 307.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 1.0 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n F F2 8 0.23 0.02 0.23 1.0\n F F3 4 0.0 0.25 0.54 1.0\n", + "cif_p1": "data_KMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.03\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnF3\n_chemical_formula_sum 'K4 Mn4 F12'\n_cell_volume 307.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K12 1 0.99 0.0 0.75 1.0\n K K13 1 0.49 0.5 0.75 1.0\n K K14 1 0.51 0.5 0.25 1.0\n K K15 1 0.01 1.0 0.25 1.0\n Mn Mn16 1 0.0 0.5 0.0 1.0\n Mn Mn17 1 0.5 0.0 0.5 1.0\n Mn Mn18 1 0.5 0.0 0.0 1.0\n Mn Mn19 1 0.0 0.5 0.5 1.0\n F F0 1 0.73 0.27 0.52 1.0\n F F1 1 0.23 0.23 0.98 1.0\n F F2 1 0.77 0.77 0.48 1.0\n F F3 1 0.27 0.73 0.02 1.0\n F F4 1 0.27 0.73 0.48 1.0\n F F5 1 0.77 0.77 0.02 1.0\n F F6 1 0.23 0.23 0.52 1.0\n F F7 1 0.73 0.27 0.98 1.0\n F F8 1 0.5 0.96 0.75 1.0\n F F9 1 0.0 0.54 0.75 1.0\n F F10 1 1.0 0.46 0.25 1.0\n F F11 1 0.5 0.04 0.25 1.0\n", + "zmatrix": "K\nK 1 4.2\nK 2 4.3 1 89\nK 3 4.2 2 89 1 180\nMn 4 3.7 3 56 2 -133\nMn 1 3.6 2 55 3 -46\nMn 3 3.7 6 70 5 -60\nMn 2 3.6 4 36 3 -91\nF 6 2.1 2 49 1 -58\nF 2 2.9 6 87 8 89\nF 3 2.9 9 61 2 61\nF 5 2.1 3 48 4 58\nF 8 2.1 3 48 4 -58\nF 3 2.9 12 63 11 -65\nF 6 2.1 8 6 2 79\nF 2 2.8 1 44 10 50\nF 2 2.8 11 60 13 -76\nF 8 2.1 2 54 15 122\nF 3 2.9 11 62 14 62\nF 6 2.1 7 7 3 6", + "mbid": "mb-log-kvrh-02346", + "atom_sequences": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F", + "atom_sequences_plusplus": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F 6.01 6.03 8.5 90 90 90", + "crystal_text_llm": "6.0 6.0 8.5\n90 90 90\nK\n0.99 0.00 0.75\nK\n0.49 0.50 0.75\nK\n0.51 0.50 0.25\nK\n0.01 1.00 0.25\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.50 0.00 0.00\nMn\n0.00 0.50 0.50\nF\n0.73 0.27 0.52\nF\n0.23 0.23 0.98\nF\n0.77 0.77 0.48\nF\n0.27 0.73 0.02\nF\n0.27 0.73 0.48\nF\n0.77 0.77 0.02\nF\n0.23 0.23 0.52\nF\n0.73 0.27 0.98\nF\n0.50 0.96 0.75\nF\n0.00 0.54 0.75\nF\n1.00 0.46 0.25\nF\n0.50 0.04 0.25", + "slices": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F 0 10 o - o 0 13 o - + 0 16 o - o 0 16 + - o 0 8 o o o 0 15 o o o 0 12 + - o 0 11 + - + 0 17 + - o 0 17 + o o 0 14 + o o 0 9 + o o 1 14 o o o 1 9 o o o 1 12 o o o 1 11 o o + 1 17 o o o 1 17 + o o 1 8 o o o 1 15 o o o 1 16 o - o 1 16 o o o 1 10 o o o 1 13 o o + 2 9 o o - 2 19 o o o 2 19 o + o 2 14 o o o 2 18 - o o 2 18 o o o 2 11 o o o 2 12 o o o 2 15 o o - 2 8 o o o 2 13 o o o 2 10 o o o 3 13 - o o 3 18 - o o 3 18 - + o 3 10 - o o 3 15 - + - 3 19 - + o 3 19 o + o 3 8 - + o 3 11 o o o 3 12 o o o 3 9 o + - 3 14 o + o 4 15 - o - 4 18 - o o 4 13 - o o 4 9 o o - 4 17 o o - 4 11 o o o 5 12 o - o 5 19 o o o 5 14 o o o 5 10 o - o 5 16 o - o 5 8 o o o 6 11 o - o 6 9 o o - 6 19 o o o 6 16 o - - 6 13 o - o 6 15 o o - 7 18 - o o 7 8 - o o 7 10 - o o 7 14 o o o 7 12 o o o 7 17 o o o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Cu]4567[Cu@]89[Cu]%10%11%121[Cu@@]14[Cu@@]45[Cu]5%13%147[Cu]7%15%163[Cu@]3([Cu]%17%18%192[Cu]2%20%12([Cu@]%101[Cu@]3%19%20)[Cu@]9%11[Cu@@]%182[Cu@]7%17[Cu@]%13%15[Cu@]685)[Cu@@]4%14%16\nCu (2c) [Cu]123[Cu]4567[Tb]89%102[Cu]2%11%121[Tb]1%1334[Cu]34%145[Cu]5%1568[Cu]6723[Cu]23%111[Cu]19%126[Cu]%105[Tb]%14%1531[Cu]%1342\nCu (3g) [Cu]12345[Cu]6789[Cu]%10%111[Tb]1%124[Tb]4%133[Cu]326[Tb]268[Tb]89%10[Cu]9%10%111[Cu]1%1157[Cu]5432[Cu]%12%1391[Cu]68%10%115", + "composition": "Cu5Tb", + "cif_symmetrized": "data_TbCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbCu5\n_chemical_formula_sum 'Tb1 Cu5'\n_cell_volume 89.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TbCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu5\n_chemical_formula_sum 'Tb1 Cu5'\n_cell_volume 89.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.67 0.33 0.0 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Tb\nCu 1 3.2\nCu 1 3.2 2 84\nCu 2 2.5 1 59 3 -96\nCu 2 2.5 3 30 4 59\nCu 5 2.5 3 60 1 66", + "mbid": "mb-log-kvrh-02349", + "atom_sequences": "Tb Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Tb Cu Cu Cu Cu Cu 5.0 5.0 4.13 90 90 120", + "crystal_text_llm": "5.0 5.0 4.1\n90 90 120\nTb\n0.00 0.00 0.00\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.50 0.50 0.50\nCu\n0.33 0.67 0.00", + "slices": "Tb Cu Cu Cu Cu Cu 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o - - 0 2 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 2 o - o 1 2 + o o 1 4 o o o 1 4 o - o 1 5 o - o 1 5 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o o + 3 4 o o - 3 4 o o o 3 5 o o o 3 5 o - o 3 5 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P6_3/m\nCe (2c) Br[Ce](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Ce](Br)(Br)Br.Br[Ce](Br)(Br)Br.Br[Ce]", + "composition": "Br6Ce2", + "cif_symmetrized": "data_CeBr3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.18\n_cell_length_b 8.18\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural CeBr3\n_chemical_formula_sum 'Ce2 Br6'\n_cell_volume 252.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.33 0.67 0.25 1.0\n Br Br1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_CeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.18\n_cell_length_b 8.18\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeBr3\n_chemical_formula_sum 'Ce2 Br6'\n_cell_volume 252.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.67 0.33 0.75 1.0\n Ce Ce1 1 0.33 0.67 0.25 1.0\n Br Br2 1 0.91 0.61 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.61 0.7 0.75 1.0\n Br Br5 1 0.39 0.3 0.25 1.0\n Br Br6 1 0.3 0.91 0.75 1.0\n Br Br7 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "Ce\nCe 1 5.2\nBr 1 3.1 2 68\nBr 2 3.1 1 68 3 180\nBr 2 3.1 1 36 3 -86\nBr 1 3.1 2 36 5 -180\nBr 2 3.1 4 75 5 -78\nBr 1 3.1 3 75 6 78", + "mbid": "mb-log-kvrh-02350", + "atom_sequences": "Ce Ce Br Br Br Br Br Br", + "atom_sequences_plusplus": "Ce Ce Br Br Br Br Br Br 8.18 8.18 4.36 90 90 120", + "crystal_text_llm": "8.2 8.2 4.4\n90 90 120\nCe\n0.67 0.33 0.75\nCe\n0.33 0.67 0.25\nBr\n0.91 0.61 0.25\nBr\n0.09 0.39 0.75\nBr\n0.61 0.70 0.75\nBr\n0.39 0.30 0.25\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", + "slices": "Ce Ce Br Br Br Br Br Br 0 5 o o o 0 5 o o + 0 6 o - o 0 4 o o o 0 7 o o o 0 7 o o + 0 2 o o o 0 2 o o + 0 3 + o o 1 3 o o - 1 3 o o o 1 2 - o o 1 6 o o - 1 6 o o o 1 5 o o o 1 4 o o - 1 4 o o o 1 7 o + o 2 5 o o o 2 4 o o - 2 4 o o o 2 3 + o - 2 3 + o o 2 7 o o o 2 6 + o - 2 6 + o o 3 7 - o o 3 7 - o + 3 6 o o o 3 5 o o o 3 5 o o + 3 4 o o o 4 5 o o o 4 5 o o + 4 7 o + o 4 7 o + + 4 6 o o o 5 6 o - - 5 6 o - o 5 7 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "Cmcm\nPd (2b) [Pd]1[S]2[Pd][Pd]3[Pd]1[Pd]1423[S]2[Pd][Pd]4[Pd]1[Pd]2\nS (2c) [Pd]12[Pd]3S4562[Pd@@]21[Pd@]15[Pd@@]34[Pd@]621\nPd (4g) [Pd]12[Pd]3[Pd@@]41[S@]1[Pd]5674[S@]23[Pd@]25[Pd@]36[Pd]1[Pd@]723", + "composition": "Pd6S2", + "cif_symmetrized": "data_Pd3S\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.47\n_cell_length_b 5.43\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Pd3S\n_chemical_formula_sum 'Pd12 S4'\n_cell_volume 258.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 8 0.2 0.15 0.25 1.0\n Pd Pd1 4 0.0 0.5 0.0 1.0\n S S2 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_Pd3S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd3S\n_chemical_formula_sum 'Pd6 S2'\n_cell_volume 129.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.15 0.54 0.75 1.0\n Pd Pd1 1 0.54 0.15 0.75 1.0\n Pd Pd2 1 1.0 0.0 0.0 1.0\n Pd Pd3 1 1.0 0.0 0.5 1.0\n Pd Pd4 1 0.46 0.85 0.25 1.0\n Pd Pd5 1 0.85 0.46 0.25 1.0\n S S6 1 0.31 0.31 0.25 1.0\n S S7 1 0.69 0.69 0.75 1.0\n", + "zmatrix": "Pd\nPd 1 2.9\nPd 2 5.4 1 115\nPd 2 2.9 3 30 1 -158\nPd 1 3.6 2 90 3 -18\nPd 3 2.9 4 57 5 11\nS 5 2.4 6 52 1 -62\nS 1 2.4 2 52 5 -62", + "mbid": "mb-log-kvrh-02356", + "atom_sequences": "Pd Pd Pd Pd Pd Pd S S", + "atom_sequences_plusplus": "Pd Pd Pd Pd Pd Pd S S 4.62 4.62 6.37 90 90 107", + "crystal_text_llm": "4.6 4.6 6.4\n90 90 107\nPd\n0.15 0.54 0.75\nPd\n0.54 0.15 0.75\nPd\n1.00 0.00 0.00\nPd\n1.00 0.00 0.50\nPd\n0.46 0.85 0.25\nPd\n0.85 0.46 0.25\nS\n0.31 0.31 0.25\nS\n0.69 0.69 0.75", + "slices": "Pd Pd Pd Pd Pd Pd S S 0 1 - o o 0 1 o o o 0 1 o + o 0 3 - + o 0 3 - o o 0 2 - + + 0 2 - o + 0 7 - o o 0 7 o o o 1 3 - o o 1 3 o o o 1 2 - o + 1 2 o o + 1 7 o o o 1 7 o - o 2 7 o - - 2 4 o - o 2 4 + - o 2 5 o o o 2 5 o - o 2 6 + o o 3 4 o - o 3 4 + - o 3 7 o - o 3 5 o o o 3 5 o - o 3 6 + o o 4 5 - o o 4 5 o o o 4 5 o + o 4 6 o + o 4 6 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "Fddd\nP (4f) [P][P][P]\nK (4g) [K]P1P=P[P](P=P1)([K])[K].[P][P].[P][P]\nK (4g) [P]P([K])[K].[P]P([K])[K].[P]P([K])[K].[P][P][K]\nP (8h) [P][P][P]", + "composition": "K8P12", + "cif_symmetrized": "data_K2P3\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 8.4\n_cell_length_b 14.95\n_cell_length_c 18.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K32 P48'\n_cell_volume 2377.09\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 16 0.0 0.0 0.13 1.0\n K K1 16 0.0 0.0 0.36 1.0\n P P2 32 0.03 0.18 0.75 1.0\n P P3 16 0.0 0.14 0.5 1.0\n", + "cif_p1": "data_K2P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4\n_cell_length_b 8.57\n_cell_length_c 10.36\n_cell_angle_alpha 78.54\n_cell_angle_beta 66.07\n_cell_angle_gamma 60.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K8 P12'\n_cell_volume 594.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.5 1.0\n K K1 1 0.5 0.25 1.0 1.0\n K K2 1 0.99 0.75 0.02 1.0\n K K3 1 0.26 0.75 0.48 1.0\n K K4 1 0.74 0.25 0.52 1.0\n K K5 1 0.5 0.75 0.0 1.0\n K K6 1 0.75 0.75 0.5 1.0\n K K7 1 0.01 0.25 0.98 1.0\n P P8 1 0.42 0.6 0.75 1.0\n P P9 1 0.02 0.96 0.25 1.0\n P P10 1 0.27 0.46 0.75 1.0\n P P11 1 0.17 0.1 0.25 1.0\n P P12 1 0.98 0.04 0.75 1.0\n P P13 1 0.28 0.9 0.75 1.0\n P P14 1 0.72 0.1 0.25 1.0\n P P15 1 0.73 0.54 0.25 1.0\n P P16 1 0.98 0.6 0.75 1.0\n P P17 1 0.58 0.4 0.25 1.0\n P P18 1 0.83 0.9 0.75 1.0\n P P19 1 0.02 0.4 0.25 1.0\n", + "zmatrix": "K\nK 1 6.3\nK 1 8.6 2 85\nK 1 4.3 3 40 2 71\nK 1 4.2 4 61 2 -48\nK 3 4.2 4 49 1 70\nK 4 4.2 5 61 3 -51\nK 2 4.2 1 45 5 180\nP 4 3.4 5 51 7 -65\nP 4 3.4 6 51 1 -98\nP 9 2.2 4 70 8 11\nP 1 3.5 10 90 4 -163\nP 5 3.4 2 51 9 131\nP 9 2.2 4 70 7 74\nP 5 3.3 1 53 12 1\nP 5 3.4 3 19 4 38\nP 7 3.5 9 83 13 -53\nP 16 2.2 15 30 5 -116\nP 17 2.2 7 73 14 -71\nP 12 2.2 1 70 18 -74", + "mbid": "mb-log-kvrh-02359", + "atom_sequences": "K K K K K K K K P P P P P P P P P P P P", + "atom_sequences_plusplus": "K K K K K K K K P P P P P P P P P P P P 8.4 8.57 10.36 78 66 60", + "crystal_text_llm": "8.4 8.6 10.4\n78 66 60\nK\n0.25 0.25 0.50\nK\n0.50 0.25 1.00\nK\n0.99 0.75 0.02\nK\n0.26 0.75 0.48\nK\n0.74 0.25 0.52\nK\n0.50 0.75 0.00\nK\n0.75 0.75 0.50\nK\n0.01 0.25 0.98\nP\n0.42 0.60 0.75\nP\n0.02 0.96 0.25\nP\n0.27 0.46 0.75\nP\n0.17 0.10 0.25\nP\n0.98 0.04 0.75\nP\n0.28 0.90 0.75\nP\n0.72 0.10 0.25\nP\n0.73 0.54 0.25\nP\n0.98 0.60 0.75\nP\n0.58 0.40 0.25\nP\n0.83 0.90 0.75\nP\n0.02 0.40 0.25", + "slices": "K K K K K K K K P P P P P P P P P P P P 0 11 o o o 0 13 o - o 0 12 - o o 0 19 o o o 0 4 - o o 0 4 o o o 0 16 - o o 0 14 o o o 0 17 o o o 0 10 o o o 1 11 o o + 1 10 o o o 1 7 o o o 1 7 + o o 1 19 o o + 1 12 o o o 1 18 o - o 1 14 o o + 1 8 o o o 1 17 o o + 2 16 o o - 2 19 + o o 2 15 o o o 2 18 o o - 2 14 o + o 2 10 + o - 2 8 + o - 2 13 + o - 2 12 o + - 2 9 + o o 2 5 + o o 2 5 o o o 3 10 o o o 3 16 - o o 3 9 o o o 3 12 - + o 3 18 - o o 3 17 o o o 3 15 o o o 3 8 o o o 3 11 o + o 3 13 o o o 3 6 o o o 3 6 - o o 4 14 o o o 4 18 o - o 4 17 o o o 4 10 o o o 4 8 o o o 4 11 + o o 4 9 + - o 4 12 o o o 4 19 + o o 4 15 o o o 5 8 o o - 5 17 o o o 5 13 o o - 5 11 o + o 5 9 o o o 5 16 o o - 5 15 o o o 5 18 o o - 6 15 o o o 6 8 o o o 6 13 o o o 6 19 + o o 6 16 o o o 6 9 + o o 6 14 o + o 6 18 o o o 7 12 - o o 7 9 o - + 7 14 - o + 7 17 - o + 7 15 - o + 7 13 o - o 7 11 o o + 7 10 o o o 7 16 - o o 7 19 o o + 8 10 o o o 8 13 o o o 9 14 - + o 9 11 o + o 10 16 - o o 11 19 o o o 12 18 o - o 12 13 + - o 14 17 o o o 15 17 o o o 15 19 + o o 16 18 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [In][Y]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Y]23[In][Y]451[In][Y]16([In]4)[In]5[Y]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Y", + "cif_symmetrized": "data_YIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YIn3\n_chemical_formula_sum 'Y1 In3'\n_cell_volume 100.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YIn3\n_chemical_formula_sum 'Y1 In3'\n_cell_volume 100.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n In In3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Y\nIn 1 3.3\nIn 2 3.3 1 60\nIn 3 3.3 1 60 2 71", + "mbid": "mb-log-kvrh-02362", + "atom_sequences": "Y In In In", + "atom_sequences_plusplus": "Y In In In 4.65 4.65 4.65 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nY\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50", + "slices": "Y In In In 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/c\nO (2e) [S]O[S]\nO (4f) O=S\nO (4f) O=S\nO (4f) O=S\nS (4f) [O]S(=O)(=O)[O]\nK (4f) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "K4O14S4", + "cif_symmetrized": "data_K2S2O7\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 12.68\n_cell_length_b 7.46\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural K2S2O7\n_chemical_formula_sum 'K8 S8 O28'\n_cell_volume 701.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.15 0.34 0.85 1.0\n S S1 8 0.1 0.19 0.36 1.0\n O O2 8 0.06 0.29 0.5 1.0\n O O3 8 0.15 0.3 0.22 1.0\n O O4 8 0.17 0.03 0.41 1.0\n O O5 4 0.0 0.08 0.25 1.0\n", + "cif_p1": "data_K2S2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.42\n_cell_angle_alpha 88.21\n_cell_angle_beta 88.21\n_cell_angle_gamma 60.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2S2O7\n_chemical_formula_sum 'K4 S4 O14'\n_cell_volume 350.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2 0.51 0.85 1.0\n K K1 1 0.51 0.2 0.35 1.0\n K K2 1 0.49 0.8 0.65 1.0\n K K3 1 0.8 0.49 0.15 1.0\n S S4 1 0.08 0.71 0.36 1.0\n S S5 1 0.29 0.92 0.14 1.0\n S S6 1 0.92 0.29 0.64 1.0\n S S7 1 0.71 0.08 0.86 1.0\n O O8 1 0.2 0.13 0.09 1.0\n O O9 1 0.87 0.8 0.41 1.0\n O O10 1 0.85 0.45 0.78 1.0\n O O11 1 0.55 0.15 0.72 1.0\n O O12 1 0.8 0.87 0.91 1.0\n O O13 1 0.65 0.23 0.0 1.0\n O O14 1 0.92 0.08 0.75 1.0\n O O15 1 0.77 0.35 0.5 1.0\n O O16 1 0.35 0.77 1.0 1.0\n O O17 1 0.45 0.85 0.28 1.0\n O O18 1 0.15 0.55 0.22 1.0\n O O19 1 0.08 0.92 0.25 1.0\n O O20 1 0.23 0.65 0.5 1.0\n O O21 1 0.13 0.2 0.59 1.0\n", + "zmatrix": "K\nK 1 4.4\nK 1 3.9 2 73\nK 2 3.9 3 58 1 -180\nS 2 3.6 1 58 3 -68\nS 5 3.0 4 46 3 89\nS 3 3.6 4 58 2 68\nS 7 3.0 1 46 2 -89\nO 2 3.3 5 81 6 -110\nO 3 3.2 4 48 7 94\nO 7 1.5 3 49 8 -84\nO 8 1.5 2 27 1 33\nO 11 3.1 3 67 10 75\nO 2 2.8 4 46 9 30\nO 8 1.7 7 28 12 126\nO 7 1.5 11 112 15 116\nO 3 2.8 1 46 11 -83\nO 6 1.5 3 27 4 -33\nO 5 1.5 2 49 9 -26\nO 6 1.7 5 28 18 -126\nO 5 1.5 19 112 20 -116\nO 12 3.1 2 67 1 57", + "mbid": "mb-log-kvrh-02382", + "atom_sequences": "K K K K S S S S O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K S S S S O O O O O O O O O O O O O O 7.36 7.36 7.42 88 88 60", + "crystal_text_llm": "7.4 7.4 7.4\n88 88 60\nK\n0.20 0.51 0.85\nK\n0.51 0.20 0.35\nK\n0.49 0.80 0.65\nK\n0.80 0.49 0.15\nS\n0.08 0.71 0.36\nS\n0.29 0.92 0.14\nS\n0.92 0.29 0.64\nS\n0.71 0.08 0.86\nO\n0.20 0.13 0.09\nO\n0.87 0.80 0.41\nO\n0.85 0.45 0.78\nO\n0.55 0.15 0.72\nO\n0.80 0.87 0.91\nO\n0.65 0.23 0.00\nO\n0.92 0.08 0.75\nO\n0.77 0.35 0.50\nO\n0.35 0.77 1.00\nO\n0.45 0.85 0.28\nO\n0.15 0.55 0.22\nO\n0.08 0.92 0.25\nO\n0.23 0.65 0.50\nO\n0.13 0.20 0.59", + "slices": "K K K K S S S S O O O O O O O O O O O O O O 0 21 o o o 0 10 - o o 0 8 o o + 0 18 o o + 0 12 - o o 0 11 o o o 0 13 o o + 0 20 o o o 0 16 o o o 1 8 o o o 1 17 o - o 1 21 o o o 1 18 o o o 1 20 o o o 1 11 o o o 1 9 o - o 1 13 o o o 1 15 o o o 2 20 o o o 2 16 o o o 2 21 o + o 2 17 o o o 2 15 o o o 2 10 o o o 2 9 o o o 2 11 o + o 2 12 o o o 3 13 o o o 3 15 o o o 3 16 o o - 3 17 o o o 3 8 + o o 3 10 o o - 3 12 o o - 3 18 + o o 3 9 o o o 4 18 o o o 4 9 - o o 4 20 o o o 4 19 o o o 5 16 o o - 5 19 o o o 5 17 o o o 5 8 o + o 6 14 o o o 6 15 o o o 6 21 + o o 6 10 o o o 7 12 o - o 7 11 o o o 7 14 o o o 7 13 o o + " + }, + { + "local_env": "I4/mmm\nEu (1a) [Eu]1[P@]23P4[Pd@]56[Pd@]78[P@]91P1[Pd@@]%10%11[Pd@@]2([Pd@]23P([Pd@@]1%112)P1[Pd@@]79[Pd@]451)P%10P68\nPd (2d) [Pd]123[Eu]456P783[Eu]394P4%106[Pd]6%115P5%122[Eu]2%131[Eu]165P5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nP (2e) [P]P123[Pd]4[Pd]2[Pd]1[Pd]34", + "composition": "EuP2Pd2", + "cif_symmetrized": "data_Eu(PPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu(PPd)2\n_chemical_formula_sum 'Eu2 P4 Pd4'\n_cell_volume 174.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.39 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Eu(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.77\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PPd)2\n_chemical_formula_sum 'Eu1 P2 Pd2'\n_cell_volume 87.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.39 0.39 0.78 1.0\n P P2 1 0.61 0.61 0.22 1.0\n Pd Pd3 1 0.75 0.25 0.5 1.0\n Pd Pd4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Eu\nP 1 3.8\nP 1 3.2 2 69\nPd 3 2.5 2 36 1 -90\nPd 2 2.5 3 36 4 -180", + "mbid": "mb-log-kvrh-02384", + "atom_sequences": "Eu P P Pd Pd", + "atom_sequences_plusplus": "Eu P P Pd Pd 4.19 4.19 5.77 111 111 90", + "crystal_text_llm": "4.2 4.2 5.8\n111 111 90\nEu\n0.00 0.00 0.00\nP\n0.39 0.39 0.78\nP\n0.61 0.61 0.22\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Eu P P Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nMn (1a) F[Mn](F)(F)(F)(F)F\nF (2c) F[Mn]([K])[K].[K][Mn][K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Mn].[K]", + "composition": "F4K2Mn", + "cif_symmetrized": "data_K2MnF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 13.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2MnF4\n_chemical_formula_sum 'K4 Mn2 F8'\n_cell_volume 243.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.35 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.16 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 7.37\n_cell_angle_alpha 106.76\n_cell_angle_beta 106.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2MnF4\n_chemical_formula_sum 'K2 Mn1 F4'\n_cell_volume 121.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.35 0.35 0.71 1.0\n K K1 1 0.65 0.65 0.29 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n F F3 1 0.16 0.16 0.32 1.0\n F F4 1 0.84 0.84 0.68 1.0\n F F5 1 0.0 0.5 0.0 1.0\n F F6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 4.1\nMn 2 3.6 1 76\nF 3 2.1 1 0 2 180\nF 2 2.6 1 47 4 180\nF 3 2.1 2 54 4 119\nF 3 2.1 2 54 6 123", + "mbid": "mb-log-kvrh-02388", + "atom_sequences": "K K Mn F F F F", + "atom_sequences_plusplus": "K K Mn F F F F 4.25 4.25 7.37 106 106 90", + "crystal_text_llm": "4.3 4.3 7.4\n106 106 90\nK\n0.35 0.35 0.71\nK\n0.65 0.65 0.29\nMn\n0.00 0.00 0.00\nF\n0.16 0.16 0.32\nF\n0.84 0.84 0.68\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", + "slices": "K K Mn F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 5 o o o 1 5 + o o 1 6 o o o 1 6 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) P12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[P@]34[Y]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Y]P56([Y]2)[Ni]2784P41([Y]P8([Ni]32)([Y]4)[Ni]6)[Ni]57\nP (2e) [Y]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Y]452[P@@]1([Y@@]784)[Y@]635", + "composition": "Ni2P2Y", + "cif_symmetrized": "data_Y(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(NiP)2\n_chemical_formula_sum 'Y2 Ni4 P4'\n_cell_volume 142.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Y(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.45\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(NiP)2\n_chemical_formula_sum 'Y1 Ni2 P2'\n_cell_volume 71.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.38 0.38 0.75 1.0\n P P4 1 0.62 0.62 0.25 1.0\n", + "zmatrix": "Y\nNi 1 3.1\nNi 2 2.7 1 63\nP 2 2.3 3 53 1 -101\nP 3 2.3 2 53 1 -79", + "mbid": "mb-log-kvrh-02403", + "atom_sequences": "Y Ni Ni P P", + "atom_sequences_plusplus": "Y Ni Ni P P 3.89 3.89 5.45 110 110 90", + "crystal_text_llm": "3.9 3.9 5.4\n110 110 90\nY\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.38 0.38 0.75\nP\n0.62 0.62 0.25", + "slices": "Y Ni Ni P P 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P-1\nS (2i) [P]S[Ti]\nS (2i) [P]S[Ti]\nS (2i) [P][S]\nS (2i) [P][S]([Ti])[Ti]\nTl (2i) [S].[S].[S].[S].[S].[S].[S].[S].[S].[Tl]\nP (2i) [S][P]([S])([S])[S]\nTi (2i) [S][Ti]([S])([S])([S])([S])[S]\nS (2i) [Ti]1[Ti]S1", + "composition": "P2S10Ti2Tl2", + "cif_symmetrized": "data_TiTlPS5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.75\n_cell_length_b 7.12\n_cell_length_c 9.41\n_cell_angle_alpha 106.78\n_cell_angle_beta 99.72\n_cell_angle_gamma 91.61\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural TiTlPS5\n_chemical_formula_sum 'Ti2 Tl2 P2 S10'\n_cell_volume 424.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.5 0.72 1.0 1.0\n Tl Tl1 2 0.27 0.31 0.56 1.0\n P P2 2 0.28 0.89 0.73 1.0\n S S3 2 0.17 0.69 0.83 1.0\n S S4 2 0.18 0.16 0.83 1.0\n S S5 2 0.23 0.81 0.51 1.0\n S S6 2 0.35 0.54 0.13 1.0\n S S7 2 0.41 0.06 0.17 1.0\n", + "cif_p1": "data_TiTlPS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75\n_cell_length_b 7.12\n_cell_length_c 9.41\n_cell_angle_alpha 106.78\n_cell_angle_beta 99.72\n_cell_angle_gamma 91.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlPS5\n_chemical_formula_sum 'Ti2 Tl2 P2 S10'\n_cell_volume 424.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.28 0.0 1.0\n Ti Ti1 1 0.5 0.72 1.0 1.0\n Tl Tl2 1 0.73 0.69 0.44 1.0\n Tl Tl3 1 0.27 0.31 0.56 1.0\n P P4 1 0.28 0.89 0.73 1.0\n P P5 1 0.72 0.11 0.27 1.0\n S S6 1 0.17 0.69 0.83 1.0\n S S7 1 0.35 0.54 0.13 1.0\n S S8 1 0.41 0.06 0.17 1.0\n S S9 1 0.59 0.94 0.83 1.0\n S S10 1 0.18 0.16 0.83 1.0\n S S11 1 0.77 0.19 0.49 1.0\n S S12 1 0.65 0.46 0.87 1.0\n S S13 1 0.23 0.81 0.51 1.0\n S S14 1 0.82 0.84 0.17 1.0\n S S15 1 0.83 0.31 0.17 1.0\n", + "zmatrix": "Ti\nTi 1 9.0\nTl 1 4.3 2 30\nTl 2 4.3 3 52 1 0\nP 2 3.2 4 62 3 60\nP 1 3.2 3 62 4 -60\nS 5 2.1 2 49 4 59\nS 1 2.3 3 53 6 138\nS 6 2.1 1 54 8 78\nS 5 2.1 2 54 7 -171\nS 4 3.2 7 71 2 75\nS 6 2.0 9 115 4 11\nS 2 2.3 4 53 10 -101\nS 5 2.0 7 114 10 125\nS 3 3.2 8 67 1 81\nS 6 2.1 1 49 9 -171", + "mbid": "mb-log-kvrh-02405", + "atom_sequences": "Ti Ti Tl Tl P P S S S S S S S S S S", + "atom_sequences_plusplus": "Ti Ti Tl Tl P P S S S S S S S S S S 6.75 7.12 9.41 106 99 91", + "crystal_text_llm": "6.7 7.1 9.4\n106 99 91\nTi\n0.50 0.28 0.00\nTi\n0.50 0.72 1.00\nTl\n0.73 0.69 0.44\nTl\n0.27 0.31 0.56\nP\n0.28 0.89 0.73\nP\n0.72 0.11 0.27\nS\n0.17 0.69 0.83\nS\n0.35 0.54 0.13\nS\n0.41 0.06 0.17\nS\n0.59 0.94 0.83\nS\n0.18 0.16 0.83\nS\n0.77 0.19 0.49\nS\n0.65 0.46 0.87\nS\n0.23 0.81 0.51\nS\n0.82 0.84 0.17\nS\n0.83 0.31 0.17", + "slices": "Ti Ti Tl Tl P P S S S S S S S S S S 0 10 o o - 0 8 o o o 0 7 o o o 0 9 o - - 0 12 o o - 0 15 o o o 1 6 o o o 1 7 o o + 1 8 o + + 1 12 o o o 1 9 o o o 1 14 o o + 2 7 o o o 2 5 o + o 2 5 o o o 2 13 o o o 2 13 + o o 2 9 o o o 2 15 o o o 2 11 o o o 2 11 o + o 2 14 o o o 3 10 o o o 3 13 o - o 3 13 o o o 3 11 - o o 3 11 o o o 3 6 o o o 3 4 o o o 3 4 o - o 3 8 o o o 3 12 o o o 4 13 o o o 4 6 o o o 4 10 o + o 4 9 o o o 5 8 o o o 5 14 o - o 5 15 o o o 5 11 o o o " + }, + { + "local_env": "C2/m\nAg (1a) [O][Ag]([O])([O])[O]\nNa (1c) [O][Na].[O].[O].[O].[O].[O]\nO (2i) [Ag]O[Ag].[Na][Na].[Na]", + "composition": "AgNaO2", + "cif_symmetrized": "data_NaAgO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.63\n_cell_length_b 3.05\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NaAgO2\n_chemical_formula_sum 'Na2 Ag2 O4'\n_cell_volume 110.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.5 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n O O2 4 0.07 0.5 0.24 1.0\n", + "cif_p1": "data_NaAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 6.44\n_cell_angle_alpha 61.31\n_cell_angle_beta 118.69\n_cell_angle_gamma 130.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgO2\n_chemical_formula_sum 'Na1 Ag1 O2'\n_cell_volume 55.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.33 0.67 0.76 1.0\n O O3 1 0.67 0.33 0.24 1.0\n", + "zmatrix": "Na\nAg 1 3.6\nO 1 2.4 2 146\nO 2 2.1 1 42 3 180", + "mbid": "mb-log-kvrh-02423", + "atom_sequences": "Na Ag O O", + "atom_sequences_plusplus": "Na Ag O O 3.65 3.65 6.44 61 118 130", + "crystal_text_llm": "3.6 3.6 6.4\n61 118 130\nNa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.33 0.67 0.76\nO\n0.67 0.33 0.24", + "slices": "Na Ag O O 0 3 - o o 0 3 o + o 0 3 o o o 0 2 o o o 0 2 o - o 0 2 + o o 1 2 - - - 1 2 o o - 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [In]S([In])([In])[In]\nS (2a) [In][S]([In])[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nIn (2a) [S].[S].[S].[S].[S].[S].[S].[S].[Br].[In]\nBr (2a) [S]/[In]=[In]\\S[In](Br)[S].[S][In]S/[In]=[In]\\[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[S].[Br].[Br]\nIn (2a) [S][In]([S])[S].[S].[S].[S]", + "composition": "Br2In10S10", + "cif_symmetrized": "data_In5S5Br\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 4.0\n_cell_length_b 9.24\n_cell_length_c 15.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural In5S5Br\n_chemical_formula_sum 'In10 S10 Br2'\n_cell_volume 559.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.14 0.61 1.0\n In In1 2 0.0 0.39 0.03 1.0\n In In2 2 0.0 0.52 0.76 1.0\n In In3 2 0.0 0.81 0.8 1.0\n In In4 2 0.0 0.89 0.4 1.0\n S S5 2 0.0 0.03 0.25 1.0\n S S6 2 0.0 0.3 0.86 1.0\n S S7 2 0.0 0.57 0.16 1.0\n S S8 2 0.0 0.77 0.56 1.0\n S S9 2 0.0 0.94 0.95 1.0\n Br Br10 2 0.0 0.4 0.46 1.0\n", + "cif_p1": "data_In5S5Br\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 9.24\n_cell_length_c 15.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In5S5Br\n_chemical_formula_sum 'In10 S10 Br2'\n_cell_volume 559.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.89 0.4 1.0\n In In1 1 0.5 0.11 0.9 1.0\n In In2 1 0.5 0.61 0.53 1.0\n In In3 1 0.0 0.39 0.03 1.0\n In In4 1 0.5 0.19 0.3 1.0\n In In5 1 0.0 0.81 0.8 1.0\n In In6 1 0.5 0.48 0.26 1.0\n In In7 1 0.0 0.52 0.76 1.0\n In In8 1 0.5 0.86 0.11 1.0\n In In9 1 0.0 0.14 0.61 1.0\n S S12 1 0.5 0.7 0.36 1.0\n S S13 1 0.0 0.3 0.86 1.0\n S S14 1 0.5 0.43 0.66 1.0\n S S15 1 0.0 0.57 0.16 1.0\n S S16 1 0.0 0.77 0.56 1.0\n S S17 1 0.5 0.23 0.06 1.0\n S S18 1 0.5 0.06 0.45 1.0\n S S19 1 0.0 0.94 0.95 1.0\n S S20 1 0.0 0.03 0.25 1.0\n S S21 1 0.5 0.97 0.75 1.0\n Br Br10 1 0.0 0.4 0.46 1.0\n Br Br11 1 0.5 0.6 0.96 1.0\n", + "zmatrix": "In\nIn 1 10.6\nIn 1 3.8 2 24\nIn 1 7.3 3 87 2 -116\nIn 4 5.0 3 38 1 -171\nIn 3 5.0 1 86 2 -36\nIn 5 2.8 4 55 3 -25\nIn 6 2.8 3 55 2 -29\nIn 7 4.2 1 65 4 60\nIn 8 4.2 2 65 3 60\nS 7 2.6 3 36 1 34\nS 8 2.6 2 26 10 95\nS 8 2.6 3 38 10 56\nS 7 2.6 4 38 9 56\nS 3 2.6 1 45 6 17\nS 4 2.6 5 44 7 112\nS 5 2.6 10 31 13 99\nS 6 2.6 8 131 12 0\nS 5 2.6 17 91 16 51\nS 6 2.6 18 91 15 51\nBr 3 2.9 10 41 13 -170\nBr 6 3.7 12 49 8 -134", + "mbid": "mb-log-kvrh-02428", + "atom_sequences": "In In In In In In In In In In S S S S S S S S S S Br Br", + "atom_sequences_plusplus": "In In In In In In In In In In S S S S S S S S S S Br Br 4.0 9.24 15.14 90 90 90", + "crystal_text_llm": "4.0 9.2 15.1\n90 90 90\nIn\n0.00 0.89 0.40\nIn\n0.50 0.11 0.90\nIn\n0.50 0.61 0.53\nIn\n0.00 0.39 0.03\nIn\n0.50 0.19 0.30\nIn\n0.00 0.81 0.80\nIn\n0.50 0.48 0.26\nIn\n0.00 0.52 0.76\nIn\n0.50 0.86 0.11\nIn\n0.00 0.14 0.61\nS\n0.50 0.70 0.36\nS\n0.00 0.30 0.86\nS\n0.50 0.43 0.66\nS\n0.00 0.57 0.16\nS\n0.00 0.77 0.56\nS\n0.50 0.23 0.06\nS\n0.50 0.06 0.45\nS\n0.00 0.94 0.95\nS\n0.00 0.03 0.25\nS\n0.50 0.97 0.75\nBr\n0.00 0.40 0.46\nBr\n0.50 0.60 0.96", + "slices": "In In In In In In In In In In S S S S S S S S S S Br Br 0 10 - o o 0 10 o o o 0 16 - + o 0 16 o + o 0 14 o o o 0 18 o + o 0 9 o + o 1 17 o - o 1 17 + - o 1 11 o o o 1 11 + o o 1 19 o - o 1 15 o o + 1 8 o - + 2 20 o o o 2 20 + o o 2 14 o o o 2 14 + o o 2 12 o o o 2 10 o o o 3 15 - o o 3 15 o o o 3 21 - o - 3 21 o o - 3 11 o o - 3 13 o o o 4 18 o o o 4 18 + o o 4 16 o o o 4 6 o o o 4 20 + o o 4 20 o o o 5 19 - o o 5 19 o o o 5 7 o o o 5 17 o o o 5 21 o o o 5 21 - o o 6 13 o o o 6 13 + o o 6 10 o o o 6 20 + o o 6 20 o o o 7 12 - o o 7 12 o o o 7 11 o o o 7 21 o o o 7 21 - o o 8 13 o o o 8 13 + o o 8 17 o o - 8 17 + o - 8 18 o + o 8 18 + + o 8 21 o o - 8 15 o + o 9 16 - o o 9 16 o o o 9 19 - - o 9 19 o - o 9 12 - o o 9 12 o o o 9 14 o - o 9 20 o o o 10 20 + o o 10 20 o o o 11 21 o o o 11 21 - o o 12 20 + o o 12 20 o o o 13 21 o o - 13 21 - o - 14 20 o o o 15 21 o o - 16 20 + o o 16 20 o o o 17 21 o o o 17 21 - o o 20 20 + o o 21 21 + o o " + }, + { + "local_env": "P4/nmm\nN (2b) [Ti][N]([Ti])([Ti])[Ti]\nN (2c) N#[Ti]\nSr (2c) [N][Sr][N].[N].[N].[N]\nTi (2c) [N][Ti]([N])([N])([N])[N]", + "composition": "N4Sr2Ti2", + "cif_symmetrized": "data_SrTiN2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SrTiN2\n_chemical_formula_sum 'Sr2 Ti2 N4'\n_cell_volume 118.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.16 1.0\n Ti Ti1 2 0.0 0.5 0.59 1.0\n N N2 2 0.0 0.0 0.5 1.0\n N N3 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_SrTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiN2\n_chemical_formula_sum 'Sr2 Ti2 N4'\n_cell_volume 118.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.16 1.0\n Sr Sr7 1 0.25 0.25 0.84 1.0\n Ti Ti4 1 0.25 0.25 0.41 1.0\n Ti Ti5 1 0.75 0.75 0.59 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 5.9\nTi 2 3.3 1 28\nTi 3 3.1 1 61 2 0\nN 4 1.8 2 55 3 180\nN 3 1.8 1 55 4 180\nN 3 2.1 4 42 5 -90\nN 3 2.1 4 42 7 180", + "mbid": "mb-log-kvrh-02429", + "atom_sequences": "Sr Sr Ti Ti N N N N", + "atom_sequences_plusplus": "Sr Sr Ti Ti N N N N 3.9 3.9 7.76 90 90 90", + "crystal_text_llm": "3.9 3.9 7.8\n90 90 90\nSr\n0.75 0.75 0.16\nSr\n0.25 0.25 0.84\nTi\n0.25 0.25 0.41\nTi\n0.75 0.75 0.59\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", + "slices": "Sr Sr Ti Ti N N N N 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o + o 0 4 o o - 0 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 1 2 o o o 1 5 o o + 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 3 4 o o o " + }, + { + "local_env": "Cmcm\nN (4a) [Hf]1[Hf]2[Hf]3[N]42[Hf]1[Hf]4[Hf]3\nHf (4c) [N][Hf]([Zn])([Zn])[N]\nZn (4c) [Zn]12[Hf]3456[Hf]7891[Zn]1%10%114[Hf]4%122[Hf]25[Hf]5%1331[Hf]67[Hf]18%105[Hf]94[Hf]%11%122[Zn]%131\nHf (8f) [N][Hf]([Zn])([Zn])([Zn])[N]", + "composition": "Hf12N4Zn4", + "cif_symmetrized": "data_Hf3ZnN\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.32\n_cell_length_b 11.29\n_cell_length_c 8.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Hf3ZnN\n_chemical_formula_sum 'Hf12 Zn4 N4'\n_cell_volume 330.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 8 0.0 0.37 0.55 1.0\n Hf Hf1 4 0.0 0.05 0.75 1.0\n Zn Zn2 4 0.0 0.25 0.25 1.0\n N N3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf3ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 11.29\n_cell_length_c 8.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3ZnN\n_chemical_formula_sum 'Hf12 Zn4 N4'\n_cell_volume 330.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.87 0.95 1.0\n Hf Hf1 1 0.0 0.63 0.45 1.0\n Hf Hf2 1 0.0 0.63 0.05 1.0\n Hf Hf3 1 0.5 0.87 0.55 1.0\n Hf Hf4 1 0.5 0.55 0.75 1.0\n Hf Hf5 1 0.0 0.95 0.25 1.0\n Hf Hf6 1 0.0 0.37 0.95 1.0\n Hf Hf7 1 0.5 0.13 0.45 1.0\n Hf Hf8 1 0.5 0.13 0.05 1.0\n Hf Hf9 1 0.0 0.37 0.55 1.0\n Hf Hf10 1 0.0 0.05 0.75 1.0\n Hf Hf11 1 0.5 0.45 0.25 1.0\n Zn Zn12 1 0.0 0.75 0.75 1.0\n Zn Zn13 1 0.5 0.75 0.25 1.0\n Zn Zn14 1 0.5 0.25 0.75 1.0\n Zn Zn15 1 0.0 0.25 0.25 1.0\n N N16 1 0.5 0.5 0.0 1.0\n N N17 1 0.5 0.5 0.5 1.0\n N N18 1 0.0 0.0 0.0 1.0\n N N19 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 5.5\nHf 2 3.6 1 144\nHf 2 3.3 1 40 3 0\nHf 2 3.2 1 48 4 128\nHf 4 3.2 2 78 3 37\nHf 5 3.1 2 112 1 112\nHf 5 5.4 7 75 2 -75\nHf 8 3.6 3 58 2 180\nHf 2 3.0 5 60 8 25\nHf 8 3.2 10 78 7 37\nHf 2 3.1 3 55 10 40\nZn 5 2.8 1 44 4 -59\nZn 6 2.8 2 44 3 -59\nZn 11 2.8 10 44 7 -59\nZn 12 2.8 9 44 8 -59\nN 3 2.2 12 46 14 112\nN 2 2.2 10 48 5 54\nN 9 2.2 16 90 8 103\nN 8 2.2 11 44 16 -67", + "mbid": "mb-log-kvrh-02446", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Zn Zn N N N N", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Zn Zn N N N N 3.32 11.29 8.83 90 90 90", + "crystal_text_llm": "3.3 11.3 8.8\n90 90 90\nHf\n0.50 0.87 0.95\nHf\n0.00 0.63 0.45\nHf\n0.00 0.63 0.05\nHf\n0.50 0.87 0.55\nHf\n0.50 0.55 0.75\nHf\n0.00 0.95 0.25\nHf\n0.00 0.37 0.95\nHf\n0.50 0.13 0.45\nHf\n0.50 0.13 0.05\nHf\n0.00 0.37 0.55\nHf\n0.00 0.05 0.75\nHf\n0.50 0.45 0.25\nZn\n0.00 0.75 0.75\nZn\n0.50 0.75 0.25\nZn\n0.50 0.25 0.75\nZn\n0.00 0.25 0.25\nN\n0.50 0.50 0.00\nN\n0.50 0.50 0.50\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", + "slices": "Hf Hf Hf Hf Hf Hf N N Zn Zn 0 6 o + + 0 6 + + + 0 8 o o o 0 8 - o o 0 9 o o + 1 7 o o o 1 7 + o o 1 8 o o o 1 9 + o o 1 9 o o o 2 6 o o o 2 6 + o o 2 8 o o - 2 9 + o o 2 9 o o o 3 7 o + o 3 7 + + o 3 8 o o o 3 8 - o o 3 9 o o o 4 7 o o o 4 6 o o + 4 8 o o o 4 8 - o o 4 8 - - o 5 6 + + o 5 7 + + o 5 9 + o o 5 9 + + o 5 9 o o o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "Pm-3m\nRh (1b) [Pt]1234[Pt]567[Pt@]83[Pt@@]39[Pt@]%102[Pt@@]21[Pt@@]16[Pt]6%117[Rh]7%1245[Pt]43%10[Pt@@]21[Pt]%11%124[Pt]8967\nPt (3d) [Pt]12345[Rh]678[Pt]9%101[Pt]1%114[Rh]4%125[Pt]5%132[Rh]23([Pt@]65[Pt@]37[Rh@]%101[Pt@@]4%133)[Pt@@]89[Pt@@]%11%122", + "composition": "Pt3Rh", + "cif_symmetrized": "data_Pt3Rh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 3 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Pt3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 1.0 0.5 0.5 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.0 1.0 1.0 1.0\n", + "zmatrix": "Pt\nPt 1 2.8\nPt 2 2.8 1 60\nRh 3 4.8 2 73 1 -80", + "mbid": "mb-log-kvrh-02450", + "atom_sequences": "Pt Pt Pt Rh", + "atom_sequences_plusplus": "Pt Pt Pt Rh 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 89 90\nPt\n1.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nRh\n0.00 1.00 1.00", + "slices": "Pt Pt Pt Rh 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 + o - 0 3 + o o 0 3 + - - 0 3 + - o 1 3 o - - 1 3 o - o 1 3 + - - 1 3 + - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 2 3 o - - 2 3 o o - 2 3 + - - 2 3 + o - " + }, + { + "local_env": "P4/nmm\nN (2b) [Hf][N]([Hf])([Hf])[Hf]\nN (2c) N#[Hf]\nBa (2c) [N][Ba][N].[N].[N].[N]\nHf (2c) [N][Hf]([N])([N])([N])[N]", + "composition": "Ba2Hf2N4", + "cif_symmetrized": "data_BaHfN2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaHfN2\n_chemical_formula_sum 'Ba2 Hf2 N4'\n_cell_volume 146.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.15 1.0\n Hf Hf1 2 0.0 0.5 0.58 1.0\n N N2 2 0.0 0.0 0.5 1.0\n N N3 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_BaHfN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfN2\n_chemical_formula_sum 'Ba2 Hf2 N4'\n_cell_volume 146.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.15 1.0\n Ba Ba5 1 0.25 0.25 0.85 1.0\n Hf Hf6 1 0.25 0.25 0.42 1.0\n Hf Hf7 1 0.75 0.75 0.58 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 6.6\nHf 2 3.7 1 26\nHf 3 3.3 1 63 2 0\nN 4 2.0 2 53 3 180\nN 3 2.0 1 53 4 180\nN 3 2.2 4 42 6 90\nN 3 2.2 4 42 7 -180", + "mbid": "mb-log-kvrh-02461", + "atom_sequences": "Ba Ba Hf Hf N N N N", + "atom_sequences_plusplus": "Ba Ba Hf Hf N N N N 4.15 4.15 8.48 90 90 90", + "crystal_text_llm": "4.2 4.2 8.5\n90 90 90\nBa\n0.75 0.75 0.15\nBa\n0.25 0.25 0.85\nHf\n0.25 0.25 0.42\nHf\n0.75 0.75 0.58\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", + "slices": "Ba Ba Hf Hf N N N N 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 5 o o + 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [H].[H].[H].[H].[CaH2]\nH (2c) [Ca].[CaH]\nH (2e) [Cs].[CaH]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]", + "composition": "CaCs2H4", + "cif_symmetrized": "data_Cs2CaH4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 15.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2CaH4\n_chemical_formula_sum 'Cs4 Ca2 H8'\n_cell_volume 333.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.35 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n H H2 4 0.0 0.0 0.15 1.0\n H H3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2CaH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.45\n_cell_length_b 8.45\n_cell_length_c 8.45\n_cell_angle_alpha 148.23\n_cell_angle_beta 148.23\n_cell_angle_gamma 45.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaH4\n_chemical_formula_sum 'Cs2 Ca1 H4'\n_cell_volume 166.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.65 0.65 0.0 1.0\n Cs Cs1 1 0.35 0.35 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n H H3 1 0.85 0.85 0.0 1.0\n H H4 1 0.15 0.15 0.0 1.0\n H H5 1 0.0 0.5 0.5 1.0\n H H6 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCs 1 4.6\nCa 2 5.5 1 180\nH 1 3.2 2 180 3 90\nH 3 2.3 2 0 1 -90\nH 3 2.3 5 90 2 28\nH 3 2.3 6 90 5 90", + "mbid": "mb-log-kvrh-02474", + "atom_sequences": "Cs Cs Ca H H H H", + "atom_sequences_plusplus": "Cs Cs Ca H H H H 8.45 8.45 8.45 148 148 45", + "crystal_text_llm": "8.4 8.4 8.4\n148 148 45\nCs\n0.65 0.65 0.00\nCs\n0.35 0.35 0.00\nCa\n0.00 0.00 0.00\nH\n0.85 0.85 0.00\nH\n0.15 0.15 0.00\nH\n0.00 0.50 0.50\nH\n0.50 0.00 0.50", + "slices": "Cs Cs Ca H H H H 0 4 o o - 0 4 o + o 0 4 + o o 0 4 + + + 0 6 o o - 0 6 o + o 0 5 o o - 0 5 + o o 0 3 o o o 1 3 - - - 1 3 - o o 1 3 o - o 1 3 o o + 1 4 o o o 1 5 o o - 1 5 + o o 1 6 o o - 1 6 o + o 2 3 - - o 2 6 - o - 2 6 o o o 2 5 o o o 2 5 o - - 2 4 o o o " + }, + { + "local_env": "P6_3mc\nSn (2a) [K][Sn]([Sb])([Sb])[Sb].[K].[K]\nK (2b) [K][Sb]([K])[K].[K][Sb][K].[K][Sb][K].[Sn].[Sn].[Sn]\nSb (2b) [Sn][Sb]([Sn])[Sn].[K][K].[K]", + "composition": "K2Sb2Sn2", + "cif_symmetrized": "data_KSnSb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 13.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural KSnSb\n_chemical_formula_sum 'K2 Sn2 Sb2'\n_cell_volume 227.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 1.0 1.0\n Sn Sn1 2 0.0 0.0 0.3 1.0\n Sb Sb2 2 0.33 0.67 0.69 1.0\n", + "cif_p1": "data_KSnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 13.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSnSb\n_chemical_formula_sum 'K2 Sn2 Sb2'\n_cell_volume 227.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33 0.67 1.0 1.0\n K K1 1 0.67 0.33 0.5 1.0\n Sn Sn2 1 0.0 0.0 0.3 1.0\n Sn Sn3 1 0.0 0.0 0.8 1.0\n Sb Sb4 1 0.33 0.67 0.69 1.0\n Sb Sb5 1 0.67 0.33 0.19 1.0\n", + "zmatrix": "K\nK 1 7.1\nSn 2 3.7 1 123\nSn 1 3.7 2 37 3 50\nSb 4 2.9 2 50 1 41\nSb 3 2.9 2 76 5 140", + "mbid": "mb-log-kvrh-02476", + "atom_sequences": "K K Sn Sn Sb Sb", + "atom_sequences_plusplus": "K K Sn Sn Sb Sb 4.45 4.45 13.3 90 90 120", + "crystal_text_llm": "4.4 4.4 13.3\n90 90 120\nK\n0.33 0.67 1.00\nK\n0.67 0.33 0.50\nSn\n0.00 0.00 0.30\nSn\n0.00 0.00 0.80\nSb\n0.33 0.67 0.69\nSb\n0.67 0.33 0.19", + "slices": "K K Sn Sn Sb Sb 0 5 - o + 0 5 o o + 0 5 o + + 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 1 2 o o o 1 2 + o o 1 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P6_3/m\nNd (2c) [O][Nd]([O])([O])([O])([O])[O].[O].[O].[O]\nH (6h) [OH]\nO (6h) [OH]", + "composition": "H6Nd2O6", + "cif_symmetrized": "data_Nd(HO)3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Nd(HO)3\n_chemical_formula_sum 'Nd2 H6 O6'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.33 0.67 0.25 1.0\n H H1 6 0.13 0.27 0.75 1.0\n O O2 6 0.08 0.39 0.75 1.0\n", + "cif_p1": "data_Nd(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(HO)3\n_chemical_formula_sum 'Nd2 H6 O6'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.33 0.67 0.25 1.0\n Nd Nd1 1 0.67 0.33 0.75 1.0\n H H2 1 0.87 0.73 0.25 1.0\n H H3 1 0.86 0.13 0.25 1.0\n H H4 1 0.27 0.14 0.25 1.0\n H H5 1 0.13 0.27 0.75 1.0\n H H6 1 0.14 0.87 0.75 1.0\n H H7 1 0.73 0.86 0.75 1.0\n O O8 1 0.92 0.61 0.25 1.0\n O O9 1 0.69 0.08 0.25 1.0\n O O10 1 0.39 0.31 0.25 1.0\n O O11 1 0.08 0.39 0.75 1.0\n O O12 1 0.31 0.92 0.75 1.0\n O O13 1 0.61 0.69 0.75 1.0\n", + "zmatrix": "Nd\nNd 1 4.2\nH 2 2.9 1 52\nH 2 2.9 3 83 1 127\nH 2 2.9 1 50 4 -57\nH 5 2.4 1 60 2 76\nH 1 2.9 6 83 5 174\nH 3 2.4 1 58 2 -74\nO 3 1.0 2 59 4 -18\nO 4 1.0 2 59 5 -18\nO 5 1.0 6 81 1 34\nO 6 1.0 1 59 7 18\nO 7 1.0 1 59 8 18\nO 8 1.0 3 81 2 -34", + "mbid": "mb-log-kvrh-02485", + "atom_sequences": "Nd Nd H H H H H H O O O O O O", + "atom_sequences_plusplus": "Nd Nd H H H H H H O O O O O O 6.51 6.51 3.75 90 90 120", + "crystal_text_llm": "6.5 6.5 3.8\n90 90 120\nNd\n0.33 0.67 0.25\nNd\n0.67 0.33 0.75\nH\n0.87 0.73 0.25\nH\n0.86 0.13 0.25\nH\n0.27 0.14 0.25\nH\n0.13 0.27 0.75\nH\n0.14 0.87 0.75\nH\n0.73 0.86 0.75\nO\n0.92 0.61 0.25\nO\n0.69 0.08 0.25\nO\n0.39 0.31 0.25\nO\n0.08 0.39 0.75\nO\n0.31 0.92 0.75\nO\n0.61 0.69 0.75", + "slices": "Nd Nd H H H H H H O O O O O O 0 11 o o - 0 11 o o o 0 5 o o - 0 5 o o o 0 8 - o o 0 12 o o - 0 12 o o o 0 6 o o - 0 6 o o o 0 10 o o o 0 13 o o - 0 13 o o o 0 7 o o - 0 7 o o o 0 9 o + o 1 10 o o o 1 10 o o + 1 4 o o o 1 4 o o + 1 12 o - o 1 13 o o o 1 9 o o o 1 9 o o + 1 3 o o o 1 3 o o + 1 8 o o o 1 8 o o + 1 2 o o o 1 2 o o + 1 11 + o o 2 8 o o o 3 9 o o o 4 10 o o o 5 11 o o o 6 12 o o o 7 13 o o o " + }, + { + "local_env": "Pnma\nSe (4c) [Dy][Cu]1[Se][Dy]1.[Pb].[Pb]\nPb (4c) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4c) [Se]1[Cu]2[Dy]1[Dy]2.[Pb].[Pb].[Pb]\nSe (4c) [Se]1[Cu]2[Dy][Cu]1[Dy]2.[Pb].[Pb]\nCu (4c) [Se][Cu]([Se])([Se])[Se]\nDy (4c) [Se][Dy]1([Se])([Se])[Se][Cu][Se][Cu][Se]1", + "composition": "Cu4Dy4Pb4Se12", + "cif_symmetrized": "data_DyCuPbSe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.61\n_cell_length_b 4.06\n_cell_length_c 13.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyCuPbSe3\n_chemical_formula_sum 'Dy4 Cu4 Pb4 Se12'\n_cell_volume 587.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.01 0.25 0.76 1.0\n Cu Cu1 4 0.24 0.25 0.28 1.0\n Pb Pb2 4 0.23 0.75 0.5 1.0\n Se Se3 4 0.05 0.25 0.38 1.0\n Se Se4 4 0.08 0.75 0.89 1.0\n Se Se5 4 0.24 0.75 0.17 1.0\n", + "cif_p1": "data_DyCuPbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 10.61\n_cell_length_c 13.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuPbSe3\n_chemical_formula_sum 'Dy4 Cu4 Pb4 Se12'\n_cell_volume 587.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.25 0.01 0.24 1.0\n Dy Dy1 1 0.75 0.49 0.74 1.0\n Dy Dy2 1 0.75 0.99 0.76 1.0\n Dy Dy3 1 0.25 0.51 0.26 1.0\n Cu Cu4 1 0.25 0.24 0.72 1.0\n Cu Cu5 1 0.75 0.76 0.28 1.0\n Cu Cu6 1 0.75 0.26 0.22 1.0\n Cu Cu7 1 0.25 0.74 0.78 1.0\n Pb Pb8 1 0.75 0.73 1.0 1.0\n Pb Pb9 1 0.25 0.77 0.5 1.0\n Pb Pb10 1 0.25 0.27 0.0 1.0\n Pb Pb11 1 0.75 0.23 0.5 1.0\n Se Se12 1 0.75 0.74 0.67 1.0\n Se Se13 1 0.25 0.05 0.62 1.0\n Se Se14 1 0.75 0.45 0.12 1.0\n Se Se15 1 0.75 0.24 0.83 1.0\n Se Se16 1 0.75 0.58 0.39 1.0\n Se Se17 1 0.25 0.42 0.61 1.0\n Se Se18 1 0.75 0.95 0.38 1.0\n Se Se19 1 0.25 0.92 0.89 1.0\n Se Se20 1 0.25 0.55 0.88 1.0\n Se Se21 1 0.25 0.76 0.17 1.0\n Se Se22 1 0.25 0.26 0.33 1.0\n Se Se23 1 0.75 0.08 0.11 1.0\n", + "zmatrix": "Dy\nDy 1 8.7\nDy 2 5.3 1 127\nDy 1 5.3 2 53 3 0\nCu 2 3.3 4 77 1 -36\nCu 4 3.3 2 77 3 36\nCu 1 3.3 4 39 6 -15\nCu 3 3.3 2 39 5 15\nPb 8 3.6 3 76 2 70\nPb 6 3.6 8 18 4 65\nPb 7 3.6 1 76 4 -70\nPb 5 3.6 7 18 2 -65\nSe 8 2.5 2 55 3 32\nSe 5 2.5 12 59 1 37\nSe 7 2.5 4 56 11 62\nSe 5 2.5 2 57 14 87\nSe 6 2.4 4 57 10 63\nSe 5 2.4 2 57 12 -63\nSe 6 2.5 10 59 17 -132\nSe 8 2.4 3 57 9 63\nSe 8 2.5 2 56 9 -62\nSe 6 2.5 4 57 15 95\nSe 7 2.5 4 55 1 -32\nSe 7 2.4 1 57 11 -63", + "mbid": "mb-log-kvrh-02489", + "atom_sequences": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se 4.06 10.61 13.63 90 90 90", + "crystal_text_llm": "4.1 10.6 13.6\n90 90 90\nDy\n0.25 0.01 0.24\nDy\n0.75 0.49 0.74\nDy\n0.75 0.99 0.76\nDy\n0.25 0.51 0.26\nCu\n0.25 0.24 0.72\nCu\n0.75 0.76 0.28\nCu\n0.75 0.26 0.22\nCu\n0.25 0.74 0.78\nPb\n0.75 0.73 1.00\nPb\n0.25 0.77 0.50\nPb\n0.25 0.27 0.00\nPb\n0.75 0.23 0.50\nSe\n0.75 0.74 0.67\nSe\n0.25 0.05 0.62\nSe\n0.75 0.45 0.12\nSe\n0.75 0.24 0.83\nSe\n0.75 0.58 0.39\nSe\n0.25 0.42 0.61\nSe\n0.75 0.95 0.38\nSe\n0.25 0.92 0.89\nSe\n0.25 0.55 0.88\nSe\n0.25 0.76 0.17\nSe\n0.25 0.26 0.33\nSe\n0.75 0.08 0.11", + "slices": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se 0 18 - - o 0 18 o - o 0 5 - - o 0 5 o - o 0 23 - o o 0 23 o o o 0 6 - o o 0 6 o o o 0 21 o - o 0 22 o o o 1 17 o o o 1 17 + o o 1 4 o o o 1 4 + o o 1 20 o o o 1 20 + o o 1 7 o o o 1 7 + o o 1 15 o o o 1 12 o o o 2 19 o o o 2 19 + o o 2 7 o o o 2 7 + o o 2 13 o + o 2 13 + + o 2 4 o + o 2 4 + + o 2 12 o o o 2 15 o + o 3 14 - o o 3 14 o o o 3 6 - o o 3 6 o o o 3 16 - o o 3 16 o o o 3 5 - o o 3 5 o o o 3 22 o o o 3 21 o o o 4 15 - o o 4 15 o o o 4 13 o o o 4 17 o o o 4 11 o o o 4 11 - o o 5 21 o o o 5 21 + o o 5 16 o o o 5 18 o o o 5 9 + o o 5 9 o o o 6 22 o o o 6 22 + o o 6 23 o o o 6 14 o o o 6 10 + o o 6 10 o o o 7 12 - o o 7 12 o o o 7 20 o o o 7 19 o o o 7 8 o o o 7 8 - o o 8 20 o o o 8 20 + o o 8 19 o o o 8 19 + o o 8 21 o o + 8 21 + o + 8 14 o o + 9 16 - o o 9 16 o o o 9 12 - o o 9 12 o o o 9 18 - o o 9 18 o o o 9 13 o + o 10 15 - o - 10 15 o o - 10 23 - o o 10 23 o o o 10 14 - o o 10 14 o o o 10 20 o o - 11 13 o o o 11 13 + o o 11 22 o o o 11 22 + o o 11 17 o o o 11 17 + o o 11 18 o - o " + }, + { + "local_env": "I4_1/amd\nMo (4e) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@@]31[Mo@@]17B6B4B5[Mo@@]231\nB (4e) [Mo]1234[B@]56[Mo]784[B@]41[B@@]15[Mo]593[Mo@@]32[Mo]284[Mo]6715[Mo@]932", + "composition": "B4Mo4", + "cif_symmetrized": "data_BMo\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 17.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B8 Mo8'\n_cell_volume 167.3\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 8 0.0 0.0 0.16 1.0\n Mo Mo1 8 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 8.81\n_cell_angle_alpha 100.24\n_cell_angle_beta 100.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B4 Mo4'\n_cell_volume 83.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.47 0.72 0.44 1.0\n B B1 1 0.22 0.97 0.94 1.0\n B B2 1 0.53 0.28 0.56 1.0\n B B3 1 0.78 0.03 0.06 1.0\n Mo Mo4 1 0.32 0.57 0.14 1.0\n Mo Mo5 1 0.07 0.82 0.64 1.0\n Mo Mo6 1 0.68 0.43 0.86 1.0\n Mo Mo7 1 0.93 0.18 0.36 1.0\n", + "zmatrix": "B\nB 1 4.5\nB 1 1.9 2 59\nB 1 3.9 3 97 2 180\nMo 4 2.3 1 38 3 144\nMo 3 2.3 1 67 2 23\nMo 2 2.3 3 38 6 -180\nMo 1 2.3 3 67 4 -23", + "mbid": "mb-log-kvrh-02493", + "atom_sequences": "B B B B Mo Mo Mo Mo", + "atom_sequences_plusplus": "B B B B Mo Mo Mo Mo 3.13 3.13 8.81 100 100 90", + "crystal_text_llm": "3.1 3.1 8.8\n100 100 90\nB\n0.47 0.72 0.44\nB\n0.22 0.97 0.94\nB\n0.53 0.28 0.56\nB\n0.78 0.03 0.06\nMo\n0.32 0.57 0.14\nMo\n0.07 0.82 0.64\nMo\n0.68 0.43 0.86\nMo\n0.93 0.18 0.36", + "slices": "B B B B Mo Mo Mo Mo 0 7 - o o 0 7 - + o 0 7 o o o 0 7 o + o 0 5 o o o 0 5 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 3 - + + 1 3 o + + 1 4 o o + 1 4 o + + 1 5 o o o 2 7 - o o 2 7 o o o 2 5 o - o 2 5 o o o 2 5 + - o 2 5 + o o 2 6 o o o 3 6 o - - 3 6 o o - 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 7 o o o " + }, + { + "local_env": "Imma\nBa (2e) [Hg]1=[Hg][Hg](=[Hg]2[Ba][Hg]1=[Hg]2)[Ba][Hg]1=[Hg][Hg]=[Hg]2[Ba][Hg]1=[Hg]2\nHg (4h) [Ba]1[Hg]2[Ba][Hg]31[Hg]1452[Ba][Hg]5([Ba]3)([Ba]1)[Ba]4", + "composition": "Ba2Hg4", + "cif_symmetrized": "data_BaHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaHg2\n_chemical_formula_sum 'Ba1 Hg2'\n_cell_volume 102.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.5 1.0\n Hg Hg1 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BaHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 79.35\n_cell_angle_beta 67.46\n_cell_angle_gamma 67.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHg2\n_chemical_formula_sum 'Ba2 Hg4'\n_cell_volume 206.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.25 0.75 1.0\n Ba Ba1 1 0.5 0.75 0.25 1.0\n Hg Hg2 1 0.83 0.16 0.17 1.0\n Hg Hg3 1 0.17 0.84 0.83 1.0\n Hg Hg4 1 0.17 0.33 0.34 1.0\n Hg Hg5 1 0.83 0.67 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 4.3\nHg 1 3.7 2 54\nHg 2 3.7 1 54 3 180\nHg 3 3.0 1 66 2 -71\nHg 4 3.0 2 66 1 71", + "mbid": "mb-log-kvrh-02496", + "atom_sequences": "Ba Ba Hg Hg Hg Hg", + "atom_sequences_plusplus": "Ba Ba Hg Hg Hg Hg 5.22 6.81 6.81 79 67 67", + "crystal_text_llm": "5.2 6.8 6.8\n79 67 67\nBa\n0.50 0.25 0.75\nBa\n0.50 0.75 0.25\nHg\n0.83 0.16 0.17\nHg\n0.17 0.84 0.83\nHg\n0.17 0.33 0.34\nHg\n0.83 0.67 0.66", + "slices": "Ba Hg Hg 0 2 o + + 0 2 - + + 0 2 o o o 0 2 - o o 0 2 o o + 0 2 - o + 0 0 + o o 0 1 + o o 0 1 o o o 0 1 + o + 0 1 o o + 0 1 + - o 0 1 o - o 1 2 - + o 1 2 - + + 1 2 - o o " + }, + { + "local_env": "P4/nmm\nAg (2c) [Ag]12[Hf@]34[Ag]5[Ag]6781[Ag]3[Hf]138[Hf@@]82[Hf@@]25[Hf]71([Ag]46)[Hf@]382\nHf (2c) [Hf]12345[Hf]6789[Hf@]%102[Ag]2%111[Hf@@]13[Hf]3%12%135[Ag@]46[Hf]4593[Hf@]38[Ag]67%10[Ag@]72[Ag@@]21[Hf]%11%1246[Ag@@]37[Hf@@]%1352", + "composition": "Ag2Hf2", + "cif_symmetrized": "data_HfAg\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfAg\n_chemical_formula_sum 'Hf2 Ag2'\n_cell_volume 79.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.86 1.0\n Ag Ag1 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAg\n_chemical_formula_sum 'Hf2 Ag2'\n_cell_volume 79.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.75 0.75 0.86 1.0\n Hf Hf3 1 0.25 0.25 0.14 1.0\n Ag Ag0 1 0.75 0.75 0.38 1.0\n Ag Ag1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Hf\nHf 1 5.4\nAg 2 2.9 1 29\nAg 3 2.9 1 57 2 0", + "mbid": "mb-log-kvrh-02498", + "atom_sequences": "Hf Hf Ag Ag", + "atom_sequences_plusplus": "Hf Hf Ag Ag 3.45 3.45 6.66 90 90 90", + "crystal_text_llm": "3.4 3.4 6.7\n90 90 90\nHf\n0.75 0.75 0.86\nHf\n0.25 0.25 0.14\nAg\n0.75 0.75 0.38\nAg\n0.25 0.25 0.62", + "slices": "Hf Hf Ag Ag 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o " + }, + { + "local_env": "P-3m1\nV (1a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCl (2d) Cl[V].[V].[V]", + "composition": "Cl2V", + "cif_symmetrized": "data_VCl2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural VCl2\n_chemical_formula_sum 'V1 Cl2'\n_cell_volume 70.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cl Cl1 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_VCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCl2\n_chemical_formula_sum 'V1 Cl2'\n_cell_volume 70.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.67 0.33 0.78 1.0\n Cl Cl1 1 0.33 0.67 0.22 1.0\n", + "zmatrix": "V\nCl 1 5.2\nCl 1 2.5 2 49", + "mbid": "mb-log-kvrh-02499", + "atom_sequences": "V Cl Cl", + "atom_sequences_plusplus": "V Cl Cl 3.66 3.66 6.09 90 90 120", + "crystal_text_llm": "3.7 3.7 6.1\n90 90 119\nV\n0.00 0.00 0.00\nCl\n0.67 0.33 0.78\nCl\n0.33 0.67 0.22", + "slices": "V Cl Cl 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "Pa-3\nOs (4a) [S][Os]([S])([S])([S])([S])[S]\nS (8c) [S]S([Os])([Os])[Os]", + "composition": "Os4S8", + "cif_symmetrized": "data_OsS2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural OsS2\n_chemical_formula_sum 'Os4 S8'\n_cell_volume 181.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 4 0.0 0.0 0.0 1.0\n S S1 8 0.12 0.62 0.88 1.0\n", + "cif_p1": "data_OsS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsS2\n_chemical_formula_sum 'Os4 S8'\n_cell_volume 181.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os8 1 0.0 0.5 0.5 1.0\n Os Os9 1 0.5 0.5 0.0 1.0\n Os Os10 1 0.5 0.0 0.5 1.0\n Os Os11 1 0.0 0.0 0.0 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.12 0.88 0.38 1.0\n S S2 1 0.88 0.38 0.12 1.0\n S S3 1 0.62 0.62 0.62 1.0\n S S4 1 0.38 0.38 0.38 1.0\n S S5 1 0.12 0.62 0.88 1.0\n S S6 1 0.88 0.12 0.62 1.0\n S S7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Os\nOs 1 4.0\nOs 1 4.0 2 60\nOs 1 4.0 2 60 3 -71\nS 3 2.4 1 67 2 145\nS 1 2.4 2 67 5 125\nS 2 2.4 3 67 5 108\nS 5 3.5 6 39 7 44\nS 8 2.3 1 40 2 -37\nS 1 2.4 6 86 5 47\nS 3 2.4 5 86 8 60\nS 2 2.4 7 86 8 60", + "mbid": "mb-log-kvrh-02511", + "atom_sequences": "Os Os Os Os S S S S S S S S", + "atom_sequences_plusplus": "Os Os Os Os S S S S S S S S 5.66 5.66 5.66 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nOs\n0.00 0.50 0.50\nOs\n0.50 0.50 0.00\nOs\n0.50 0.00 0.50\nOs\n0.00 0.00 0.00\nS\n0.38 0.12 0.88\nS\n0.12 0.88 0.38\nS\n0.88 0.38 0.12\nS\n0.62 0.62 0.62\nS\n0.38 0.38 0.38\nS\n0.12 0.62 0.88\nS\n0.88 0.12 0.62\nS\n0.62 0.88 0.12", + "slices": "Os Os Os Os S S S S S S S S 0 6 - o o 0 10 - o o 0 7 - o o 0 8 o o o 0 5 o o o 0 9 o o o 1 4 o o - 1 8 o o o 1 9 o o - 1 6 o o o 1 7 o o - 1 11 o o o 2 5 o - o 2 8 o o o 2 4 o o o 2 11 o - o 2 7 o - o 2 10 o o o 3 11 - - o 3 10 - o - 3 6 - o o 3 9 o - - 3 5 o - o 3 4 o o - 4 11 o - + 5 10 - + o 6 9 + o - 7 8 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[N][Na].[N][Na]\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[Na][N][Na].B#N\nB (4e) [N][B][N]\nNa (4e) [Na][N][Na].[Na][N][Na].[N][Na].[N][Na]", + "composition": "B4N8Na12", + "cif_symmetrized": "data_Na3BN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.74\n_cell_length_b 7.98\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Na3BN2\n_chemical_formula_sum 'Na12 B4 N8'\n_cell_volume 338.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.24 0.52 0.88 1.0\n Na Na1 4 0.25 0.53 0.49 1.0\n Na Na2 4 0.26 0.21 0.69 1.0\n B B3 4 0.21 0.68 0.18 1.0\n N N4 4 0.01 0.72 0.63 1.0\n N N5 4 0.42 0.58 0.22 1.0\n", + "cif_p1": "data_Na3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 7.98\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3BN2\n_chemical_formula_sum 'Na12 B4 N8'\n_cell_volume 338.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.74 0.71 0.81 1.0\n Na Na1 1 0.26 0.21 0.69 1.0\n Na Na2 1 0.26 0.29 0.19 1.0\n Na Na3 1 0.74 0.79 0.31 1.0\n Na Na4 1 0.24 0.52 0.88 1.0\n Na Na5 1 0.76 0.02 0.62 1.0\n Na Na6 1 0.76 0.48 0.12 1.0\n Na Na7 1 0.24 0.98 0.38 1.0\n Na Na8 1 0.25 0.97 0.99 1.0\n Na Na9 1 0.75 0.47 0.51 1.0\n Na Na10 1 0.75 0.03 0.01 1.0\n Na Na11 1 0.25 0.53 0.49 1.0\n B B12 1 0.21 0.68 0.18 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.21 0.82 0.68 1.0\n B B15 1 0.79 0.18 0.32 1.0\n N N16 1 0.58 0.08 0.28 1.0\n N N17 1 0.01 0.78 0.13 1.0\n N N18 1 0.42 0.92 0.72 1.0\n N N19 1 0.42 0.58 0.22 1.0\n N N20 1 0.99 0.28 0.37 1.0\n N N21 1 0.99 0.22 0.87 1.0\n N N22 1 0.58 0.42 0.78 1.0\n N N23 1 0.01 0.72 0.63 1.0\n", + "zmatrix": "Na\nNa 1 4.8\nNa 2 4.0 1 82\nNa 1 4.0 3 55 2 180\nNa 2 2.9 1 46 3 -132\nNa 2 3.4 3 68 1 -89\nNa 4 2.9 3 46 6 82\nNa 4 3.4 1 68 5 57\nNa 5 3.7 1 71 8 -68\nNa 4 3.0 7 62 1 -1\nNa 7 3.7 3 71 6 68\nNa 10 2.9 2 46 5 -55\nB 12 2.7 8 50 4 -60\nB 10 2.7 6 50 2 60\nB 9 2.7 8 27 12 -9\nB 11 2.7 6 27 10 9\nN 16 1.4 3 55 6 61\nN 13 1.4 8 61 12 113\nN 15 1.4 1 55 8 -61\nN 13 1.4 3 49 4 2\nN 16 1.4 7 61 10 -74\nN 14 1.4 6 61 10 -113\nN 14 1.4 1 49 2 -2\nN 15 1.4 5 61 12 74", + "mbid": "mb-log-kvrh-02513", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N 5.74 7.98 7.92 90 111 90", + "crystal_text_llm": "5.7 8.0 7.9\n90 111 90\nNa\n0.74 0.71 0.81\nNa\n0.26 0.21 0.69\nNa\n0.26 0.29 0.19\nNa\n0.74 0.79 0.31\nNa\n0.24 0.52 0.88\nNa\n0.76 0.02 0.62\nNa\n0.76 0.48 0.12\nNa\n0.24 0.98 0.38\nNa\n0.25 0.97 0.99\nNa\n0.75 0.47 0.51\nNa\n0.75 0.03 0.01\nNa\n0.25 0.53 0.49\nB\n0.21 0.68 0.18\nB\n0.79 0.32 0.82\nB\n0.21 0.82 0.68\nB\n0.79 0.18 0.32\nN\n0.58 0.08 0.28\nN\n0.01 0.78 0.13\nN\n0.42 0.92 0.72\nN\n0.42 0.58 0.22\nN\n0.99 0.28 0.37\nN\n0.99 0.22 0.87\nN\n0.58 0.42 0.78\nN\n0.01 0.72 0.63", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N 0 22 o o o 0 18 o o o 0 14 o o o 0 6 o o + 0 23 + o o 0 5 o + o 0 17 + o + 0 10 o + + 0 4 + o o 0 9 o o o 1 7 o - o 1 11 o o o 1 20 - o o 1 4 o o o 1 21 - o o 1 18 o - o 1 13 o o o 1 22 o o o 1 5 - o o 1 8 o - o 2 8 o - - 2 21 - o - 2 7 o - o 2 20 - o o 2 4 o o - 2 15 o o o 2 16 o o o 2 19 o o o 2 6 - o o 2 11 o o o 3 19 o o o 3 12 o o o 3 16 o + o 3 17 + o o 3 6 o o o 3 23 + o o 3 9 o o o 3 5 o + o 3 7 + o o 3 10 o + o 4 21 - o o 4 13 - o o 4 23 o o o 4 14 o o o 4 12 o o + 4 22 o o o 4 6 o o + 4 11 o o o 4 19 o o + 5 7 o - o 5 18 o - o 5 16 o o o 5 10 o o + 5 23 + - o 5 14 + - o 5 15 o o o 5 21 o o o 5 13 o o o 6 22 o o - 6 9 o o o 6 19 o o o 6 13 o o - 6 20 o o o 6 15 o o o 6 17 + o o 6 12 + o o 7 17 o o o 7 12 o o o 7 14 o o o 7 20 - + o 7 15 - + o 7 8 o o - 7 18 o o o 7 16 o + o 8 14 o o o 8 17 o o + 8 12 o o + 8 21 - + o 8 10 - + + 8 10 o + + 8 18 o o o 8 16 o + + 9 22 o o o 9 19 o o o 9 11 o o o 9 11 + o o 9 20 o o o 9 15 o o o 9 13 o o o 9 23 + o o 10 18 o - - 10 16 o o o 10 17 + - o 10 21 o o - 10 13 o o - 10 15 o o o 11 20 - o o 11 12 o o o 11 23 o o o 11 14 o o o 11 22 o o o 11 19 o o o 12 17 o o o 12 19 o o o 13 22 o o o 13 21 o o o 14 23 o o o 14 18 o o o 15 16 o o o 15 20 o o o " + }, + { + "local_env": "P4/nmm\nTi (2c) [Ag@]123[Ag@]45[Ti@]63[Ti]378[Ti@]92[Ag@@]21[Ag@@]14[Ti]4%105[Ti]567[Ti]6784[Ti]421[Ti]396[Ti]%10574\nAg (2c) [Ag]12345[Ag]678[Ti]9%105[Ag]5%112[Ti]249[Ag]491[Ag@@]1%12[Ag]%133([Ag@]61[Ag@@]85[Ag@]%119%12)[Ti@@]7%10[Ti@]24%13", + "composition": "Ag2Ti2", + "cif_symmetrized": "data_TiAg\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TiAg\n_chemical_formula_sum 'Ti2 Ag2'\n_cell_volume 70.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.89 1.0\n Ag Ag1 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_TiAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAg\n_chemical_formula_sum 'Ti2 Ag2'\n_cell_volume 70.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.75 0.89 1.0\n Ti Ti1 1 0.25 0.25 0.11 1.0\n Ag Ag2 1 0.75 0.75 0.37 1.0\n Ag Ag3 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Ti\nTi 1 6.7\nAg 2 3.0 1 26\nAg 1 3.0 3 44 2 0", + "mbid": "mb-log-kvrh-02530", + "atom_sequences": "Ti Ti Ag Ag", + "atom_sequences_plusplus": "Ti Ti Ag Ag 2.92 2.92 8.27 90 90 90", + "crystal_text_llm": "2.9 2.9 8.3\n90 90 90\nTi\n0.75 0.75 0.89\nTi\n0.25 0.25 0.11\nAg\n0.75 0.75 0.37\nAg\n0.25 0.25 0.63", + "slices": "Ti Ti Ag Ag 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 0 + o o 0 0 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o " + }, + { + "local_env": "I4/mmm\nDy (1a) [Si]12[Ni@@]34[Ni@]51[Ni@]16[Ni@]73[Si@]34[Dy]489%10[Si@]%112[Ni@]2%12[Ni@]%13%11[Si@@]39[Ni@@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Dy][Si]56([Dy]2)[Ni]2784[Si]41([Dy][Si]8([Ni]32)([Dy]4)[Ni]6)[Ni]57\nSi (2e) [Dy]1[Si]234[Si]5671[Ni@]18[Dy@@]93[Dy]3%104[Dy@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "DyNi2Si2", + "cif_symmetrized": "data_Dy(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(SiNi)2\n_chemical_formula_sum 'Dy2 Si4 Ni4'\n_cell_volume 149.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Dy(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 5.52\n_cell_angle_alpha 111.06\n_cell_angle_beta 111.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(SiNi)2\n_chemical_formula_sum 'Dy1 Si2 Ni2'\n_cell_volume 74.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Dy\nSi 1 3.1\nSi 1 3.5 2 67\nNi 2 2.3 3 37 1 -90\nNi 3 2.3 2 37 4 -180", + "mbid": "mb-log-kvrh-02537", + "atom_sequences": "Dy Si Si Ni Ni", + "atom_sequences_plusplus": "Dy Si Si Ni Ni 3.97 3.97 5.52 111 111 90", + "crystal_text_llm": "4.0 4.0 5.5\n111 111 89\nDy\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50", + "slices": "Dy Si Si Ni Ni 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nMo (2d) [Ru]1234[Ru]567[Ru]891[Mo]1%1045[Ru]45%11[Ru@@]%122[Ru@@]34[Ru@]27[Ru@]36[Ru@]48[Ru@]9%12[Ru]154[Ru]%10%1123\nRu (6h) [Ru]12345[Ru]678[Ru]9%103[Mo]356[Ru@]56[Mo]%11%124[Ru]4%131[Ru]12%11[Mo@@]95[Ru@]%101[Ru@@]8%13[Mo@]74[Ru@@]36%12", + "composition": "Mo2Ru6", + "cif_symmetrized": "data_MoRu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MoRu3\n_chemical_formula_sum 'Mo2 Ru6'\n_cell_volume 115.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.33 0.67 0.75 1.0\n Ru Ru1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_MoRu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRu3\n_chemical_formula_sum 'Mo2 Ru6'\n_cell_volume 115.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.25 1.0\n Mo Mo1 1 0.33 0.67 0.75 1.0\n Ru Ru2 1 0.83 0.17 0.75 1.0\n Ru Ru3 1 0.33 0.17 0.75 1.0\n Ru Ru4 1 0.83 0.67 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.25 1.0\n Ru Ru6 1 0.67 0.83 0.25 1.0\n Ru Ru7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mo\nMo 1 3.9\nRu 1 2.7 2 92\nRu 1 2.7 2 46 3 46\nRu 1 2.7 2 46 4 -91\nRu 2 2.7 5 121 4 -110\nRu 5 2.7 2 59 1 56\nRu 4 2.7 2 59 1 -56", + "mbid": "mb-log-kvrh-02547", + "atom_sequences": "Mo Mo Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Mo Mo Ru Ru Ru Ru Ru Ru 5.52 5.52 4.37 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 120\nMo\n0.67 0.33 0.25\nMo\n0.33 0.67 0.75\nRu\n0.83 0.17 0.75\nRu\n0.33 0.17 0.75\nRu\n0.83 0.67 0.75\nRu\n0.17 0.83 0.25\nRu\n0.67 0.83 0.25\nRu\n0.17 0.33 0.25", + "slices": "Mo Mo Ru Ru Ru Ru Ru Ru 0 3 o o - 0 3 o o o 0 7 o o o 0 7 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 1 7 o o o 1 7 o o + 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 6 o o o 1 6 o o + 2 4 o o o 2 4 o - o 2 3 o o o 2 3 + o o 2 6 o - o 2 6 o - + 2 7 + o o 2 7 + o + 3 4 - - o 3 4 o o o 3 7 o o o 3 7 o o + 3 5 o - o 3 5 o - + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "P6_3mc\nTm (2a) [Tm]12[Cu]3[Pb@]45[Cu]2[Pb@@]26[Cu]1[Pb@@]13[Tm]3752[Cu]254[Pb]4[Cu]867[Tm]6754[Cu]13([Pb]26)[Pb]87\nPb (2b) [Tm]12[Tm@]34[Cu]561[Tm]1[Tm@]75[Cu@@]54[Pb@]46[Cu]623[Tm]2[Tm@]56[Cu]1742\nCu (2b) [Tm]12[Tm@]34[Pb@@]51[Tm]1[Tm]6[Pb@@]74[Cu]4856[Pb@]23[Tm]2[Tm@]74[Pb@]182", + "composition": "Cu2Pb2Tm2", + "cif_symmetrized": "data_TmCuPb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural TmCuPb\n_chemical_formula_sum 'Tm2 Cu2 Pb2'\n_cell_volume 134.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.82 1.0\n Pb Pb2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_TmCuPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCuPb\n_chemical_formula_sum 'Tm2 Cu2 Pb2'\n_cell_volume 134.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 1.0 1.0\n Tm Tm1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.32 1.0\n Cu Cu3 1 0.33 0.67 0.82 1.0\n Pb Pb4 1 0.67 0.33 0.73 1.0\n Pb Pb5 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Tm\nTm 1 3.7\nCu 2 3.0 1 116\nCu 1 3.0 2 64 3 60\nPb 4 2.8 3 39 2 98\nPb 3 2.8 2 71 4 -78", + "mbid": "mb-log-kvrh-02564", + "atom_sequences": "Tm Tm Cu Cu Pb Pb", + "atom_sequences_plusplus": "Tm Tm Cu Cu Pb Pb 4.61 4.61 7.32 90 90 120", + "crystal_text_llm": "4.6 4.6 7.3\n90 90 119\nTm\n0.00 0.00 1.00\nTm\n0.00 0.00 0.50\nCu\n0.67 0.33 0.32\nCu\n0.33 0.67 0.82\nPb\n0.67 0.33 0.73\nPb\n0.33 0.67 0.23", + "slices": "Tm Tm Cu Cu Pb Pb 0 4 - - o 0 4 - o o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 2 - - + 0 2 - o + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 2 5 o - o 2 5 o o o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Ni]123P4[Ni@@]53[Ni@@]36[Ni@]72P1P1[Ni@]28P4[Ni@]42P(P56)[Ni@]24[Ni@@]18P2P37\nNi (2d) [Li][Ni]1P2[Ni]3[Ni]4562P1[Ni]4(P6[Ni](P35)[Li])([Li])[Li]\nP (2e) [P]P123[Ni]4[Ni]2([Ni]1[Ni]34([Li])[Li])([Li])[Li]", + "composition": "LiNi2P2", + "cif_symmetrized": "data_Li(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 9.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li(NiP)2\n_chemical_formula_sum 'Li2 Ni4 P4'\n_cell_volume 130.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Li(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.29\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(NiP)2\n_chemical_formula_sum 'Li1 Ni2 P2'\n_cell_volume 65.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n P P1 1 0.38 0.38 0.76 1.0\n P P2 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Li\nNi 1 3.0\nNi 2 2.7 1 63\nP 2 2.2 3 53 1 102\nP 3 2.2 2 53 1 78", + "mbid": "mb-log-kvrh-02574", + "atom_sequences": "Li Ni Ni P P", + "atom_sequences_plusplus": "Li Ni Ni P P 3.77 3.77 5.29 110 110 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 110 90\nLi\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nP\n0.38 0.38 0.76\nP\n0.62 0.62 0.24", + "slices": "Li Ni Ni P P 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "R-3\nSn (1a) F[Sn](F)(F)F.[F].[F]\nNi (1b) F[Ni](F)(F)(F)(F)F\nF (6f) F[Sn].[Ni]", + "composition": "F6NiSn", + "cif_symmetrized": "data_NiSnF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 13.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NiSnF6\n_chemical_formula_sum 'Ni3 Sn3 F18'\n_cell_volume 331.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 -0.0 0.0 0.5 1.0\n Sn Sn1 3 0.0 0.0 0.0 1.0\n F F2 18 0.0 0.38 0.75 1.0\n", + "cif_p1": "data_NiSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 56.15\n_cell_angle_beta 56.15\n_cell_angle_gamma 56.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSnF6\n_chemical_formula_sum 'Ni1 Sn1 F6'\n_cell_volume 110.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni6 1 0.5 0.5 0.5 1.0\n Sn Sn7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.88 0.63 1.0\n F F1 1 0.88 0.63 0.25 1.0\n F F2 1 0.37 0.75 0.12 1.0\n F F3 1 0.12 0.37 0.75 1.0\n F F4 1 0.75 0.12 0.37 1.0\n F F5 1 0.63 0.25 0.88 1.0\n", + "zmatrix": "Ni\nSn 1 7.0\nF 1 2.0 2 125\nF 1 2.0 3 90 2 135\nF 1 2.0 3 90 4 -90\nF 1 2.0 5 90 3 90\nF 1 2.0 6 90 5 -90\nF 1 2.0 4 90 3 -90", + "mbid": "mb-log-kvrh-02576", + "atom_sequences": "Ni Sn F F F F F F", + "atom_sequences_plusplus": "Ni Sn F F F F F F 5.56 5.56 5.56 56 56 56", + "crystal_text_llm": "5.6 5.6 5.6\n56 56 56\nNi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nF\n0.25 0.88 0.63\nF\n0.88 0.63 0.25\nF\n0.37 0.75 0.12\nF\n0.12 0.37 0.75\nF\n0.75 0.12 0.37\nF\n0.63 0.25 0.88", + "slices": "Ni Sn F F F F F F 0 5 o o o 0 4 o o o 0 2 o o o 0 6 o o o 0 7 o o o 0 3 o o o 1 3 - - o 1 7 - o - 1 6 - o o 1 2 o - - 1 4 o - o 1 5 o o - " + }, + { + "local_env": "Pm-3m\nFe (1a) [Co@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]35[Fe]45%14%15[Co@@]68[Fe]68%14([Fe]79124)[Co@]%10%11[Fe]126[Co@@]%12%13[Fe]351[Co@]%1582\nCo (1b) [Fe]12345[Co@@]67[Fe]89%103[Co@@]32[Fe]2%11%124[Co@@]41[Fe]1%1356[Fe]5678[Co@]79[Fe]832[Co@]2%12[Fe]394[Co]%10%1115[Fe]7829[Co@@]%1363\nCo (3c) [Co@@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]36[Fe]46%14[Co@@]58[Fe]584[Co@]%10%11[Fe]4%10%115[Co]7912[Fe]36%10([Co@]%12%134)[Co@@]%148%11\nCo (3d) [Fe]1234[Fe]5678[Co@]91[Fe]1%10%118[Fe@]87[Fe]7%12%13[Co@]35[Fe]3547[Fe@@]42[Fe]2791[Co]16%123[Fe]3642[Co@@]%135[Fe]%10813[Co@@]%1176\nFe (8g) [Fe]1234[Co]567[Fe@]81[Co]19%104[Fe@]43[Co]3%11%12%13[Fe@@]25[Co]25%143[Fe@@]36[Co]6781[Fe@]19[Co]784%11[Fe]%10%1226[Co]5317[Fe@]%13%148", + "composition": "Co7Fe9", + "cif_symmetrized": "data_Fe9Co7\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe9Co7\n_chemical_formula_sum 'Fe9 Co7'\n_cell_volume 185.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.25 0.25 0.25 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n Co Co2 3 0.0 0.0 0.5 1.0\n Co Co3 3 0.0 0.5 0.5 1.0\n Co Co4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe9Co7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe9Co7\n_chemical_formula_sum 'Fe9 Co7'\n_cell_volume 185.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.25 0.25 1.0\n Fe Fe1 1 0.75 0.25 0.25 1.0\n Fe Fe2 1 0.75 0.75 0.75 1.0\n Fe Fe3 1 0.25 0.75 0.25 1.0\n Fe Fe4 1 0.25 0.25 0.75 1.0\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.75 0.25 1.0\n Fe Fe7 1 0.75 0.25 0.75 1.0\n Fe Fe8 1 0.5 0.5 0.5 1.0\n Co Co9 1 0.5 0.0 1.0 1.0\n Co Co10 1 1.0 0.5 0.5 1.0\n Co Co11 1 1.0 0.0 0.5 1.0\n Co Co12 1 1.0 0.5 1.0 1.0\n Co Co13 1 0.5 0.5 1.0 1.0\n Co Co14 1 1.0 0.0 1.0 1.0\n Co Co15 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.8\nFe 2 4.0 1 90\nFe 1 2.8 3 55 2 -120\nFe 1 2.8 4 90 2 90\nFe 4 2.8 5 45 3 -55\nFe 3 2.8 4 45 2 55\nFe 5 2.8 2 45 3 -55\nFe 8 2.5 5 55 6 -45\nCo 5 2.5 8 55 9 -180\nCo 8 2.5 3 55 7 45\nCo 8 2.5 2 55 11 -90\nCo 3 2.5 8 55 11 -90\nCo 8 2.5 5 55 6 45\nCo 8 2.5 12 71 13 -60\nCo 8 2.5 5 55 1 -45", + "mbid": "mb-log-kvrh-02577", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co 5.7 5.7 5.7 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n89 90 89\nFe\n0.25 0.25 0.25\nFe\n0.75 0.25 0.25\nFe\n0.75 0.75 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.75\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.75\nFe\n0.50 0.50 0.50\nCo\n0.50 0.00 1.00\nCo\n1.00 0.50 0.50\nCo\n1.00 0.00 0.50\nCo\n1.00 0.50 1.00\nCo\n0.50 0.50 1.00\nCo\n1.00 0.00 1.00\nCo\n0.50 0.00 0.50", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co 0 4 o o - 0 4 o o o 0 3 o - o 0 3 o o o 0 1 - o o 0 1 o o o 0 14 - o - 0 11 - o o 0 12 - o - 0 10 - o o 0 9 o o - 0 15 o o o 0 13 o o - 0 8 o o o 1 9 o o - 1 6 o - o 1 6 o o o 1 15 o o o 1 13 o o - 1 7 o o - 1 7 o o o 1 8 o o o 1 14 o o - 1 11 o o o 1 12 o o - 1 10 o o o 2 8 o o o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 o o + 2 5 o o o 2 5 + o o 2 13 o o o 2 15 o + o 2 9 o + o 2 10 o o o 2 12 o o o 2 11 o + o 2 14 o + o 3 12 - o - 3 10 - o o 3 6 - o o 3 6 o o o 3 14 - + - 3 11 - + o 3 13 o o - 3 5 o o - 3 5 o o o 3 8 o o o 3 9 o + - 3 15 o + o 4 11 - o o 4 14 - o o 4 10 - o o 4 7 - o o 4 7 o o o 4 12 - o o 4 15 o o o 4 5 o - o 4 5 o o o 4 9 o o o 4 8 o o o 4 13 o o o 5 10 - o o 5 12 - o o 5 11 - + o 5 14 - + o 5 8 o o o 5 13 o o o 5 15 o + o 5 9 o + o 6 13 o o - 6 8 o o o 6 9 o + - 6 15 o + o 6 12 o o - 6 10 o o o 6 14 o + - 6 11 o + o 7 15 o o o 7 9 o o o 7 8 o o o 7 13 o o o 7 11 o o o 7 14 o o o 7 10 o o o 7 12 o o o 8 15 o o o 8 15 o + o 8 13 o o - 8 13 o o o 8 10 - o o 8 10 o o o 9 15 o o o 9 15 o o + 9 13 o - o 9 13 o o o 9 14 - o o 9 14 o o o 10 11 o o o 10 11 o + o 10 12 o o - 10 12 o o o 11 15 o o o 11 15 + o o 11 14 o o - 11 14 o o o 12 14 o o o 12 14 o + o 12 13 o o o 12 13 + o o " + }, + { + "local_env": "R-3m\nNi (1a) F[Ni](F)(F)(F)(F)F\nSr (1b) F[Sr]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6h) F[Ni](F)F", + "composition": "F6NiSr", + "cif_symmetrized": "data_SrNiF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.25\n_cell_length_b 7.25\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SrNiF6\n_chemical_formula_sum 'Sr3 Ni3 F18'\n_cell_volume 305.36\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.0 0.5 1.0\n Ni Ni1 3 0.0 0.0 0.0 1.0\n F F2 18 0.11 0.55 0.83 1.0\n", + "cif_p1": "data_SrNiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 99.61\n_cell_angle_beta 99.61\n_cell_angle_gamma 99.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiF6\n_chemical_formula_sum 'Sr1 Ni1 F6'\n_cell_volume 101.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.5 0.5 0.5 1.0\n Ni Ni6 1 0.0 0.0 0.0 1.0\n F F0 1 0.72 0.72 0.07 1.0\n F F1 1 0.72 0.07 0.72 1.0\n F F2 1 0.28 0.93 0.28 1.0\n F F3 1 0.28 0.28 0.93 1.0\n F F4 1 0.93 0.28 0.28 1.0\n F F5 1 0.07 0.72 0.72 1.0\n", + "zmatrix": "Sr\nNi 1 3.4\nF 1 2.8 2 91\nF 1 2.8 2 91 3 -120\nF 1 2.8 3 60 2 -89\nF 1 2.8 4 60 2 89\nF 1 2.8 3 60 4 -2\nF 1 2.8 6 60 5 2", + "mbid": "mb-log-kvrh-02587", + "atom_sequences": "Sr Ni F F F F F F", + "atom_sequences_plusplus": "Sr Ni F F F F F F 4.75 4.75 4.75 99 99 99", + "crystal_text_llm": "4.7 4.7 4.7\n99 99 99\nSr\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.72 0.72 0.07\nF\n0.72 0.07 0.72\nF\n0.28 0.93 0.28\nF\n0.28 0.28 0.93\nF\n0.93 0.28 0.28\nF\n0.07 0.72 0.72", + "slices": "Sr Ni F F F F F F 0 5 o o - 0 5 o o o 0 4 o - o 0 4 o o o 0 6 - o o 0 6 o o o 0 7 o o o 0 7 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 3 - o - 1 6 - o o 1 7 o - - 1 4 o - o 1 5 o o - " + }, + { + "local_env": "Immm\nPt (1a) [S][Pt]([S])([S])[S]\nS (2h) [K]S([Pt])([Pt])([K])([K])[K].[K][K]\nK (2j) [K][S]1[Pt]S[Pt]1.[S][K].[S][K].[S][K].[S]", + "composition": "K2PtS2", + "cif_symmetrized": "data_K2PtS2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.66\n_cell_length_b 7.15\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural K2PtS2\n_chemical_formula_sum 'K4 Pt2 S4'\n_cell_volume 250.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.5 0.19 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.29 0.5 1.0\n", + "cif_p1": "data_K2PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 69.83\n_cell_angle_beta 72.98\n_cell_angle_gamma 72.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PtS2\n_chemical_formula_sum 'K2 Pt1 S2'\n_cell_volume 125.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.81 0.69 0.69 1.0\n K K3 1 0.19 0.31 0.31 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n S S0 1 0.5 0.79 0.21 1.0\n S S1 1 0.5 0.21 0.79 1.0\n", + "zmatrix": "K\nK 1 5.2\nPt 2 3.5 1 167\nS 1 3.3 2 38 3 90\nS 2 3.3 1 38 4 -180", + "mbid": "mb-log-kvrh-02597", + "atom_sequences": "K K Pt S S", + "atom_sequences_plusplus": "K K Pt S S 3.66 6.25 6.25 69 72 72", + "crystal_text_llm": "3.7 6.2 6.2\n69 72 72\nK\n0.81 0.69 0.69\nK\n0.19 0.31 0.31\nPt\n0.00 0.00 0.00\nS\n0.50 0.79 0.21\nS\n0.50 0.21 0.79", + "slices": "K K Pt S S 0 4 o o o 0 4 o + o 0 4 + o o 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 0 + o o 0 1 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 4 - o o 1 4 o o - 1 4 o o o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - " + }, + { + "local_env": "Pnma\nSn (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Cl].[Cl]\nCl (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Sn].[Sn]\nCl (4c) Cl[Sn]Cl.Cl[Sn]Cl.Cl[Sn].[Cl].[Cl].[Sn]", + "composition": "Cl8Sn4", + "cif_symmetrized": "data_SnCl2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.05\n_cell_length_b 4.35\n_cell_length_c 10.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SnCl2\n_chemical_formula_sum 'Sn4 Cl8'\n_cell_volume 352.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.23 0.25 0.55 1.0\n Cl Cl1 4 0.01 0.25 0.36 1.0\n Cl Cl2 4 0.15 0.25 0.91 1.0\n", + "cif_p1": "data_SnCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 8.05\n_cell_length_c 10.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnCl2\n_chemical_formula_sum 'Sn4 Cl8'\n_cell_volume 352.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.77 0.55 1.0\n Sn Sn1 1 0.25 0.23 0.45 1.0\n Sn Sn2 1 0.25 0.73 0.05 1.0\n Sn Sn3 1 0.75 0.27 0.95 1.0\n Cl Cl4 1 0.25 0.51 0.86 1.0\n Cl Cl5 1 0.25 0.15 0.09 1.0\n Cl Cl6 1 0.25 0.01 0.64 1.0\n Cl Cl7 1 0.75 0.49 0.14 1.0\n Cl Cl8 1 0.75 0.85 0.91 1.0\n Cl Cl9 1 0.75 0.35 0.59 1.0\n Cl Cl10 1 0.25 0.65 0.41 1.0\n Cl Cl11 1 0.75 0.99 0.36 1.0\n", + "zmatrix": "Sn\nSn 1 5.0\nSn 1 5.5 2 65\nSn 2 5.5 1 65 3 -180\nCl 4 3.0 1 49 2 -78\nCl 2 3.7 3 55 1 -150\nCl 2 2.6 4 50 5 -119\nCl 3 3.0 6 49 2 71\nCl 5 3.6 1 55 4 84\nCl 2 2.8 1 40 7 -37\nCl 1 2.8 2 40 10 180\nCl 1 2.6 11 82 3 28", + "mbid": "mb-log-kvrh-02601", + "atom_sequences": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl 4.35 8.05 10.06 90 90 90", + "crystal_text_llm": "4.4 8.0 10.1\n90 90 90\nSn\n0.75 0.77 0.55\nSn\n0.25 0.23 0.45\nSn\n0.25 0.73 0.05\nSn\n0.75 0.27 0.95\nCl\n0.25 0.51 0.86\nCl\n0.25 0.15 0.09\nCl\n0.25 0.01 0.64\nCl\n0.75 0.49 0.14\nCl\n0.75 0.85 0.91\nCl\n0.75 0.35 0.59\nCl\n0.25 0.65 0.41\nCl\n0.75 0.99 0.36", + "slices": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl 0 10 o o o 0 10 + o o 0 6 o + o 0 6 + + o 0 11 o o o 0 9 o o o 1 11 - - o 1 11 o - o 1 9 - o o 1 9 o o o 1 6 o o o 1 10 o o o 2 7 - o o 2 7 o o o 2 8 - o - 2 8 o o - 2 4 o o - 2 5 o + o 3 5 o o + 3 5 + o + 3 4 o o o 3 4 + o o 3 7 o o + 3 8 o - o " + }, + { + "local_env": "C2/c\nCa (2e) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nMg (2e) [O][Mg][O].[O].[O].[O].[O]\nO (4f) [Mg]O[Si]\nO (4f) [Mg]O[Si].[Mg]\nSi (4f) [O][Si]([O])([O])[O]\nO (4f) [Si]O[Si]", + "composition": "Ca2Mg2O12Si4", + "cif_symmetrized": "data_CaMg(SiO3)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.89\n_cell_length_b 9.03\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural CaMg(SiO3)2\n_chemical_formula_sum 'Ca4 Mg4 Si8 O24'\n_cell_volume 456.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.3 0.25 1.0\n Mg Mg1 4 0.0 0.09 0.75 1.0\n Si Si2 8 0.21 0.41 0.77 1.0\n O O3 8 0.12 0.09 0.14 1.0\n O O4 8 0.14 0.25 0.68 1.0\n O O5 8 0.15 0.48 1.0 1.0\n", + "cif_p1": "data_CaMg(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 84.78\n_cell_angle_beta 77.96\n_cell_angle_gamma 77.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(SiO3)2\n_chemical_formula_sum 'Ca2 Mg2 Si4 O12'\n_cell_volume 228.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca18 1 0.75 0.3 0.7 1.0\n Ca Ca19 1 0.25 0.7 0.3 1.0\n Mg Mg12 1 0.75 0.91 0.09 1.0\n Mg Mg13 1 0.25 0.09 0.91 1.0\n Si Si14 1 0.23 0.62 0.81 1.0\n Si Si15 1 0.77 0.38 0.19 1.0\n Si Si16 1 0.27 0.19 0.38 1.0\n Si Si17 1 0.73 0.81 0.62 1.0\n O O0 1 0.5 0.33 0.36 1.0\n O O1 1 0.0 0.64 0.67 1.0\n O O2 1 0.5 0.67 0.64 1.0\n O O3 1 1.0 0.36 0.33 1.0\n O O4 1 0.18 0.11 0.61 1.0\n O O5 1 0.32 0.39 0.89 1.0\n O O6 1 0.82 0.89 0.39 1.0\n O O7 1 0.68 0.61 0.11 1.0\n O O8 1 0.86 0.2 0.03 1.0\n O O9 1 0.64 0.97 0.8 1.0\n O O10 1 0.14 0.8 0.97 1.0\n O O11 1 0.36 0.03 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 4.5\nMg 2 3.3 1 89\nMg 1 3.3 2 89 3 180\nSi 1 3.1 2 49 4 -60\nSi 2 3.1 1 49 3 60\nSi 6 3.2 2 65 4 40\nSi 5 3.2 1 65 3 -40\nO 7 1.7 6 22 2 -59\nO 5 1.7 2 48 9 -106\nO 8 1.7 5 22 1 59\nO 6 1.7 1 48 9 -178\nO 7 1.6 4 19 9 -174\nO 5 1.6 4 19 1 -50\nO 8 1.6 3 19 11 174\nO 6 1.6 3 19 2 50\nO 6 1.6 12 110 9 -118\nO 8 1.6 11 110 15 132\nO 5 1.6 10 110 11 118\nO 7 1.6 9 110 13 -132", + "mbid": "mb-log-kvrh-02603", + "atom_sequences": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O 5.33 6.7 6.7 84 77 77", + "crystal_text_llm": "5.3 6.7 6.7\n84 77 77\nCa\n0.75 0.30 0.70\nCa\n0.25 0.70 0.30\nMg\n0.75 0.91 0.09\nMg\n0.25 0.09 0.91\nSi\n0.23 0.62 0.81\nSi\n0.77 0.38 0.19\nSi\n0.27 0.19 0.38\nSi\n0.73 0.81 0.62\nO\n0.50 0.33 0.36\nO\n0.00 0.64 0.67\nO\n0.50 0.67 0.64\nO\n1.00 0.36 0.33\nO\n0.18 0.11 0.61\nO\n0.32 0.39 0.89\nO\n0.82 0.89 0.39\nO\n0.68 0.61 0.11\nO\n0.86 0.20 0.03\nO\n0.64 0.97 0.80\nO\n0.14 0.80 0.97\nO\n0.36 0.03 0.20", + "slices": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O 0 17 o - o 0 10 o o o 0 8 o o o 0 13 o o o 0 12 + o o 0 16 o o + 0 11 o o o 0 9 + o o 1 11 - o o 1 9 o o o 1 18 o o - 1 14 - o o 1 15 o o o 1 10 o o o 1 8 o o o 1 19 o + o 2 15 o o o 2 17 o o - 2 19 o + o 2 18 + o - 2 14 o o o 2 16 o + o 3 18 o - o 3 12 o o o 3 16 - o + 3 17 o - o 3 19 o o + 3 13 o o o 4 9 o o o 4 18 o o o 4 13 o o o 4 10 o o o 5 8 o o o 5 15 o o o 5 16 o o o 5 11 o o o 6 12 o o o 6 11 - o o 6 19 o o o 6 8 o o o 7 10 o o o 7 17 o o o 7 9 + o o 7 14 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[Mn]\nO (4c) O=[Mn]\nMn (4c) [O][Mn]([O])([O])[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=[Mn]", + "composition": "Mn4O16Rb8", + "cif_symmetrized": "data_Rb2MnO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.14\n_cell_length_b 6.16\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Rb2MnO4\n_chemical_formula_sum 'Rb8 Mn4 O16'\n_cell_volume 548.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.01 0.75 0.8 1.0\n Rb Rb1 4 0.17 0.25 0.59 1.0\n Mn Mn2 4 0.23 0.25 0.92 1.0\n O O3 8 0.19 0.53 0.35 1.0\n O O4 4 0.03 0.25 0.92 1.0\n O O5 4 0.21 0.75 0.57 1.0\n", + "cif_p1": "data_Rb2MnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 8.14\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnO4\n_chemical_formula_sum 'Rb8 Mn4 O16'\n_cell_volume 548.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.75 0.83 0.59 1.0\n Rb Rb5 1 0.25 0.17 0.41 1.0\n Rb Rb6 1 0.75 0.33 0.91 1.0\n Rb Rb7 1 0.25 0.67 0.09 1.0\n Rb Rb8 1 0.75 0.51 0.3 1.0\n Rb Rb9 1 0.25 0.49 0.7 1.0\n Rb Rb10 1 0.75 0.01 0.2 1.0\n Rb Rb11 1 0.25 0.99 0.8 1.0\n Mn Mn0 1 0.75 0.77 0.92 1.0\n Mn Mn1 1 0.25 0.23 0.08 1.0\n Mn Mn2 1 0.75 0.27 0.58 1.0\n Mn Mn3 1 0.25 0.73 0.42 1.0\n O O12 1 0.75 0.21 0.43 1.0\n O O13 1 0.25 0.79 0.57 1.0\n O O14 1 0.75 0.71 0.07 1.0\n O O15 1 0.25 0.29 0.93 1.0\n O O16 1 0.75 0.97 0.92 1.0\n O O17 1 0.25 0.03 0.08 1.0\n O O18 1 0.75 0.47 0.58 1.0\n O O19 1 0.25 0.53 0.42 1.0\n O O20 1 0.97 0.69 0.85 1.0\n O O21 1 0.47 0.31 0.15 1.0\n O O22 1 0.53 0.19 0.65 1.0\n O O23 1 0.03 0.81 0.35 1.0\n O O24 1 0.03 0.31 0.15 1.0\n O O25 1 0.53 0.69 0.85 1.0\n O O26 1 0.47 0.81 0.35 1.0\n O O27 1 0.97 0.19 0.65 1.0\n", + "zmatrix": "Rb\nRb 1 6.5\nRb 1 5.4 2 64\nRb 2 5.4 1 64 3 180\nRb 1 4.1 4 38 2 58\nRb 2 4.1 3 38 1 -58\nRb 2 4.1 5 60 4 106\nRb 1 4.1 6 60 3 -106\nMn 3 3.5 1 43 8 -50\nMn 4 3.5 2 43 7 50\nMn 5 3.6 3 21 2 -51\nMn 6 3.6 4 21 1 51\nO 11 1.7 5 51 7 0\nO 12 1.7 6 51 8 0\nO 5 3.0 4 49 10 115\nO 6 3.0 3 49 9 -115\nO 9 1.7 8 61 1 92\nO 10 1.7 7 61 2 -92\nO 11 1.7 13 109 1 0\nO 12 1.7 14 109 2 0\nO 9 1.7 17 111 3 60\nO 10 1.7 18 111 5 9\nO 11 1.7 13 109 19 121\nO 12 1.7 14 109 20 121\nO 10 1.7 22 108 18 121\nO 9 1.7 21 108 17 121\nO 12 1.7 24 108 14 -119\nO 11 1.7 23 108 13 -119", + "mbid": "mb-log-kvrh-02635", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O 6.16 8.14 10.94 90 90 90", + "crystal_text_llm": "6.2 8.1 10.9\n90 90 90\nRb\n0.75 0.83 0.59\nRb\n0.25 0.17 0.41\nRb\n0.75 0.33 0.91\nRb\n0.25 0.67 0.09\nRb\n0.75 0.51 0.30\nRb\n0.25 0.49 0.70\nRb\n0.75 0.01 0.20\nRb\n0.25 0.99 0.80\nMn\n0.75 0.77 0.92\nMn\n0.25 0.23 0.08\nMn\n0.75 0.27 0.58\nMn\n0.25 0.73 0.42\nO\n0.75 0.21 0.43\nO\n0.25 0.79 0.57\nO\n0.75 0.71 0.07\nO\n0.25 0.29 0.93\nO\n0.75 0.97 0.92\nO\n0.25 0.03 0.08\nO\n0.75 0.47 0.58\nO\n0.25 0.53 0.42\nO\n0.97 0.69 0.85\nO\n0.47 0.31 0.15\nO\n0.53 0.19 0.65\nO\n0.03 0.81 0.35\nO\n0.03 0.31 0.15\nO\n0.53 0.69 0.85\nO\n0.47 0.81 0.35\nO\n0.97 0.19 0.65", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O 0 26 o o o 0 13 o o o 0 13 + o o 0 11 o o o 0 11 + o o 0 25 o o o 0 22 o + o 0 23 + o o 0 18 o o o 0 20 o o o 0 8 o o o 0 12 o + o 0 10 o + o 0 27 o + o 0 16 o o o 1 23 o - o 1 24 o o o 1 27 - o o 1 12 - o o 1 12 o o o 1 10 - o o 1 10 o o o 1 17 o o o 1 26 o - o 1 13 o - o 1 11 o - o 1 21 o o o 1 9 o o o 1 22 o o o 1 19 o o o 2 22 o o o 2 21 o o + 2 9 o o + 2 9 + o + 2 15 o o o 2 15 + o o 2 25 o o o 2 27 o o o 2 10 o o o 2 24 + o + 2 16 o - o 2 20 o o o 2 18 o o o 2 14 o o + 2 8 o o o 3 24 o o o 3 14 - o o 3 14 o o o 3 20 - o - 3 8 - o - 3 8 o o - 3 23 o o o 3 9 o o o 3 15 o o - 3 21 o o o 3 19 o o o 3 17 o + o 3 25 o o - 3 26 o o o 3 11 o o o 4 21 o o o 4 26 o o o 4 19 o o o 4 19 + o o 4 24 + o o 4 18 o o o 4 12 o o o 4 14 o o o 4 23 + o o 5 27 - o o 5 18 - o o 5 18 o o o 5 20 - o o 5 22 o o o 5 15 o o o 5 19 o o o 5 13 o o o 5 25 o o o 6 26 o - o 6 21 o o o 6 17 o o o 6 17 + o o 6 14 o - o 6 16 o - - 6 23 + - o 6 24 + o o 6 12 o o o 7 20 - o o 7 16 - o o 7 16 o o o 7 27 - + o 7 13 o o o 7 25 o o o 7 22 o + o 7 17 o + + 7 15 o + o 8 25 o o o 8 20 o o o 8 14 o o + 8 16 o o o 9 24 o o o 9 17 o o o 9 15 o o - 9 21 o o o 10 22 o o o 10 12 o o o 10 27 o o o 10 18 o o o 11 23 o o o 11 19 o o o 11 26 o o o 11 13 o o o " + }, + { + "local_env": "P-1\nSr (2i) [N][Sr][N].[N][Sr].[N]\nSr (2i) [N][Sr][N].[N][Sr].[N].[N]\nSr (2i) [N][Sr][N].[N][Sr][N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]\nN (2i) [Sr][N]1([Sr])[Ti][Sr][Sr]1\nN (2i) [Sr][Ti][N]([Sr])([Sr])[Sr]\nN (2i) [Sr][Ti][N]1([Sr])[Sr][Sr]1\nN (2i) [Ti][N]1([Sr])[Sr][Sr]1", + "composition": "N8Sr8Ti2", + "cif_symmetrized": "data_Sr4TiN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.36\n_cell_length_b 6.46\n_cell_length_c 9.36\n_cell_angle_alpha 72.26\n_cell_angle_beta 80.08\n_cell_angle_gamma 67.72\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr4TiN4\n_chemical_formula_sum 'Sr8 Ti2 N8'\n_cell_volume 337.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.22 0.43 0.84 1.0\n Sr Sr1 2 0.23 0.96 0.62 1.0\n Sr Sr2 2 0.27 0.78 0.03 1.0\n Sr Sr3 2 0.27 0.51 0.43 1.0\n Ti Ti4 2 0.28 0.15 0.24 1.0\n N N5 2 0.04 0.29 0.39 1.0\n N N6 2 0.1 0.18 0.08 1.0\n N N7 2 0.47 0.35 0.19 1.0\n N N8 2 0.47 0.84 0.35 1.0\n", + "cif_p1": "data_Sr4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.46\n_cell_length_c 9.36\n_cell_angle_alpha 72.26\n_cell_angle_beta 80.08\n_cell_angle_gamma 67.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4TiN4\n_chemical_formula_sum 'Sr8 Ti2 N8'\n_cell_volume 337.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.78 0.57 0.16 1.0\n Sr Sr1 1 0.22 0.43 0.84 1.0\n Sr Sr2 1 0.73 0.22 0.97 1.0\n Sr Sr3 1 0.27 0.78 0.03 1.0\n Sr Sr4 1 0.73 0.49 0.57 1.0\n Sr Sr5 1 0.27 0.51 0.43 1.0\n Sr Sr6 1 0.23 0.96 0.62 1.0\n Sr Sr7 1 0.77 0.04 0.38 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.96 0.71 0.61 1.0\n N N11 1 0.04 0.29 0.39 1.0\n N N12 1 0.9 0.82 0.92 1.0\n N N13 1 0.1 0.18 0.08 1.0\n N N14 1 0.53 0.65 0.81 1.0\n N N15 1 0.47 0.35 0.19 1.0\n N N16 1 0.47 0.84 0.35 1.0\n N N17 1 0.53 0.16 0.65 1.0\n", + "zmatrix": "Sr\nSr 1 6.7\nSr 2 3.3 1 85\nSr 1 3.3 2 85 3 180\nSr 3 3.6 1 9 2 -76\nSr 5 3.3 4 36 2 17\nSr 2 3.4 5 58 6 -78\nSr 1 3.4 6 58 5 78\nTi 5 3.3 7 59 3 -63\nTi 6 3.3 8 59 4 63\nN 9 2.0 5 52 7 -139\nN 10 2.0 6 52 8 139\nN 9 2.0 11 103 3 86\nN 10 2.0 12 103 4 -86\nN 9 2.0 3 38 5 69\nN 10 2.0 4 38 6 -69\nN 6 2.7 5 53 7 59\nN 5 2.7 6 53 8 -59", + "mbid": "mb-log-kvrh-02648", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N 6.36 6.46 9.36 72 80 67", + "crystal_text_llm": "6.4 6.5 9.4\n72 80 67\nSr\n0.78 0.57 0.16\nSr\n0.22 0.43 0.84\nSr\n0.73 0.22 0.97\nSr\n0.27 0.78 0.03\nSr\n0.73 0.49 0.57\nSr\n0.27 0.51 0.43\nSr\n0.23 0.96 0.62\nSr\n0.77 0.04 0.38\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.96 0.71 0.61\nN\n0.04 0.29 0.39\nN\n0.90 0.82 0.92\nN\n0.10 0.18 0.08\nN\n0.53 0.65 0.81\nN\n0.47 0.35 0.19\nN\n0.47 0.84 0.35\nN\n0.53 0.16 0.65", + "slices": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N 0 15 o o o 0 16 o o o 0 13 + o o 0 11 + o o 0 12 o o - 1 13 o o + 1 10 - o o 1 12 - o o 1 17 o o o 1 14 o o o 2 14 o o o 2 15 o o + 2 12 o - o 2 13 + o + 3 12 - o - 3 13 o + o 3 14 o o - 3 15 o o o 4 17 o o o 4 16 o o o 4 14 o o o 4 11 + o o 4 10 o o o 5 11 o o o 5 10 - o o 5 15 o o o 5 17 o o o 5 16 o o o 6 10 - o o 6 11 o + o 6 16 o o o 6 14 o o o 6 17 o + o 7 16 o - o 7 15 o o o 7 17 o o o 7 10 o - o 7 11 + o o 8 14 o o o 8 17 o + o 8 10 o o o 8 12 o o o 9 13 o o o 9 11 o o o 9 16 o - o 9 15 o o o " + }, + { + "local_env": "I4/mmm\nZr (1a) [In]1[In]2[In]3[In]4[Zr]561([In]2[In]34)[In][In]1[In]6[In]2[In]5[In]12\nIn (1b) [Zr]1=[In]2[In]3[Zr]4[In]3[In]2=[Zr]2[In]3=[In]1[In]1[Zr]([In]31)[In]42\nIn (2d) [In]12[Zr]3[In]2[In]2[In]4[Zr]1[In]3[In]1[In]3[Zr]4[In]4[In]2[Zr@@]134", + "composition": "In3Zr", + "cif_symmetrized": "data_ZrIn3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ZrIn3\n_chemical_formula_sum 'Zr2 In6'\n_cell_volume 183.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n In In1 4 0.0 0.5 0.25 1.0\n In In2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 5.83\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIn3\n_chemical_formula_sum 'Zr1 In3'\n_cell_volume 91.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n In In1 1 0.75 0.25 0.5 1.0\n In In2 1 0.25 0.75 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Zr\nIn 1 3.3\nIn 2 3.0 1 62\nIn 1 3.0 2 62 3 74", + "mbid": "mb-log-kvrh-02652", + "atom_sequences": "Zr In In In", + "atom_sequences_plusplus": "Zr In In In 4.3 4.3 5.83 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 89\nZr\n0.00 0.00 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nIn\n0.50 0.50 0.00", + "slices": "Zr In In In 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "Pnma\nCo (4c) P1234[Co@]56[Co@@]73P389[Co@@]%102[Co@@]21[Co]1%116P6%125[Co]5%1343P321[Co]8%105[Co]%11%123[Co]796%13\nP (4c) [Co]1234[Co]567[Co]893P345[Co]451[Co]123[Co@]25[Co@@]74[Co@]68[Co@]912\nCo (4c) [Co]1P2[Co]3[Co@]45[Co]6P1[Co]1782[P@]34[Co]P1[Co]7[P@@]568", + "composition": "Co8P4", + "cif_symmetrized": "data_Co2P\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.52\n_cell_length_b 3.51\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Co2P\n_chemical_formula_sum 'Co8 P4'\n_cell_volume 127.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.03 0.75 0.67 1.0\n Co Co1 4 0.14 0.75 0.07 1.0\n P P2 4 0.25 0.25 0.88 1.0\n", + "cif_p1": "data_Co2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 5.52\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2P\n_chemical_formula_sum 'Co8 P4'\n_cell_volume 127.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.75 0.03 0.33 1.0\n Co Co5 1 0.25 0.97 0.67 1.0\n Co Co6 1 0.75 0.53 0.17 1.0\n Co Co7 1 0.25 0.47 0.83 1.0\n Co Co8 1 0.25 0.36 0.43 1.0\n Co Co9 1 0.75 0.64 0.57 1.0\n Co Co10 1 0.25 0.86 0.07 1.0\n Co Co11 1 0.75 0.14 0.93 1.0\n P P0 1 0.25 0.75 0.38 1.0\n P P1 1 0.75 0.25 0.62 1.0\n P P2 1 0.25 0.25 0.12 1.0\n P P3 1 0.75 0.75 0.88 1.0\n", + "zmatrix": "Co\nCo 1 5.9\nCo 1 3.0 2 47\nCo 2 3.0 1 47 3 -180\nCo 1 2.6 3 57 4 30\nCo 5 2.5 2 44 4 -86\nCo 3 2.6 5 89 6 -97\nCo 4 2.6 6 89 5 97\nP 7 2.1 5 33 6 -46\nP 8 2.1 6 33 5 46\nP 5 2.1 3 58 1 -72\nP 6 2.1 4 58 2 72", + "mbid": "mb-log-kvrh-02658", + "atom_sequences": "Co Co Co Co Co Co Co Co P P P P", + "atom_sequences_plusplus": "Co Co Co Co Co Co Co Co P P P P 3.51 5.52 6.59 90 90 90", + "crystal_text_llm": "3.5 5.5 6.6\n90 90 90\nCo\n0.75 0.03 0.33\nCo\n0.25 0.97 0.67\nCo\n0.75 0.53 0.17\nCo\n0.25 0.47 0.83\nCo\n0.25 0.36 0.43\nCo\n0.75 0.64 0.57\nCo\n0.25 0.86 0.07\nCo\n0.75 0.14 0.93\nP\n0.25 0.75 0.38\nP\n0.75 0.25 0.62\nP\n0.25 0.25 0.12\nP\n0.75 0.75 0.88", + "slices": "Co Co Co Co Co Co Co Co P P P P 0 6 o - o 0 6 + - o 0 8 o - o 0 8 + - o 0 1 o - o 0 1 + - o 0 10 o o o 0 10 + o o 0 4 o o o 0 4 + o o 0 2 o - o 0 2 o o o 0 5 o - o 0 7 o o - 0 9 o o o 1 5 - o o 1 5 o o o 1 11 - o o 1 11 o o o 1 9 - + o 1 9 o + o 1 7 - + o 1 7 o + o 1 8 o o o 1 6 o o + 1 3 o o o 1 3 o + o 1 4 o + o 2 10 o o o 2 10 + o o 2 3 o o - 2 3 + o - 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 2 8 o o o 2 8 + o o 2 7 o o - 2 11 o o - 2 5 o o o 3 9 - o o 3 9 o o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 3 11 - o o 3 11 o o o 3 4 o o o 3 10 o o + 3 6 o o + 4 9 - o o 4 9 o o o 4 5 - o o 4 5 o o o 4 10 o o o 4 8 o o o 5 8 o o o 5 8 + o o 5 9 o o o 5 11 o o o 6 11 - o - 6 11 o o - 6 7 - + - 6 7 o + - 6 8 o o o 6 10 o + o 7 10 o o + 7 10 + o + 7 11 o - o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ru@]23[Ru@@]41[As]1[Ru@]54[Ru@]3([As]2[Ba][As]2[Ru@@]34[Ru@]62[As]2[Ru@@]76[Ru@]4([As]3[Ba])[As]7[Ba]2)[As]5[Ba]1\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", + "composition": "As2BaRu2", + "cif_symmetrized": "data_Ba(AsRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 12.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsRu)2\n_chemical_formula_sum 'Ba2 As4 Ru4'\n_cell_volume 219.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.35 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.89\n_cell_angle_alpha 107.77\n_cell_angle_beta 107.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRu)2\n_chemical_formula_sum 'Ba1 As2 Ru2'\n_cell_volume 109.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.35 0.35 0.7 1.0\n As As2 1 0.65 0.65 0.3 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 4.3\nAs 1 3.5 2 58\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-02659", + "atom_sequences": "Ba As As Ru Ru", + "atom_sequences_plusplus": "Ba As As Ru Ru 4.21 4.21 6.89 107 107 90", + "crystal_text_llm": "4.2 4.2 6.9\n107 107 89\nBa\n0.00 0.00 0.00\nAs\n0.35 0.35 0.70\nAs\n0.65 0.65 0.30\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Ba As As Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pm-3m\nHg (1a) [Hg][Sr][Hg][Sr][Hg][Sr][Hg]12[Sr][Hg]([Sr][Hg])[Sr][Hg]([Sr]1)[Sr]2\nSr (1b) [Hg][Sr][Hg][Sr][Hg]1[Sr][Hg][Sr][Hg]([Sr]1)([Sr][Hg])[Sr][Hg].[Hg]", + "composition": "HgSr", + "cif_symmetrized": "data_SrHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrHg\n_chemical_formula_sum 'Sr1 Hg1'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHg\n_chemical_formula_sum 'Sr1 Hg1'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nHg 1 3.5", + "mbid": "mb-log-kvrh-02666", + "atom_sequences": "Sr Hg", + "atom_sequences_plusplus": "Sr Hg 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSr\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Sr Hg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", + "composition": "Cs8O16S4", + "cif_symmetrized": "data_Cs2SO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.42\n_cell_length_b 6.35\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Cs2SO4\n_chemical_formula_sum 'Cs8 S4 O16'\n_cell_volume 596.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.01 0.75 0.7 1.0\n Cs Cs1 4 0.18 0.25 0.91 1.0\n S S2 4 0.25 0.25 0.58 1.0\n O O3 8 0.19 0.56 0.15 1.0\n O O4 4 0.07 0.25 0.58 1.0\n O O5 4 0.2 0.75 0.96 1.0\n", + "cif_p1": "data_Cs2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 8.42\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SO4\n_chemical_formula_sum 'Cs8 S4 O16'\n_cell_volume 596.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.75 0.32 0.59 1.0\n Cs Cs1 1 0.25 0.68 0.41 1.0\n Cs Cs2 1 0.75 0.82 0.91 1.0\n Cs Cs3 1 0.25 0.18 0.09 1.0\n Cs Cs4 1 0.25 0.99 0.7 1.0\n Cs Cs5 1 0.75 0.01 0.3 1.0\n Cs Cs6 1 0.25 0.49 0.8 1.0\n Cs Cs7 1 0.75 0.51 0.2 1.0\n S S8 1 0.75 0.75 0.58 1.0\n S S9 1 0.25 0.25 0.42 1.0\n S S10 1 0.75 0.25 0.92 1.0\n S S11 1 0.25 0.75 0.08 1.0\n O O12 1 0.75 0.93 0.58 1.0\n O O13 1 0.25 0.07 0.42 1.0\n O O14 1 0.75 0.43 0.92 1.0\n O O15 1 0.25 0.57 0.08 1.0\n O O16 1 0.75 0.7 0.46 1.0\n O O17 1 0.25 0.3 0.54 1.0\n O O18 1 0.75 0.2 0.04 1.0\n O O19 1 0.25 0.8 0.96 1.0\n O O20 1 0.94 0.69 0.65 1.0\n O O21 1 0.44 0.31 0.35 1.0\n O O22 1 0.56 0.19 0.85 1.0\n O O23 1 0.06 0.81 0.15 1.0\n O O24 1 0.06 0.31 0.35 1.0\n O O25 1 0.56 0.69 0.65 1.0\n O O26 1 0.44 0.81 0.15 1.0\n O O27 1 0.94 0.19 0.85 1.0\n", + "zmatrix": "Cs\nCs 1 4.8\nCs 1 5.5 2 78\nCs 2 5.5 1 78 3 180\nCs 2 4.1 3 39 1 169\nCs 1 4.1 4 39 2 -169\nCs 1 4.2 5 41 3 84\nCs 2 4.2 6 41 4 -84\nS 1 3.6 3 41 2 43\nS 2 3.6 4 41 1 -43\nS 1 3.7 7 60 3 72\nS 2 3.7 8 60 4 -72\nO 9 1.5 5 59 3 -92\nO 10 1.5 6 59 4 92\nO 11 1.5 3 0 7 -111\nO 12 1.5 4 0 8 111\nO 9 1.5 13 110 2 59\nO 10 1.5 14 110 1 -59\nO 8 3.1 4 47 6 61\nO 7 3.1 3 47 5 -61\nO 9 1.5 13 109 17 120\nO 10 1.5 14 109 18 120\nO 11 1.5 15 109 7 9\nO 12 1.5 16 109 2 -60\nO 10 1.5 14 109 18 -120\nO 9 1.5 13 109 17 -120\nO 12 1.5 16 109 24 120\nO 11 1.5 15 109 23 120", + "mbid": "mb-log-kvrh-02669", + "atom_sequences": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O 6.35 8.42 11.13 90 90 90", + "crystal_text_llm": "6.4 8.4 11.1\n90 90 90\nCs\n0.75 0.32 0.59\nCs\n0.25 0.68 0.41\nCs\n0.75 0.82 0.91\nCs\n0.25 0.18 0.09\nCs\n0.25 0.99 0.70\nCs\n0.75 0.01 0.30\nCs\n0.25 0.49 0.80\nCs\n0.75 0.51 0.20\nS\n0.75 0.75 0.58\nS\n0.25 0.25 0.42\nS\n0.75 0.25 0.92\nS\n0.25 0.75 0.08\nO\n0.75 0.93 0.58\nO\n0.25 0.07 0.42\nO\n0.75 0.43 0.92\nO\n0.25 0.57 0.08\nO\n0.75 0.70 0.46\nO\n0.25 0.30 0.54\nO\n0.75 0.20 0.04\nO\n0.25 0.80 0.96\nO\n0.94 0.69 0.65\nO\n0.44 0.31 0.35\nO\n0.56 0.19 0.85\nO\n0.06 0.81 0.15\nO\n0.06 0.31 0.35\nO\n0.56 0.69 0.65\nO\n0.44 0.81 0.15\nO\n0.94 0.19 0.85", + "slices": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O 0 21 o o o 0 17 o o o 0 17 + o o 0 9 o o o 0 9 + o o 0 22 o o o 0 25 o o o 0 24 + o o 0 12 o - o 0 27 o o o 0 10 o o o 0 16 o o o 0 8 o o o 0 20 o o o 0 14 o o o 1 24 o o o 1 23 o o o 1 20 - o o 1 16 - o o 1 16 o o o 1 8 - o o 1 8 o o o 1 21 o o o 1 15 o o o 1 17 o o o 1 9 o o o 1 26 o o o 1 11 o o o 1 13 o + o 1 25 o o o 2 25 o o o 2 26 o o + 2 11 o o + 2 11 + o + 2 19 o o o 2 19 + o o 2 22 o + o 2 20 o o o 2 8 o o o 2 23 + o + 2 14 o o o 2 27 o + o 2 12 o o o 2 18 o + + 2 10 o + o 3 23 o - o 3 18 - o o 3 18 o o o 3 27 - o - 3 10 - o - 3 10 o o - 3 24 o o o 3 11 o - o 3 19 o - - 3 13 o o o 3 26 o - o 3 15 o o o 3 22 o o - 3 21 o o o 3 9 o o o 4 20 - o o 4 12 - o o 4 12 o o o 4 27 - + o 4 25 o o o 4 19 o o o 4 17 o + o 4 13 o + o 4 9 o + o 4 22 o + o 5 26 o - o 5 21 o o o 5 13 o o o 5 13 + o o 5 23 + - o 5 16 o - o 5 12 o - o 5 8 o - o 5 18 o o o 5 24 + o o 6 27 - o o 6 14 - o o 6 14 o o o 6 20 - o o 6 17 o o o 6 22 o o o 6 25 o o o 6 15 o o + 6 11 o o + 6 19 o o o 7 21 o o o 7 26 o o o 7 15 o o o 7 15 + o o 7 18 o o o 7 14 o o - 7 10 o o - 7 24 + o o 7 23 + o o 7 16 o o o 8 25 o o o 8 16 o o o 8 20 o o o 8 12 o o o 9 24 o o o 9 13 o o o 9 21 o o o 9 17 o o o 10 22 o o o 10 27 o o o 10 18 o o + 10 14 o o o 11 23 o o o 11 15 o o o 11 19 o o - 11 26 o o o " + }, + { + "local_env": "P6_3/mmc\nOs (2a) [Zr]1234[Zr]567[Os]89%102[Zr]2%111[Os]1%12%133[Os]3%1445[Zr]456[Os]6%1578[Os]789%11[Zr]921[Os]%13%144([Os]%10%12367)[Zr]5%1589\nZr (4f) [Zr]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Zr]7%10123)[Os]128[Zr]359%11[Os]6%12%13[Zr]78%14%15[Os]9%16%17[Zr]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Zr]367[Os]7%10%155[Os]5%16%174[Zr]8%11([Zr]9375)[Zr]%12%13%16[Zr]%14%15%17[Zr]216%10", + "composition": "Os8Zr4", + "cif_symmetrized": "data_ZrOs2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrOs2\n_chemical_formula_sum 'Zr4 Os8'\n_cell_volume 205.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.07 1.0\n Os Os1 6 0.17 0.35 0.75 1.0\n Os Os2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOs2\n_chemical_formula_sum 'Zr4 Os8'\n_cell_volume 205.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.67 0.33 0.57 1.0\n Zr Zr1 1 0.33 0.67 0.43 1.0\n Zr Zr2 1 0.33 0.67 0.07 1.0\n Zr Zr3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 3.2\nZr 2 3.2 1 111\nZr 1 3.2 2 111 3 180\nOs 2 3.1 1 58 3 90\nOs 3 3.1 5 62 2 180\nOs 5 2.7 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 7 2.5 8 60 4 -35\nOs 2 3.1 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 10 2.5 11 60 5 -30", + "mbid": "mb-log-kvrh-02676", + "atom_sequences": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os", + "atom_sequences_plusplus": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os 5.24 5.24 8.61 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nZr\n0.67 0.33 0.57\nZr\n0.33 0.67 0.43\nZr\n0.33 0.67 0.07\nZr\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", + "slices": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 9 o o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 9 o o + 3 10 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "Pnma\nIn (4c) [Ca]1[Pt]23[Ca][Pt]451[Ca][Pt]16([In]3)[In]5[Pt]([In]2)([Ca]4)([Ca]1)[Ca]6\nPt (4c) [Ca][In]1[Ca][Pt]21([Ca])([In])[In]1[Ca][In]2[Ca]1\nCa (4c) [In]1[Pt]2[In][Pt]34[In][Pt]5[In][Pt]1[In][Pt]([Ca]2)([Ca]3)([Ca]4)[In]5", + "composition": "Ca4In4Pt4", + "cif_symmetrized": "data_CaInPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.33\n_cell_length_b 4.41\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaInPt\n_chemical_formula_sum 'Ca4 In4 Pt4'\n_cell_volume 275.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.03 0.25 0.32 1.0\n In In1 4 0.15 0.25 0.93 1.0\n Pt Pt2 4 0.23 0.75 0.12 1.0\n", + "cif_p1": "data_CaInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 7.33\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPt\n_chemical_formula_sum 'Ca4 In4 Pt4'\n_cell_volume 275.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.03 0.68 1.0\n Ca Ca1 1 0.25 0.53 0.82 1.0\n Ca Ca2 1 0.75 0.97 0.32 1.0\n Ca Ca3 1 0.75 0.47 0.18 1.0\n In In4 1 0.75 0.35 0.57 1.0\n In In5 1 0.25 0.15 0.07 1.0\n In In6 1 0.75 0.85 0.93 1.0\n In In7 1 0.25 0.65 0.43 1.0\n Pt Pt8 1 0.75 0.23 0.88 1.0\n Pt Pt9 1 0.75 0.73 0.62 1.0\n Pt Pt10 1 0.25 0.77 0.12 1.0\n Pt Pt11 1 0.25 0.27 0.38 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 2 5.8 1 107\nCa 3 3.9 1 45 2 180\nIn 1 3.4 2 55 4 30\nIn 4 3.4 5 96 1 -6\nIn 2 3.4 5 92 3 -59\nIn 5 3.3 3 42 4 -87\nPt 5 2.8 2 60 1 -67\nPt 7 2.8 8 26 5 55\nPt 8 2.8 4 60 3 67\nPt 6 2.8 5 26 8 -55", + "mbid": "mb-log-kvrh-02680", + "atom_sequences": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt 4.41 7.33 8.53 90 90 90", + "crystal_text_llm": "4.4 7.3 8.5\n90 90 90\nCa\n0.25 0.03 0.68\nCa\n0.25 0.53 0.82\nCa\n0.75 0.97 0.32\nCa\n0.75 0.47 0.18\nIn\n0.75 0.35 0.57\nIn\n0.25 0.15 0.07\nIn\n0.75 0.85 0.93\nIn\n0.25 0.65 0.43\nPt\n0.75 0.23 0.88\nPt\n0.75 0.73 0.62\nPt\n0.25 0.77 0.12\nPt\n0.25 0.27 0.38", + "slices": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt 0 9 - - o 0 9 o - o 0 2 - - o 0 2 o - o 0 6 - - o 0 6 o - o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 7 o - o 0 11 o o o 0 5 o o + 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 5 o o + 1 7 o o o 1 10 o o + 2 10 o o o 2 10 + o o 2 7 o o o 2 7 + o o 2 5 o + o 2 5 + + o 2 11 o + o 2 11 + + o 2 6 o o - 2 9 o o o 2 4 o + o 3 5 o o o 3 5 + o o 3 11 o o o 3 11 + o o 3 10 o o o 3 10 + o o 3 7 o o o 3 7 + o o 3 8 o o - 3 4 o o o 3 6 o o - 4 11 o o o 4 11 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 9 o o o 5 6 - - - 5 6 o - - 5 8 - o - 5 8 o o - 5 10 o - o 5 11 o o o 6 10 o o + 6 10 + o + 6 9 o o o 6 8 o + o 7 9 - o o 7 9 o o o 7 11 o o o 7 10 o o o " + }, + { + "local_env": "Immm\nAu (1a) [O][Au][O]\nRb (1d) [O][Rb].[O]\nO (2g) [Rb]O[Au]([Rb])[Rb]\nRb (2h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]\nAu (2i) [Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb]\nAu (2j) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Au].[Au]\nRb (4l) [Rb]O[Au].[Rb].[Au].[Au].[Au].[Au].[Au].[Au]", + "composition": "Au5O2Rb7", + "cif_symmetrized": "data_Rb7Au5O2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 5.81\n_cell_length_b 9.48\n_cell_length_c 16.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Rb7Au5O2\n_chemical_formula_sum 'Rb14 Au10 O4'\n_cell_volume 935.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 8 0.0 0.22 0.17 1.0\n Rb Rb1 4 0.0 0.29 0.5 1.0\n Rb Rb2 2 0.0 0.5 0.0 1.0\n Au Au3 4 0.0 0.0 0.35 1.0\n Au Au4 4 0.0 0.5 0.31 1.0\n Au Au5 2 0.0 0.0 0.0 1.0\n O O6 4 0.0 0.22 0.0 1.0\n", + "cif_p1": "data_Rb7Au5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 9.48\n_cell_length_c 10.15\n_cell_angle_alpha 117.83\n_cell_angle_beta 106.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb7Au5O2\n_chemical_formula_sum 'Rb7 Au5 O2'\n_cell_volume 467.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.83 0.61 0.67 1.0\n Rb Rb1 1 0.5 0.79 0.0 1.0\n Rb Rb2 1 0.83 0.06 0.67 1.0\n Rb Rb3 1 0.17 0.39 0.33 1.0\n Rb Rb4 1 0.17 0.94 0.33 1.0\n Rb Rb5 1 0.5 0.21 0.0 1.0\n Rb Rb6 1 0.0 0.5 0.0 1.0\n Au Au7 1 0.65 0.65 0.3 1.0\n Au Au8 1 0.31 0.81 0.61 1.0\n Au Au9 1 0.0 0.0 0.0 1.0\n Au Au10 1 0.35 0.35 0.7 1.0\n Au Au11 1 0.69 0.19 0.39 1.0\n O O12 1 0.0 0.78 0.0 1.0\n O O13 1 0.0 0.22 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 7.5\nRb 1 5.3 2 130\nRb 1 4.1 3 83 2 46\nRb 2 4.1 4 52 1 -87\nRb 4 4.1 2 54 1 -93\nRb 5 3.9 4 47 6 46\nAu 1 3.7 6 41 2 0\nAu 4 3.6 5 42 1 46\nAu 4 3.5 6 55 7 98\nAu 4 3.7 3 36 1 -83\nAu 1 3.6 3 42 4 -46\nO 7 2.7 5 47 2 -55\nO 10 2.0 7 0 4 -158", + "mbid": "mb-log-kvrh-02689", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O 5.81 9.48 10.15 117 106 90", + "crystal_text_llm": "5.8 9.5 10.2\n117 106 89\nRb\n0.83 0.61 0.67\nRb\n0.50 0.79 0.00\nRb\n0.83 0.06 0.67\nRb\n0.17 0.39 0.33\nRb\n0.17 0.94 0.33\nRb\n0.50 0.21 0.00\nRb\n0.00 0.50 0.00\nAu\n0.65 0.65 0.30\nAu\n0.31 0.81 0.61\nAu\n0.00 0.00 0.00\nAu\n0.35 0.35 0.70\nAu\n0.69 0.19 0.39\nO\n0.00 0.78 0.00\nO\n0.00 0.22 0.00", + "slices": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O 0 11 o o o 0 3 o o o 0 3 + o o 0 10 o o o 0 10 + o o 0 8 o o o 0 8 + o o 0 7 o o o 0 1 o o + 0 1 + o + 0 6 + o + 0 9 + + + 0 12 + o + 1 10 o o - 1 12 o o o 1 12 + o o 1 9 o + o 1 9 + + o 1 8 o o - 1 7 o o o 1 11 o + o 1 4 + o o 1 4 o o o 2 7 o - o 2 4 o - o 2 4 + - o 2 8 o - o 2 8 + - o 2 11 o o o 2 10 o o o 2 10 + o o 2 5 o o + 2 5 + o + 2 9 + o + 2 13 + o + 2 6 + o + 3 9 o o o 3 13 o o o 3 5 - o o 3 5 o o o 3 11 - o o 3 11 o o o 3 6 o o o 3 7 - o o 3 7 o o o 3 10 o o o 3 8 o o o 4 12 o o o 4 6 o o o 4 7 - o o 4 7 o o o 4 9 o + o 4 11 - + o 4 11 o + o 4 8 o o o 4 10 o + o 5 8 o - - 5 9 o o o 5 9 + o o 5 10 o o - 5 13 o o o 5 13 + o o 5 11 o o o 5 7 o o o 6 12 o o o 6 13 o o o 6 7 o o o 6 7 - o o 6 10 o o - 6 10 - o - 7 8 o o o 7 8 + o o 9 13 o o o 9 12 o - o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "I4/mmm\nCs (1a) [As][Cs].[As][Cs].[As][Cs].[As][Cs].[As][Cs].[As].[As].[As]\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", + "composition": "As2CsRu2", + "cif_symmetrized": "data_Cs(AsRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 14.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs(AsRu)2\n_chemical_formula_sum 'Cs2 As4 Ru4'\n_cell_volume 250.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.34 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Cs(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 7.94\n_cell_angle_alpha 105.02\n_cell_angle_beta 105.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(AsRu)2\n_chemical_formula_sum 'Cs1 As2 Ru2'\n_cell_volume 125.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n As As1 1 0.34 0.34 0.68 1.0\n As As2 1 0.66 0.66 0.32 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Cs\nAs 1 5.0\nAs 1 3.8 2 51\nRu 2 2.4 3 37 1 -90\nRu 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-02716", + "atom_sequences": "Cs As As Ru Ru", + "atom_sequences_plusplus": "Cs As As Ru Ru 4.12 4.12 7.94 105 105 90", + "crystal_text_llm": "4.1 4.1 7.9\n105 105 90\nCs\n0.00 0.00 0.00\nAs\n0.34 0.34 0.68\nAs\n0.66 0.66 0.32\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Cs As As Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Mo@]123[Mo]456[Mo]7891[Mo]1%10%112[Mo]2%1234[Mo]34%136[Mo]657[Mo]5781[Si]9%1023[Mo]%11%1245[Mo@]%1367\nMo (2c) [Si@@]123[Mo]456[Mo]781[Mo]19%102[B@]2%11[Mo]%12%138[B@@]87[Mo]7%14%156[B@@]65[Mo]534[B@]1([Mo]92876)[Mo]1%145[Mo]%10%11%12[Si@]%13%151\nB (4h) [Mo@@]123[Mo]4567[Mo]891[Mo]1%102[Mo]234[B@]36[B@@]45[Mo]578[Mo@]91[Mo]%102345\nMo (8l) [Mo]12B3[Mo@@]45[Mo]6783[Si@@]31[Mo@]19[Mo@@]%103[Si@]58[Mo@@]9%10[Mo@@]31[B@@]26[B@@]473", + "composition": "B4Mo10Si2", + "cif_symmetrized": "data_SiB2Mo5\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SiB2Mo5\n_chemical_formula_sum 'Si4 B8 Mo20'\n_cell_volume 408.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.0 0.25 1.0\n B B1 8 0.12 0.38 0.5 1.0\n Mo Mo2 16 0.16 0.34 0.14 1.0\n Mo Mo3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SiB2Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 7.03\n_cell_angle_alpha 115.49\n_cell_angle_beta 115.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiB2Mo5\n_chemical_formula_sum 'Si2 B4 Mo10'\n_cell_volume 204.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si4 1 0.25 0.25 0.5 1.0\n Si Si5 1 0.75 0.75 0.5 1.0\n B B0 1 0.38 0.88 0.0 1.0\n B B1 1 0.12 0.38 0.0 1.0\n B B2 1 0.62 0.12 1.0 1.0\n B B3 1 0.88 0.62 1.0 1.0\n Mo Mo6 1 0.5 0.5 0.0 1.0\n Mo Mo7 1 0.48 0.3 0.28 1.0\n Mo Mo8 1 0.3 0.8 0.28 1.0\n Mo Mo9 1 0.52 0.7 0.72 1.0\n Mo Mo10 1 0.2 0.02 0.72 1.0\n Mo Mo11 1 0.02 0.52 0.72 1.0\n Mo Mo12 1 0.7 0.2 0.72 1.0\n Mo Mo13 1 0.98 0.48 0.28 1.0\n Mo Mo14 1 0.0 0.0 0.0 1.0\n Mo Mo15 1 0.8 0.98 0.28 1.0\n", + "zmatrix": "Si\nSi 1 4.3\nB 2 3.7 1 107\nB 3 3.4 1 26 2 147\nB 1 3.7 2 107 4 164\nB 5 3.4 2 26 1 -147\nMo 3 2.4 4 45 2 59\nMo 4 2.4 1 44 2 43\nMo 4 2.3 3 45 2 51\nMo 6 2.4 2 44 1 -43\nMo 5 2.3 1 44 10 143\nMo 1 2.6 10 77 11 64\nMo 6 2.3 5 45 1 -51\nMo 2 2.6 7 61 8 90\nMo 4 2.4 8 69 1 -52\nMo 3 2.3 2 44 7 -105", + "mbid": "mb-log-kvrh-02725", + "atom_sequences": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 6.05 6.05 7.03 115 115 90", + "crystal_text_llm": "6.1 6.1 7.0\n115 115 89\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nB\n0.38 0.88 0.00\nB\n0.12 0.38 0.00\nB\n0.62 0.12 1.00\nB\n0.88 0.62 1.00\nMo\n0.50 0.50 0.00\nMo\n0.48 0.30 0.28\nMo\n0.30 0.80 0.28\nMo\n0.52 0.70 0.72\nMo\n0.20 0.02 0.72\nMo\n0.02 0.52 0.72\nMo\n0.70 0.20 0.72\nMo\n0.98 0.48 0.28\nMo\n0.00 0.00 0.00\nMo\n0.80 0.98 0.28", + "slices": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 14 o o o 0 10 o o o 0 15 - - o 0 13 - o o 0 11 o o o 0 8 o - o 0 12 o o o 0 9 o o o 0 7 o o o 0 6 o o + 1 6 o o o 1 9 o o o 1 7 o o o 1 8 o o o 1 12 o + o 1 13 o o o 1 11 + o o 1 10 + + o 1 15 o o o 1 14 + + + 2 11 o o - 2 8 o o o 2 10 o + - 2 14 o + o 2 7 o + o 2 9 o o - 2 6 o o o 2 4 o + - 2 15 o o o 3 12 - o - 3 14 o o o 3 11 o o - 3 5 - o - 3 13 - o o 3 10 o o - 3 7 o o o 3 6 o o o 3 8 o o o 4 10 o o o 4 6 o o + 4 7 o o + 4 14 + o + 4 9 o - o 4 15 o - + 4 12 o o o 4 13 o o + 5 12 o o o 5 6 o o + 5 9 o o o 5 15 o o + 5 11 + o o 5 13 o o + 5 14 + + + 5 8 + o + 6 10 o o - 6 11 o o - 6 9 o o - 6 8 o o o 6 12 o o - 6 13 o o o 6 7 o o o 6 15 o o o 7 14 o o o 7 9 o o o 7 15 o - o 8 13 - o o 8 14 o + o 8 12 o + o 9 10 o + o 9 14 + + + 10 15 - - o 10 14 o o + 11 13 - o o 11 12 - o o 11 14 o + + 12 14 + o + 13 14 + o o 14 15 - - o " + }, + { + "local_env": "Pnma\nS (4c) [Cu]S([As])([Cu])[Cu]\nAs (4c) [S][As]([As])[Cu].[As]\nCu (4c) [S][Cu]([As])([S])[S]", + "composition": "As4Cu4S4", + "cif_symmetrized": "data_CuAsS\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.4\n_cell_length_b 3.82\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CuAsS\n_chemical_formula_sum 'Cu4 As4 S4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.17 0.75 0.94 1.0\n As As1 4 0.01 0.75 0.65 1.0\n S S2 4 0.17 0.25 0.17 1.0\n", + "cif_p1": "data_CuAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.47\n_cell_length_c 11.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsS\n_chemical_formula_sum 'Cu4 As4 S4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.28 0.44 0.33 1.0\n Cu Cu1 1 0.78 0.94 0.17 1.0\n Cu Cu2 1 0.78 0.56 0.67 1.0\n Cu Cu3 1 0.28 0.06 0.83 1.0\n As As4 1 0.78 0.65 0.01 1.0\n As As5 1 0.28 0.15 0.49 1.0\n As As6 1 0.78 0.85 0.51 1.0\n As As7 1 0.28 0.35 0.99 1.0\n S S8 1 0.78 0.83 0.83 1.0\n S S9 1 0.78 0.67 0.33 1.0\n S S10 1 0.28 0.17 0.17 1.0\n S S11 1 0.28 0.33 0.67 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 1 4.5 2 95\nCu 3 3.8 1 95 2 180\nAs 2 2.4 1 83 3 143\nAs 1 2.4 3 55 4 -17\nAs 3 2.4 1 55 2 17\nAs 4 2.4 3 83 6 -153\nS 3 2.3 7 100 8 -53\nS 7 2.3 2 32 1 37\nS 1 2.3 6 100 5 54\nS 6 2.3 4 32 3 -37", + "mbid": "mb-log-kvrh-02731", + "atom_sequences": "Cu Cu Cu Cu As As As As S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu As As As As S S S S 3.82 5.47 11.4 90 90 90", + "crystal_text_llm": "3.8 5.5 11.4\n90 90 90\nCu\n0.28 0.44 0.33\nCu\n0.78 0.94 0.17\nCu\n0.78 0.56 0.67\nCu\n0.28 0.06 0.83\nAs\n0.78 0.65 0.01\nAs\n0.28 0.15 0.49\nAs\n0.78 0.85 0.51\nAs\n0.28 0.35 0.99\nS\n0.78 0.83 0.83\nS\n0.78 0.67 0.33\nS\n0.28 0.17 0.17\nS\n0.28 0.33 0.67", + "slices": "Cu Cu Cu Cu As As As As S S S S 0 9 - o o 0 9 o o o 0 10 o o o 0 5 o o o 1 10 o + o 1 10 + + o 1 4 o o o 1 9 o o o 2 11 o o o 2 11 + o o 2 6 o o o 2 8 o o o 3 8 - - o 3 8 o - o 3 11 o o o 3 7 o o o 4 7 o o - 4 7 + o - 4 8 o o - 5 6 - - o 5 6 o - o 5 11 o o o 6 9 o o o 7 10 o o + " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[Yb]34[In]5[Yb]61[In]1[Au]7825[In]3[Yb]1([In]47)[In]68\nAu (2c) [In]12[Yb@@]34[Yb@@]51[Yb]167[Au]89%102[Yb]24([Yb@]31[In]7%10)[Yb]568[In]92\nIn (3f) [Au]12[In]3[Au]4[Yb@]56[Yb@]71[Au@]15[Yb]587[Yb@]72[Au]235[Yb@@]47[Yb]6182\nYb (3g) [In]1[Au]2[In][Au]345[Yb]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", + "composition": "Au3In3Yb3", + "cif_symmetrized": "data_YbInAu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.94\n_cell_length_b 7.94\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YbInAu\n_chemical_formula_sum 'Yb3 In3 Au3'\n_cell_volume 213.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YbInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.94\n_cell_length_b 7.94\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbInAu\n_chemical_formula_sum 'Yb3 In3 Au3'\n_cell_volume 213.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.59 0.5 1.0\n Yb Yb1 1 0.59 0.0 0.5 1.0\n Yb Yb2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Au Au6 1 0.0 0.0 0.5 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Yb\nYb 1 8.2\nYb 1 4.2 2 12\nIn 1 3.3 3 53 2 -48\nIn 2 3.3 3 53 4 10\nIn 3 3.3 4 100 5 96\nAu 5 2.9 4 51 3 76\nAu 5 3.0 6 30 3 -115\nAu 6 3.0 4 30 1 -37", + "mbid": "mb-log-kvrh-02737", + "atom_sequences": "Yb Yb Yb In In In Au Au Au", + "atom_sequences_plusplus": "Yb Yb Yb In In In Au Au Au 7.94 7.94 3.91 90 90 120", + "crystal_text_llm": "7.9 7.9 3.9\n90 90 119\nYb\n0.00 0.59 0.50\nYb\n0.59 0.00 0.50\nYb\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nAu\n0.00 0.00 0.50\nAu\n0.67 0.33 0.00\nAu\n0.33 0.67 0.00", + "slices": "Yb Yb Yb In In In Au Au Au 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "Pnma\nFe (4c) [P]1[Fe]2P3[Fe]4561P2[Fe]1[P@@]6([Fe]31)[Fe]([P]4)[P]5\nP (4c) [P]1[Fe]2[P][Fe@]34[Fe@@]51[Fe@]16[Fe@]72P351[Fe@]467", + "composition": "Fe4P4", + "cif_symmetrized": "data_FeP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.15\n_cell_length_b 3.05\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeP\n_chemical_formula_sum 'Fe4 P4'\n_cell_volume 90.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.25 0.8 1.0\n P P1 4 0.19 0.25 0.43 1.0\n", + "cif_p1": "data_FeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 5.15\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP\n_chemical_formula_sum 'Fe4 P4'\n_cell_volume 90.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.27 0.5 0.3 1.0\n Fe Fe5 1 0.77 0.5 0.7 1.0\n Fe Fe6 1 0.77 1.0 0.8 1.0\n Fe Fe7 1 0.27 0.0 0.2 1.0\n P P0 1 0.27 0.69 0.93 1.0\n P P1 1 0.77 0.31 0.07 1.0\n P P2 1 0.77 0.81 0.43 1.0\n P P3 1 0.27 0.19 0.57 1.0\n", + "zmatrix": "Fe\nFe 1 2.8\nFe 2 2.6 1 100\nFe 1 2.6 2 100 3 -180\nP 2 2.3 3 56 1 -92\nP 1 2.3 4 56 2 92\nP 2 2.2 3 56 1 34\nP 1 2.2 4 56 2 -34", + "mbid": "mb-log-kvrh-02759", + "atom_sequences": "Fe Fe Fe Fe P P P P", + "atom_sequences_plusplus": "Fe Fe Fe Fe P P P P 3.05 5.15 5.76 90 90 90", + "crystal_text_llm": "3.1 5.1 5.8\n90 90 90\nFe\n0.27 0.50 0.30\nFe\n0.77 0.50 0.70\nFe\n0.77 1.00 0.80\nFe\n0.27 0.00 0.20\nP\n0.27 0.69 0.93\nP\n0.77 0.31 0.07\nP\n0.77 0.81 0.43\nP\n0.27 0.19 0.57", + "slices": "Fe Fe Fe Fe P P P P 0 5 - o o 0 5 o o o 0 7 o o o 0 4 o o - 0 6 - o o 0 6 o o o 0 3 o o o 0 3 o + o 1 7 o o o 1 7 + o o 1 5 o o + 1 6 o o o 1 4 o o o 1 4 + o o 1 2 o - o 1 2 o o o 2 6 o o o 2 4 o o o 2 4 + o o 2 7 o + o 2 7 + + o 2 5 o + + 3 4 o - - 3 6 - - o 3 6 o - o 3 5 - o o 3 5 o o o 3 7 o o o 4 5 - o + 4 5 o o + 6 7 o + o 6 7 + + o " + }, + { + "local_env": "C2/m\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])[O]\nO (4j) [Mn][Mn]O[Mn].[Mn]", + "composition": "Mn6O8", + "cif_symmetrized": "data_Mn3O4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.88\n_cell_length_b 5.88\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn12 O16'\n_cell_volume 330.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 8 0.0 0.25 0.12 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.22 0.88 1.0\n", + "cif_p1": "data_Mn3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 6.35\n_cell_length_c 5.88\n_cell_angle_alpha 62.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn6 O8'\n_cell_volume 165.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.13 0.25 0.37 1.0\n Mn Mn1 1 0.87 0.75 0.63 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.0 1.0\n Mn Mn5 1 0.5 0.5 0.0 1.0\n O O6 1 0.27 0.52 0.24 1.0\n O O7 1 0.26 0.98 0.23 1.0\n O O8 1 0.74 0.02 0.21 1.0\n O O9 1 0.74 0.02 0.77 1.0\n O O10 1 0.29 0.48 0.76 1.0\n O O11 1 0.73 0.48 0.76 1.0\n O O12 1 0.71 0.52 0.24 1.0\n O O13 1 0.26 0.98 0.79 1.0\n", + "zmatrix": "Mn\nMn 1 7.0\nMn 2 3.5 1 0\nMn 1 3.5 3 146 2 53\nMn 4 2.9 1 65 3 16\nMn 3 2.9 5 32 1 -126\nO 6 2.0 3 42 1 25\nO 3 2.3 7 85 2 40\nO 5 2.0 6 47 7 -94\nO 3 2.3 7 95 9 -43\nO 3 2.0 10 85 7 97\nO 3 2.0 2 31 11 -47\nO 6 2.0 3 42 7 174\nO 12 3.2 11 66 8 69", + "mbid": "mb-log-kvrh-02760", + "atom_sequences": "Mn Mn Mn Mn Mn Mn O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn O O O O O O O O 5.87 6.35 5.88 62 90 62", + "crystal_text_llm": "5.9 6.3 5.9\n62 90 62\nMn\n0.13 0.25 0.37\nMn\n0.87 0.75 0.63\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.00\nMn\n0.50 0.50 0.00\nO\n0.27 0.52 0.24\nO\n0.26 0.98 0.23\nO\n0.74 0.02 0.21\nO\n0.74 0.02 0.77\nO\n0.29 0.48 0.76\nO\n0.73 0.48 0.76\nO\n0.71 0.52 0.24\nO\n0.26 0.98 0.79", + "slices": "Mn Mn Mn Mn Mn Mn O O O O O O O O 0 7 o - o 0 13 o - o 0 12 - o o 0 6 o o o 1 11 o o o 1 10 + o o 1 8 o + o 1 9 o + o 2 10 o o o 2 9 o o o 2 6 o o o 2 11 o o o 2 12 o o o 2 7 o o o 3 9 - o - 3 8 - o o 3 11 - o - 3 6 o - o 3 13 o - - 3 7 o - o 4 12 o - o 4 13 o - - 4 7 o - o 4 9 o o - 4 8 o o o 4 10 o o - 5 8 o o o 5 10 o o - 5 6 o o o 5 11 o o - 5 12 o o o 5 13 o o - " + }, + { + "local_env": "Pnnm\nFe (2a) [Sb][Fe]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Sb][Fe][Sb]([Fe][Sb])[Fe].[Sb]", + "composition": "Fe2Sb4", + "cif_symmetrized": "data_FeSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.78\n_cell_length_b 6.52\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural FeSb2\n_chemical_formula_sum 'Fe2 Sb4'\n_cell_volume 123.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Sb Sb1 4 0.2 0.36 0.0 1.0\n", + "cif_p1": "data_FeSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 5.78\n_cell_length_c 6.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSb2\n_chemical_formula_sum 'Fe2 Sb4'\n_cell_volume 123.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.01 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Sb Sb2 1 0.01 0.2 0.36 1.0\n Sb Sb3 1 0.01 0.8 0.64 1.0\n Sb Sb4 1 0.51 0.3 0.86 1.0\n Sb Sb5 1 0.51 0.7 0.14 1.0\n", + "zmatrix": "Fe\nFe 1 4.7\nSb 1 2.6 2 26\nSb 2 2.6 3 101 1 132\nSb 2 2.6 4 88 3 -91\nSb 2 2.6 3 88 4 -91", + "mbid": "mb-log-kvrh-02770", + "atom_sequences": "Fe Fe Sb Sb Sb Sb", + "atom_sequences_plusplus": "Fe Fe Sb Sb Sb Sb 3.28 5.78 6.52 90 90 90", + "crystal_text_llm": "3.3 5.8 6.5\n90 90 90\nFe\n0.01 0.00 0.00\nFe\n0.51 0.50 0.50\nSb\n0.01 0.20 0.36\nSb\n0.01 0.80 0.64\nSb\n0.51 0.30 0.86\nSb\n0.51 0.70 0.14", + "slices": "Fe Fe Sb Sb Sb Sb 0 3 o - - 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 5 o o o 1 3 o o o 1 3 + o o 2 3 o - o 4 5 o o + " + }, + { + "local_env": "Cmcm\nV (2a) [O][V]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[V]\nO (4g) [P]O[V].[V]", + "composition": "O8P2V2", + "cif_symmetrized": "data_VPO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.28\n_cell_length_b 7.93\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VPO4\n_chemical_formula_sum 'V4 P4 O16'\n_cell_volume 271.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.24 0.05 1.0\n O O3 8 0.24 0.46 0.25 1.0\n", + "cif_p1": "data_VPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPO4\n_chemical_formula_sum 'V2 P2 O8'\n_cell_volume 135.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V10 1 0.0 0.0 0.0 1.0\n V V11 1 0.0 0.0 0.5 1.0\n P P8 1 0.35 0.35 0.25 1.0\n P P9 1 0.65 0.65 0.75 1.0\n O O0 1 0.24 0.24 0.05 1.0\n O O1 1 0.24 0.24 0.45 1.0\n O O2 1 0.22 0.71 0.25 1.0\n O O3 1 0.29 0.78 0.75 1.0\n O O4 1 0.71 0.22 0.25 1.0\n O O5 1 0.78 0.29 0.75 1.0\n O O6 1 0.76 0.76 0.55 1.0\n O O7 1 0.76 0.76 0.95 1.0\n", + "zmatrix": "V\nV 1 3.2\nP 1 3.2 2 60\nP 3 4.0 2 96 1 180\nO 3 1.5 1 27 2 180\nO 3 1.5 2 27 5 -180\nO 3 1.6 5 108 6 -121\nO 4 1.6 7 60 6 -79\nO 3 1.6 5 108 6 121\nO 4 1.6 8 110 9 -59\nO 4 1.5 10 108 8 -118\nO 4 1.5 10 108 8 118", + "mbid": "mb-log-kvrh-02773", + "atom_sequences": "V V P P O O O O O O O O", + "atom_sequences_plusplus": "V V P P O O O O O O O O 4.76 4.76 6.49 90 90 67", + "crystal_text_llm": "4.8 4.8 6.5\n90 90 67\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nP\n0.35 0.35 0.25\nP\n0.65 0.65 0.75\nO\n0.24 0.24 0.05\nO\n0.24 0.24 0.45\nO\n0.22 0.71 0.25\nO\n0.29 0.78 0.75\nO\n0.71 0.22 0.25\nO\n0.78 0.29 0.75\nO\n0.76 0.76 0.55\nO\n0.76 0.76 0.95", + "slices": "V V P P O O O O O O O O 0 11 - - - 0 9 - o - 0 8 - o o 0 7 o - - 0 6 o - o 0 4 o o o 1 10 - - o 1 8 - o o 1 9 - o o 1 6 o - o 1 7 o - o 1 5 o o o 2 4 o o o 2 5 o o o 2 8 o o o 2 6 o o o 3 9 o o o 3 7 o o o 3 10 o o o 3 11 o o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMg (2f) [O][Mg][O].[O].[O].[O].[O]\nO (4g) [Mg]O[W].[Mg]\nO (4g) [Mg]O[W].[O][W]", + "composition": "Mg2O8W2", + "cif_symmetrized": "data_MgWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.74\n_cell_length_b 5.75\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 137.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.5 0.33 0.25 1.0\n W W1 2 0.0 0.18 0.75 1.0\n O O2 4 0.22 0.11 0.43 1.0\n O O3 4 0.26 0.38 0.9 1.0\n", + "cif_p1": "data_MgWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 137.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.5 0.75 0.33 1.0\n Mg Mg9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.82 1.0\n W W11 1 0.0 0.25 0.18 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.22 0.93 0.11 1.0\n O O7 1 0.78 0.57 0.11 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nW 2 3.6 1 65\nW 1 3.5 2 66 3 -87\nO 2 2.2 1 80 4 79\nO 4 1.8 1 28 2 10\nO 3 1.8 1 25 6 -172\nO 2 2.1 1 43 7 -85\nO 2 2.1 5 89 8 -96\nO 3 2.0 2 28 7 -149\nO 1 2.1 7 89 6 96\nO 1 2.1 5 53 8 118", + "mbid": "mb-log-kvrh-02785", + "atom_sequences": "Mg Mg W W O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg W W O O O O O O O O 4.74 5.04 5.75 90 90 91", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 91\nMg\n0.50 0.75 0.33\nMg\n0.50 0.25 0.67\nW\n0.00 0.75 0.82\nW\n0.00 0.25 0.18\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.22 0.93 0.11\nO\n0.78 0.57 0.11", + "slices": "Mg Mg W W O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 11 o o o 0 7 o o o 0 4 o + o 1 6 o - o 1 5 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 7 o o o 2 7 - o o 2 11 - o + 2 8 - + o 2 9 o o o 2 6 o o o 2 10 o o + 3 8 - o - 3 4 - o o 3 11 - o o 3 10 o - o 3 9 o o - 3 5 o o o " + }, + { + "local_env": "P-3m1\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "H2MgO2", + "cif_symmetrized": "data_Mg(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(HO)2\n_chemical_formula_sum 'Mg1 H2 O2'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.42 1.0\n O O2 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_Mg(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(HO)2\n_chemical_formula_sum 'Mg1 H2 O2'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.58 1.0\n H H1 1 0.33 0.67 0.42 1.0\n O O2 1 0.67 0.33 0.78 1.0\n O O3 1 0.33 0.67 0.22 1.0\n", + "zmatrix": "Mg\nH 1 3.3\nH 2 2.0 1 55\nO 2 1.0 3 112 1 -144\nO 3 1.0 1 42 2 127", + "mbid": "mb-log-kvrh-02811", + "atom_sequences": "Mg H H O O", + "atom_sequences_plusplus": "Mg H H O O 3.19 3.19 4.78 90 90 120", + "crystal_text_llm": "3.2 3.2 4.8\n90 90 119\nMg\n0.00 0.00 0.00\nH\n0.67 0.33 0.58\nH\n0.33 0.67 0.42\nO\n0.67 0.33 0.78\nO\n0.33 0.67 0.22", + "slices": "Mg H H O O 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nV (1b) F[V](F)(F)(F)(F)F\nF (3c) F[V].[V]", + "composition": "F3RbV", + "cif_symmetrized": "data_RbVF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbVF3\n_chemical_formula_sum 'Rb1 V1 F3'\n_cell_volume 78.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbVF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVF3\n_chemical_formula_sum 'Rb1 V1 F3'\n_cell_volume 78.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.0 0.5 1.0\n F F4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Rb\nV 1 3.7\nF 2 2.1 1 55\nF 2 2.1 1 55 3 120\nF 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-02833", + "atom_sequences": "Rb V F F F", + "atom_sequences_plusplus": "Rb V F F F 4.27 4.27 4.27 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "Rb V F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "R-3c\nTi (2b) F[Ti](F)(F)(F)(F)F\nF (6e) F[Ti].[Ti]", + "composition": "F6Ti2", + "cif_symmetrized": "data_TiF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiF3\n_chemical_formula_sum 'Ti1 F3'\n_cell_volume 61.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 59.97\n_cell_angle_beta 59.97\n_cell_angle_gamma 59.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiF3\n_chemical_formula_sum 'Ti2 F6'\n_cell_volume 123.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.5 0.5 0.5 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.75 0.25 1.0\n F F1 1 0.75 0.25 0.25 1.0\n F F2 1 0.75 0.75 0.25 1.0\n F F3 1 0.25 0.75 0.75 1.0\n F F4 1 0.75 0.25 0.75 1.0\n F F5 1 0.25 0.25 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", + "mbid": "mb-log-kvrh-02836", + "atom_sequences": "Ti Ti F F F F F F", + "atom_sequences_plusplus": "Ti Ti F F F F F F 5.59 5.59 5.59 59 59 59", + "crystal_text_llm": "5.6 5.6 5.6\n59 59 59\nTi\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nF\n0.25 0.75 0.25\nF\n0.75 0.25 0.25\nF\n0.75 0.75 0.25\nF\n0.25 0.75 0.75\nF\n0.75 0.25 0.75\nF\n0.25 0.25 0.75", + "slices": "F F F Ti 0 3 + o o 0 3 + + o 1 3 + + o 1 3 + + + 2 3 o + o 2 3 + + o " + }, + { + "local_env": "Pnma\nAs (4c) [As]1[Fe]2[Fe][Fe@@]34[Fe]1[As][Fe]([As]23)[Fe]4\nFe (4c) [Fe]1[As][Fe]234([As]1)[As][Fe]1[As]3[Fe][As]2[Fe][As]41", + "composition": "As4Fe4", + "cif_symmetrized": "data_FeAs\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.4\n_cell_length_b 3.32\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeAs\n_chemical_formula_sum 'Fe4 As4'\n_cell_volume 107.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.25 0.8 1.0\n As As1 4 0.2 0.25 0.42 1.0\n", + "cif_p1": "data_FeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 5.4\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAs\n_chemical_formula_sum 'Fe4 As4'\n_cell_volume 107.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 1.0 0.8 1.0\n Fe Fe1 1 0.25 0.0 0.2 1.0\n Fe Fe2 1 0.75 0.5 0.7 1.0\n Fe Fe3 1 0.25 0.5 0.3 1.0\n As As4 1 0.75 0.8 0.42 1.0\n As As5 1 0.25 0.2 0.58 1.0\n As As6 1 0.75 0.3 0.08 1.0\n As As7 1 0.25 0.7 0.92 1.0\n", + "zmatrix": "Fe\nFe 1 6.7\nFe 1 2.8 2 25\nFe 2 2.8 3 41 1 0\nAs 3 2.3 4 54 1 -37\nAs 4 2.3 3 54 2 37\nAs 4 2.4 2 56 5 46\nAs 3 2.4 1 56 6 -46", + "mbid": "mb-log-kvrh-02854", + "atom_sequences": "Fe Fe Fe Fe As As As As", + "atom_sequences_plusplus": "Fe Fe Fe Fe As As As As 3.32 5.4 6.0 90 90 90", + "crystal_text_llm": "3.3 5.4 6.0\n90 90 90\nFe\n0.75 1.00 0.80\nFe\n0.25 0.00 0.20\nFe\n0.75 0.50 0.70\nFe\n0.25 0.50 0.30\nAs\n0.75 0.80 0.42\nAs\n0.25 0.20 0.58\nAs\n0.75 0.30 0.08\nAs\n0.25 0.70 0.92", + "slices": "Fe Fe Fe Fe As As As As 0 7 o o o 0 7 + o o 0 5 o + o 0 5 + + o 0 4 o o o 0 2 o o o 0 2 o + o 0 6 o + + 1 4 - - o 1 4 o - o 1 6 - o o 1 6 o o o 1 7 o - - 1 3 o - o 1 3 o o o 1 5 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 6 o o + 2 4 o o o 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 7 o o - " + }, + { + "local_env": "Cmcm\nPt (2c) [La]12[Si]3[La@]45[Si]672[Pt]283[Si]1[La@@]16[La]47([Si]52)[Si]81\nSi (2c) [La][Si]123([La])[Pt][La@]45[Pt]2[La@]5([Pt]1)[Pt]34\nSi (2c) [La][Si]1[La]2[La@@]34[Pt@]52[Si]1([La])([La])[Si]3[La]45\nLa (2c) [Si]1[Pt]2[Si][Si]3[Si][Pt]1[Si]1[La@@]43[Si]2[Pt]2[Si][Pt]1[Si][Si]4[Si]2", + "composition": "La2Pt2Si4", + "cif_symmetrized": "data_LaSi2Pt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.37\n_cell_length_b 16.94\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LaSi2Pt\n_chemical_formula_sum 'La4 Si8 Pt4'\n_cell_volume 317.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.11 0.75 1.0\n Si Si1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.46 0.75 1.0\n Pt Pt3 4 0.0 0.32 0.75 1.0\n", + "cif_p1": "data_LaSi2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.37\n_cell_length_c 8.75\n_cell_angle_alpha 104.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2Pt\n_chemical_formula_sum 'La2 Si4 Pt2'\n_cell_volume 158.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.25 0.89 0.79 1.0\n La La5 1 0.75 0.11 0.21 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n Pt Pt6 1 0.75 0.32 0.64 1.0\n Pt Pt7 1 0.25 0.68 0.36 1.0\n", + "zmatrix": "La\nLa 1 5.8\nSi 2 3.2 1 28\nSi 3 3.1 1 61 2 0\nSi 1 3.3 4 81 3 84\nSi 2 3.3 3 81 4 -84\nPt 5 2.4 3 31 4 -50\nPt 6 2.4 4 31 3 50", + "mbid": "mb-log-kvrh-02855", + "atom_sequences": "La La Si Si Si Si Pt Pt", + "atom_sequences_plusplus": "La La Si Si Si Si Pt Pt 4.29 4.37 8.75 104 90 90", + "crystal_text_llm": "4.3 4.4 8.7\n104 90 90\nLa\n0.25 0.89 0.79\nLa\n0.75 0.11 0.21\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07\nPt\n0.75 0.32 0.64\nPt\n0.25 0.68 0.36", + "slices": "La La Si Si Si Si Pt Pt 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 7 o o o 0 2 o o o 0 2 o + o 0 5 o o + 0 5 o + + 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 2 o o o 1 2 + o o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 1 6 o o o 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 4 5 o o + 4 5 + o + 4 6 o o o 5 7 o o o " + }, + { + "local_env": "P-62m\nMo (1b) [Lu]1234[Lu]567[Lu]891[Lu]12[Lu]2%10%11[Mo]%12468[Lu]41%10[Lu]35[Lu]%11%124[Lu]792\nSb (2c) [Lu]1[Lu]234[Lu][Lu]561[Sb]4[Lu]([Lu]2)([Lu]3)([Lu]5)[Lu]6\nLu (3f) [Lu]1[Sb]2[Lu][Sb]1[Lu]1342[Mo]256[Lu]783([Mo]31([Lu]427([Lu]5)[Lu]3)[Lu]8)[Lu]6\nLu (3g) [Lu]1[Sb]2[Lu]3[Lu]4[Sb]1[Lu]1562[Mo]234[Lu@@]36[Sb]5[Lu][Sb]1[Lu]23", + "composition": "Lu6MoSb2", + "cif_symmetrized": "data_Lu6Sb2Mo\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.99\n_cell_length_b 7.99\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Lu6Sb2Mo\n_chemical_formula_sum 'Lu6 Sb2 Mo1'\n_cell_volume 237.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.24 0.0 1.0\n Lu Lu1 3 0.0 0.61 0.5 1.0\n Sb Sb2 2 0.33 0.67 0.0 1.0\n Mo Mo3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Lu6Sb2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99\n_cell_length_b 7.99\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6Sb2Mo\n_chemical_formula_sum 'Lu6 Sb2 Mo1'\n_cell_volume 237.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.0 0.24 0.0 1.0\n Lu Lu7 1 0.76 0.76 0.0 1.0\n Lu Lu8 1 0.24 0.0 0.0 1.0\n Sb Sb1 1 0.67 0.33 0.0 1.0\n Sb Sb2 1 0.33 0.67 0.0 1.0\n Mo Mo0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 4.3\nLu 2 4.3 1 161\nLu 2 3.5 3 55 1 49\nLu 2 3.7 4 98 3 -94\nLu 4 3.3 2 62 1 -7\nSb 6 3.1 5 30 2 -113\nSb 5 3.1 4 30 3 -37\nMo 6 2.9 4 55 2 69", + "mbid": "mb-log-kvrh-02865", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Sb Sb Mo", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Sb Sb Mo 7.99 7.99 4.3 90 90 120", + "crystal_text_llm": "8.0 8.0 4.3\n90 90 119\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.00 0.24 0.00\nLu\n0.76 0.76 0.00\nLu\n0.24 0.00 0.00\nSb\n0.67 0.33 0.00\nSb\n0.33 0.67 0.00\nMo\n0.00 0.00 0.50", + "slices": "Lu Lu Lu Lu Lu Lu Sb Sb Mo 0 7 o - o 0 7 o - + 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 0 4 o - o 0 4 o - + 0 3 + o o 0 3 + o + 0 8 + o o 1 3 o o o 1 3 o o + 1 8 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 2 6 - o o 2 6 - o + 2 4 - o o 2 4 - o + 2 8 o + o 2 3 o o o 2 3 o o + 2 5 o + o 2 5 o + + 2 7 o o o 2 7 o o + 3 6 - o o 3 8 o o - 3 8 o o o 3 5 o o o 3 4 - - o 3 7 o o o 4 7 o o o 4 6 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 8 o o - 5 8 o o o 5 7 o - o 5 6 o o o " + }, + { + "local_env": "Pnma\nZr (4b) [O][Zr]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Zr]1O[Zr][Ca]1.[Ca]\nO (8d) [Ca][Zr]1O[Zr][Ca]1.[Ca]", + "composition": "Ca4O12Zr4", + "cif_symmetrized": "data_CaZrO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.83\n_cell_length_b 8.11\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca4 Zr4 O12'\n_cell_volume 266.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.05 0.75 0.99 1.0\n Zr Zr1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.06 0.2 1.0\n O O3 4 0.04 0.25 0.61 1.0\n", + "cif_p1": "data_CaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.83\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca4 Zr4 O12'\n_cell_volume 266.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.01 0.95 0.25 1.0\n Ca Ca13 1 0.51 0.55 0.75 1.0\n Ca Ca14 1 0.49 0.45 0.25 1.0\n Ca Ca15 1 0.99 0.05 0.75 1.0\n Zr Zr16 1 0.0 0.5 0.0 1.0\n Zr Zr17 1 0.5 0.0 0.0 1.0\n Zr Zr18 1 0.5 0.0 0.5 1.0\n Zr Zr19 1 0.0 0.5 0.5 1.0\n O O0 1 0.3 0.7 0.44 1.0\n O O1 1 0.8 0.8 0.56 1.0\n O O2 1 0.2 0.2 0.06 1.0\n O O3 1 0.7 0.3 0.94 1.0\n O O4 1 0.7 0.3 0.56 1.0\n O O5 1 0.2 0.2 0.44 1.0\n O O6 1 0.8 0.8 0.94 1.0\n O O7 1 0.3 0.7 0.06 1.0\n O O8 1 0.61 0.04 0.25 1.0\n O O9 1 0.11 0.46 0.75 1.0\n O O10 1 0.89 0.54 0.25 1.0\n O O11 1 0.39 0.96 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 5.5\nCa 1 4.0 2 48\nCa 2 4.0 3 85 1 180\nZr 1 3.3 3 55 2 -145\nZr 3 3.3 5 74 1 -179\nZr 3 3.3 4 37 2 -99\nZr 1 3.3 3 55 2 -49\nO 8 2.1 3 43 1 -56\nO 2 2.7 9 66 3 75\nO 6 2.1 5 17 3 83\nO 2 2.4 4 42 7 124\nO 7 2.1 2 34 4 -56\nO 7 2.1 8 17 3 -83\nO 2 2.7 12 72 10 -56\nO 5 2.1 3 43 1 56\nO 7 2.1 6 18 3 -70\nO 8 2.1 2 40 14 103\nO 3 2.3 10 53 13 -94\nO 2 2.5 10 69 15 75", + "mbid": "mb-log-kvrh-02871", + "atom_sequences": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O 5.64 5.83 8.11 90 90 90", + "crystal_text_llm": "5.6 5.8 8.1\n90 90 90\nCa\n0.01 0.95 0.25\nCa\n0.51 0.55 0.75\nCa\n0.49 0.45 0.25\nCa\n0.99 0.05 0.75\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nZr\n0.50 0.00 0.50\nZr\n0.00 0.50 0.50\nO\n0.30 0.70 0.44\nO\n0.80 0.80 0.56\nO\n0.20 0.20 0.06\nO\n0.70 0.30 0.94\nO\n0.70 0.30 0.56\nO\n0.20 0.20 0.44\nO\n0.80 0.80 0.94\nO\n0.30 0.70 0.06\nO\n0.61 0.04 0.25\nO\n0.11 0.46 0.75\nO\n0.89 0.54 0.25\nO\n0.39 0.96 0.75", + "slices": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O 0 14 - o - 0 18 - o o 0 9 - o o 0 16 - + o 0 15 o o o 0 8 o o o 0 10 o + o 0 13 o + o 1 17 o o o 1 8 o o o 1 15 o o + 1 19 o o o 1 12 o o o 1 11 o o o 1 9 o o o 1 14 o o o 2 10 o o o 2 13 o o o 2 15 o o o 2 8 o o o 2 11 o o - 2 16 o o o 2 12 o o o 2 18 o o o 3 9 o - o 3 14 o - o 3 12 o o o 3 11 o o o 3 19 + - o 3 13 + o o 3 10 + o + 3 17 + o o 4 11 - o - 4 14 - o - 4 18 - o o 4 17 o o - 4 10 o o o 4 15 o o o 5 19 o - - 5 15 o - o 5 10 o o o 5 14 o - - 5 11 o o - 5 16 o o o 6 8 o - o 6 19 o - o 6 13 o o o 6 9 o - o 6 16 o o o 6 12 o o o 7 12 - o o 7 18 - o o 7 9 - o o 7 13 o o o 7 17 o o o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@@]14[Mn]4%105[Mn]567[Al]6784[Mn]421[Mn]396[Mn]%10574\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [C][Mn][C]", + "composition": "CAlMn3", + "cif_symmetrized": "data_Mn3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3AlC\n_chemical_formula_sum 'Mn3 Al1 C1'\n_cell_volume 55.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3AlC\n_chemical_formula_sum 'Mn3 Al1 C1'\n_cell_volume 55.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nAl 1 2.7 2 60 3 -71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-02874", + "atom_sequences": "Mn Mn Mn Al C", + "atom_sequences_plusplus": "Mn Mn Mn Al C 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Al C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P4_2/mmc\nCo (2b) [C][Co][C]\nC (2c) [Dy]C1([Dy])[Co]2[Dy][Co]1[Dy]2\nDy (2e) [Co]C(=[Co])[Dy](C(=[Co])[Co])(C(=[Co])[Co])C(=[Co])[Co]", + "composition": "C2Co2Dy2", + "cif_symmetrized": "data_DyCoC\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural DyCoC\n_chemical_formula_sum 'Dy2 Co2 C2'\n_cell_volume 90.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.25 1.0\n Co Co1 2 0.5 0.5 0.0 1.0\n C C2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_DyCoC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoC\n_chemical_formula_sum 'Dy2 Co2 C2'\n_cell_volume 90.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.75 1.0\n Dy Dy5 1 0.0 0.0 0.25 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 3.5\nCo 2 3.1 1 124\nCo 1 3.1 2 56 3 0\nC 4 1.8 1 54 2 -61\nC 3 1.8 2 54 4 -119", + "mbid": "mb-log-kvrh-02876", + "atom_sequences": "Dy Dy Co Co C C", + "atom_sequences_plusplus": "Dy Dy Co Co C C 3.62 3.62 6.91 90 90 90", + "crystal_text_llm": "3.6 3.6 6.9\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nCo\n0.50 0.50 0.00\nCo\n0.50 0.50 0.50\nC\n0.50 0.00 0.50\nC\n0.00 0.50 0.00", + "slices": "Dy Dy Co Co C C 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - + 0 2 - o + 0 2 o - + 0 2 o o + 0 4 - o o 0 4 o o o 0 5 o - + 0 5 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 2 5 o o o 2 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nTb (4c) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Tb][Tb]1[Fe]O[Fe]1\nO (8d) [Fe]1O[Fe]2[Tb]1[Tb][Tb]2", + "composition": "Fe4O12Tb4", + "cif_symmetrized": "data_TbFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.67\n_cell_length_b 7.73\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TbFeO3\n_chemical_formula_sum 'Tb4 Fe4 O12'\n_cell_volume 234.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.07 0.25 0.98 1.0\n Fe Fe1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.56 0.19 1.0\n O O3 4 0.04 0.75 0.61 1.0\n", + "cif_p1": "data_TbFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.67\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeO3\n_chemical_formula_sum 'Tb4 Fe4 O12'\n_cell_volume 234.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb16 1 0.02 0.93 0.75 1.0\n Tb Tb17 1 0.52 0.57 0.25 1.0\n Tb Tb18 1 0.48 0.43 0.75 1.0\n Tb Tb19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.11 0.46 0.25 1.0\n O O9 1 0.61 0.04 0.75 1.0\n O O10 1 0.39 0.96 0.25 1.0\n O O11 1 0.89 0.54 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 5.1\nTb 1 3.8 2 50\nTb 2 3.8 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 84\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 6 -150\nO 6 2.0 3 45 1 56\nO 2 2.5 13 67 9 -78\nO 3 2.5 12 74 10 -58\nO 8 2.1 2 32 4 -57\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 10 -127\nO 2 2.3 11 71 14 76\nO 3 2.3 14 52 9 95", + "mbid": "mb-log-kvrh-02883", + "atom_sequences": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O 5.35 5.67 7.73 90 90 90", + "crystal_text_llm": "5.4 5.7 7.7\n90 90 90\nTb\n0.02 0.93 0.75\nTb\n0.52 0.57 0.25\nTb\n0.48 0.43 0.75\nTb\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.11 0.46 0.25\nO\n0.61 0.04 0.75\nO\n0.39 0.96 0.25\nO\n0.89 0.54 0.75", + "slices": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 18 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 19 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 19 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 18 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Fe]O[Fe]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Dy]1[Dy][Dy]2", + "composition": "Dy4Fe4O12", + "cif_symmetrized": "data_DyFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.65\n_cell_length_b 7.72\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyFeO3\n_chemical_formula_sum 'Dy4 Fe4 O12'\n_cell_volume 232.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.07 0.25 0.52 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.56 0.31 1.0\n O O3 4 0.04 0.75 0.88 1.0\n", + "cif_p1": "data_DyFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.65\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFeO3\n_chemical_formula_sum 'Dy4 Fe4 O12'\n_cell_volume 232.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.02 0.93 0.75 1.0\n Dy Dy17 1 0.52 0.57 0.25 1.0\n Dy Dy18 1 0.48 0.43 0.75 1.0\n Dy Dy19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.31 0.69 0.56 1.0\n O O1 1 0.81 0.81 0.44 1.0\n O O2 1 0.19 0.19 0.94 1.0\n O O3 1 0.69 0.31 0.06 1.0\n O O4 1 0.69 0.31 0.44 1.0\n O O5 1 0.19 0.19 0.56 1.0\n O O6 1 0.81 0.81 0.06 1.0\n O O7 1 0.31 0.69 0.94 1.0\n O O8 1 0.12 0.46 0.25 1.0\n O O9 1 0.62 0.04 0.75 1.0\n O O10 1 0.88 0.54 0.75 1.0\n O O11 1 0.38 0.96 0.25 1.0\n", + "zmatrix": "Dy\nDy 1 5.1\nDy 1 3.7 2 50\nDy 2 3.7 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 6 2.0 3 45 1 56\nO 2 2.5 9 67 3 -78\nO 3 2.5 5 88 6 86\nO 8 2.1 2 32 4 -57\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 83\nO 2 2.5 12 74 10 58\nO 3 2.3 1 41 11 -65\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 11 -64\nO 3 2.2 10 51 13 96\nO 2 2.3 10 72 15 -76", + "mbid": "mb-log-kvrh-02885", + "atom_sequences": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O 5.34 5.65 7.72 90 90 90", + "crystal_text_llm": "5.3 5.7 7.7\n90 90 90\nDy\n0.02 0.93 0.75\nDy\n0.52 0.57 0.25\nDy\n0.48 0.43 0.75\nDy\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.12 0.46 0.25\nO\n0.62 0.04 0.75\nO\n0.88 0.54 0.75\nO\n0.38 0.96 0.25", + "slices": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O 0 9 - o o 0 14 - o + 0 18 - o o 0 17 - + o 0 8 o o o 0 15 o o o 0 13 o + o 0 10 o + o 1 16 o o o 1 15 o o - 1 19 o o o 1 8 o o o 1 11 o o o 1 12 o o o 1 14 o o o 1 9 o o o 2 13 o o o 2 10 o o o 2 8 o o o 2 15 o o o 2 12 o o o 2 11 o o + 2 17 o o o 2 18 o o o 3 14 o - o 3 9 o - o 3 11 o o o 3 12 o o o 3 19 + - o 3 10 + o - 3 16 + o o 3 13 + o o 4 19 o - o 4 8 o - o 4 13 o o o 4 9 o - o 4 12 o o o 4 17 o o o 5 12 - o o 5 9 - o o 5 18 - o o 5 16 o o o 5 13 o o o 5 8 o o o 6 11 - o o 6 18 - o - 6 14 - o o 6 10 o o - 6 16 o o o 6 15 o o - 7 15 o - - 7 19 o - o 7 10 o o - 7 14 o - o 7 17 o o - 7 11 o o o " + }, + { + "local_env": "P6_3/m\nW (2c) [N][W](=[N])[N]\nN (6h) N#[W]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "N6Sr6W2", + "cif_symmetrized": "data_Sr3WN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3WN3\n_chemical_formula_sum 'Sr6 W2 N6'\n_cell_volume 297.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.1 0.35 0.75 1.0\n W W1 2 0.33 0.67 0.25 1.0\n N N2 6 0.12 0.42 0.25 1.0\n", + "cif_p1": "data_Sr3WN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WN3\n_chemical_formula_sum 'Sr6 W2 N6'\n_cell_volume 297.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.65 0.25 1.0\n Sr Sr1 1 0.75 0.1 0.25 1.0\n Sr Sr2 1 0.35 0.25 0.25 1.0\n Sr Sr3 1 0.1 0.35 0.75 1.0\n Sr Sr4 1 0.25 0.9 0.75 1.0\n Sr Sr5 1 0.65 0.75 0.75 1.0\n W W6 1 0.67 0.33 0.75 1.0\n W W7 1 0.33 0.67 0.25 1.0\n N N8 1 0.88 0.58 0.75 1.0\n N N9 1 0.7 0.12 0.75 1.0\n N N10 1 0.42 0.3 0.75 1.0\n N N11 1 0.12 0.42 0.25 1.0\n N N12 1 0.3 0.88 0.25 1.0\n N N13 1 0.58 0.7 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nSr 2 3.9 1 60\nSr 3 3.7 1 110 2 129\nSr 4 3.9 3 110 1 46\nSr 1 3.7 5 24 4 -77\nW 6 3.4 2 26 1 -146\nW 3 3.4 5 26 4 146\nN 7 1.9 1 50 6 -65\nN 7 1.9 2 50 9 -117\nN 7 1.9 3 50 4 11\nN 8 1.9 4 50 3 65\nN 8 1.9 5 50 12 117\nN 8 1.9 6 50 1 -11", + "mbid": "mb-log-kvrh-02896", + "atom_sequences": "Sr Sr Sr Sr Sr Sr W W N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr W W N N N N N N 7.98 7.98 5.38 90 90 120", + "crystal_text_llm": "8.0 8.0 5.4\n90 90 119\nSr\n0.90 0.65 0.25\nSr\n0.75 0.10 0.25\nSr\n0.35 0.25 0.25\nSr\n0.10 0.35 0.75\nSr\n0.25 0.90 0.75\nSr\n0.65 0.75 0.75\nW\n0.67 0.33 0.75\nW\n0.33 0.67 0.25\nN\n0.88 0.58 0.75\nN\n0.70 0.12 0.75\nN\n0.42 0.30 0.75\nN\n0.12 0.42 0.25\nN\n0.30 0.88 0.25\nN\n0.58 0.70 0.25", + "slices": "Sr Sr Sr Sr Sr Sr W W N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 1 12 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "P6_3mc\nH (2a) [OH]\nO (2a) [OH]\nCl (2b) [H].[H].[H].Cl[Sr][Sr][Sr].[Sr]\nSr (2b) [O][Sr][O].[O].[Cl].[Cl].[Cl].[Cl]", + "composition": "Cl2H2O2Sr2", + "cif_symmetrized": "data_SrHClO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 152.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.7 1.0\n H H1 2 0.0 0.0 0.36 1.0\n Cl Cl2 2 0.33 0.67 0.01 1.0\n O O3 2 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_SrHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 152.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.2 1.0\n Sr Sr7 1 0.33 0.67 0.7 1.0\n H H0 1 0.0 0.0 0.86 1.0\n H H1 1 0.0 0.0 0.36 1.0\n Cl Cl4 1 0.33 0.67 0.01 1.0\n Cl Cl5 1 0.67 0.33 0.51 1.0\n O O2 1 0.0 0.0 0.26 1.0\n O O3 1 0.0 0.0 0.76 1.0\n", + "zmatrix": "Sr\nSr 1 5.6\nH 2 2.9 1 109\nH 1 2.9 2 47 3 51\nCl 1 3.1 4 91 2 -106\nCl 4 2.9 2 47 1 40\nO 4 1.0 1 56 6 180\nO 3 1.0 2 56 6 -43", + "mbid": "mb-log-kvrh-02909", + "atom_sequences": "Sr Sr H H Cl Cl O O", + "atom_sequences_plusplus": "Sr Sr H H Cl Cl O O 4.18 4.18 10.08 90 90 120", + "crystal_text_llm": "4.2 4.2 10.1\n90 90 120\nSr\n0.67 0.33 0.20\nSr\n0.33 0.67 0.70\nH\n0.00 0.00 0.86\nH\n0.00 0.00 0.36\nCl\n0.33 0.67 0.01\nCl\n0.67 0.33 0.51\nO\n0.00 0.00 0.26\nO\n0.00 0.00 0.76", + "slices": "Sr Sr H H Cl Cl O O 0 6 o o o 0 6 + o o 0 6 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o - o 0 4 + o o 0 5 o o o 1 5 - o o 1 5 o o o 1 5 o + o 1 7 o + o 1 7 o o o 1 7 + + o 1 2 o + o 1 2 o o o 1 2 + + o 1 4 o o + 2 7 o o o 2 4 o - + 2 4 o o + 2 4 - - + 3 6 o o o 3 5 o o o 3 5 - o o 3 5 - - o 4 7 o + - 4 7 o o - 4 7 + + - 4 6 o + o 4 6 o o o 4 6 + + o 5 6 o o o 5 6 + o o 5 6 + + o 5 7 o o o 5 7 + o o 5 7 + + o " + }, + { + "local_env": "P4/nmm\nAs (2a) [As]1[Th]2[As][Th@]34[Th@@]51[As][Th@]2([As]35)[As]4\nTh (2c) [As][Th]([Se])([Se])([Se])([Se])[As].[As].[As].[Se]\nSe (2c) [Se]1[Th]2[Th]3[Se][Th@]41[Se][Th@]13[Th@]2([Se]4)[Se]1", + "composition": "As2Se2Th2", + "cif_symmetrized": "data_ThAsSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThAsSe\n_chemical_formula_sum 'Th2 As2 Se2'\n_cell_volume 146.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.73 1.0\n As As1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ThAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAsSe\n_chemical_formula_sum 'Th2 As2 Se2'\n_cell_volume 146.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.73 1.0\n Th Th1 1 0.25 0.25 0.27 1.0\n As As2 1 0.75 0.25 0.0 1.0\n As As3 1 0.25 0.75 0.0 1.0\n Se Se4 1 0.75 0.75 0.37 1.0\n Se Se5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Th\nTh 1 5.0\nAs 2 3.1 1 108\nAs 3 2.9 2 61 1 -100\nSe 2 3.1 1 37 3 -30\nSe 1 3.1 2 37 5 -180", + "mbid": "mb-log-kvrh-02912", + "atom_sequences": "Th Th As As Se Se", + "atom_sequences_plusplus": "Th Th As As Se Se 4.14 4.14 8.54 90 90 90", + "crystal_text_llm": "4.1 4.1 8.5\n90 90 90\nTh\n0.75 0.75 0.73\nTh\n0.25 0.25 0.27\nAs\n0.75 0.25 0.00\nAs\n0.25 0.75 0.00\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63", + "slices": "Th Th As As Se Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 o - o 2 5 + o - 2 5 o o - 3 4 o o o 3 4 - o o 3 5 o + - 3 5 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P4/nmm\nBi (2a) [Bi]1[Th]2[Bi]3[Th]4[Th]1[Bi]1[Th]2[Bi]4[Bi]31\nTe (2c) [Te]1[Th]2[Th]3[Te][Th]451[Te][Th]2[Th]3([Te]4)[Te]5\nTh (2c) [Te][Th]([Bi]1[Bi][Bi][Bi]1)([Te])([Te])([Te])[Te]", + "composition": "Bi2Te2Th2", + "cif_symmetrized": "data_ThBiTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThBiTe\n_chemical_formula_sum 'Th2 Bi2 Te2'\n_cell_volume 189.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n Bi Bi1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ThBiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBiTe\n_chemical_formula_sum 'Th2 Bi2 Te2'\n_cell_volume 189.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.72 1.0\n Th Th1 1 0.25 0.25 0.28 1.0\n Bi Bi2 1 0.75 0.25 0.0 1.0\n Bi Bi3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Th\nTh 1 5.2\nBi 2 3.4 1 108\nBi 3 3.2 2 62 1 -100\nTe 1 3.3 2 38 3 29\nTe 2 3.3 1 38 5 180", + "mbid": "mb-log-kvrh-02913", + "atom_sequences": "Th Th Bi Bi Te Te", + "atom_sequences_plusplus": "Th Th Bi Bi Te Te 4.53 4.53 9.26 90 90 90", + "crystal_text_llm": "4.5 4.5 9.3\n90 90 90\nTh\n0.75 0.75 0.72\nTh\n0.25 0.25 0.28\nBi\n0.75 0.25 0.00\nBi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", + "slices": "Th Th Bi Bi Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3\nBi (2c) [O][Bi]([O])[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nO (6f) [Na][Bi]O[Bi].[Na]", + "composition": "Bi2Na2O6", + "cif_symmetrized": "data_NaBiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 16.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NaBiO3\n_chemical_formula_sum 'Na6 Bi6 O18'\n_cell_volume 456.19\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.14 1.0\n Bi Bi1 6 0.0 0.0 0.34 1.0\n O O2 18 0.02 0.39 0.93 1.0\n", + "cif_p1": "data_NaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 6.35\n_cell_angle_alpha 53.15\n_cell_angle_beta 53.15\n_cell_angle_gamma 53.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiO3\n_chemical_formula_sum 'Na2 Bi2 O6'\n_cell_volume 152.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.14 0.14 0.14 1.0\n Na Na7 1 0.86 0.86 0.86 1.0\n Bi Bi8 1 0.34 0.34 0.34 1.0\n Bi Bi9 1 0.66 0.66 0.66 1.0\n O O0 1 0.06 0.7 0.46 1.0\n O O1 1 0.7 0.46 0.06 1.0\n O O2 1 0.46 0.06 0.7 1.0\n O O3 1 0.94 0.3 0.54 1.0\n O O4 1 0.54 0.94 0.3 1.0\n O O5 1 0.3 0.54 0.94 1.0\n", + "zmatrix": "Na\nNa 1 11.8\nBi 1 3.3 2 0\nBi 2 3.3 3 0 1 -90\nO 3 2.1 4 60 1 -123\nO 3 2.1 5 97 4 -49\nO 3 2.1 6 97 5 -98\nO 4 2.1 6 51 7 72\nO 4 2.1 8 97 6 -22\nO 4 2.1 8 97 9 98", + "mbid": "mb-log-kvrh-02922", + "atom_sequences": "Na Na Bi Bi O O O O O O", + "atom_sequences_plusplus": "Na Na Bi Bi O O O O O O 6.35 6.35 6.35 53 53 53", + "crystal_text_llm": "6.4 6.4 6.4\n53 53 53\nNa\n0.14 0.14 0.14\nNa\n0.86 0.86 0.86\nBi\n0.34 0.34 0.34\nBi\n0.66 0.66 0.66\nO\n0.06 0.70 0.46\nO\n0.70 0.46 0.06\nO\n0.46 0.06 0.70\nO\n0.94 0.30 0.54\nO\n0.54 0.94 0.30\nO\n0.30 0.54 0.94", + "slices": "Na Na Bi Bi O O O O O O 0 4 o - o 0 5 - o o 0 7 - o o 0 6 o o - 0 8 o - o 0 9 o o - 1 5 o o + 1 6 o + o 1 8 o o + 1 4 + o o 1 9 + o o 1 7 o + o 2 7 - o o 2 4 o o o 2 8 o - o 2 6 o o o 2 9 o o - 2 5 o o o 3 9 o o o 3 5 o o + 3 8 o o o 3 6 o + o 3 7 o o o 3 4 + o o " + }, + { + "local_env": "P-42_1m\nAg (2a) [Te][Ag]([Te])([Te])[Te]\nTm (2c) [Te][Tm]([Te])([Te])([Te])([Te])[Te]\nTe (4e) [Te]1[Ag]2[Tm][Ag]1[Tm]2.[Tm]", + "composition": "Ag2Te4Tm2", + "cif_symmetrized": "data_TmAgTe2\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural TmAgTe2\n_chemical_formula_sum 'Tm2 Ag2 Te4'\n_cell_volume 234.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.5 0.2 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.2 0.7 0.71 1.0\n", + "cif_p1": "data_TmAgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAgTe2\n_chemical_formula_sum 'Tm2 Ag2 Te4'\n_cell_volume 234.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8 0.0 0.5 1.0\n Tm Tm1 1 0.2 0.5 0.0 1.0\n Ag Ag2 1 0.0 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n Te Te4 1 0.29 0.2 0.7 1.0\n Te Te5 1 0.71 0.3 0.2 1.0\n Te Te6 1 0.29 0.8 0.3 1.0\n Te Te7 1 0.71 0.7 0.8 1.0\n", + "zmatrix": "Tm\nTm 1 5.7\nAg 2 3.7 1 62\nAg 2 3.7 3 86 1 60\nTe 3 2.9 1 33 4 121\nTe 1 3.0 2 21 5 -136\nTe 3 2.9 2 53 6 94\nTe 5 4.1 7 52 3 -128", + "mbid": "mb-log-kvrh-02939", + "atom_sequences": "Tm Tm Ag Ag Te Te Te Te", + "atom_sequences_plusplus": "Tm Tm Ag Ag Te Te Te Te 4.65 7.1 7.1 90 90 90", + "crystal_text_llm": "4.7 7.1 7.1\n90 90 90\nTm\n0.80 0.00 0.50\nTm\n0.20 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.00\nTe\n0.29 0.20 0.70\nTe\n0.71 0.30 0.20\nTe\n0.29 0.80 0.30\nTe\n0.71 0.70 0.80", + "slices": "Tm Tm Ag Ag Te Te Te Te 0 6 o - o 0 6 + - o 0 7 o - o 0 5 o o o 0 4 o o o 0 4 + o o 1 5 - o o 1 5 o o o 1 7 - o - 1 7 o o - 1 4 o o - 1 6 o o o 2 5 - o o 2 7 - o o 2 4 o o o 2 6 o o o 3 7 - - - 3 5 - o o 3 6 o - o 3 4 o o - " + }, + { + "local_env": "P6/mmm\nNd (1a) [Ga]1=[Ga][Ga]2[Nd@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Nd]45[Nd]673[Ga]2[Nd]234[Ga]1[Nd]62[Nd]7[Nd]53", + "composition": "Ga2Nd", + "cif_symmetrized": "data_NdGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdGa2\n_chemical_formula_sum 'Nd1 Ga2'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_NdGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdGa2\n_chemical_formula_sum 'Nd1 Ga2'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Nd\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-02954", + "atom_sequences": "Nd Ga Ga", + "atom_sequences_plusplus": "Nd Ga Ga 4.28 4.28 4.3 90 90 120", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 119\nNd\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Nd Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Np@]23O[Np]456[Se][Np@]1(O[Np]([Se]2)([Se]3)(O5)O6)[Se]4\nSe (2c) O1[Np]2O[Np@]34O[Np@]5(O[Np]1[Se][Np@@]([Se]2)([Se]4)[Se]5)[Se]3\nNp (2c) [O][Np]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", + "composition": "Np2O2Se2", + "cif_symmetrized": "data_NpSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NpSeO\n_chemical_formula_sum 'Np2 Se2 O2'\n_cell_volume 105.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 2 0.0 0.5 0.82 1.0\n Se Se1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NpSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSeO\n_chemical_formula_sum 'Np2 Se2 O2'\n_cell_volume 105.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.75 0.75 0.82 1.0\n Np Np1 1 0.25 0.25 0.18 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n O O4 1 0.75 0.25 0.0 1.0\n O O5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Np\nNp 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 2 2.3 3 73 4 -142\nO 2 2.3 5 73 3 77", + "mbid": "mb-log-kvrh-02956", + "atom_sequences": "Np Np Se Se O O", + "atom_sequences_plusplus": "Np Np Se Se O O 3.88 3.88 6.98 90 90 90", + "crystal_text_llm": "3.9 3.9 7.0\n90 90 90\nNp\n0.75 0.75 0.82\nNp\n0.25 0.25 0.18\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Np Np Se Se O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P4_2/nmc\nFe (2a) [N][Fe]([N])([N])[N]\nLi (4d) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nLi (8f) [Li]N([Li])[Li].[Li]N([Li])[Li].[Li][N].[N]\nN (8g) [Li][N]([Fe])([Li])[Li].[Li].[Li].[Li]", + "composition": "Fe2Li12N8", + "cif_symmetrized": "data_Li6FeN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6FeN4\n_chemical_formula_sum 'Li12 Fe2 N8'\n_cell_volume 205.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.22 0.22 0.5 1.0\n Li Li1 4 0.0 0.5 0.39 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.23 0.19 1.0\n", + "cif_p1": "data_Li6FeN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6FeN4\n_chemical_formula_sum 'Li12 Fe2 N8'\n_cell_volume 205.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.61 1.0\n Li Li1 1 0.0 0.5 0.89 1.0\n Li Li2 1 0.0 0.5 0.39 1.0\n Li Li3 1 0.5 0.0 0.11 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.22 0.78 0.5 1.0\n Li Li9 1 0.78 0.22 0.5 1.0\n Li Li10 1 0.72 0.28 0.0 1.0\n Li Li11 1 0.28 0.72 0.0 1.0\n Fe Fe12 1 0.5 0.5 0.5 1.0\n Fe Fe13 1 0.0 0.0 0.0 1.0\n N N14 1 0.5 0.27 0.31 1.0\n N N15 1 0.5 0.73 0.31 1.0\n N N16 1 0.0 0.77 0.19 1.0\n N N17 1 0.0 0.23 0.19 1.0\n N N18 1 0.27 0.5 0.69 1.0\n N N19 1 0.73 0.5 0.69 1.0\n N N20 1 0.77 0.0 0.81 1.0\n N N21 1 0.23 0.0 0.81 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 2 2.5 1 74\nLi 1 2.5 3 77 2 180\nLi 1 2.4 3 8 4 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 58 5 -118\nLi 4 2.4 5 55 3 0\nLi 3 2.4 2 77 5 -106\nLi 1 2.4 4 77 5 -106\nLi 4 2.4 10 55 7 26\nLi 9 2.5 7 42 8 -53\nFe 5 2.6 6 0 9 -90\nFe 8 2.6 5 75 4 86\nN 13 1.8 4 0 5 -117\nN 13 1.8 9 53 6 -40\nN 3 2.0 12 44 9 76\nN 14 1.8 3 0 8 117\nN 13 1.8 2 0 5 -117\nN 13 1.8 10 53 6 -40\nN 1 2.0 10 56 20 -96\nN 1 2.0 5 56 19 96", + "mbid": "mb-log-kvrh-02958", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N 6.48 6.48 4.9 90 90 90", + "crystal_text_llm": "6.5 6.5 4.9\n90 90 90\nLi\n0.50 0.00 0.61\nLi\n0.00 0.50 0.89\nLi\n0.00 0.50 0.39\nLi\n0.50 0.00 0.11\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.22 0.78 0.50\nLi\n0.78 0.22 0.50\nLi\n0.72 0.28 0.00\nLi\n0.28 0.72 0.00\nFe\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.27 0.31\nN\n0.50 0.73 0.31\nN\n0.00 0.77 0.19\nN\n0.00 0.23 0.19\nN\n0.27 0.50 0.69\nN\n0.73 0.50 0.69\nN\n0.77 0.00 0.81\nN\n0.23 0.00 0.81", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N 0 8 o - o 0 4 o o o 0 21 o o o 0 15 o - o 0 5 o - o 0 14 o o o 0 9 o o o 0 3 o o o 0 3 o o + 0 20 o o o 1 10 - o + 1 19 - o o 1 6 - o + 1 17 o o + 1 7 o o + 1 18 o o o 1 2 o o o 1 2 o o + 1 11 o o + 1 16 o o + 2 9 - o o 2 19 - o o 2 5 - o o 2 17 o o o 2 4 o o o 2 16 o o o 2 18 o o o 2 8 o o o 3 11 o - o 3 7 o o o 3 21 o o - 3 6 o - o 3 15 o - o 3 10 o o o 3 20 o o - 3 14 o o o 4 17 o o o 4 21 o o o 4 14 o o o 4 7 o o o 4 7 o o + 4 18 o o o 5 15 o o o 5 6 o o o 5 6 o o + 5 19 o o o 5 20 o + o 5 16 + o o 6 15 o o o 6 19 o o - 6 20 o + - 6 16 + o o 7 21 o o - 7 17 o o o 7 18 o o - 7 14 o o o 8 16 o o o 8 15 o o o 8 11 o o o 8 11 o o + 8 18 o o o 8 21 o + o 9 20 o o o 9 14 o o o 9 10 o o o 9 10 o o + 9 19 o o o 9 17 + o o 10 14 o o o 10 20 o o - 10 17 + o o 10 19 o o - 11 18 o o - 11 21 o + - 11 16 o o o 11 15 o o o 12 18 o o o 12 14 o o o 12 15 o o o 12 19 o o o 13 20 - o - 13 16 o - o 13 21 o o - 13 17 o o o " + }, + { + "local_env": "P6_3/m\nRe (2c) [N][Re](=[N])[N]\nN (6h) N#[Re]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "N6Re2Sr6", + "cif_symmetrized": "data_Sr3ReN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.83\n_cell_length_b 7.83\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3ReN3\n_chemical_formula_sum 'Sr6 Re2 N6'\n_cell_volume 288.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.1 0.36 0.75 1.0\n Re Re1 2 0.33 0.67 0.25 1.0\n N N2 6 0.11 0.42 0.25 1.0\n", + "cif_p1": "data_Sr3ReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.83\n_cell_length_b 7.83\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3ReN3\n_chemical_formula_sum 'Sr6 Re2 N6'\n_cell_volume 288.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.64 0.25 1.0\n Sr Sr1 1 0.74 0.1 0.25 1.0\n Sr Sr2 1 0.36 0.26 0.25 1.0\n Sr Sr3 1 0.1 0.36 0.75 1.0\n Sr Sr4 1 0.26 0.9 0.75 1.0\n Sr Sr5 1 0.64 0.74 0.75 1.0\n Re Re6 1 0.67 0.33 0.75 1.0\n Re Re7 1 0.33 0.67 0.25 1.0\n N N8 1 0.89 0.58 0.75 1.0\n N N9 1 0.69 0.11 0.75 1.0\n N N10 1 0.42 0.31 0.75 1.0\n N N11 1 0.11 0.42 0.25 1.0\n N N12 1 0.31 0.89 0.25 1.0\n N N13 1 0.58 0.69 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.8\nSr 2 3.8 1 60\nSr 3 3.7 1 110 2 128\nSr 4 3.8 3 109 1 46\nSr 1 3.7 5 24 4 -76\nRe 6 3.3 1 60 2 17\nRe 3 3.3 4 60 5 -17\nN 7 1.8 1 52 6 -68\nN 7 1.8 2 52 9 -118\nN 7 1.8 4 6 3 -78\nN 8 1.8 4 52 3 68\nN 8 1.8 5 52 12 118\nN 8 1.8 1 6 6 78", + "mbid": "mb-log-kvrh-02970", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N 7.83 7.83 5.43 90 90 119", + "crystal_text_llm": "7.8 7.8 5.4\n90 90 119\nSr\n0.90 0.64 0.25\nSr\n0.74 0.10 0.25\nSr\n0.36 0.26 0.25\nSr\n0.10 0.36 0.75\nSr\n0.26 0.90 0.75\nSr\n0.64 0.74 0.75\nRe\n0.67 0.33 0.75\nRe\n0.33 0.67 0.25\nN\n0.89 0.58 0.75\nN\n0.69 0.11 0.75\nN\n0.42 0.31 0.75\nN\n0.11 0.42 0.25\nN\n0.31 0.89 0.25\nN\n0.58 0.69 0.25", + "slices": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 0 7 + o o 1 12 o - o 1 7 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 7 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 6 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 4 6 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 5 6 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "Immm\nCr (1a) [Ni]1234[Cr]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[Cr]1%1245[Cr]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@@]123[Ni@@]45[Cr]671[Ni@]18[Ni]9%105[Cr@]54[Cr]4%112[Ni]2%123[Ni@]61[Cr@]1%12[Ni]35%11[Ni]7942[Cr]8%1013", + "composition": "CrNi2", + "cif_symmetrized": "data_CrNi2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.47\n_cell_length_b 3.55\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr2 Ni4'\n_cell_volume 65.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_CrNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 146.52\n_cell_angle_beta 131.14\n_cell_angle_gamma 60.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr1 Ni2'\n_cell_volume 32.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.0 1.0\n Ni Ni2 1 0.33 0.33 0.0 1.0\n", + "zmatrix": "Cr\nNi 1 4.9\nNi 2 2.5 1 0", + "mbid": "mb-log-kvrh-02977", + "atom_sequences": "Cr Ni Ni", + "atom_sequences_plusplus": "Cr Ni Ni 4.3 4.3 4.3 146 131 60", + "crystal_text_llm": "4.3 4.3 4.3\n146 131 60\nCr\n0.00 0.00 0.00\nNi\n0.67 0.67 0.00\nNi\n0.33 0.33 0.00", + "slices": "Cr Ni Ni 0 2 - - - 0 2 - o o 0 2 o - o 0 2 o o o 0 2 o o + 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o + 0 0 o + + 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + + 1 1 o + + 2 2 o + + " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Mn]345[Mn@@]67[Mn@@]84[Mn@@]49[Mn]%10%112[Mn]2%121[Mn@]5([Mn@]13[Mn@@]%10%12[Mn@]891)[Mn@]62[Mn@]74%11\nN (1b) [Mn]12[Mn]3[Mn@@]41[N@@]13[Mn@]32[Mn]4[Mn]13\nMn (3c) [N][Mn][N]", + "composition": "GaMn3N", + "cif_symmetrized": "data_Mn3GaN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3GaN\n_chemical_formula_sum 'Mn3 Ga1 N1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.99\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3GaN\n_chemical_formula_sum 'Mn3 Ga1 N1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 1.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Ga Ga3 1 0.0 1.0 1.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nGa 3 2.7 2 60 1 180\nN 3 1.9 2 45 1 55", + "mbid": "mb-log-kvrh-02986", + "atom_sequences": "Mn Mn Mn Ga N", + "atom_sequences_plusplus": "Mn Mn Mn Ga N 3.78 3.78 3.78 90 89 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 89 90\nMn\n0.50 0.50 0.00\nMn\n0.50 1.00 0.50\nMn\n0.00 0.50 0.50\nGa\n0.00 1.00 1.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Ga N 0 4 o o - 0 4 o o o 0 3 + o - 0 3 + - - 0 3 o o - 0 3 o - - 1 4 o + o 1 4 o o o 1 3 + o o 1 3 + o - 1 3 o o o 1 3 o o - 2 4 - o o 2 4 o o o 2 3 o - o 2 3 o - - 2 3 o o o 2 3 o o - " + }, + { + "local_env": "P-3m1\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "FeH2O2", + "cif_symmetrized": "data_Fe(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Fe(HO)2\n_chemical_formula_sum 'Fe1 H2 O2'\n_cell_volume 43.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.56 1.0\n O O2 2 0.33 0.67 0.77 1.0\n", + "cif_p1": "data_Fe(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(HO)2\n_chemical_formula_sum 'Fe1 H2 O2'\n_cell_volume 43.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n H H1 1 0.33 0.67 0.56 1.0\n H H2 1 0.67 0.33 0.44 1.0\n O O3 1 0.33 0.67 0.77 1.0\n O O4 1 0.67 0.33 0.23 1.0\n", + "zmatrix": "Fe\nH 1 3.2\nH 2 2.0 1 60\nO 2 1.0 3 106 1 143\nO 3 1.0 1 44 2 -123", + "mbid": "mb-log-kvrh-02988", + "atom_sequences": "Fe H H O O", + "atom_sequences_plusplus": "Fe H H O O 3.31 3.31 4.56 90 90 120", + "crystal_text_llm": "3.3 3.3 4.6\n89 90 120\nFe\n0.00 0.00 0.00\nH\n0.33 0.67 0.56\nH\n0.67 0.33 0.44\nO\n0.33 0.67 0.77\nO\n0.67 0.33 0.23", + "slices": "Fe H H O O 0 3 - - - 0 3 o o - 0 3 o - - 0 4 - o o 0 4 - - o 0 4 o o o 1 3 o o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@@]123[Tm]4567[Tm]89%101[Tm]1%11%122[Tm]2%1334[Rh@]35[Tm]45%14%15[Rh@@]68[Tm]68%14([Rh]79124)[Rh@@]%10%11[Tm]126[Rh@@]%12%13[Tm]351[Rh@@]%1582\nTm (1b) [Rh]12[Tm@]34[Rh]5[Tm@]61[Rh@]17[Tm@@]85[Rh@]53[Tm]39%101[Rh@]14[Tm@@]42[Rh@]63[Tm@@]27[Rh@]94[Tm@@]51[Rh@@]8%102", + "composition": "RhTm", + "cif_symmetrized": "data_TmRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmRh\n_chemical_formula_sum 'Tm1 Rh1'\n_cell_volume 38.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh\n_chemical_formula_sum 'Tm1 Rh1'\n_cell_volume 38.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tm\nRh 1 2.9", + "mbid": "mb-log-kvrh-02995", + "atom_sequences": "Tm Rh", + "atom_sequences_plusplus": "Tm Rh 3.38 3.38 3.38 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nTm\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Tm Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/nmm\nV (2a) [Hf]12[Hf]345[V@]67[Ge@]84[V@@]41[Hf]6[Hf]169[V]%10%112[Ge@]23[V]351[V]8%112([Ge@]46%10)[Ge@@]793\nHf (2c) [Ge@@]123[Hf@]45[Hf@]61[Hf@]12[Hf@]34[Ge@]23[V@]47[Ge@@]85[V@]54[Ge@]46[Hf]628[Ge@@]21[V@]54[V]3762\nGe (2c) [Ge]123[V]456[V]781[V]192[V]234[Hf]345[Hf]567[Hf]681[Hf]923[Hf]456", + "composition": "Ge2Hf2V2", + "cif_symmetrized": "data_HfVGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfVGe\n_chemical_formula_sum 'Hf2 V2 Ge2'\n_cell_volume 99.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.36 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_HfVGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfVGe\n_chemical_formula_sum 'Hf2 V2 Ge2'\n_cell_volume 99.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.36 1.0\n Hf Hf1 1 0.25 0.25 0.64 1.0\n V V2 1 0.75 0.25 0.0 1.0\n V V3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.75 0.75 0.75 1.0\n Ge Ge5 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nV 1 3.2 2 100\nV 3 2.6 1 66 2 95\nGe 2 2.7 1 55 3 156\nGe 3 2.6 4 60 1 62", + "mbid": "mb-log-kvrh-02997", + "atom_sequences": "Hf Hf V V Ge Ge", + "atom_sequences_plusplus": "Hf Hf V V Ge Ge 3.69 3.69 7.3 90 90 90", + "crystal_text_llm": "3.7 3.7 7.3\n90 90 90\nHf\n0.75 0.75 0.36\nHf\n0.25 0.25 0.64\nV\n0.75 0.25 0.00\nV\n0.25 0.75 0.00\nGe\n0.75 0.75 0.75\nGe\n0.25 0.25 0.25", + "slices": "Hf Hf V V Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pnma\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[KH]\nZn (4c) [ZnH4]\nH (4c) [ZnH]\nH (4c) [ZnH]\nH (8d) [ZnH]", + "composition": "H16K8Zn4", + "cif_symmetrized": "data_K2ZnH4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.8\n_cell_length_b 5.86\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural K2ZnH4\n_chemical_formula_sum 'K8 Zn4 H16'\n_cell_volume 470.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 0.81 1.0\n K K1 4 0.16 0.25 0.59 1.0\n Zn Zn2 4 0.24 0.25 0.92 1.0\n H H3 8 0.19 0.52 0.35 1.0\n H H4 4 0.02 0.25 0.91 1.0\n H H5 4 0.19 0.75 0.57 1.0\n", + "cif_p1": "data_K2ZnH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 7.8\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ZnH4\n_chemical_formula_sum 'K8 Zn4 H16'\n_cell_volume 470.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.34 0.91 1.0\n K K1 1 0.75 0.84 0.59 1.0\n K K2 1 0.25 0.66 0.09 1.0\n K K3 1 0.25 0.16 0.41 1.0\n K K4 1 0.75 0.01 0.19 1.0\n K K5 1 0.75 0.51 0.31 1.0\n K K6 1 0.25 0.99 0.81 1.0\n K K7 1 0.25 0.49 0.69 1.0\n Zn Zn8 1 0.75 0.26 0.58 1.0\n Zn Zn9 1 0.75 0.76 0.92 1.0\n Zn Zn10 1 0.25 0.74 0.42 1.0\n Zn Zn11 1 0.25 0.24 0.08 1.0\n H H12 1 0.98 0.19 0.65 1.0\n H H13 1 0.52 0.69 0.85 1.0\n H H14 1 0.48 0.81 0.35 1.0\n H H15 1 0.02 0.31 0.15 1.0\n H H16 1 0.02 0.81 0.35 1.0\n H H17 1 0.48 0.31 0.15 1.0\n H H18 1 0.52 0.19 0.65 1.0\n H H19 1 0.98 0.69 0.85 1.0\n H H20 1 0.75 0.48 0.59 1.0\n H H21 1 0.75 0.98 0.91 1.0\n H H22 1 0.25 0.52 0.41 1.0\n H H23 1 0.25 0.02 0.09 1.0\n H H24 1 0.75 0.69 0.07 1.0\n H H25 1 0.75 0.19 0.43 1.0\n H H26 1 0.25 0.31 0.93 1.0\n H H27 1 0.25 0.81 0.57 1.0\n", + "zmatrix": "K\nK 1 5.1\nK 2 6.1 1 112\nK 3 5.1 1 38 2 180\nK 4 3.9 3 81 2 -99\nK 2 3.8 3 38 5 16\nK 2 3.9 1 81 6 131\nK 4 3.8 1 38 7 -16\nZn 6 3.4 1 22 4 -50\nZn 1 3.3 2 42 7 -49\nZn 8 3.4 3 22 2 50\nZn 3 3.3 4 42 5 49\nH 9 1.7 1 67 6 118\nH 10 1.7 8 13 7 31\nH 11 1.7 6 51 2 67\nH 12 1.7 3 68 4 62\nH 11 1.7 15 109 3 -54\nH 12 1.7 16 109 6 3\nH 9 1.7 13 109 8 -54\nH 10 1.7 14 109 1 55\nH 9 1.7 13 110 19 121\nH 10 1.7 14 110 20 121\nH 11 1.7 15 110 17 121\nH 12 1.7 16 110 18 121\nH 6 2.9 3 49 15 -98\nH 9 1.7 13 108 19 -117\nH 8 2.9 1 49 19 98\nH 11 1.7 15 108 17 -117", + "mbid": "mb-log-kvrh-02998", + "atom_sequences": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H", + "atom_sequences_plusplus": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H 5.86 7.8 10.31 90 90 90", + "crystal_text_llm": "5.9 7.8 10.3\n90 90 90\nK\n0.75 0.34 0.91\nK\n0.75 0.84 0.59\nK\n0.25 0.66 0.09\nK\n0.25 0.16 0.41\nK\n0.75 0.01 0.19\nK\n0.75 0.51 0.31\nK\n0.25 0.99 0.81\nK\n0.25 0.49 0.69\nZn\n0.75 0.26 0.58\nZn\n0.75 0.76 0.92\nZn\n0.25 0.74 0.42\nZn\n0.25 0.24 0.08\nH\n0.98 0.19 0.65\nH\n0.52 0.69 0.85\nH\n0.48 0.81 0.35\nH\n0.02 0.31 0.15\nH\n0.02 0.81 0.35\nH\n0.48 0.31 0.15\nH\n0.52 0.19 0.65\nH\n0.98 0.69 0.85\nH\n0.75 0.48 0.59\nH\n0.75 0.98 0.91\nH\n0.25 0.52 0.41\nH\n0.25 0.02 0.09\nH\n0.75 0.69 0.07\nH\n0.75 0.19 0.43\nH\n0.25 0.31 0.93\nH\n0.25 0.81 0.57", + "slices": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H 0 18 o o o 0 17 o o + 0 11 o o + 0 11 + o + 0 26 o o o 0 26 + o o 0 13 o o o 0 12 o o o 0 8 o o o 0 15 + o + 0 21 o - o 0 20 o o o 0 19 o o o 0 24 o o + 0 9 o o o 1 27 o o o 1 27 + o o 1 14 o o o 1 10 o o o 1 10 + o o 1 13 o o o 1 18 o + o 1 16 + o o 1 20 o o o 1 19 o o o 1 9 o o o 1 25 o + o 1 8 o + o 1 12 o + o 1 21 o o o 2 15 o o o 2 24 - o o 2 24 o o o 2 19 - o - 2 9 - o - 2 9 o o - 2 16 o o o 2 11 o o o 2 26 o o - 2 22 o o o 2 17 o o o 2 23 o + o 2 13 o o - 2 14 o o o 2 10 o o o 3 16 o - o 3 15 o o o 3 25 - o o 3 25 o o o 3 12 - o o 3 8 - o o 3 8 o o o 3 23 o o o 3 14 o - o 3 27 o - o 3 10 o - o 3 17 o o o 3 11 o o o 3 22 o o o 3 18 o o o 4 14 o - o 4 23 o o o 4 23 + o o 4 17 o o o 4 24 o - o 4 21 o - - 4 16 + - o 4 15 + o o 4 25 o o o 5 17 o o o 5 22 o o o 5 22 + o o 5 14 o o o 5 15 + o o 5 25 o o o 5 20 o o o 5 24 o o o 5 16 + o o 6 21 - o o 6 21 o o o 6 19 - o o 6 12 - + o 6 27 o o o 6 13 o o o 6 18 o + o 6 23 o + + 6 26 o + o 7 20 - o o 7 20 o o o 7 12 - o o 7 19 - o o 7 18 o o o 7 26 o o o 7 27 o o o 7 22 o o o 7 13 o o o 8 18 o o o 8 25 o o o 8 12 o o o 8 20 o o o 9 13 o o o 9 19 o o o 9 24 o o + 9 21 o o o 10 16 o o o 10 22 o o o 10 14 o o o 10 27 o o o 11 15 o o o 11 23 o o o 11 26 o o - 11 17 o o o " + }, + { + "local_env": "P-4m2\nSb (1a) [Ga]1[Hf]2[Ga]3[Hf]4[Hf]1[Ga]1[Hf]2[Ga]4[Sb]31\nGa (1b) [Sb]1[Hf]2[Sb]3[Hf]4[Hf]1[Sb]1[Hf]2[Sb]4[Ga]31\nSb (2g) [Sb]1[Hf]2[Hf@@]34[Sb][Hf@@]51[Sb][Hf@@]14[Hf@@]2([Sb]5)[Sb]31\nHf (2g) [Sb][Hf]1([Sb])([Sb])([Sb])[Sb]2[Ga]1[Sb][Ga]2.[Sb]", + "composition": "GaHf2Sb3", + "cif_symmetrized": "data_Hf2GaSb3\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural Hf2GaSb3\n_chemical_formula_sum 'Hf2 Ga1 Sb3'\n_cell_volume 134.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.26 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.62 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2GaSb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2GaSb3\n_chemical_formula_sum 'Hf2 Ga1 Sb3'\n_cell_volume 134.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.0 0.74 1.0\n Hf Hf1 1 0.0 0.5 0.26 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.5 0.0 0.38 1.0\n Sb Sb4 1 0.0 0.5 0.62 1.0\n Sb Sb5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nGa 2 3.0 1 112\nSb 2 3.0 1 35 3 30\nSb 1 3.0 2 35 4 180\nSb 3 2.8 2 62 4 85", + "mbid": "mb-log-kvrh-03005", + "atom_sequences": "Hf Hf Ga Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Ga Sb Sb Sb 3.93 3.93 8.7 90 90 90", + "crystal_text_llm": "3.9 3.9 8.7\n90 90 90\nHf\n0.50 0.00 0.74\nHf\n0.00 0.50 0.26\nGa\n0.50 0.50 0.00\nSb\n0.50 0.00 0.38\nSb\n0.00 0.50 0.62\nSb\n0.00 0.00 0.00", + "slices": "Hf Hf Ga Sb Sb Sb 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 5 o o + 0 5 + o + 0 2 o - + 0 2 o o + 0 3 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 o o o 1 5 o o o 1 5 o + o 1 4 o o o 2 5 o o o 2 5 o + o 2 5 + o o 2 5 + + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Ag]1[Ag]2[Ag]34[Ag][Ag]5[Ag]61[Ag]1[Sc]725([Ag]6[Ag]37)[Ag]41\nAg (2e) [Ag]1[Sc]23[Ag][Sc]456[Sc]781[Ag]19%104[Ag]2[Sc]289[Ag]57[Sc]6%102[Ag]31", + "composition": "Ag2Sc", + "cif_symmetrized": "data_ScAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ScAg2\n_chemical_formula_sum 'Sc2 Ag4'\n_cell_volume 114.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_ScAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 5.15\n_cell_angle_alpha 110.35\n_cell_angle_beta 110.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg2\n_chemical_formula_sum 'Sc1 Ag2'\n_cell_volume 57.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.67 0.33 1.0\n Ag Ag2 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Sc\nAg 1 2.9\nAg 2 3.0 1 61", + "mbid": "mb-log-kvrh-03009", + "atom_sequences": "Sc Ag Ag", + "atom_sequences_plusplus": "Sc Ag Ag 3.58 3.58 5.15 110 110 90", + "crystal_text_llm": "3.6 3.6 5.1\n110 110 90\nSc\n0.00 0.00 0.00\nAg\n0.67 0.67 0.33\nAg\n0.33 0.33 0.67", + "slices": "Sc Ag Ag 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "P-3m1\nPt (1a) [S][Pt]([S])([S])([S])([S])[S]\nS (2d) [Pt][S]([Pt])[Pt]", + "composition": "PtS2", + "cif_symmetrized": "data_PtS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural PtS2\n_chemical_formula_sum 'Pt1 S2'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.2 1.0\n", + "cif_p1": "data_PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtS2\n_chemical_formula_sum 'Pt1 S2'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt2 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.8 1.0\n S S1 1 0.33 0.67 0.2 1.0\n", + "zmatrix": "Pt\nS 1 5.4\nS 1 2.4 2 51", + "mbid": "mb-log-kvrh-03010", + "atom_sequences": "Pt S S", + "atom_sequences_plusplus": "Pt S S 3.58 3.58 6.25 90 90 120", + "crystal_text_llm": "3.6 3.6 6.3\n90 90 119\nPt\n0.00 0.00 0.00\nS\n0.67 0.33 0.80\nS\n0.33 0.67 0.20", + "slices": "Pt S S 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "P6_3/mmc\nEr (2a) [In]12[Zn]3[In]4[Er]563[Zn@@]32[Er@]1([Zn]12[In]7[Er]89%102[In]1[Zn]9[In]%10[Zn]78)[Zn@@]45[In]63\nIn (2c) [Zn]12[Er@]34[Zn]567[Er@]82[Zn]29%10[Er@]%111[Zn]13([Er@]45[Zn]([Er@@]2%111)[Er@@]689)[In]7%10\nZn (2d) [In]12[Er]3[In]4[Er@]53[Zn]3674[Er]1[Er]3[In]5[Er@@]13[Er@@]2([In]61)[In]73", + "composition": "Er2In2Zn2", + "cif_symmetrized": "data_ErZnIn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ErZnIn\n_chemical_formula_sum 'Er2 Zn2 In2'\n_cell_volume 134.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_ErZnIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnIn\n_chemical_formula_sum 'Er2 Zn2 In2'\n_cell_volume 134.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.5 1.0\n Er Er1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n In In4 1 0.33 0.67 0.25 1.0\n In In5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Er\nEr 1 3.6\nZn 1 3.2 2 124\nZn 1 3.2 2 56 3 -60\nIn 4 2.7 1 65 2 72\nIn 3 2.7 1 65 4 -61", + "mbid": "mb-log-kvrh-03020", + "atom_sequences": "Er Er Zn Zn In In", + "atom_sequences_plusplus": "Er Er Zn Zn In In 4.66 4.66 7.15 90 90 120", + "crystal_text_llm": "4.7 4.7 7.1\n90 90 120\nEr\n0.00 0.00 0.50\nEr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nIn\n0.33 0.67 0.25\nIn\n0.67 0.33 0.75", + "slices": "Er Er Zn Zn In In 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P4/mmm\nRu (1a) [Er]12345[Er]6789[Ru@]%103[Er]3%11%121[Ru@@]12[Er]2%135[Er]5%149[Ru@]98[Er]87%10%11[Ru]7463[Er]3%1212[Er]5987[Ru@]%13%143\nMg (1d) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2g) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Er]1[Er][Er][Er]1\nEr (2h) [Mg]1[Er@]23[Mg][Er@@]45[Ru]6783[Ru]39%102[Er]2%111[Mg][Er@@]1([Ru]%12%1332[Er]269%11[Er]7%10%12[Ru]481%132)[Mg]5", + "composition": "Er2Mg3Ru", + "cif_symmetrized": "data_Er2Mg3Ru\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 12.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Er2Mg3Ru\n_chemical_formula_sum 'Er2 Mg3 Ru1'\n_cell_volume 140.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.5 0.5 0.13 1.0\n Mg Mg1 2 0.0 0.0 0.34 1.0\n Mg Mg2 1 0.5 0.5 0.5 1.0\n Ru Ru3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2Mg3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 12.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Mg3Ru\n_chemical_formula_sum 'Er2 Mg3 Ru1'\n_cell_volume 140.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.5 0.87 1.0\n Er Er1 1 0.5 0.5 0.13 1.0\n Mg Mg2 1 0.0 0.0 0.66 1.0\n Mg Mg3 1 0.0 0.0 0.34 1.0\n Mg Mg4 1 0.5 0.5 0.5 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Er\nEr 1 9.2\nMg 1 3.5 2 43\nMg 2 3.5 3 23 1 180\nMg 3 3.1 4 49 2 0\nRu 2 2.9 4 82 5 -180", + "mbid": "mb-log-kvrh-03023", + "atom_sequences": "Er Er Mg Mg Mg Ru", + "atom_sequences_plusplus": "Er Er Mg Mg Mg Ru 3.36 3.36 12.5 90 90 90", + "crystal_text_llm": "3.4 3.4 12.5\n90 90 90\nEr\n0.50 0.50 0.87\nEr\n0.50 0.50 0.13\nMg\n0.00 0.00 0.66\nMg\n0.00 0.00 0.34\nMg\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Er Er Mg Mg Mg Ru 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 5 o o + 0 5 o + + 0 5 + o + 0 5 + + + 0 0 + o o 0 0 o + o 0 1 o o + 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 4 - - o 2 4 - o o 2 4 o - o 2 4 o o o 2 2 + o o 2 2 o + o 3 4 - - o 3 4 - o o 3 4 o - o 3 4 o o o 3 3 + o o 3 3 o + o 4 4 + o o 4 4 o + o 5 5 + o o 5 5 o + o " + }, + { + "local_env": "I4/mmm\nPr (1a) [Pr]12[B@]34[Pr]5[B@@]62[Co@@]27[B@]81[Co@]12[B@@]29[Co@@]%101[Co@]67[B@@]5%10[Pr@@]18[B@]56[Co@]73[Co@]34[B@]41[Co@@]13[Co@@]57[B@@]1([Pr]26)[Pr]94\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34", + "composition": "B2Co2Pr", + "cif_symmetrized": "data_Pr(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr(CoB)2\n_chemical_formula_sum 'Pr2 Co4 B4'\n_cell_volume 130.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Pr(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.65\n_cell_angle_alpha 108.53\n_cell_angle_beta 108.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(CoB)2\n_chemical_formula_sum 'Pr1 Co2 B2'\n_cell_volume 65.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.33 1.0\n B B1 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Pr\nCo 1 3.1\nCo 2 2.5 1 66\nB 2 2.0 3 50 1 -83\nB 3 2.0 2 50 4 -180", + "mbid": "mb-log-kvrh-03032", + "atom_sequences": "Pr Co Co B B", + "atom_sequences_plusplus": "Pr Co Co B B 3.59 3.59 5.65 108 108 90", + "crystal_text_llm": "3.6 3.6 5.6\n108 108 89\nPr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.66 0.66 0.33\nB\n0.34 0.34 0.67", + "slices": "Pr Co Co B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Fe]O[Fe]1\nO (8d) O1[Fe]2[Pr]3[Fe]41[Pr]2[Pr]34", + "composition": "Fe4O12Pr4", + "cif_symmetrized": "data_PrFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.7\n_cell_length_b 7.9\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PrFeO3\n_chemical_formula_sum 'Pr4 Fe4 O12'\n_cell_volume 249.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.05 0.75 0.49 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n O O2 8 0.21 0.05 0.71 1.0\n O O3 4 0.03 0.25 0.09 1.0\n", + "cif_p1": "data_PrFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.7\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrFeO3\n_chemical_formula_sum 'Pr4 Fe4 O12'\n_cell_volume 249.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.01 0.95 0.75 1.0\n Pr Pr17 1 0.51 0.55 0.25 1.0\n Pr Pr18 1 0.49 0.45 0.75 1.0\n Pr Pr19 1 0.99 0.05 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.71 0.29 0.45 1.0\n O O1 1 0.21 0.21 0.55 1.0\n O O2 1 0.79 0.79 0.05 1.0\n O O3 1 0.29 0.71 0.95 1.0\n O O4 1 0.29 0.71 0.55 1.0\n O O5 1 0.79 0.79 0.45 1.0\n O O6 1 0.21 0.21 0.95 1.0\n O O7 1 0.71 0.29 0.05 1.0\n O O8 1 0.09 0.47 0.25 1.0\n O O9 1 0.59 0.03 0.75 1.0\n O O10 1 0.91 0.53 0.75 1.0\n O O11 1 0.41 0.97 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 5.3\nPr 1 3.9 2 48\nPr 2 3.9 3 85 1 180\nFe 1 3.2 3 56 2 49\nFe 3 3.2 4 37 2 98\nFe 4 3.4 2 61 6 84\nFe 2 3.5 5 69 7 59\nO 6 2.1 2 37 4 57\nO 6 2.0 5 15 3 83\nO 2 2.6 9 117 4 -53\nO 3 2.4 1 42 5 -145\nO 5 2.0 3 46 1 57\nO 2 2.6 9 70 13 67\nO 3 2.6 12 70 10 -60\nO 7 2.1 2 37 4 -57\nO 5 2.0 8 15 2 -22\nO 6 2.0 3 50 10 -124\nO 3 2.4 14 55 9 88\nO 2 2.5 11 68 14 72", + "mbid": "mb-log-kvrh-03048", + "atom_sequences": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O 5.54 5.7 7.9 90 90 90", + "crystal_text_llm": "5.5 5.7 7.9\n90 90 90\nPr\n0.01 0.95 0.75\nPr\n0.51 0.55 0.25\nPr\n0.49 0.45 0.75\nPr\n0.99 0.05 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.71 0.29 0.45\nO\n0.21 0.21 0.55\nO\n0.79 0.79 0.05\nO\n0.29 0.71 0.95\nO\n0.29 0.71 0.55\nO\n0.79 0.79 0.45\nO\n0.21 0.21 0.95\nO\n0.71 0.29 0.05\nO\n0.09 0.47 0.25\nO\n0.59 0.03 0.75\nO\n0.91 0.53 0.75\nO\n0.41 0.97 0.25", + "slices": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 19 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 8 - o o 4 13 - o o 4 18 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 19 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 19 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 18 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "I4mm\nGe (1a) [Ge]1[Ce]234[Ce]561[Rh]174[Ce]483[Ge]2[Ge@]27[Ge]5[Ce]614[Ge]82\nCe (1a) [Ge]1[Rh]2[Ge][Rh]3[Ge][Rh]4[Ge][Rh]1[Ge@@]15[Ge]6[Ge@]72[Ge]2[Ge@@]83[Ce]3917[Ge@@]15[Rh@]62[Ge@@]83[Ge@@]491\nRh (1a) [Ge][Rh]([Ge])([Ge])([Ge])[Ge]\nGe (2b) [Ce]1[Ge]2[Rh]3[Ge]1[Ge@@]14[Ge@@]53[Ge@]32[Ge]2[Ce@]13[Ge]4[Rh]52", + "composition": "CeGe3Rh", + "cif_symmetrized": "data_CeGe3Rh\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 10.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural CeGe3Rh\n_chemical_formula_sum 'Ce2 Ge6 Rh2'\n_cell_volume 196.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.58 1.0\n Ge Ge1 4 0.0 0.5 0.34 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n Rh Rh3 2 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_CeGe3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 5.92\n_cell_angle_alpha 111.97\n_cell_angle_beta 111.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeGe3Rh\n_chemical_formula_sum 'Ce1 Ge3 Rh1'\n_cell_volume 98.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.58 0.58 0.15 1.0\n Ge Ge0 1 0.84 0.34 0.68 1.0\n Ge Ge1 1 0.34 0.84 0.68 1.0\n Ge Ge2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.24 0.24 0.48 1.0\n", + "zmatrix": "Ce\nGe 1 3.5\nGe 2 3.1 1 63\nGe 1 3.2 3 75 2 82\nRh 4 2.4 3 33 2 50", + "mbid": "mb-log-kvrh-03049", + "atom_sequences": "Ce Ge Ge Ge Rh", + "atom_sequences_plusplus": "Ce Ge Ge Ge Rh 4.43 4.43 5.92 111 111 90", + "crystal_text_llm": "4.4 4.4 5.9\n111 111 90\nCe\n0.58 0.58 0.15\nGe\n0.84 0.34 0.68\nGe\n0.34 0.84 0.68\nGe\n0.00 0.00 0.00\nRh\n0.24 0.24 0.48", + "slices": "Ce Ge Ge Ge Rh 0 4 o o - 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o - - 0 2 o o - 0 2 o o o 0 2 + o o 0 1 - o - 0 1 o o - 0 1 o o o 0 1 o + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 1 4 o o o 1 4 + o o 1 3 + o + 1 3 + + + 2 4 o o o 2 4 o + o 2 3 o + + 2 3 + + + 3 4 o o o " + }, + { + "local_env": "Pnma\nMn (4a) [O][Mn]([O])([O])([O])([O])[O]\nSm (4c) [O][Sm]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sm][Sm]1[Mn]O[Mn]1\nO (8d) O1[Mn]2[Sm]3[Mn]41[Sm]2[Sm]34", + "composition": "Mn4O12Sm4", + "cif_symmetrized": "data_SmMnO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.93\n_cell_length_b 7.59\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SmMnO3\n_chemical_formula_sum 'Sm4 Mn4 O12'\n_cell_volume 243.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.08 0.75 0.48 1.0\n Mn Mn1 4 0.0 0.0 0.0 1.0\n O O2 8 0.18 0.05 0.71 1.0\n O O3 4 0.03 0.25 0.11 1.0\n", + "cif_p1": "data_SmMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.93\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmMnO3\n_chemical_formula_sum 'Sm4 Mn4 O12'\n_cell_volume 243.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm16 1 0.02 0.92 0.75 1.0\n Sm Sm17 1 0.52 0.58 0.25 1.0\n Sm Sm18 1 0.48 0.42 0.75 1.0\n Sm Sm19 1 0.98 0.08 0.25 1.0\n Mn Mn12 1 0.5 0.0 0.5 1.0\n Mn Mn13 1 0.0 0.5 0.5 1.0\n Mn Mn14 1 0.0 0.5 0.0 1.0\n Mn Mn15 1 0.5 0.0 0.0 1.0\n O O0 1 0.71 0.32 0.45 1.0\n O O1 1 0.21 0.18 0.55 1.0\n O O2 1 0.79 0.82 0.05 1.0\n O O3 1 0.29 0.68 0.95 1.0\n O O4 1 0.29 0.68 0.55 1.0\n O O5 1 0.79 0.82 0.45 1.0\n O O6 1 0.21 0.18 0.95 1.0\n O O7 1 0.71 0.32 0.05 1.0\n O O8 1 0.11 0.47 0.25 1.0\n O O9 1 0.61 0.03 0.75 1.0\n O O10 1 0.89 0.53 0.75 1.0\n O O11 1 0.39 0.97 0.25 1.0\n", + "zmatrix": "Sm\nSm 1 5.1\nSm 1 3.9 2 50\nSm 2 3.9 3 81 1 -180\nMn 3 3.1 4 38 2 104\nMn 1 3.1 3 54 2 53\nMn 2 3.4 6 67 5 110\nMn 4 3.3 5 71 2 -71\nO 5 2.2 2 33 4 57\nO 5 1.9 6 18 3 90\nO 2 2.6 9 119 7 -140\nO 3 2.4 1 40 6 -146\nO 6 1.9 3 46 1 55\nO 2 2.6 13 69 9 -78\nO 3 2.6 12 75 10 -59\nO 8 2.2 2 33 4 -57\nO 7 2.0 6 18 2 28\nO 5 2.0 3 50 10 -126\nO 3 2.3 9 68 14 -58\nO 2 2.4 11 68 14 73", + "mbid": "mb-log-kvrh-03057", + "atom_sequences": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O 5.42 5.93 7.59 90 90 90", + "crystal_text_llm": "5.4 5.9 7.6\n90 90 90\nSm\n0.02 0.92 0.75\nSm\n0.52 0.58 0.25\nSm\n0.48 0.42 0.75\nSm\n0.98 0.08 0.25\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.00\nO\n0.71 0.32 0.45\nO\n0.21 0.18 0.55\nO\n0.79 0.82 0.05\nO\n0.29 0.68 0.95\nO\n0.29 0.68 0.55\nO\n0.79 0.82 0.45\nO\n0.21 0.18 0.95\nO\n0.71 0.32 0.05\nO\n0.11 0.47 0.25\nO\n0.61 0.03 0.75\nO\n0.89 0.53 0.75\nO\n0.39 0.97 0.25", + "slices": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 19 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 19 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 18 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 18 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 19 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Fe]O[Si]1[Fe][Fe]1\nFe (4c) [O][Fe]([O])([O])([O])([O])[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (4c) [Si]O[Fe].[Fe].[Fe]\nO (8d) [Fe][Si]O[Fe].[Fe]", + "composition": "Fe8O16Si4", + "cif_symmetrized": "data_Fe2SiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.62\n_cell_length_b 6.17\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Fe2SiO4\n_chemical_formula_sum 'Fe8 Si4 O16'\n_cell_volume 320.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.22 0.25 0.51 1.0\n Si Si2 4 0.1 0.75 0.57 1.0\n O O3 8 0.17 0.54 0.71 1.0\n O O4 4 0.05 0.25 0.29 1.0\n O O5 4 0.09 0.75 0.24 1.0\n", + "cif_p1": "data_Fe2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 6.17\n_cell_length_c 10.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2SiO4\n_chemical_formula_sum 'Fe8 Si4 O16'\n_cell_volume 320.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe20 1 0.49 0.75 0.22 1.0\n Fe Fe21 1 0.99 0.25 0.28 1.0\n Fe Fe22 1 0.51 0.25 0.78 1.0\n Fe Fe23 1 0.01 0.75 0.72 1.0\n Fe Fe24 1 0.5 0.5 0.5 1.0\n Fe Fe25 1 0.0 0.5 0.0 1.0\n Fe Fe26 1 0.5 0.0 0.5 1.0\n Fe Fe27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.21 0.46 0.67 1.0\n O O1 1 0.71 0.54 0.83 1.0\n O O2 1 0.79 0.96 0.33 1.0\n O O3 1 0.29 0.04 0.17 1.0\n O O4 1 0.79 0.54 0.33 1.0\n O O5 1 0.29 0.46 0.17 1.0\n O O6 1 0.21 0.04 0.67 1.0\n O O7 1 0.71 0.96 0.83 1.0\n O O8 1 0.79 0.75 0.55 1.0\n O O9 1 0.29 0.25 0.95 1.0\n O O10 1 0.21 0.25 0.45 1.0\n O O11 1 0.71 0.75 0.05 1.0\n O O12 1 0.24 0.75 0.91 1.0\n O O13 1 0.74 0.25 0.59 1.0\n O O14 1 0.76 0.25 0.09 1.0\n O O15 1 0.26 0.75 0.41 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nFe 2 5.8 1 84\nFe 3 4.0 1 60 2 -180\nFe 1 3.3 3 0 2 20\nFe 1 3.7 5 113 2 88\nFe 5 3.1 3 63 2 45\nFe 6 3.1 1 115 7 -22\nSi 5 2.8 1 56 2 68\nSi 6 2.8 8 56 2 6\nSi 5 2.8 7 56 3 -65\nSi 4 3.3 3 54 5 -109\nO 11 1.7 4 30 5 46\nO 12 1.7 3 30 13 -122\nO 9 1.7 1 53 5 -129\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -46\nO 10 1.7 1 30 6 -46\nO 11 1.7 7 54 3 -57\nO 12 1.7 14 105 4 -96\nO 9 1.7 5 50 15 94\nO 3 2.1 14 90 13 -97\nO 11 1.7 5 50 7 -57\nO 1 2.1 18 90 15 107\nO 12 1.6 4 37 20 127\nO 5 2.2 7 44 3 48\nO 10 1.6 2 37 16 -127\nO 5 2.2 1 42 21 92", + "mbid": "mb-log-kvrh-03065", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O 4.88 6.17 10.62 90 90 90", + "crystal_text_llm": "4.9 6.2 10.6\n90 90 90\nFe\n0.49 0.75 0.22\nFe\n0.99 0.25 0.28\nFe\n0.51 0.25 0.78\nFe\n0.01 0.75 0.72\nFe\n0.50 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.50\nFe\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.21 0.46 0.67\nO\n0.71 0.54 0.83\nO\n0.79 0.96 0.33\nO\n0.29 0.04 0.17\nO\n0.79 0.54 0.33\nO\n0.29 0.46 0.17\nO\n0.21 0.04 0.67\nO\n0.71 0.96 0.83\nO\n0.79 0.75 0.55\nO\n0.29 0.25 0.95\nO\n0.21 0.25 0.45\nO\n0.71 0.75 0.05\nO\n0.24 0.75 0.91\nO\n0.74 0.25 0.59\nO\n0.76 0.25 0.09\nO\n0.26 0.75 0.41", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O 0 17 o o o 0 15 o + o 0 27 o o o 0 16 o o o 0 23 o o o 0 14 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 22 + o o 2 18 o o o 2 12 o o o 2 21 o o o 2 19 o - o 2 25 o o o 2 13 o o o 3 13 - o o 3 20 - o o 3 19 - o o 3 12 o o o 3 18 o + o 3 24 o o o 4 22 o o o 4 12 o o o 4 27 o o o 4 25 o o o 4 16 o o o 4 20 o o o 5 26 - o o 5 13 - o - 5 23 - o o 5 21 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 22 o o o 6 18 o o o 6 14 o - o 6 20 o - o 6 25 o o o 7 19 - - - 7 23 - - o 7 26 - o o 7 24 o - - 7 21 o o - 7 15 o o o 8 16 o o o 8 14 o o o 8 20 o o o 8 27 + o o 9 15 o o o 9 21 o o - 9 17 o o o 9 26 o o o 10 25 - o o 10 18 o o o 10 22 o o o 10 12 o o o 11 24 o o o 11 13 o o o 11 19 o o o 11 23 o o + " + }, + { + "local_env": "P4_2/mbc\nFe (4d) [O][Fe]([O])([O])([O])([O])[O]\nO (8g) [Sb]O[Sb].[Fe]\nO (8h) [Fe]O[Sb].[Fe]\nSb (8h) [O][Sb]([O])[O]", + "composition": "Fe4O16Sb8", + "cif_symmetrized": "data_Fe(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Fe(SbO2)2\n_chemical_formula_sum 'Fe4 Sb8 O16'\n_cell_volume 464.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.17 0.82 0.5 1.0\n O O2 8 0.1 0.64 0.0 1.0\n O O3 8 0.18 0.32 0.25 1.0\n", + "cif_p1": "data_Fe(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 8.77\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SbO2)2\n_chemical_formula_sum 'Fe4 Sb8 O16'\n_cell_volume 464.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.5 1.0\n Fe Fe1 1 0.25 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.5 0.0 1.0\n Fe Fe3 1 0.25 0.0 0.5 1.0\n Sb Sb4 1 0.5 0.33 0.32 1.0\n Sb Sb5 1 0.0 0.32 0.67 1.0\n Sb Sb6 1 0.5 0.17 0.82 1.0\n Sb Sb7 1 0.0 0.82 0.83 1.0\n Sb Sb8 1 0.5 0.67 0.68 1.0\n Sb Sb9 1 0.0 0.68 0.33 1.0\n Sb Sb10 1 0.5 0.83 0.18 1.0\n Sb Sb11 1 0.0 0.18 0.17 1.0\n O O12 1 0.75 0.32 0.82 1.0\n O O13 1 0.25 0.82 0.68 1.0\n O O14 1 0.75 0.18 0.32 1.0\n O O15 1 0.25 0.32 0.82 1.0\n O O16 1 0.75 0.82 0.68 1.0\n O O17 1 0.25 0.18 0.32 1.0\n O O18 1 0.25 0.68 0.18 1.0\n O O19 1 0.75 0.68 0.18 1.0\n O O20 1 0.5 0.86 0.4 1.0\n O O21 1 0.0 0.4 0.14 1.0\n O O22 1 0.5 0.64 0.9 1.0\n O O23 1 0.0 0.9 0.36 1.0\n O O24 1 0.5 0.14 0.6 1.0\n O O25 1 0.0 0.6 0.86 1.0\n O O26 1 0.5 0.36 0.1 1.0\n O O27 1 0.0 0.1 0.64 1.0\n", + "zmatrix": "Fe\nFe 1 6.9\nFe 2 3.0 1 64\nFe 1 3.0 2 64 3 180\nSb 2 3.5 3 65 1 18\nSb 4 3.5 5 73 1 129\nSb 1 3.5 4 65 6 35\nSb 6 4.6 7 104 5 -98\nSb 8 3.6 5 31 6 128\nSb 2 3.6 6 42 5 -128\nSb 10 3.6 2 60 3 36\nSb 2 3.5 5 61 4 0\nO 7 2.0 9 50 1 78\nO 8 2.0 9 28 10 -57\nO 5 2.0 1 33 4 -144\nO 7 2.0 6 28 13 60\nO 9 2.0 14 96 13 -134\nO 5 2.0 12 28 4 0\nO 10 2.0 11 28 2 0\nO 11 2.0 3 33 19 125\nO 11 2.0 14 21 17 -24\nO 12 2.0 2 32 19 41\nO 9 2.0 14 94 17 95\nO 10 2.0 19 94 21 52\nO 7 2.0 1 32 4 -41\nO 8 2.0 16 21 14 160\nO 5 2.0 2 32 3 -41\nO 6 2.0 4 32 16 -102", + "mbid": "mb-log-kvrh-03067", + "atom_sequences": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 6.05 8.77 8.77 90 90 90", + "crystal_text_llm": "6.0 8.8 8.8\n90 90 90\nFe\n0.75 0.00 0.50\nFe\n0.25 0.50 0.00\nFe\n0.75 0.50 0.00\nFe\n0.25 0.00 0.50\nSb\n0.50 0.33 0.32\nSb\n0.00 0.32 0.67\nSb\n0.50 0.17 0.82\nSb\n0.00 0.82 0.83\nSb\n0.50 0.67 0.68\nSb\n0.00 0.68 0.33\nSb\n0.50 0.83 0.18\nSb\n0.00 0.18 0.17\nO\n0.75 0.32 0.82\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32\nO\n0.25 0.32 0.82\nO\n0.75 0.82 0.68\nO\n0.25 0.18 0.32\nO\n0.25 0.68 0.18\nO\n0.75 0.68 0.18\nO\n0.50 0.86 0.40\nO\n0.00 0.40 0.14\nO\n0.50 0.64 0.90\nO\n0.00 0.90 0.36\nO\n0.50 0.14 0.60\nO\n0.00 0.60 0.86\nO\n0.50 0.36 0.10\nO\n0.00 0.10 0.64", + "slices": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 20 o - o 0 24 o o o 0 23 + - o 0 16 o - o 0 14 o o o 0 27 + o o 1 21 o o o 1 25 o o - 1 15 o o - 1 26 o o o 1 22 o o - 1 18 o o o 2 26 o o o 2 22 o o - 2 12 o o - 2 21 + o o 2 25 + o - 2 19 o o o 3 23 o - o 3 27 o o o 3 20 o - o 3 13 o - o 3 17 o o o 3 24 o o o 4 17 o o o 4 14 o o o 4 26 o o o 5 12 - o o 5 27 o o o 5 15 o o o 6 15 o o o 6 24 o o o 6 12 o o o 7 16 - o o 7 13 o o o 7 25 o o o 8 13 o o o 8 22 o o o 8 16 o o o 9 19 - o o 9 18 o o o 9 23 o o o 10 18 o o o 10 19 o o o 10 20 o o o 11 14 - o o 11 21 o o o 11 17 o o o " + }, + { + "local_env": "P2/c\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nW (2f) [O][W]([O])([O])([O])([O])[O]\nO (4g) [Ni]O[W].O=[W]\nO (4g) [Ni]O[W].[Ni]", + "composition": "Ni2O8W2", + "cif_symmetrized": "data_NiWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.67\n_cell_length_b 5.73\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural NiWO4\n_chemical_formula_sum 'Ni2 W2 O8'\n_cell_volume 134.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.34 0.75 1.0\n W W1 2 0.5 0.17 0.25 1.0\n O O2 4 0.24 0.38 0.1 1.0\n O O3 4 0.28 0.11 0.57 1.0\n", + "cif_p1": "data_NiWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 5.02\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiWO4\n_chemical_formula_sum 'Ni2 W2 O8'\n_cell_volume 134.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni8 1 0.5 0.25 0.66 1.0\n Ni Ni9 1 0.5 0.75 0.34 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 1.0 0.75 0.83 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.78 0.57 0.11 1.0\n O O7 1 0.22 0.93 0.11 1.0\n", + "zmatrix": "Ni\nNi 1 3.1\nW 2 3.5 1 66\nW 1 3.5 2 66 3 -180\nO 1 2.1 2 82 3 79\nO 3 1.8 2 27 1 11\nO 2 2.1 6 87 1 -81\nO 4 1.8 1 27 2 -11\nO 1 2.1 5 90 8 -95\nO 1 2.1 7 54 6 -118\nO 2 2.1 5 54 8 118\nO 2 2.1 7 90 6 95", + "mbid": "mb-log-kvrh-03077", + "atom_sequences": "Ni Ni W W O O O O O O O O", + "atom_sequences_plusplus": "Ni Ni W W O O O O O O O O 4.67 5.02 5.73 90 90 90", + "crystal_text_llm": "4.7 5.0 5.7\n89 89 90\nNi\n0.50 0.25 0.66\nNi\n0.50 0.75 0.34\nW\n0.00 0.25 0.17\nW\n1.00 0.75 0.83\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.78 0.57 0.11\nO\n0.22 0.93 0.11", + "slices": "Ni Ni W W O O O O O O O O 0 6 o - o 0 5 o o o 0 9 o o o 0 4 o o o 0 8 o o o 0 7 o o o 1 5 o o o 1 11 o o o 1 6 o o o 1 10 o o o 1 7 o o o 1 4 o + o 2 8 - o - 2 4 - o o 2 10 - o o 2 11 o - o 2 9 o o - 2 5 o o o 3 7 o o o 3 10 o o + 3 8 o + o 3 9 + o o 3 6 + o o 3 11 + o + " + }, + { + "local_env": "P-62m\nSi (1b) [Cu]1234[Cu]567[Cu]891[Sc]12[Cu]2%10%11[Si]%12468[Cu]41%10[Sc]35[Cu]%11%124[Sc]792\nSi (2c) [Sc@]123[Sc@@]45[Cu]671[Sc@@]18[Cu]9%103[Sc]324[Cu]245[Si]5693[Sc]712[Sc]8%1045\nCu (3f) [Si]1234[Sc@]56[Sc@@]73[Cu]389%10[Sc@@]%112[Sc@]21[Si]1%125[Cu]5%1343[Si]38%11[Sc@]2%12[Cu]2%10%133[Sc@]61[Si]7952\nSc (3g) [Cu@@]123[Cu@@]45[Si]673[Cu@]38[Sc]9%101[Si]1%112[Sc]2%129[Si]93%10[Sc]3%106%11[Si]6%115[Sc]5%134[Cu@@]78[Si]43%13[Sc]%115([Cu@]126)[Cu]%129%104", + "composition": "Cu3Sc3Si3", + "cif_symmetrized": "data_ScCuSi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ScCuSi\n_chemical_formula_sum 'Sc3 Cu3 Si3'\n_cell_volume 140.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.57 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Si Si2 2 0.33 0.67 0.0 1.0\n Si Si3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ScCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuSi\n_chemical_formula_sum 'Sc3 Cu3 Si3'\n_cell_volume 140.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc3 1 0.43 0.43 0.5 1.0\n Sc Sc4 1 0.57 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.57 0.5 1.0\n Cu Cu6 1 0.0 0.24 0.0 1.0\n Cu Cu7 1 0.24 0.0 0.0 1.0\n Cu Cu8 1 0.76 0.76 0.0 1.0\n Si Si0 1 0.67 0.33 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 147\nCu 3 2.9 1 60 2 -52\nCu 4 2.7 2 26 1 155\nCu 1 2.9 4 92 5 91\nSi 6 2.5 5 30 1 108\nSi 6 2.5 4 30 1 -108\nSi 4 2.5 5 58 1 -67", + "mbid": "mb-log-kvrh-03089", + "atom_sequences": "Sc Sc Sc Cu Cu Cu Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Cu Cu Cu Si Si Si 6.41 6.41 3.95 90 90 120", + "crystal_text_llm": "6.4 6.4 3.9\n90 90 119\nSc\n0.43 0.43 0.50\nSc\n0.57 0.00 0.50\nSc\n0.00 0.57 0.50\nCu\n0.00 0.24 0.00\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nSi\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Cu Cu Cu Si Si Si 0 3 o o o 0 3 o o + 0 8 o o o 0 7 o o o 0 7 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 o o + 0 4 o o o 0 4 o o + 0 5 o o o 0 5 o o + 1 7 o - o 1 7 o - + 1 2 o - o 1 2 + o o 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 8 + o o 2 6 - o o 2 6 - o + 2 5 - o o 2 5 - o + 2 8 o + o 2 3 o o o 2 3 o o + 2 4 o + o 2 4 o + + 2 7 o o o 2 7 o o + 3 6 - o o 3 8 o o - 3 8 o o o 3 4 o o o 3 5 - - o 3 7 o o o 4 5 - - o 4 8 o o - 4 8 o o o 4 7 o - o 4 6 o o o 5 7 o o o 5 6 o o o 5 8 + + - 5 8 + + o " + }, + { + "local_env": "P6_3/mcm\nSn (2b) [Hf]12[Sn]3[Hf@]45[Hf@@]62[Sn]2[Hf@@]71[Hf@]3([Sn@]467)[Hf]52\nHf (4d) [Hf]12345[Sn@]67[Hf]89%10[Sn@]%111[Hf]16%10[Sn@@]62[Hf]2%10%11[Hf]%1159[Hf]59%12[Sn@@]38[Hf]375[Hf]541[Hf]62([Sn@@]935)[Sn@]%10%11%12\nSn (6g) [Hf]1234[Hf@@]56[Hf@@]71[Hf@@]12[Hf]284[Sn@@]43[Hf]352[Hf@]26[Hf]714[Hf@]832\nHf (6g) [Sn]1[Sn][Hf]2341[Sn]1[Hf]5[Hf@@]61[Sn]2[Hf@]12[Sn]3[Hf@@]2([Sn@@]461)[Sn]5", + "composition": "Hf10Sn8", + "cif_symmetrized": "data_Hf5Sn4\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Hf5Sn4\n_chemical_formula_sum 'Hf10 Sn8'\n_cell_volume 394.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.0 0.28 0.25 1.0\n Hf Hf1 4 0.33 0.67 0.0 1.0\n Sn Sn2 6 0.0 0.39 0.75 1.0\n Sn Sn3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf5Sn4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5Sn4\n_chemical_formula_sum 'Hf10 Sn8'\n_cell_volume 394.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.0 1.0\n Hf Hf9 1 0.67 0.33 0.5 1.0\n Hf Hf10 1 0.67 0.33 0.0 1.0\n Hf Hf11 1 0.33 0.67 0.5 1.0\n Hf Hf12 1 0.28 0.0 0.25 1.0\n Hf Hf13 1 0.28 0.28 0.75 1.0\n Hf Hf14 1 0.0 0.72 0.75 1.0\n Hf Hf15 1 0.0 0.28 0.25 1.0\n Hf Hf16 1 0.72 0.72 0.25 1.0\n Hf Hf17 1 0.72 0.0 0.75 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.0 0.0 0.5 1.0\n Sn Sn2 1 0.61 0.0 0.25 1.0\n Sn Sn3 1 0.61 0.61 0.75 1.0\n Sn Sn4 1 0.0 0.39 0.75 1.0\n Sn Sn5 1 0.0 0.61 0.25 1.0\n Sn Sn6 1 0.39 0.39 0.25 1.0\n Sn Sn7 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.9\nHf 2 3.0 1 60\nHf 1 3.0 2 60 3 180\nHf 3 3.5 2 65 1 -83\nHf 2 3.5 4 44 5 -63\nHf 4 3.5 1 115 6 -120\nHf 1 3.5 4 65 6 46\nHf 1 3.5 4 65 2 -37\nHf 2 3.5 5 87 3 -119\nSn 5 2.9 8 42 3 -105\nSn 5 2.9 8 42 6 63\nSn 5 2.9 10 38 2 90\nSn 6 2.9 9 38 4 -90\nSn 7 2.9 6 23 8 63\nSn 8 2.9 7 38 1 -47\nSn 9 2.9 8 23 5 0\nSn 10 2.9 6 23 5 -63", + "mbid": "mb-log-kvrh-03092", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn 8.77 8.77 5.91 90 90 120", + "crystal_text_llm": "8.8 8.8 5.9\n90 90 119\nHf\n0.33 0.67 0.00\nHf\n0.67 0.33 0.50\nHf\n0.67 0.33 0.00\nHf\n0.33 0.67 0.50\nHf\n0.28 0.00 0.25\nHf\n0.28 0.28 0.75\nHf\n0.00 0.72 0.75\nHf\n0.00 0.28 0.25\nHf\n0.72 0.72 0.25\nHf\n0.72 0.00 0.75\nSn\n0.00 0.00 0.00\nSn\n0.00 0.00 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn 0 14 o o - 0 15 o o o 0 7 o o o 0 17 o + - 0 6 o o - 0 4 o + o 0 13 o o - 0 5 o o - 0 16 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 12 o + o 0 8 o o o 1 4 o o o 1 17 o o o 1 5 o o o 1 16 o o o 1 8 o o o 1 13 o o o 1 12 o o o 1 7 + o o 1 9 o o o 1 15 + o o 1 2 o o o 1 2 o o + 1 14 + o o 1 6 + o o 2 17 o o - 2 5 o o - 2 4 o o o 2 13 o o - 2 16 o o o 2 8 o o o 2 9 o o - 2 12 o o o 2 7 + o o 2 14 + o - 2 6 + o - 2 15 + o o 3 15 o o o 3 7 o o o 3 14 o o o 3 4 o + o 3 17 o + o 3 6 o o o 3 16 o o o 3 13 o o o 3 5 o o o 3 12 o + o 3 8 o o o 3 9 o + o 4 15 o - o 4 10 o o o 4 16 o o o 4 11 o o o 4 17 o o - 4 17 o o o 4 12 o o o 5 11 o o o 5 10 o o + 5 14 o o o 5 17 o o o 5 16 o o o 5 16 o o + 5 13 o o o 6 13 - o o 6 11 o + o 6 10 o + + 6 15 o o o 6 15 o o + 6 14 o o o 6 17 o + o 7 12 - o o 7 14 o o - 7 14 o o o 7 15 o o o 7 10 o o o 7 11 o o o 7 16 o o o 8 13 o o - 8 13 o o o 8 16 o o o 8 12 o + o 8 15 + o o 8 10 + + o 8 11 + + o 9 12 o o o 9 12 o o + 9 17 o o o 9 13 o - o 9 11 + o o 9 10 + o + 9 14 + o o 10 11 o o - 10 11 o o o 12 17 o o - 12 17 o o o 13 16 o o o 13 16 o o + 14 15 o o o 14 15 o o + " + }, + { + "local_env": "P6_3/mmc\nV (2d) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@@]34[Rh@]27[Rh@]36[Rh@]48[Rh@]9%12[Rh]154[Rh]%10%1123\nRh (6h) [Rh]12345[Rh]678[Rh]9%103[V]356[Rh@]56[V]%11%124[Rh]4%131[Rh]12%11[V@@]95[Rh@]%101[Rh@]8%13[V@]74[Rh@]36%12", + "composition": "Rh6V2", + "cif_symmetrized": "data_VRh3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V2 Rh6'\n_cell_volume 110.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.33 0.67 0.75 1.0\n Rh Rh1 6 0.17 0.34 0.25 1.0\n", + "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V2 Rh6'\n_cell_volume 110.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.33 0.67 0.75 1.0\n V V1 1 0.67 0.33 0.25 1.0\n Rh Rh2 1 0.17 0.34 0.25 1.0\n Rh Rh3 1 0.66 0.83 0.25 1.0\n Rh Rh4 1 0.17 0.83 0.25 1.0\n Rh Rh5 1 0.83 0.66 0.75 1.0\n Rh Rh6 1 0.34 0.17 0.75 1.0\n Rh Rh7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "V\nV 1 3.8\nRh 1 2.7 2 45\nRh 1 2.7 3 61 2 55\nRh 1 2.7 4 61 3 -71\nRh 2 2.7 4 60 1 -56\nRh 2 2.7 3 60 6 56\nRh 2 2.7 7 61 6 71", + "mbid": "mb-log-kvrh-03094", + "atom_sequences": "V V Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "V V Rh Rh Rh Rh Rh Rh 5.43 5.43 4.33 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nV\n0.33 0.67 0.75\nV\n0.67 0.33 0.25\nRh\n0.17 0.34 0.25\nRh\n0.66 0.83 0.25\nRh\n0.17 0.83 0.25\nRh\n0.83 0.66 0.75\nRh\n0.34 0.17 0.75\nRh\n0.83 0.17 0.75", + "slices": "V V Rh Rh Rh Rh Rh Rh 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P-62m\nPb (1b) [Ag@@]123[Er@]45[Ag]673[Ag]382[Er@]21[Ag@@]14[Ag]495[Ag]21([Er]634)[Pb]789\nPb (2c) [Er@@]123[Er@@]45[Er@]61[Ag]172[Er@]28[Ag]956[Pb@]51[Ag]134[Er]725[Er@@]891\nAg (3f) [Er]1[Er@@]23[Er]4[Pb@]56[Ag]7891[Er]1[Pb@]%102[Ag]2%1158[Pb@@]53[Er@@]1%10[Er@@]15[Pb@@]72[Ag]469%111\nEr (3g) [Er]12[Pb@@]34[Ag@@]56[Er]7[Er]894[Pb@]41[Ag]128[Pb@]28[Er]%10%111[Ag@]39[Pb@@]1%10[Ag@@]36[Pb@]65[Ag@@]74[Ag@@]26[Er]8%1113", + "composition": "Ag3Er3Pb3", + "cif_symmetrized": "data_ErAgPb\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ErAgPb\n_chemical_formula_sum 'Er3 Ag3 Pb3'\n_cell_volume 222.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.57 0.5 1.0\n Ag Ag1 3 0.0 0.25 0.0 1.0\n Pb Pb2 2 0.33 0.67 0.0 1.0\n Pb Pb3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ErAgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgPb\n_chemical_formula_sum 'Er3 Ag3 Pb3'\n_cell_volume 222.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er3 1 0.57 0.0 0.5 1.0\n Er Er4 1 0.43 0.43 0.5 1.0\n Er Er5 1 0.0 0.57 0.5 1.0\n Ag Ag0 1 0.75 0.75 0.0 1.0\n Ag Ag1 1 0.0 0.25 0.0 1.0\n Ag Ag2 1 0.25 0.0 0.0 1.0\n Pb Pb6 1 0.0 0.0 0.5 1.0\n Pb Pb7 1 0.33 0.67 0.0 1.0\n Pb Pb8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Er\nEr 1 3.9\nEr 2 3.9 1 147\nAg 2 3.3 1 102 3 -136\nAg 3 3.3 2 60 4 83\nAg 5 3.2 1 26 2 155\nPb 5 2.9 6 57 2 -68\nPb 4 2.9 5 30 2 -109\nPb 4 2.9 6 30 2 109", + "mbid": "mb-log-kvrh-03102", + "atom_sequences": "Er Er Er Ag Ag Ag Pb Pb Pb", + "atom_sequences_plusplus": "Er Er Er Ag Ag Ag Pb Pb Pb 7.51 7.51 4.56 90 90 120", + "crystal_text_llm": "7.5 7.5 4.6\n90 90 119\nEr\n0.57 0.00 0.50\nEr\n0.43 0.43 0.50\nEr\n0.00 0.57 0.50\nAg\n0.75 0.75 0.00\nAg\n0.00 0.25 0.00\nAg\n0.25 0.00 0.00\nPb\n0.00 0.00 0.50\nPb\n0.33 0.67 0.00\nPb\n0.67 0.33 0.00", + "slices": "Er Er Er Ag Ag Ag Pb Pb Pb 0 7 o - o 0 7 o - + 0 2 o - o 0 2 + o o 0 5 o o o 0 5 o o + 0 8 o o o 0 8 o o + 0 1 o o o 0 1 o - o 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 6 + o o 1 4 o o o 1 4 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 2 o o o 1 2 + o o 1 5 o o o 1 5 o o + 1 8 o o o 1 8 o o + 1 3 o o o 1 3 o o + 2 8 - o o 2 8 - o + 2 3 - o o 2 3 - o + 2 6 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 7 o o o 2 7 o o + 3 7 o o o 3 8 o o o 3 6 + + - 3 6 + + o 3 5 + + o 3 4 + + o 4 8 - o o 4 6 o o - 4 6 o o o 4 5 o o o 4 7 o o o 5 6 o o - 5 6 o o o 5 7 o - o 5 8 o o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMn (2f) [O][Mn]([O])([O])([O])([O])[O]\nO (4g) [Mn]O[W].[Mn]\nO (4g) [W]1O[W]O1.[Mn]", + "composition": "Mn2O8W2", + "cif_symmetrized": "data_MnWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.88\n_cell_length_b 5.85\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MnWO4\n_chemical_formula_sum 'Mn2 W2 O8'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.5 0.33 0.25 1.0\n W W1 2 0.0 0.17 0.75 1.0\n O O2 4 0.21 0.1 0.44 1.0\n O O3 4 0.25 0.37 0.89 1.0\n", + "cif_p1": "data_MnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnWO4\n_chemical_formula_sum 'Mn2 W2 O8'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.5 0.75 0.33 1.0\n Mn Mn9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.83 1.0\n W W11 1 0.0 0.25 0.17 1.0\n O O0 1 0.75 0.11 0.37 1.0\n O O1 1 0.25 0.39 0.37 1.0\n O O2 1 0.25 0.89 0.63 1.0\n O O3 1 0.75 0.61 0.63 1.0\n O O4 1 0.79 0.06 0.9 1.0\n O O5 1 0.21 0.44 0.9 1.0\n O O6 1 0.21 0.94 0.1 1.0\n O O7 1 0.79 0.56 0.1 1.0\n", + "zmatrix": "Mn\nMn 1 3.3\nW 2 3.7 1 66\nW 1 3.6 2 67 3 -87\nO 2 2.3 1 77 4 80\nO 4 1.8 1 29 2 10\nO 3 1.8 1 24 6 -173\nO 2 2.2 1 44 7 -86\nO 2 2.2 5 88 8 -96\nO 3 2.0 2 28 7 -150\nO 1 2.2 7 88 6 96\nO 1 2.2 5 52 8 117", + "mbid": "mb-log-kvrh-03103", + "atom_sequences": "Mn Mn W W O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn W W O O O O O O O O 4.88 5.12 5.85 90 90 91", + "crystal_text_llm": "4.9 5.1 5.9\n90 90 91\nMn\n0.50 0.75 0.33\nMn\n0.50 0.25 0.67\nW\n0.00 0.75 0.83\nW\n0.00 0.25 0.17\nO\n0.75 0.11 0.37\nO\n0.25 0.39 0.37\nO\n0.25 0.89 0.63\nO\n0.75 0.61 0.63\nO\n0.79 0.06 0.90\nO\n0.21 0.44 0.90\nO\n0.21 0.94 0.10\nO\n0.79 0.56 0.10", + "slices": "Mn Mn W W O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 11 o o o 0 7 o o o 0 4 o + o 1 6 o - o 1 5 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 7 o o o 2 7 - o o 2 11 - o + 2 8 - + o 2 9 o o o 2 6 o o o 2 10 o o + 3 8 - o - 3 4 - o o 3 11 - o o 3 10 o - o 3 9 o o - 3 5 o o o " + }, + { + "local_env": "I4/m\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Mg]O[W]\nO (4h) [Sr][W]1O[Mg][Sr]1", + "composition": "MgO6Sr2W", + "cif_symmetrized": "data_Sr2MgWO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 8.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr4 Mg2 W2 O12'\n_cell_volume 258.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n W W2 2 0.0 0.0 0.5 1.0\n O O3 8 0.2 0.72 0.5 1.0\n O O4 4 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 5.68\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Mg Mg6 1 0.0 0.0 0.0 1.0\n W W9 1 0.5 0.5 0.0 1.0\n O O0 1 0.74 0.74 0.48 1.0\n O O1 1 0.26 0.26 0.52 1.0\n O O2 1 0.78 0.7 0.0 1.0\n O O3 1 0.3 0.78 0.0 1.0\n O O4 1 0.22 0.3 0.0 1.0\n O O5 1 0.7 0.22 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nMg 2 3.5 1 55\nW 2 3.5 1 55 3 89\nO 4 2.0 2 54 1 60\nO 3 2.1 1 54 2 60\nO 4 2.0 5 90 2 -126\nO 4 2.0 7 90 5 90\nO 4 2.0 3 9 1 -45\nO 4 2.0 2 49 7 62", + "mbid": "mb-log-kvrh-03106", + "atom_sequences": "Sr Sr Mg W O O O O O O", + "atom_sequences_plusplus": "Sr Sr Mg W O O O O O O 5.65 5.65 5.68 119 119 90", + "crystal_text_llm": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nMg\n0.00 0.00 0.00\nW\n0.50 0.50 0.00\nO\n0.74 0.74 0.48\nO\n0.26 0.26 0.52\nO\n0.78 0.70 0.00\nO\n0.30 0.78 0.00\nO\n0.22 0.30 0.00\nO\n0.70 0.22 0.00", + "slices": "Sr Sr Mg W O O O O O O 0 6 - o o 0 6 o o + 0 9 - o o 0 9 o + + 0 4 - o o 0 4 o o o 0 5 o + o 0 5 o o o 0 8 o + + 0 8 o o o 0 7 o o o 0 7 o o + 1 9 o o o 1 9 o o + 1 7 o - o 1 7 + o + 1 8 o o o 1 8 + o + 1 4 o o o 1 4 o - o 1 6 o o + 1 6 o - o 1 5 o o o 1 5 + o o 2 4 - - - 2 6 - - o 2 9 - o o 2 7 o - o 2 8 o o o 2 5 o o o 3 5 o o - 3 8 o o o 3 7 o o o 3 9 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Zn]234[Zn@]56[Zn@@]74[Zn@@]48[Zn@@]93[Zn@@]32[Zn@@]26[Zn@@]65[Zn@@]5%10[Zn]%11%121[Zn@@]15[Zn@]78[Zn@]51[Zn@@]%11([Zn@]1%12[Zn@]32[Zn@@]6%101)[Zn@@]495\nZn (2c) [Ca]1[Zn@]23[Ca][Zn@@]45[Ca][Zn@@]61[Zn@]17[Zn@]83[Zn]391([Zn@]12[Zn@]63[Zn@]491)[Zn@]578\nZn (3g) [Ca]1[Zn]234[Ca][Zn]561[Zn]1784[Zn]43[Zn]2[Zn]274[Ca][Zn]38([Zn]5[Zn]613)[Ca]2", + "composition": "CaZn5", + "cif_symmetrized": "data_CaZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaZn5\n_chemical_formula_sum 'Ca1 Zn5'\n_cell_volume 107.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn5\n_chemical_formula_sum 'Ca1 Zn5'\n_cell_volume 107.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.5 1.0\n Zn Zn3 1 0.0 0.5 0.5 1.0\n Zn Zn4 1 0.33 0.67 0.0 1.0\n Zn Zn5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ca\nZn 1 3.4\nZn 2 2.7 1 67\nZn 3 2.7 1 67 2 -141\nZn 4 2.6 3 59 1 -68\nZn 3 2.6 2 59 1 -68", + "mbid": "mb-log-kvrh-03108", + "atom_sequences": "Ca Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ca Zn Zn Zn Zn Zn 5.4 5.4 4.25 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 120\nCa\n0.00 0.00 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00", + "slices": "Ca Zn Zn Zn Zn Zn 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o o + 2 3 o o o 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 - o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Ru]456[Ru]783[Th]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Th][Ru]123([Th])[Si][Th]4[Si]2[Th]([Si]1)[Si]34\nSi (2e) [Th]1[Ru]234[Ru]561[Si]172[Ru]284[Th@@]43[Si@@]37[Th@@]75[Ru]612[Th]8437", + "composition": "Ru2Si2Th", + "cif_symmetrized": "data_Th(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(SiRu)2\n_chemical_formula_sum 'Th2 Si4 Ru4'\n_cell_volume 174.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.73\n_cell_angle_alpha 111.66\n_cell_angle_beta 111.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiRu)2\n_chemical_formula_sum 'Th1 Si2 Ru2'\n_cell_volume 87.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Ru Ru3 1 0.75 0.25 0.5 1.0\n Ru Ru4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.6\nSi 1 3.3 2 67\nRu 2 2.4 3 38 1 90\nRu 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-03112", + "atom_sequences": "Th Si Si Ru Ru", + "atom_sequences_plusplus": "Th Si Si Ru Ru 4.23 4.23 5.73 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 89\nTh\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Th Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "C2/m\nO (1a) [P]O[P]\nMn (2h) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) O=[P]\nP (2i) [O]P(=O)([O])[O]\nO (4j) O=[P]", + "composition": "Mn2O7P2", + "cif_symmetrized": "data_Mn2P2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.72\n_cell_length_b 8.71\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mn2P2O7\n_chemical_formula_sum 'Mn4 P4 O14'\n_cell_volume 262.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.31 0.5 1.0\n P P1 4 0.22 0.0 0.91 1.0\n O O2 8 0.22 0.15 0.73 1.0\n O O3 4 0.13 0.5 0.79 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mn2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 104.71\n_cell_angle_beta 97.73\n_cell_angle_gamma 97.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2P2O7\n_chemical_formula_sum 'Mn2 P2 O7'\n_cell_volume 131.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn9 1 0.5 0.31 0.69 1.0\n Mn Mn10 1 0.5 0.69 0.31 1.0\n P P7 1 0.91 0.22 0.22 1.0\n P P8 1 0.09 0.78 0.78 1.0\n O O0 1 0.27 0.92 0.63 1.0\n O O1 1 0.73 0.37 0.08 1.0\n O O2 1 0.73 0.08 0.37 1.0\n O O3 1 0.27 0.63 0.92 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.79 0.63 0.63 1.0\n O O6 1 0.21 0.37 0.37 1.0\n", + "zmatrix": "Mn\nMn 1 3.3\nP 2 3.4 1 61\nP 1 3.4 2 61 3 -180\nO 4 1.5 2 37 1 148\nO 3 1.5 2 37 1 148\nO 3 1.5 1 37 6 -129\nO 4 1.5 1 37 5 -129\nO 7 3.6 6 69 1 77\nO 2 2.2 1 41 3 -75\nO 1 2.2 2 41 9 -29", + "mbid": "mb-log-kvrh-03118", + "atom_sequences": "Mn Mn P P O O O O O O O", + "atom_sequences_plusplus": "Mn Mn P P O O O O O O O 4.6 5.5 5.5 104 97 97", + "crystal_text_llm": "4.6 5.5 5.5\n104 97 97\nMn\n0.50 0.31 0.69\nMn\n0.50 0.69 0.31\nP\n0.91 0.22 0.22\nP\n0.09 0.78 0.78\nO\n0.27 0.92 0.63\nO\n0.73 0.37 0.08\nO\n0.73 0.08 0.37\nO\n0.27 0.63 0.92\nO\n0.00 0.00 0.00\nO\n0.79 0.63 0.63\nO\n0.21 0.37 0.37", + "slices": "Mn Mn P P O O O O O O O 0 4 o - o 0 10 o o o 0 7 o o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 o o - 1 10 o o o 1 4 o o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 + o o 2 10 + o o 3 9 - o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P4_2/mnm\nMo (4b) [O][Mo]([O])([O])([O])([O])[O]\nO (8g) [Mo]O[Mo].[Mo]", + "composition": "Mo4O8", + "cif_symmetrized": "data_MoO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo2 O4'\n_cell_volume 73.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.0 0.0 0.5 1.0\n O O1 4 0.2 0.8 0.0 1.0\n", + "cif_p1": "data_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.75\n_cell_length_c 6.48\n_cell_angle_alpha 124.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 146.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo8 1 0.5 0.5 0.25 1.0\n Mo Mo9 1 1.0 0.0 0.25 1.0\n Mo Mo10 1 0.5 0.5 0.75 1.0\n Mo Mo11 1 0.0 1.0 0.75 1.0\n O O0 1 0.2 0.8 0.4 1.0\n O O1 1 0.7 0.7 0.1 1.0\n O O2 1 0.8 0.2 0.6 1.0\n O O3 1 0.3 0.3 0.9 1.0\n O O4 1 0.8 0.2 0.1 1.0\n O O5 1 0.3 0.3 0.4 1.0\n O O6 1 0.2 0.8 0.9 1.0\n O O7 1 0.7 0.7 0.6 1.0\n", + "zmatrix": "Mo\nMo 1 3.7\nMo 1 3.2 2 64\nMo 3 3.7 1 64 2 180\nO 1 2.0 4 26 3 180\nO 1 2.1 5 90 4 -140\nO 3 2.0 2 26 1 -180\nO 3 2.1 7 90 2 140\nO 1 2.0 2 26 6 42\nO 1 2.1 3 39 5 -90\nO 3 2.0 4 26 8 -42\nO 3 2.1 1 39 10 -180", + "mbid": "mb-log-kvrh-03125", + "atom_sequences": "Mo Mo Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Mo Mo Mo Mo O O O O O O O O 4.75 5.75 6.48 124 90 90", + "crystal_text_llm": "4.7 5.7 6.5\n124 89 89\nMo\n0.50 0.50 0.25\nMo\n1.00 0.00 0.25\nMo\n0.50 0.50 0.75\nMo\n0.00 1.00 0.75\nO\n0.20 0.80 0.40\nO\n0.70 0.70 0.10\nO\n0.80 0.20 0.60\nO\n0.30 0.30 0.90\nO\n0.80 0.20 0.10\nO\n0.30 0.30 0.40\nO\n0.20 0.80 0.90\nO\n0.70 0.70 0.60", + "slices": "Mo Mo O O O O 0 5 o o o 0 5 - o o 0 2 - o o 0 4 o o o 0 3 o o o 0 3 - o o 1 3 o + o 1 4 + o o 1 4 o o o 1 2 o + - 1 2 - + - 1 5 o o - " + }, + { + "local_env": "Cmcm\nAg (2a) [S][Ag][S].[S].[S].[S].[S].[Ag].[Ag]\nTa (2c) [S][Ta]([S])([S])([S])([S])[S].[S].[S]\nS (2c) [S][Ta]1[Ta](S1([Ag])[Ag])[S]\nS (4f) [Ag]S[Ta]12(S[Ag])S[Ta@@]34[S@@]2[Ta@]3(S1)S4", + "composition": "Ag2S6Ta2", + "cif_symmetrized": "data_TaAgS3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.39\n_cell_length_b 14.36\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TaAgS3\n_chemical_formula_sum 'Ta4 Ag4 S12'\n_cell_volume 379.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.0 0.26 0.75 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.33 0.07 1.0\n S S3 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_TaAgS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.38\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAgS3\n_chemical_formula_sum 'Ta2 Ag2 S6'\n_cell_volume 189.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.26 0.53 0.75 1.0\n Ta Ta9 1 0.74 0.47 0.25 1.0\n Ag Ag6 1 0.0 0.0 0.5 1.0\n Ag Ag7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.35 0.93 1.0\n S S1 1 0.33 0.65 0.07 1.0\n S S2 1 0.33 0.65 0.43 1.0\n S S3 1 0.67 0.35 0.57 1.0\n S S4 1 0.9 0.79 0.75 1.0\n S S5 1 0.1 0.21 0.25 1.0\n", + "zmatrix": "Ta\nTa 1 4.3\nAg 1 4.2 2 60\nAg 3 3.9 2 63 1 153\nS 1 2.5 3 79 2 -110\nS 2 2.5 4 83 1 -100\nS 2 2.5 1 36 6 16\nS 1 2.5 2 36 5 -16\nS 1 2.6 7 75 5 70\nS 3 2.5 4 38 2 26", + "mbid": "mb-log-kvrh-03138", + "atom_sequences": "Ta Ta Ag Ag S S S S S S", + "atom_sequences_plusplus": "Ta Ta Ag Ag S S S S S S 3.39 7.38 7.79 90 90 103", + "crystal_text_llm": "3.4 7.4 7.8\n90 90 103\nTa\n0.26 0.53 0.75\nTa\n0.74 0.47 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nS\n0.67 0.35 0.93\nS\n0.33 0.65 0.07\nS\n0.33 0.65 0.43\nS\n0.67 0.35 0.57\nS\n0.90 0.79 0.75\nS\n0.10 0.21 0.25", + "slices": "Ta Ta Ag Ag S S S S S S 0 7 - o o 0 7 o o o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 6 o o o 0 5 o o + 1 9 o o o 1 9 + o o 1 5 o o o 1 5 + o o 1 6 o o o 1 6 + o o 1 4 o o - 1 7 o o o 2 8 - - o 2 9 o o o 2 6 o - o 2 6 - - o 2 7 o o o 2 7 - o o 3 8 - - - 3 9 o o o 3 4 o o - 3 4 - o - 3 5 o - o 3 5 - - o 4 9 o o + 4 9 + o + 4 5 o o + 4 5 + o + 4 7 o o o 5 8 - o - 5 8 o o - 5 6 o o o 6 7 - o o 6 7 o o o 6 8 - o o 6 8 o o o 7 9 o o o 7 9 + o o " + }, + { + "local_env": "I4/mmm\nBr (2e) BrBr.[F]\nF (2e) F[Cs].Br[Cs].[Cs].[Cs].[Cs]\nCs (2e) F[Cs].[F].[F].[F].[F].[Br].[Br].[Br].[Br]", + "composition": "Br2Cs2F2", + "cif_symmetrized": "data_CsBrF\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 20.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CsBrF\n_chemical_formula_sum 'Cs4 Br4 F4'\n_cell_volume 390.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.33 1.0\n Br Br1 4 0.0 0.0 0.06 1.0\n F F2 4 0.0 0.0 0.18 1.0\n", + "cif_p1": "data_CsBrF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 10.55\n_cell_angle_alpha 102.04\n_cell_angle_beta 102.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBrF\n_chemical_formula_sum 'Cs2 Br2 F2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.67 0.67 0.34 1.0\n Cs Cs5 1 0.33 0.33 0.66 1.0\n Br Br2 1 0.06 0.06 0.12 1.0\n Br Br3 1 0.94 0.94 0.88 1.0\n F F0 1 0.82 0.82 0.63 1.0\n F F1 1 0.18 0.18 0.37 1.0\n", + "zmatrix": "Cs\nCs 1 4.5\nBr 1 3.8 2 82\nBr 2 3.8 1 82 3 -180\nF 4 2.5 1 0 2 0\nF 3 2.5 2 0 1 0", + "mbid": "mb-log-kvrh-03143", + "atom_sequences": "Cs Cs Br Br F F", + "atom_sequences_plusplus": "Cs Cs Br Br F F 4.4 4.4 10.55 102 102 90", + "crystal_text_llm": "4.4 4.4 10.5\n102 102 90\nCs\n0.67 0.67 0.34\nCs\n0.33 0.33 0.66\nBr\n0.06 0.06 0.12\nBr\n0.94 0.94 0.88\nF\n0.82 0.82 0.63\nF\n0.18 0.18 0.37", + "slices": "Cs Cs Br Br F F 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 2 3 - - - 2 5 o o o 3 4 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) [Li][Ge]1[Ge][N]1([Li])[Li].[Li]\nN (4e) [Li][Ge][N]([Ge][Li])([Li])[Li].[Li]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[Li][N]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[N].[N].[N]\nGe (4e) [N][Ge]([N])([N])[N]", + "composition": "Ge4Li8N8", + "cif_symmetrized": "data_Li2GeN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.61\n_cell_length_b 6.68\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Li2GeN2\n_chemical_formula_sum 'Li8 Ge4 N8'\n_cell_volume 207.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.05 0.16 0.73 1.0\n Li Li1 4 0.32 0.1 0.41 1.0\n Ge Ge2 4 0.35 0.64 0.43 1.0\n N N3 4 0.23 0.65 0.1 1.0\n N N4 4 0.3 0.12 0.05 1.0\n", + "cif_p1": "data_Li2GeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 6.68\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2GeN2\n_chemical_formula_sum 'Li8 Ge4 N8'\n_cell_volume 207.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.32 0.4 0.91 1.0\n Li Li1 1 0.68 0.9 0.59 1.0\n Li Li2 1 0.68 0.6 0.09 1.0\n Li Li3 1 0.32 0.1 0.41 1.0\n Li Li4 1 0.05 0.16 0.73 1.0\n Li Li5 1 0.95 0.66 0.77 1.0\n Li Li6 1 0.95 0.84 0.27 1.0\n Li Li7 1 0.05 0.34 0.23 1.0\n Ge Ge8 1 0.65 0.36 0.57 1.0\n Ge Ge9 1 0.35 0.86 0.93 1.0\n Ge Ge10 1 0.35 0.64 0.43 1.0\n Ge Ge11 1 0.65 0.14 0.07 1.0\n N N12 1 0.23 0.85 0.6 1.0\n N N13 1 0.77 0.35 0.9 1.0\n N N14 1 0.77 0.15 0.4 1.0\n N N15 1 0.23 0.65 0.1 1.0\n N N16 1 0.3 0.38 0.55 1.0\n N N17 1 0.7 0.88 0.95 1.0\n N N18 1 0.7 0.62 0.45 1.0\n N N19 1 0.3 0.12 0.05 1.0\n", + "zmatrix": "Li\nLi 1 4.3\nLi 2 3.4 1 83\nLi 1 3.4 3 56 2 180\nLi 1 2.4 4 44 3 145\nLi 2 2.4 3 85 1 67\nLi 3 2.4 2 44 6 -78\nLi 4 2.4 5 78 1 -96\nGe 1 2.7 4 51 6 -2\nGe 2 2.7 1 45 6 -124\nGe 9 2.6 3 55 2 57\nGe 4 2.7 3 45 9 -110\nN 11 1.9 10 33 2 -100\nN 9 1.9 6 58 1 -58\nN 9 1.9 12 33 4 100\nN 11 1.9 8 58 3 58\nN 11 1.9 9 48 1 -48\nN 10 1.9 2 47 6 42\nN 9 1.9 11 48 3 48\nN 12 1.9 4 47 8 -42", + "mbid": "mb-log-kvrh-03146", + "atom_sequences": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N 5.61 6.68 5.55 90 92 90", + "crystal_text_llm": "5.6 6.7 5.5\n90 92 90\nLi\n0.32 0.40 0.91\nLi\n0.68 0.90 0.59\nLi\n0.68 0.60 0.09\nLi\n0.32 0.10 0.41\nLi\n0.05 0.16 0.73\nLi\n0.95 0.66 0.77\nLi\n0.95 0.84 0.27\nLi\n0.05 0.34 0.23\nGe\n0.65 0.36 0.57\nGe\n0.35 0.86 0.93\nGe\n0.35 0.64 0.43\nGe\n0.65 0.14 0.07\nN\n0.23 0.85 0.60\nN\n0.77 0.35 0.90\nN\n0.77 0.15 0.40\nN\n0.23 0.65 0.10\nN\n0.30 0.38 0.55\nN\n0.70 0.88 0.95\nN\n0.70 0.62 0.45\nN\n0.30 0.12 0.05", + "slices": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N 0 16 o o o 0 4 o o o 0 19 o o + 0 7 o o + 0 15 o o + 1 18 o o o 1 6 o o o 1 17 o o o 1 5 o o o 1 14 o + o 2 13 o o - 2 17 o o - 2 5 o o - 2 18 o o o 2 6 o o o 3 12 o - o 3 19 o o o 3 7 o o o 3 16 o o o 3 4 o o o 4 14 - o o 4 8 - o o 4 13 - o o 4 12 o - o 4 19 o o + 4 16 o o o 5 18 o o o 5 13 o o o 5 17 o o o 5 15 + o + 5 12 + o o 5 9 + o o 6 18 o o o 6 17 o o - 6 14 o + o 6 15 + o o 6 10 + o o 6 12 + o o 7 11 - o o 7 14 - o o 7 13 - o - 7 19 o o o 7 15 o o o 7 16 o o o 8 16 o o o 8 14 o o o 8 13 o o o 8 18 o o o 9 12 o o o 9 15 o o + 9 19 o + + 9 17 o o o 10 16 o o o 10 15 o o o 10 12 o o o 10 18 o o o 11 19 o o o 11 17 o - - 11 13 o o - 11 14 o o o " + }, + { + "local_env": "C2/c\nBa (2e) [Se][Se][Ba][Se][Se].[Se].[Se].[Se].[Se]\nSe (4f) [Ba][Se][Se][Ba].[Ba][Se][Ba]", + "composition": "Ba2Se4", + "cif_symmetrized": "data_BaSe2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.75\n_cell_length_b 5.03\n_cell_length_c 9.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BaSe2\n_chemical_formula_sum 'Ba4 Se8'\n_cell_volume 412.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.13 0.75 1.0\n Se Se1 8 0.16 0.63 0.03 1.0\n", + "cif_p1": "data_BaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.49\n_cell_length_c 8.79\n_cell_angle_alpha 79.58\n_cell_angle_beta 73.39\n_cell_angle_gamma 62.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSe2\n_chemical_formula_sum 'Ba2 Se4'\n_cell_volume 206.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.13 0.25 0.75 1.0\n Ba Ba5 1 0.87 0.75 0.25 1.0\n Se Se0 1 0.47 0.28 0.03 1.0\n Se Se1 1 0.78 0.22 0.47 1.0\n Se Se2 1 0.22 0.78 0.53 1.0\n Se Se3 1 0.53 0.72 0.97 1.0\n", + "zmatrix": "Ba\nBa 1 6.0\nSe 2 4.8 1 67\nSe 2 3.4 1 27 3 -78\nSe 4 3.1 1 62 2 0\nSe 5 4.5 1 74 4 -89", + "mbid": "mb-log-kvrh-03159", + "atom_sequences": "Ba Ba Se Se Se Se", + "atom_sequences_plusplus": "Ba Ba Se Se Se Se 5.03 5.49 8.79 79 73 62", + "crystal_text_llm": "5.0 5.5 8.8\n79 73 62\nBa\n0.13 0.25 0.75\nBa\n0.87 0.75 0.25\nSe\n0.47 0.28 0.03\nSe\n0.78 0.22 0.47\nSe\n0.22 0.78 0.53\nSe\n0.53 0.72 0.97", + "slices": "Ba Ba Se Se Se Se 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 2 - o + 0 2 o o + 0 5 - o o 0 5 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 o + o 1 2 o + o 1 2 + o o 1 4 o o o 1 4 + o o 2 5 o o - 3 4 + - o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]12345[Hf]678[Hf]9%101[Hf]1%112[Si]2%12%134[Si]436[Hf]3512[Hf]184[Si]79%12[Hf]%10%11%1331\nHf (4c) [Si]1[Si][Hf]234([Si]1)[Si]1[Hf]5[Si]3[Si]4[Si]2[Hf]15", + "composition": "Hf4Si4", + "cif_symmetrized": "data_HfSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.91\n_cell_length_b 3.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfSi\n_chemical_formula_sum 'Hf4 Si4'\n_cell_volume 137.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.18 0.25 0.13 1.0\n Si Si1 4 0.04 0.25 0.64 1.0\n", + "cif_p1": "data_HfSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 5.25\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSi\n_chemical_formula_sum 'Hf4 Si4'\n_cell_volume 137.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.25 0.37 0.68 1.0\n Hf Hf5 1 0.75 0.63 0.32 1.0\n Hf Hf6 1 0.75 0.87 0.82 1.0\n Hf Hf7 1 0.25 0.13 0.18 1.0\n Si Si0 1 0.25 0.86 0.54 1.0\n Si Si1 1 0.75 0.14 0.46 1.0\n Si Si2 1 0.75 0.36 0.96 1.0\n Si Si3 1 0.25 0.64 0.04 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nHf 1 3.4 2 66\nHf 2 3.4 1 66 3 -180\nSi 1 2.7 3 51 2 -59\nSi 2 2.7 4 51 1 59\nSi 1 2.7 3 54 6 77\nSi 2 2.7 4 54 5 -77", + "mbid": "mb-log-kvrh-03161", + "atom_sequences": "Hf Hf Hf Hf Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Hf Si Si Si Si 3.78 5.25 6.91 90 90 90", + "crystal_text_llm": "3.8 5.3 6.9\n90 90 90\nHf\n0.25 0.37 0.68\nHf\n0.75 0.63 0.32\nHf\n0.75 0.87 0.82\nHf\n0.25 0.13 0.18\nSi\n0.25 0.86 0.54\nSi\n0.75 0.14 0.46\nSi\n0.75 0.36 0.96\nSi\n0.25 0.64 0.04", + "slices": "Hf Hf Hf Hf Si Si Si Si 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - o - 3 6 o o - 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Imma\nYb (2e) [Zn@@]123[Zn@]45[Yb]6789[Zn]%10%114[Zn]4%123[Yb]3%13%141[Zn]1%152[Zn]256[Yb]5%10%12%15[Zn]6%10%12%14[Zn@]43[Yb@@]3%10[Zn@@]8%11[Zn]4953[Zn@@]72[Yb@@]%124[Zn@@]%1316\nZn (4h) [Zn]1234[Yb@]56[Yb]783[Zn]39%102[Zn]267[Yb]67%10[Zn]%10%113[Yb@@]1([Yb]45%10[Yb@]27%11)[Zn@@]896", + "composition": "Yb2Zn4", + "cif_symmetrized": "data_YbZn2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.55\n_cell_length_b 7.24\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural YbZn2\n_chemical_formula_sum 'Yb4 Zn8'\n_cell_volume 247.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.25 0.55 1.0\n Zn Zn1 8 0.0 0.06 0.16 1.0\n", + "cif_p1": "data_YbZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 79.01\n_cell_angle_beta 66.43\n_cell_angle_gamma 66.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbZn2\n_chemical_formula_sum 'Yb2 Zn4'\n_cell_volume 123.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.55 0.7 0.2 1.0\n Yb Yb5 1 0.45 0.3 0.8 1.0\n Zn Zn0 1 0.84 0.72 0.6 1.0\n Zn Zn1 1 0.16 0.28 0.4 1.0\n Zn Zn2 1 0.84 0.1 0.22 1.0\n Zn Zn3 1 0.16 0.9 0.78 1.0\n", + "zmatrix": "Yb\nYb 1 3.7\nZn 1 3.1 2 57\nZn 2 3.1 1 57 3 -180\nZn 4 2.6 1 62 2 -74\nZn 3 2.6 2 62 1 74", + "mbid": "mb-log-kvrh-03165", + "atom_sequences": "Yb Yb Zn Zn Zn Zn", + "atom_sequences_plusplus": "Yb Yb Zn Zn Zn Zn 4.55 5.69 5.69 79 66 66", + "crystal_text_llm": "4.6 5.7 5.7\n79 66 66\nYb\n0.55 0.70 0.20\nYb\n0.45 0.30 0.80\nZn\n0.84 0.72 0.60\nZn\n0.16 0.28 0.40\nZn\n0.84 0.10 0.22\nZn\n0.16 0.90 0.78", + "slices": "Yb Yb Zn Zn Zn Zn 0 3 o o o 0 3 o + o 0 3 + o o 0 4 o o o 0 4 - + o 0 4 o + o 0 1 o o o 0 1 o + - 0 5 o o - 0 5 o o o 0 5 + o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 5 o - o 1 5 + - o 1 5 o o o 1 4 - o + 1 4 o o o 1 4 o o + 1 2 - o o 1 2 o - o 1 2 o o o 2 5 o o o 2 5 + o o 2 3 + o o 2 4 o + o 3 4 - o o 3 4 o o o 3 5 o - o 4 5 + - - " + }, + { + "local_env": "I4/mcm\nBa (2a) F[Ba]F.[F].[F].[F].[F].[F].[F]\nPd (2d) F[Pd](F)(F)F\nF (8l) F[Pd].[Ba][Ba]", + "composition": "Ba2F8Pd2", + "cif_symmetrized": "data_BaPdF4\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 11.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural BaPdF4\n_chemical_formula_sum 'Ba4 Pd4 F16'\n_cell_volume 436.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.25 1.0\n Pd Pd1 4 0.0 0.5 0.0 1.0\n F F2 16 0.16 0.34 0.37 1.0\n", + "cif_p1": "data_BaPdF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.09\n_cell_angle_alpha 116.29\n_cell_angle_beta 116.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdF4\n_chemical_formula_sum 'Ba2 Pd2 F8'\n_cell_volume 218.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.75 0.75 0.5 1.0\n Ba Ba11 1 0.25 0.25 0.5 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n F F0 1 0.97 0.47 0.26 1.0\n F F1 1 0.71 0.21 0.74 1.0\n F F2 1 0.03 0.53 0.74 1.0\n F F3 1 0.21 0.03 0.74 1.0\n F F4 1 0.29 0.79 0.26 1.0\n F F5 1 0.47 0.29 0.26 1.0\n F F6 1 0.79 0.97 0.26 1.0\n F F7 1 0.53 0.71 0.74 1.0\n", + "zmatrix": "Ba\nBa 1 4.4\nPd 1 4.2 2 58\nPd 1 4.2 2 58 3 78\nF 1 2.7 3 53 4 -137\nF 2 2.7 3 75 1 -79\nF 2 2.7 6 120 4 -121\nF 2 2.7 7 76 6 64\nF 4 2.0 1 33 2 125\nF 3 2.0 1 33 2 12\nF 1 2.7 5 76 9 -64\nF 2 2.7 1 35 10 180", + "mbid": "mb-log-kvrh-03187", + "atom_sequences": "Ba Ba Pd Pd F F F F F F F F", + "atom_sequences_plusplus": "Ba Ba Pd Pd F F F F F F F F 6.28 6.28 7.09 116 116 90", + "crystal_text_llm": "6.3 6.3 7.1\n116 116 89\nBa\n0.75 0.75 0.50\nBa\n0.25 0.25 0.50\nPd\n0.50 0.00 0.00\nPd\n0.00 0.50 0.00\nF\n0.97 0.47 0.26\nF\n0.71 0.21 0.74\nF\n0.03 0.53 0.74\nF\n0.21 0.03 0.74\nF\n0.29 0.79 0.26\nF\n0.47 0.29 0.26\nF\n0.79 0.97 0.26\nF\n0.53 0.71 0.74", + "slices": "Ba Ba Pd Pd F F F F F F F F 0 11 o o o 0 9 o o o 0 10 o o o 0 8 o o o 0 5 o + o 0 4 o o o 0 6 + o o 0 7 + + o 1 10 - - o 1 4 - o o 1 6 o o o 1 8 o - o 1 7 o o o 1 5 o o o 1 11 o o o 1 9 o o o 2 7 o o - 2 9 o o o 2 11 o - - 2 10 o - o 3 5 - o - 3 4 - o o 3 6 o o - 3 8 o o o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Ga]1=[Ga][Ga]2[Tb@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Tb]45[Tb]673[Ga]2[Tb]234[Ga]1[Tb]62[Tb]7[Tb]53", + "composition": "Ga2Tb", + "cif_symmetrized": "data_TbGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbGa2\n_chemical_formula_sum 'Tb1 Ga2'\n_cell_volume 63.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2\n_chemical_formula_sum 'Tb1 Ga2'\n_cell_volume 63.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.2\nGa 2 2.4 1 68", + "mbid": "mb-log-kvrh-03204", + "atom_sequences": "Tb Ga Ga", + "atom_sequences_plusplus": "Tb Ga Ga 4.22 4.22 4.14 90 90 120", + "crystal_text_llm": "4.2 4.2 4.1\n90 90 119\nTb\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Tb Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P6_3/mmc\nGa (2d) [Ga]12[Cu]345[Cu]671[Cu]123[Cu@@]23[Cu@@]86[Cu@@]67[Cu@@]75[Cu@@]54[Cu@@]12[Cu@@]13[Cu@]75[Cu@]861\nCu (6h) [Cu]12[Cu]3[Ga]1[Cu]145[Ga]6[Cu]78([Ga]23)[Cu]2391[Cu]467[Cu]149[Cu@]52[Ga]4[Cu@]831", + "composition": "Cu6Ga2", + "cif_symmetrized": "data_GaCu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural GaCu3\n_chemical_formula_sum 'Ga2 Cu6'\n_cell_volume 99.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.33 0.67 0.75 1.0\n Cu Cu1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_GaCu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCu3\n_chemical_formula_sum 'Ga2 Cu6'\n_cell_volume 99.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.33 0.67 0.75 1.0\n Ga Ga1 1 0.67 0.33 0.25 1.0\n Cu Cu2 1 0.17 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.83 0.25 1.0\n Cu Cu4 1 0.17 0.83 0.25 1.0\n Cu Cu5 1 0.83 0.67 0.75 1.0\n Cu Cu6 1 0.33 0.17 0.75 1.0\n Cu Cu7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Ga\nGa 1 3.7\nCu 1 2.6 2 45\nCu 1 2.6 2 45 3 -91\nCu 1 2.6 4 61 3 -71\nCu 4 2.6 2 60 1 55\nCu 3 2.6 2 60 1 -55\nCu 2 2.6 7 61 6 71", + "mbid": "mb-log-kvrh-03208", + "atom_sequences": "Ga Ga Cu Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Ga Ga Cu Cu Cu Cu Cu Cu 5.22 5.22 4.23 90 90 120", + "crystal_text_llm": "5.2 5.2 4.2\n90 90 119\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.17 0.33 0.25\nCu\n0.67 0.83 0.25\nCu\n0.17 0.83 0.25\nCu\n0.83 0.67 0.75\nCu\n0.33 0.17 0.75\nCu\n0.83 0.17 0.75", + "slices": "Ga Ga Cu Cu Cu Cu Cu Cu 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mcm\nSc (4d) [Sc]12345[Si]678[Sc]9%10%11[Si]%12%134[Sc]47%10[Si]7%101[Sc]1%1484[Si]482[Sc]261[Si]159[Sc]582[Si]263[Sc]%127([Sc]%10%1442)[Sc]%11%13156\nSi (6g) [Sc]123[Sc]4567[Sc]89%101[Sc]1%112[Si]2%1269[Sc]634[Sc]372[Sc]58[Sc]%101%12[Sc]%1163\nSc (6g) [Si][Sc]1234[Si]5[Sc@]67[Si@@]84[Sc@]49[Si]1[Sc@]14[Sc]42([Si@@]31[Sc@]564)[Sc@]789", + "composition": "Sc10Si6", + "cif_symmetrized": "data_Sc5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Sc5Si3\n_chemical_formula_sum 'Sc10 Si6'\n_cell_volume 315.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.0 0.24 0.25 1.0\n Sc Sc1 4 0.33 0.67 0.5 1.0\n Si Si2 6 0.0 0.4 0.75 1.0\n", + "cif_p1": "data_Sc5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc5Si3\n_chemical_formula_sum 'Sc10 Si6'\n_cell_volume 315.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc6 1 0.0 0.76 0.75 1.0\n Sc Sc7 1 0.0 0.24 0.25 1.0\n Sc Sc8 1 0.76 0.76 0.25 1.0\n Sc Sc9 1 0.76 0.0 0.75 1.0\n Sc Sc10 1 0.24 0.24 0.75 1.0\n Sc Sc11 1 0.24 0.0 0.25 1.0\n Sc Sc12 1 0.33 0.67 0.5 1.0\n Sc Sc13 1 0.67 0.33 0.0 1.0\n Sc Sc14 1 0.67 0.33 0.5 1.0\n Sc Sc15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", + "zmatrix": "Sc\nSc 1 5.0\nSc 2 5.3 1 80\nSc 3 6.7 2 79 1 117\nSc 2 3.5 3 66 1 -77\nSc 2 3.3 5 62 4 13\nSc 1 3.4 3 11 5 -26\nSc 3 3.4 6 39 2 -136\nSc 8 2.9 4 35 3 -21\nSc 7 2.9 3 65 2 -53\nSi 5 2.7 9 54 4 -16\nSi 2 2.7 6 53 8 -26\nSi 7 2.8 10 59 2 -62\nSi 5 2.7 7 54 1 16\nSi 7 2.8 9 36 5 84\nSi 8 2.8 9 59 6 -62", + "mbid": "mb-log-kvrh-03215", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si 7.9 7.9 5.83 90 90 120", + "crystal_text_llm": "7.9 7.9 5.8\n90 90 119\nSc\n0.00 0.76 0.75\nSc\n0.00 0.24 0.25\nSc\n0.76 0.76 0.25\nSc\n0.76 0.00 0.75\nSc\n0.24 0.24 0.75\nSc\n0.24 0.00 0.25\nSc\n0.33 0.67 0.50\nSc\n0.67 0.33 0.00\nSc\n0.67 0.33 0.50\nSc\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", + "slices": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si 0 8 - o o 0 7 - o + 0 14 - o o 0 2 - o o 0 2 - o + 0 3 - + o 0 12 o o o 0 12 o o + 0 6 o o o 0 9 o o + 0 13 o o o 0 5 o + o 0 5 o + + 0 10 o + o 0 4 o + o 1 3 - o - 1 3 - o o 1 15 - o o 1 13 o o - 1 13 o o o 1 7 - o o 1 12 o o o 1 8 - o o 1 5 o o o 1 2 - - o 1 9 o o o 1 4 o o - 1 4 o o o 1 11 o o o 1 6 o o o 2 9 o o o 2 14 o o - 2 14 o o o 2 11 o o o 2 6 o o o 2 3 o + - 2 3 o + o 2 15 o + o 2 7 o o o 2 12 + o o 2 8 o o o 2 5 + + o 3 6 o - o 3 9 o - + 3 15 o o o 3 15 o o + 3 8 o o o 3 7 o o + 3 10 o o o 3 14 o - o 3 13 + o o 3 4 + o o 4 6 o o o 4 9 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 8 o o o 4 7 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 9 o - o 5 6 o - o 5 7 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 8 o o o 6 12 o o o 6 13 o o o 6 10 o + o 6 11 o o o 6 14 o o o 6 15 o + o 6 9 o o o 6 9 o o + 7 10 o o - 7 14 o o - 7 11 o o o 7 15 o o o 7 13 + o - 7 8 o o - 7 8 o o o 7 12 + o o 8 10 o o o 8 11 o o o 8 14 o o o 8 15 o o o 8 12 + o o 8 13 + o o 9 13 o o - 9 12 o o o 9 10 o + - 9 14 o o - 9 11 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "P6_3/mmc\nHg (2d) [Sc]1234[Sc]567[Sc]891[Hg]1%1045[Sc]45%11[Sc@@]%122[Sc@@]34[Sc@]27[Sc@]36[Sc@]48[Sc@]9%12[Sc]154[Sc]%10%1123\nSc (6h) [Sc]12345[Hg]678[Sc]9%103[Sc]3%112[Hg]2%121[Sc@]1%13[Sc@@]6([Sc@]67[Hg]5%10%11[Sc@]216)[Sc@@]18[Hg]493[Sc@@]%12%131", + "composition": "Hg2Sc6", + "cif_symmetrized": "data_Sc3Hg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc3Hg\n_chemical_formula_sum 'Sc6 Hg2'\n_cell_volume 182.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.17 0.34 0.25 1.0\n Hg Hg1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sc3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Hg\n_chemical_formula_sum 'Sc6 Hg2'\n_cell_volume 182.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.34 0.25 1.0\n Sc Sc1 1 0.66 0.83 0.25 1.0\n Sc Sc2 1 0.17 0.83 0.25 1.0\n Sc Sc3 1 0.83 0.66 0.75 1.0\n Sc Sc4 1 0.34 0.17 0.75 1.0\n Sc Sc5 1 0.83 0.17 0.75 1.0\n Hg Hg6 1 0.33 0.67 0.75 1.0\n Hg Hg7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nSc 2 3.2 1 90 3 126\nSc 4 3.1 1 46 2 180\nSc 4 3.1 5 60 2 -126\nHg 2 3.2 3 61 1 -71\nHg 5 3.2 4 61 6 -71", + "mbid": "mb-log-kvrh-03220", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Hg Hg", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Hg Hg 6.35 6.35 5.23 90 90 120", + "crystal_text_llm": "6.4 6.4 5.2\n90 90 120\nSc\n0.17 0.34 0.25\nSc\n0.66 0.83 0.25\nSc\n0.17 0.83 0.25\nSc\n0.83 0.66 0.75\nSc\n0.34 0.17 0.75\nSc\n0.83 0.17 0.75\nHg\n0.33 0.67 0.75\nHg\n0.67 0.33 0.25", + "slices": "Sc Sc Sc Sc Sc Sc Hg Hg 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nSc (2d) [Zn]12[Zn]3[Zn]1[Sc]14([Zn]23)([Zn]2[Zn]3[Zn]1[Zn]23)[Zn]1[Zn]2[Zn]4[Zn]12\nZn (6h) [Zn]12[Sc@]34[Zn]5[Sc@]61[Zn]178[Zn]9%106[Sc@]62[Zn]2%113[Zn]3%124[Sc@]51[Zn]18%12[Zn]962[Zn]7%10%1131", + "composition": "Sc2Zn6", + "cif_symmetrized": "data_ScZn3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScZn3\n_chemical_formula_sum 'Sc2 Zn6'\n_cell_volume 132.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.33 0.67 0.75 1.0\n Zn Zn1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_ScZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScZn3\n_chemical_formula_sum 'Sc2 Zn6'\n_cell_volume 132.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.75 1.0\n Sc Sc1 1 0.67 0.33 0.25 1.0\n Zn Zn2 1 0.84 0.68 0.75 1.0\n Zn Zn3 1 0.32 0.16 0.75 1.0\n Zn Zn4 1 0.16 0.32 0.25 1.0\n Zn Zn5 1 0.68 0.84 0.25 1.0\n Zn Zn6 1 0.16 0.84 0.25 1.0\n Zn Zn7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 4.1\nZn 2 2.8 1 47\nZn 2 2.8 1 47 3 97\nZn 4 2.7 1 59 2 -60\nZn 3 2.7 1 59 2 60\nZn 1 2.8 5 66 6 73\nZn 2 2.8 4 66 3 73", + "mbid": "mb-log-kvrh-03222", + "atom_sequences": "Sc Sc Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Sc Sc Zn Zn Zn Zn Zn Zn 5.91 5.91 4.39 90 90 120", + "crystal_text_llm": "5.9 5.9 4.4\n90 90 119\nSc\n0.33 0.67 0.75\nSc\n0.67 0.33 0.25\nZn\n0.84 0.68 0.75\nZn\n0.32 0.16 0.75\nZn\n0.16 0.32 0.25\nZn\n0.68 0.84 0.25\nZn\n0.16 0.84 0.25\nZn\n0.84 0.16 0.75", + "slices": "Sc Sc Zn Zn Zn Zn Zn Zn 0 7 - o o 0 7 o + o 0 6 o o o 0 6 o o + 0 3 o + o 0 3 o o o 0 2 - o o 0 2 o o o 0 4 o o o 0 4 o o + 0 5 o o o 0 5 o o + 1 3 o o - 1 3 o o o 1 4 o o o 1 4 + o o 1 6 o - o 1 6 + o o 1 2 o o - 1 2 o o o 1 5 o o o 1 5 o - o 1 7 o o - 1 7 o o o 2 3 o o o 2 3 + + o 2 5 o o o 2 5 o o + 2 7 o + o 2 7 o o o 2 6 + o o 2 6 + o + 3 4 o o o 3 4 o o + 3 7 - o o 3 7 o o o 3 6 o - o 3 6 o - + 4 7 - o - 4 7 - o o 4 5 - - o 4 5 o o o 4 6 o o o 4 6 o - o 5 7 o + - 5 7 o + o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "P6_3/mmc\nAc (2d) [Hg][Ac]([Hg])([Hg])([Hg])([Hg])[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (6h) [Hg][Ac]123[Hg][Ac]456[Hg]2[Ac]27([Hg]1)[Hg]34[Ac]([Hg]5)([Hg]62)([Hg]7)[Hg]", + "composition": "Ac2Hg6", + "cif_symmetrized": "data_AcHg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural AcHg3\n_chemical_formula_sum 'Ac2 Hg6'\n_cell_volume 230.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.75 1.0\n Hg Hg1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_AcHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcHg3\n_chemical_formula_sum 'Ac2 Hg6'\n_cell_volume 230.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.33 0.67 0.75 1.0\n Ac Ac1 1 0.67 0.33 0.25 1.0\n Hg Hg2 1 0.16 0.32 0.25 1.0\n Hg Hg3 1 0.68 0.84 0.25 1.0\n Hg Hg4 1 0.16 0.84 0.25 1.0\n Hg Hg5 1 0.84 0.68 0.75 1.0\n Hg Hg6 1 0.32 0.16 0.75 1.0\n Hg Hg7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Ac\nAc 1 4.9\nHg 1 3.4 2 47\nHg 1 3.4 2 47 3 -98\nHg 1 3.4 3 67 4 74\nHg 4 3.3 2 59 1 61\nHg 3 3.3 2 59 1 -61\nHg 2 3.4 6 67 7 -74", + "mbid": "mb-log-kvrh-03223", + "atom_sequences": "Ac Ac Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Ac Ac Hg Hg Hg Hg Hg Hg 7.14 7.14 5.21 90 90 120", + "crystal_text_llm": "7.1 7.1 5.2\n90 90 120\nAc\n0.33 0.67 0.75\nAc\n0.67 0.33 0.25\nHg\n0.16 0.32 0.25\nHg\n0.68 0.84 0.25\nHg\n0.16 0.84 0.25\nHg\n0.84 0.68 0.75\nHg\n0.32 0.16 0.75\nHg\n0.84 0.16 0.75", + "slices": "Ac Ac Hg Hg Hg Hg Hg Hg 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPd (2d) [Re]1234[Re]567[Re]891[Pd]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pd@@]61[Re]178[Pd@@]95[Re]5%10%11[Pd@@]24[Re]245[Pd@@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Pd2Re6", + "cif_symmetrized": "data_Re3Pd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Pd\n_chemical_formula_sum 'Re6 Pd2'\n_cell_volume 119.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.84 0.25 1.0\n Pd Pd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pd\n_chemical_formula_sum 'Re6 Pd2'\n_cell_volume 119.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.84 0.16 0.75 1.0\n Re Re1 1 0.32 0.16 0.75 1.0\n Re Re2 1 0.84 0.68 0.75 1.0\n Re Re3 1 0.16 0.84 0.25 1.0\n Re Re4 1 0.68 0.84 0.25 1.0\n Re Re5 1 0.16 0.32 0.25 1.0\n Pd Pd6 1 0.67 0.33 0.25 1.0\n Pd Pd7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 1 2.9 2 60\nRe 3 4.9 2 73 1 151\nRe 3 2.7 4 31 2 121\nRe 2 2.7 5 47 4 45\nPd 1 2.8 2 59 3 -69\nPd 5 2.8 4 59 6 -69", + "mbid": "mb-log-kvrh-03226", + "atom_sequences": "Re Re Re Re Re Re Pd Pd", + "atom_sequences_plusplus": "Re Re Re Re Re Re Pd Pd 5.58 5.58 4.44 90 90 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 90 119\nRe\n0.84 0.16 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.68 0.75\nRe\n0.16 0.84 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.32 0.25\nPd\n0.67 0.33 0.25\nPd\n0.33 0.67 0.75", + "slices": "Re Re Re Re Re Re Pd Pd 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 1 3 o - o 1 3 o - + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 6 o o o 2 6 o o + 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPt (2d) [Re]1234[Re]567[Re]891[Pt]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pt@]61[Re]178[Pt@]95[Re]5%10%11[Pt@@]24[Re]245[Pt@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Pt2Re6", + "cif_symmetrized": "data_Re3Pt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Pt\n_chemical_formula_sum 'Re6 Pt2'\n_cell_volume 120.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.32 0.25 1.0\n Pt Pt1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pt\n_chemical_formula_sum 'Re6 Pt2'\n_cell_volume 120.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.32 0.25 1.0\n Re Re1 1 0.68 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.68 0.75 1.0\n Re Re4 1 0.32 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Pt Pt6 1 0.33 0.67 0.75 1.0\n Pt Pt7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 2 2.9 1 60\nRe 2 2.7 1 90 3 125\nRe 1 2.7 4 47 2 -180\nRe 4 2.9 5 60 1 -125\nPt 1 2.8 2 58 3 -69\nPt 6 2.8 4 58 5 69", + "mbid": "mb-log-kvrh-03230", + "atom_sequences": "Re Re Re Re Re Re Pt Pt", + "atom_sequences_plusplus": "Re Re Re Re Re Re Pt Pt 5.59 5.59 4.44 90 90 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 90 120\nRe\n0.16 0.32 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.68 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.16 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", + "slices": "Re Re Re Re Re Re Pt Pt 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nPa (2d) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Pa]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6h) [Pd]1234[Pd]567[Pd]89%101[Pa]1%112[Pd]2%12%10[Pd]%10%139[Pa]78([Pd@@]7%10[Pa@@]35[Pd@]%11%127)[Pd@]3%13[Pa@@]46[Pd@@]123", + "composition": "Pa2Pd6", + "cif_symmetrized": "data_PaPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PaPd3\n_chemical_formula_sum 'Pa2 Pd6'\n_cell_volume 144.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 2 0.33 0.67 0.75 1.0\n Pd Pd1 6 0.16 0.84 0.25 1.0\n", + "cif_p1": "data_PaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaPd3\n_chemical_formula_sum 'Pa2 Pd6'\n_cell_volume 144.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.67 0.33 0.25 1.0\n Pa Pa1 1 0.33 0.67 0.75 1.0\n Pd Pd2 1 0.84 0.16 0.75 1.0\n Pd Pd3 1 0.33 0.16 0.75 1.0\n Pd Pd4 1 0.84 0.67 0.75 1.0\n Pd Pd5 1 0.16 0.84 0.25 1.0\n Pd Pd6 1 0.67 0.84 0.25 1.0\n Pd Pd7 1 0.16 0.33 0.25 1.0\n", + "zmatrix": "Pa\nPa 1 4.2\nPd 1 3.0 2 86\nPd 2 2.9 3 30 1 90\nPd 2 2.9 4 61 3 0\nPd 2 3.0 1 86 4 -136\nPd 1 2.9 6 30 5 -60\nPd 1 2.9 7 61 6 0", + "mbid": "mb-log-kvrh-03240", + "atom_sequences": "Pa Pa Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Pa Pa Pd Pd Pd Pd Pd Pd 5.73 5.73 5.07 90 90 120", + "crystal_text_llm": "5.7 5.7 5.1\n90 90 120\nPa\n0.67 0.33 0.25\nPa\n0.33 0.67 0.75\nPd\n0.84 0.16 0.75\nPd\n0.33 0.16 0.75\nPd\n0.84 0.67 0.75\nPd\n0.16 0.84 0.25\nPd\n0.67 0.84 0.25\nPd\n0.16 0.33 0.25", + "slices": "Pa Pa Pd Pd Pd Pd Pd Pd 0 3 o o - 0 3 o o o 0 7 o o o 0 7 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 2 6 o - o 2 6 o - + 2 4 o o o 2 4 o - o 2 3 o o o 2 3 + o o 2 7 + o o 2 7 + o + 3 4 - - o 3 4 o o o 3 7 o o o 3 7 o o + 3 5 o - o 3 5 o - + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "Pm-3m\nSi (1a) [Si]12345[Pa]678[Pa]9%103[Pa@]37[Pa]7%112[Pa]2%121[Pa]1%13%144[Pa]456([Pa@@]81[Pa@@]3%11%14)[Pa@@]%12%13[Pa@@]%104[Pa@]972\nPa (3c) [Si@]123[Pa@]45[Pa]672[Si]289[Pa]%10%111[Pa]1%123[Si@]34[Pa]4%13%145[Pa]68%111[Pa]1%123%13[Pa@@]2%10[Si@]%141[Pa@]794", + "composition": "Pa3Si", + "cif_symmetrized": "data_Pa3Si\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pa3Si\n_chemical_formula_sum 'Pa3 Si1'\n_cell_volume 87.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 3 0.0 0.5 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pa3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pa3Si\n_chemical_formula_sum 'Pa3 Si1'\n_cell_volume 87.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 1.0 0.5 0.5 1.0\n Pa Pa1 1 0.5 1.0 0.5 1.0\n Pa Pa2 1 0.5 0.5 0.0 1.0\n Si Si3 1 1.0 1.0 0.0 1.0\n", + "zmatrix": "Pa\nPa 1 3.1\nPa 1 3.1 2 60\nSi 3 3.1 1 60 2 71", + "mbid": "mb-log-kvrh-03241", + "atom_sequences": "Pa Pa Pa Si", + "atom_sequences_plusplus": "Pa Pa Pa Si 4.45 4.45 4.45 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nPa\n1.00 0.50 0.50\nPa\n0.50 1.00 0.50\nPa\n0.50 0.50 0.00\nSi\n1.00 1.00 0.00", + "slices": "Pa Pa Pa Si 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o - + 0 3 o o o 0 3 o o + 1 2 o + o 1 2 o + + 1 2 o o o 1 2 o o + 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nPm (1a) [Pd]1234[Pd@@]56[Pd@@]71[Pd]189[Pm]%10%11%124[Pd]4%133[Pd@@]32[Pd@]25[Pd@@]61[Pd]19%12[Pd@]32[Pd]%11%131[Pd]78%104\nPd (3c) [Pm@@]123[Pd@]45[Pd@]63[Pm]378[Pd@]92[Pd@@]21[Pm@@]15[Pd]5%104[Pd]467[Pm]675[Pd]521[Pd]396[Pd]8%10475", + "composition": "Pd3Pm", + "cif_symmetrized": "data_PmPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PmPd3\n_chemical_formula_sum 'Pm1 Pd3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PmPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PmPd3\n_chemical_formula_sum 'Pm1 Pd3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pm\nPd 1 3.0\nPd 1 3.0 2 60\nPd 1 3.0 2 60 3 -71", + "mbid": "mb-log-kvrh-03242", + "atom_sequences": "Pm Pd Pd Pd", + "atom_sequences_plusplus": "Pm Pd Pd Pd 4.19 4.19 4.19 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nPm\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Pm Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nPa (1b) [Co@]123[Co@]45[Co]673[Pa]389%10[Co]%11%121[Co]123[Co@]26[Co@]31[Co]19%12[Co@@]4%11[Co]458[Co]7%102[Co@@]314\nCo (3d) [Co@@]123[Co@]45[Pa]6783[Pa]39%104[Co]4%115[Co@@]51[Pa]1%12%132[Pa]2%1445[Co@@]41[Co]7%13([Co]63%11%122)[Co@]89[Co@]%10%144", + "composition": "Co3Pa", + "cif_symmetrized": "data_PaCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PaCo3\n_chemical_formula_sum 'Pa1 Co3'\n_cell_volume 55.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.5 0.5 0.5 1.0\n Co Co1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_PaCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaCo3\n_chemical_formula_sum 'Pa1 Co3'\n_cell_volume 55.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 1.0 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n Co Co2 1 0.5 0.5 1.0 1.0\n Co Co3 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Pa\nCo 1 4.7\nCo 2 2.7 1 73\nCo 3 2.7 2 60 1 -80", + "mbid": "mb-log-kvrh-03248", + "atom_sequences": "Pa Co Co Co", + "atom_sequences_plusplus": "Pa Co Co Co 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n89 89 89\nPa\n0.00 1.00 0.00\nCo\n0.50 0.00 0.50\nCo\n0.50 0.50 1.00\nCo\n1.00 0.50 0.50", + "slices": "Pa Co Co Co 0 3 - o - 0 3 - o o 0 3 - + - 0 3 - + o 0 2 - o - 0 2 - + - 0 2 o o - 0 2 o + - 0 1 - + - 0 1 - + o 0 1 o + - 0 1 o + o 1 2 o - - 1 2 o - o 1 2 o o - 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pnma\nYb (4c) [Pt]12[Pt]3[Si]452[Yb]2678[Pt@]91[Pt@@]1%10[Si]%1169[Pt@@]32[Pt@@]1%11[Pt@]17[Pt@]25[Pt@]34[Pt]%10[Si]8123\nSi (4c) [Yb]123[Pt]456[Pt]783[Yb]394[Pt]4%106[Pt]6%111[Pt]1%122[Si]5746[Pt]89%12[Yb]3%10%111\nPt (8d) [Pt]12[Si@]34[Yb]567[Yb]892[Yb]2%101[Pt]1%11%124[Pt]435[Yb]357[Pt]21([Si]8%10%11[Pt@]693)[Si@]%1245", + "composition": "Pt8Si4Yb4", + "cif_symmetrized": "data_YbSiPt2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.31\n_cell_length_b 6.93\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbSiPt2\n_chemical_formula_sum 'Yb4 Si4 Pt8'\n_cell_volume 280.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.02 0.25 0.63 1.0\n Si Si1 4 0.12 0.75 0.87 1.0\n Pt Pt2 8 0.17 0.05 0.1 1.0\n", + "cif_p1": "data_YbSiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.31\n_cell_length_b 6.93\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSiPt2\n_chemical_formula_sum 'Yb4 Si4 Pt8'\n_cell_volume 280.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.48 0.75 0.13 1.0\n Yb Yb1 1 0.98 0.75 0.37 1.0\n Yb Yb2 1 0.02 0.25 0.63 1.0\n Yb Yb3 1 0.52 0.25 0.87 1.0\n Si Si4 1 0.88 0.25 0.13 1.0\n Si Si5 1 0.38 0.25 0.37 1.0\n Si Si6 1 0.62 0.75 0.63 1.0\n Si Si7 1 0.12 0.75 0.87 1.0\n Pt Pt8 1 0.17 0.05 0.1 1.0\n Pt Pt9 1 0.17 0.45 0.1 1.0\n Pt Pt10 1 0.67 0.05 0.4 1.0\n Pt Pt11 1 0.67 0.45 0.4 1.0\n Pt Pt12 1 0.33 0.55 0.6 1.0\n Pt Pt13 1 0.33 0.95 0.6 1.0\n Pt Pt14 1 0.83 0.55 0.9 1.0\n Pt Pt15 1 0.83 0.95 0.9 1.0\n", + "zmatrix": "Yb\nYb 1 3.9\nYb 1 5.6 2 113\nYb 3 3.9 1 67 2 0\nSi 2 3.8 1 72 4 63\nSi 4 3.0 3 49 1 -43\nSi 1 3.0 2 49 4 43\nSi 3 3.8 7 44 4 118\nPt 6 2.5 3 77 4 146\nPt 6 2.5 9 66 1 25\nPt 5 2.5 6 41 4 57\nPt 7 2.5 5 16 6 8\nPt 6 2.5 8 16 7 -8\nPt 8 2.5 7 41 13 -114\nPt 7 2.5 4 54 12 -98\nPt 7 2.5 15 66 2 -81", + "mbid": "mb-log-kvrh-03250", + "atom_sequences": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt 7.31 6.93 5.54 90 90 90", + "crystal_text_llm": "7.3 6.9 5.5\n90 90 90\nYb\n0.48 0.75 0.13\nYb\n0.98 0.75 0.37\nYb\n0.02 0.25 0.63\nYb\n0.52 0.25 0.87\nSi\n0.88 0.25 0.13\nSi\n0.38 0.25 0.37\nSi\n0.62 0.75 0.63\nSi\n0.12 0.75 0.87\nPt\n0.17 0.05 0.10\nPt\n0.17 0.45 0.10\nPt\n0.67 0.05 0.40\nPt\n0.67 0.45 0.40\nPt\n0.33 0.55 0.60\nPt\n0.33 0.95 0.60\nPt\n0.83 0.55 0.90\nPt\n0.83 0.95 0.90", + "slices": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt 0 9 o o o 0 12 o o - 0 12 o o o 0 8 o + o 0 13 o o - 0 13 o o o 0 7 o o - 0 14 o o - 0 11 o o o 0 15 o o - 0 6 o o - 0 6 o o o 0 10 o + o 1 14 o o - 1 14 o o o 1 11 o o o 1 15 o o - 1 15 o o o 1 10 o + o 1 6 o o o 1 9 + o o 1 12 + o o 1 8 + + o 1 7 + o - 1 7 + o o 1 13 + o o 2 10 - o o 2 15 - - o 2 11 - o o 2 4 - o o 2 4 - o + 2 14 - o o 2 8 o o o 2 8 o o + 2 13 o - o 2 12 o o o 2 9 o o o 2 9 o o + 2 5 o o o 3 13 o - o 3 8 o o + 3 12 o o o 3 5 o o o 3 5 o o + 3 9 o o + 3 10 o o o 3 10 o o + 3 15 o - o 3 11 o o o 3 11 o o + 3 4 o o + 3 14 o o o 4 15 o - - 4 10 o o o 4 14 o o - 4 11 o o o 4 8 + o o 4 9 + o o 5 8 o o o 5 13 o - o 5 9 o o o 5 12 o o o 5 10 o o o 5 11 o o o 6 12 o o o 6 13 o o o 6 11 o o o 6 14 o o o 6 10 o + o 6 15 o o o 7 14 - o o 7 15 - o o 7 12 o o o 7 9 o o + 7 13 o o o 7 8 o + + 8 15 - - - 8 13 o - - 8 13 o - o 8 9 o o o 9 14 - o - 9 12 o o - 9 12 o o o 10 13 o - o 10 15 o - - 10 15 o - o 10 11 o o o 11 12 o o o 11 14 o o - 11 14 o o o 12 13 o o o 14 15 o o o " + }, + { + "local_env": "Cmmm\nHf (1a) [Pd@@]123[Pd@]45[Pd]673[Hf]389%10[Pd]%11%122[Pd@@]21[Pd@]14[Pd]453[Pd@@]37[Pd]69%12[Pd@]5%11[Pd]821[Pd]%10435\nPd (1c) [Pd@@]123[Hf@]45[Pd]673[Pd]389%10[Pd]%11%122[Hf@]21[Pd]143[Pd]358[Hf@]47[Pd]6%10%12[Hf@]5%11[Pd]921[Pd@]345\nPd (2i) [Pd]1234[Pd]5678[Hf]9%101[Pd@]14[Pd@@]4%11[Pd@@]%123[Hf]325[Pd]269[Pd]573[Pd@]4%12[Pd@]35[Pd]8%102[Pd@]1%113\nPd (2j) [Pd]1234[Pd@]56[Pd@]73[Pd]389[Pd@]%102[Pd@]21[Pd]1%115[Pd]5%1243[Hf]38%10[Pd@]2%11[Pd]2%123[Pd@]61[Hf]7952", + "composition": "HfPd5", + "cif_symmetrized": "data_HfPd5\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.02\n_cell_length_b 11.84\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural HfPd5\n_chemical_formula_sum 'Hf2 Pd10'\n_cell_volume 192.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.17 0.5 1.0\n Pd Pd2 4 0.0 0.34 0.0 1.0\n Pd Pd3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HfPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 6.25\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPd5\n_chemical_formula_sum 'Hf1 Pd5'\n_cell_volume 96.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.66 0.33 0.0 1.0\n Pd Pd2 1 0.34 0.67 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.17 0.33 0.5 1.0\n Pd Pd5 1 0.83 0.67 0.5 1.0\n", + "zmatrix": "Hf\nPd 1 2.8\nPd 2 2.9 1 89\nPd 2 2.8 1 61 3 125\nPd 4 2.8 1 60 2 72\nPd 5 2.8 3 60 2 71", + "mbid": "mb-log-kvrh-03259", + "atom_sequences": "Hf Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Hf Pd Pd Pd Pd Pd 4.02 6.25 4.04 90 90 108", + "crystal_text_llm": "4.0 6.3 4.0\n90 90 108\nHf\n0.00 0.00 0.00\nPd\n0.66 0.33 0.00\nPd\n0.34 0.67 0.00\nPd\n0.50 0.00 0.50\nPd\n0.17 0.33 0.50\nPd\n0.83 0.67 0.50", + "slices": "Hf Pd Pd Pd Pd Pd 0 2 - - o 0 2 o - o 0 4 o o - 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o o o 0 5 - - - 0 5 - - o 1 3 o o - 1 3 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 4 + o - 1 4 + o o 1 2 o o o 1 2 + o o 2 5 - o - 2 5 - o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 2 4 o o - 2 4 o o o 3 5 - - o 3 5 o - o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "P-62m\nCu (1a) [Al]12[Tm]34[Al]5[Tm]61[Al]1[Cu]7825[Al]3[Tm]1([Al]47)[Al]68\nCu (2d) [Tm]1234[Tm]567[Al]891[Tm]1%104[Tm]4%11%123[Al]325[Tm]2574[Tm]4681[Cu]9%1132[Al]%10%1254\nTm (3f) [Al]1[Cu]2[Al][Cu]345[Tm]672([Cu]1[Al]3)[Al]([Cu]6[Al]5)[Cu]7[Al]4\nAl (3g) [Al]12345[Cu]678[Tm]9%10%112[Cu]2%121[Tm]1369[Tm]367[Cu]795[Tm]521[Tm]1%11%12[Cu]24([Tm]8%103[Al]692)[Al]751", + "composition": "Al3Cu3Tm3", + "cif_symmetrized": "data_TmAlCu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.0\n_cell_length_b 7.0\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TmAlCu\n_chemical_formula_sum 'Tm3 Al3 Cu3'\n_cell_volume 166.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 0.0 0.59 0.0 1.0\n Al Al1 3 0.0 0.24 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmAlCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0\n_cell_length_b 7.0\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAlCu\n_chemical_formula_sum 'Tm3 Al3 Cu3'\n_cell_volume 166.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.59 0.0 0.5 1.0\n Tm Tm1 1 1.0 0.59 0.5 1.0\n Tm Tm2 1 0.41 0.41 0.5 1.0\n Al Al3 1 0.24 0.0 0.0 1.0\n Al Al4 1 1.0 0.24 0.0 1.0\n Al Al5 1 0.76 0.76 0.0 1.0\n Cu Cu6 1 1.0 0.0 0.5 1.0\n Cu Cu7 1 0.33 0.67 0.0 1.0\n Cu Cu8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Tm\nTm 1 3.6\nTm 1 3.6 2 60\nAl 1 3.1 3 56 2 -130\nAl 2 3.1 1 56 4 -91\nAl 3 3.1 2 56 4 -92\nCu 5 2.6 1 59 2 104\nCu 6 2.7 3 58 4 87\nCu 5 2.7 6 30 4 0", + "mbid": "mb-log-kvrh-03264", + "atom_sequences": "Tm Tm Tm Al Al Al Cu Cu Cu", + "atom_sequences_plusplus": "Tm Tm Tm Al Al Al Cu Cu Cu 7.0 7.0 3.92 90 90 120", + "crystal_text_llm": "7.0 7.0 3.9\n90 90 120\nTm\n0.59 0.00 0.50\nTm\n1.00 0.59 0.50\nTm\n0.41 0.41 0.50\nAl\n0.24 0.00 0.00\nAl\n1.00 0.24 0.00\nAl\n0.76 0.76 0.00\nCu\n1.00 0.00 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00", + "slices": "Tm Tm Tm Al Al Al Cu Cu Cu 0 7 o - o 0 7 o - + 0 8 o o o 0 8 o o + 0 3 o o o 0 3 o o + 0 5 o - o 0 5 o - + 0 4 o o o 0 4 o o + 0 6 o o o 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 6 o + o 1 4 o o o 1 4 o o + 1 3 + + o 1 3 + + + 1 7 + o o 1 7 + o + 2 4 - o o 2 4 - o + 2 6 - o o 2 7 o o o 2 7 o o + 2 8 o o o 2 8 o o + 2 3 o o o 2 3 o o + 2 5 o o o 2 5 o o + 3 5 - - o 3 6 - o - 3 6 - o o 3 4 - o o 3 7 o - o 3 8 o o o 4 5 o - o 4 8 o o o 4 6 o o - 4 6 o o o 4 7 + o o 5 7 o o o 5 8 o o o 5 6 o + - 5 6 o + o " + }, + { + "local_env": "P-6m2\nY (1c) [Te][Y]([Te])([Te])([Te])([Te])[Te]\nTe (1f) [Te]1[Y@]23[Y@@]41[Y]3[Y]1[Y]2[Y]41", + "composition": "TeY", + "cif_symmetrized": "data_YTe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural YTe\n_chemical_formula_sum 'Y1 Te1'\n_cell_volume 59.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.0 1.0\n Te Te1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_YTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTe\n_chemical_formula_sum 'Y1 Te1'\n_cell_volume 59.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.25 1.0\n Te Te1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Y\nTe 1 3.1", + "mbid": "mb-log-kvrh-03265", + "atom_sequences": "Y Te", + "atom_sequences_plusplus": "Y Te 4.11 4.11 4.06 90 90 120", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 120\nY\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "Y Te 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "R-3m\nY (2c) [Y]1234[Y]567[Y]82[Y]29[Y]%10%111[Co]1%123[Co]345[Co]457[Y]7%136[Y]89[Y]687[Y]72%10[Co]2%111[Y]1%1234[Co]5%136[Co]8721\nCo (2c) [Y]1234[Y]567[Y]891[Co]1%102[Y]2%11%124[Co]435[Y]3572[Co]268[Y]91%113[Co]%10%12452", + "composition": "Co2Y2", + "cif_symmetrized": "data_YCo\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 20.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YCo\n_chemical_formula_sum 'Y6 Co6'\n_cell_volume 271.66\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 6 0.0 0.0 0.09 1.0\n Co Co1 6 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_YCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.21\n_cell_angle_alpha 105.74\n_cell_angle_beta 74.26\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo\n_chemical_formula_sum 'Y2 Co2'\n_cell_volume 90.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.91 0.09 0.26 1.0\n Y Y1 1 0.09 0.91 0.74 1.0\n Co Co2 1 0.33 0.67 0.0 1.0\n Co Co3 1 0.67 0.33 1.0 1.0\n", + "zmatrix": "Y\nY 1 5.6\nCo 1 4.9 2 57\nCo 2 4.9 1 57 3 180", + "mbid": "mb-log-kvrh-03267", + "atom_sequences": "Y Y Co Co", + "atom_sequences_plusplus": "Y Y Co Co 3.91 3.91 7.21 105 74 120", + "crystal_text_llm": "3.9 3.9 7.2\n105 74 120\nY\n0.91 0.09 0.26\nY\n0.09 0.91 0.74\nCo\n0.33 0.67 0.00\nCo\n0.67 0.33 1.00", + "slices": "Y Y Co Co 0 2 o - o 0 2 + - o 0 2 + o o 0 3 o o - 0 3 o - - 0 3 + o - 1 2 - o + 1 2 o + + 1 2 o o + 1 3 - o o 1 3 - + o 1 3 o + o 2 3 - o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "P6_3/mmc\nY (2d) [Al]12[Al]3[Al]1[Y]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Y@@]34[Al]5[Y@@]61[Al]178[Al]9%106[Y@]62[Al]2%113[Al]3%124[Y@]51[Al]18%12[Al]962[Al]7%10%1131", + "composition": "Al6Y2", + "cif_symmetrized": "data_YAl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YAl3\n_chemical_formula_sum 'Y2 Al6'\n_cell_volume 157.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.33 0.67 0.75 1.0\n Al Al1 6 0.15 0.29 0.25 1.0\n", + "cif_p1": "data_YAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3\n_chemical_formula_sum 'Y2 Al6'\n_cell_volume 157.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.75 1.0\n Y Y1 1 0.67 0.33 0.25 1.0\n Al Al2 1 0.15 0.29 0.25 1.0\n Al Al3 1 0.71 0.85 0.25 1.0\n Al Al4 1 0.15 0.85 0.25 1.0\n Al Al5 1 0.85 0.71 0.75 1.0\n Al Al6 1 0.29 0.15 0.75 1.0\n Al Al7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Y\nY 1 4.3\nAl 1 3.1 2 47\nAl 1 3.1 2 47 3 -103\nAl 1 3.1 3 70 4 75\nAl 4 2.8 2 62 1 62\nAl 3 2.8 2 62 1 -62\nAl 2 3.1 6 70 7 -75", + "mbid": "mb-log-kvrh-03270", + "atom_sequences": "Y Y Al Al Al Al Al Al", + "atom_sequences_plusplus": "Y Y Al Al Al Al Al Al 6.27 6.27 4.63 90 90 120", + "crystal_text_llm": "6.3 6.3 4.6\n90 90 120\nY\n0.33 0.67 0.75\nY\n0.67 0.33 0.25\nAl\n0.15 0.29 0.25\nAl\n0.71 0.85 0.25\nAl\n0.15 0.85 0.25\nAl\n0.85 0.71 0.75\nAl\n0.29 0.15 0.75\nAl\n0.85 0.15 0.75", + "slices": "Y Y Al Al Al Al Al Al 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "Pm-3m\nAc (1a) [Ag]12[Ac@]34[Ag]5[Ac@]61[Ag@@]17[Ac@]85[Ag@@]53[Ac]39%101[Ag@@]14[Ac@@]42[Ag@@]63[Ac@@]27[Ag@@]94[Ac@@]51[Ag@]8%102\nAg (1b) [Ac]12345[Ag@]67[Ac]89%105[Ag@@]52[Ac]2%11%124[Ag@]41[Ac]1%137[Ag]7382[Ac@]26[Ag@@]3%10[Ac]95%117[Ag@]5%12[Ac]641[Ag@@]%132[Ac@@]356", + "composition": "AcAg", + "cif_symmetrized": "data_AcAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AcAg\n_chemical_formula_sum 'Ac1 Ag1'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_AcAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcAg\n_chemical_formula_sum 'Ac1 Ag1'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ac\nAg 1 3.4", + "mbid": "mb-log-kvrh-03282", + "atom_sequences": "Ac Ag", + "atom_sequences_plusplus": "Ac Ag 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nAc\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50", + "slices": "Ac Ag 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nLa (1a) [Bi][La]([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])[Bi]\nBi (3c) [Bi]1[La]23[Bi][La]451[Bi][La]16([Bi]4)[Bi]5[La]([Bi]2)([Bi]3)([Bi]1)[Bi]6", + "composition": "Bi3La", + "cif_symmetrized": "data_LaBi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaBi3\n_chemical_formula_sum 'La1 Bi3'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.03\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBi3\n_chemical_formula_sum 'La1 Bi3'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 1.0 0.5 1.0\n Bi Bi2 1 1.0 0.5 0.5 1.0\n Bi Bi3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "La\nBi 1 6.2\nBi 2 3.6 1 73\nBi 2 3.6 3 60 1 80", + "mbid": "mb-log-kvrh-03290", + "atom_sequences": "La Bi Bi Bi", + "atom_sequences_plusplus": "La Bi Bi Bi 5.03 5.03 5.03 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.00 0.00\nBi\n0.50 1.00 0.50\nBi\n1.00 0.50 0.50\nBi\n0.50 0.50 1.00", + "slices": "La Bi Bi Bi 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o + - 1 3 o + o 1 3 o o - 1 3 o o o 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nSm (2d) [Al]12[Al]3[Al]1[Sm]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Sm]3456[Sm]7892[Sm]2%10%111[Al]3[Sm]1362[Al]265[Al]547[Al]479[Al]98%11[Al]8%101[Al]2549[Al]3678", + "composition": "Al6Sm2", + "cif_symmetrized": "data_SmAl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmAl3\n_chemical_formula_sum 'Sm2 Al6'\n_cell_volume 164.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.33 0.67 0.75 1.0\n Al Al1 6 0.14 0.29 0.25 1.0\n", + "cif_p1": "data_SmAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl3\n_chemical_formula_sum 'Sm2 Al6'\n_cell_volume 164.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.67 0.33 0.25 1.0\n Sm Sm1 1 0.33 0.67 0.75 1.0\n Al Al2 1 0.86 0.14 0.75 1.0\n Al Al3 1 0.14 0.29 0.25 1.0\n Al Al4 1 0.71 0.86 0.25 1.0\n Al Al5 1 0.14 0.86 0.25 1.0\n Al Al6 1 0.86 0.71 0.75 1.0\n Al Al7 1 0.29 0.14 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 4.4\nAl 1 3.1 2 100\nAl 2 3.1 1 47 3 -127\nAl 2 3.1 1 47 4 -105\nAl 2 3.1 4 71 5 76\nAl 5 2.8 1 62 2 64\nAl 4 2.8 1 62 2 -64", + "mbid": "mb-log-kvrh-03295", + "atom_sequences": "Sm Sm Al Al Al Al Al Al", + "atom_sequences_plusplus": "Sm Sm Al Al Al Al Al Al 6.41 6.41 4.62 90 90 120", + "crystal_text_llm": "6.4 6.4 4.6\n90 90 119\nSm\n0.67 0.33 0.25\nSm\n0.33 0.67 0.75\nAl\n0.86 0.14 0.75\nAl\n0.14 0.29 0.25\nAl\n0.71 0.86 0.25\nAl\n0.14 0.86 0.25\nAl\n0.86 0.71 0.75\nAl\n0.29 0.14 0.75", + "slices": "Sm Sm Al Al Al Al Al Al 0 7 o o - 0 7 o o o 0 3 o o o 0 3 + o o 0 5 o - o 0 5 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 2 o o o 0 6 o o - 0 6 o o o 1 3 o o o 1 3 o o + 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 6 - o o 1 6 o o o 1 4 o o o 1 4 o o + 2 4 o - o 2 4 o - + 2 6 o - o 2 3 + o o 2 3 + o + 2 7 + o o 3 4 - - o 3 7 o o - 3 7 o o o 3 5 o - o 4 6 o o - 4 6 o o o 4 5 + o o 5 6 - o - 5 6 - o o 5 7 o + - 5 7 o + o 6 7 + + o " + }, + { + "local_env": "Pm-3m\nCa (1a) [Pd][Ca][Pd][Ca][Pd][Ca][Pd]1[Ca][Pd]2[Ca][Pd]([Ca]1)[Ca]2.[Pd].[Pd]\nPd (1b) [Pd][Ca][Pd]([Ca][Pd]1[Ca][Pd][Ca]1)[Ca][Pd]1[Ca][Pd]([Ca]1)[Ca][Pd]", + "composition": "CaPd", + "cif_symmetrized": "data_CaPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaPd\n_chemical_formula_sum 'Ca1 Pd1'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd\n_chemical_formula_sum 'Ca1 Pd1'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nPd 1 3.1", + "mbid": "mb-log-kvrh-03307", + "atom_sequences": "Ca Pd", + "atom_sequences_plusplus": "Ca Pd 3.53 3.53 3.53 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nCa\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Ca Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-6m2\nW (1a) [C][W]([C])([C])([C])([C])[C]\nC (1f) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[C@]562", + "composition": "CW", + "cif_symmetrized": "data_WC\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n C C1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.0 0.0 0.0 1.0\n C C0 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "W\nC 1 2.2", + "mbid": "mb-log-kvrh-03308", + "atom_sequences": "W C", + "atom_sequences_plusplus": "W C 2.93 2.93 2.85 90 90 120", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 120\nW\n0.00 0.00 0.00\nC\n0.67 0.33 0.50", + "slices": "W C 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [Hg]12[Y@]34[Hg]5[Y@@]61[Hg@@]17[Y@]85[Hg@@]53[Y]39%101[Hg@@]14[Y@@]42[Hg@@]63[Y@@]27[Hg@@]94[Y@]51[Hg@]8%102\nHg (1b) [Y@]123[Hg@]45[Y]6783[Hg@@]31[Y]19%10%11[Y]%12%13%143[Hg@@]32[Y]2%15%164[Y]4%1756[Hg@]71[Y]15%11([Y]%1232([Hg@@]%16%171)[Hg@]%10%145)[Hg]89%13%154", + "composition": "HgY", + "cif_symmetrized": "data_YHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YHg\n_chemical_formula_sum 'Y1 Hg1'\n_cell_volume 52.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHg\n_chemical_formula_sum 'Y1 Hg1'\n_cell_volume 52.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nHg 1 3.2", + "mbid": "mb-log-kvrh-03309", + "atom_sequences": "Y Hg", + "atom_sequences_plusplus": "Y Hg 3.73 3.73 3.73 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", + "slices": "Y Hg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-6m2\nS (1b) [Ti@@]123[Ti@@]45[Ti@@]62S2734[Ti@@]31[Ti@@]52[Ti@@]673\nTi (1e) [S][Ti]([S])([S])([S])([S])[S]", + "composition": "STi", + "cif_symmetrized": "data_TiS\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.0 1.0\n S S1 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 1.0 0.0 1.0\n S S1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ti\nS 1 2.5", + "mbid": "mb-log-kvrh-03318", + "atom_sequences": "Ti S", + "atom_sequences_plusplus": "Ti S 3.27 3.27 3.22 90 90 120", + "crystal_text_llm": "3.3 3.3 3.2\n90 90 120\nTi\n1.00 1.00 0.00\nS\n0.33 0.67 0.50", + "slices": "Ti S 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 1 + + - 0 1 + + o " + }, + { + "local_env": "Pm-3m\nZr (1a) [Co]12[Zr@]34[Co@]56[Zr@]72[Co@@]28[Zr@@]91[Co@@]14[Zr]4%1062[Co@@]23[Zr@]35[Co@@]7%10[Zr@]58[Co@@]94[Zr@@]12[Co]35\nCo (1b) [Co@]123[Zr]4567[Zr]89%101[Zr]1%11%123[Zr]3%1324[Co]2581[Zr]1458[Co@]63[Zr]365[Co@@]%12%13[Zr@]53[Co@@]%10%11[Zr]24([Co@@]791)[Co@]865", + "composition": "CoZr", + "cif_symmetrized": "data_ZrCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrCo\n_chemical_formula_sum 'Zr1 Co1'\n_cell_volume 32.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ZrCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo\n_chemical_formula_sum 'Zr1 Co1'\n_cell_volume 32.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Zr\nCo 1 2.8", + "mbid": "mb-log-kvrh-03320", + "atom_sequences": "Zr Co", + "atom_sequences_plusplus": "Zr Co 3.19 3.19 3.19 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Zr Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nTm (2c) [Tm]1234[Tm]567[Tm]891[Tm]1%1045[Tm]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@]48[Tm@@]9%12[Tm]154[Tm]%10%1123", + "composition": "Tm2", + "cif_symmetrized": "data_Tm\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm2\n_cell_volume 60.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm2\n_cell_volume 60.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.33 0.67 0.25 1.0\n Tm Tm1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Tm\nTm 1 3.4", + "mbid": "mb-log-kvrh-03336", + "atom_sequences": "Tm Tm", + "atom_sequences_plusplus": "Tm Tm 3.56 3.56 5.51 90 90 120", + "crystal_text_llm": "3.6 3.6 5.5\n90 90 119\nTm\n0.33 0.67 0.25\nTm\n0.67 0.33 0.75", + "slices": "Tm Tm 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [Ti]1234[Zn]56[Ti]7892[Zn]21[Ti]1%10%113[Ti]3%1282[Zn]2891[Ti]1945[Ti]4672[Zn]29[Ti]5%1181[Zn]%103[Ti]%12425\nTi (2e) [Zn]12[Ti@]34[Zn]5[Ti]6781[Zn]1[Ti@]95[Ti@]53[Ti@@]34[Ti@@]42[Zn]6[Ti@@]21[Ti]795[Ti]8342", + "composition": "Ti2Zn", + "cif_symmetrized": "data_Ti2Zn\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Zn\n_chemical_formula_sum 'Ti4 Zn2'\n_cell_volume 97.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 5.81\n_cell_angle_alpha 105.0\n_cell_angle_beta 105.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Zn\n_chemical_formula_sum 'Ti2 Zn1'\n_cell_volume 48.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.66 0.66 0.33 1.0\n Ti Ti1 1 0.34 0.34 0.67 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nZn 1 2.8 2 81", + "mbid": "mb-log-kvrh-03343", + "atom_sequences": "Ti Ti Zn", + "atom_sequences_plusplus": "Ti Ti Zn 3.01 3.01 5.81 105 105 90", + "crystal_text_llm": "3.0 3.0 5.8\n104 104 90\nTi\n0.66 0.66 0.33\nTi\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00", + "slices": "Ti Ti Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Pr]456[Pr]781[Cd@@]14[Pr@]49[Cd@]%108[Pr]8%11%122[Pr]2%13%143[Cd@]35[Pr]5%15%16%14[Cd]6782[Pr]%10%12%15([Cd@@]%11%135)[Cd@]9%16[Pr@@]143\nPr (1b) [Cd]12[Pr@]34[Cd]5[Pr@@]67[Cd@]84[Pr@@]41[Cd@]16[Pr]69%108[Cd@]83[Pr@@]32[Cd@]46[Pr@@]21[Cd@]93[Pr@@]58[Cd@@]7%102", + "composition": "CdPr", + "cif_symmetrized": "data_PrCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrCd\n_chemical_formula_sum 'Pr1 Cd1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrCd\n_chemical_formula_sum 'Pr1 Cd1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nCd 1 3.4", + "mbid": "mb-log-kvrh-03357", + "atom_sequences": "Pr Cd", + "atom_sequences_plusplus": "Pr Cd 3.89 3.89 3.89 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Pr Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nPd (1a) [Pd]12345[Tm]6789[Tm]%10%11%122[Pd@@]27[Tm]7%131[Tm@]12[Pd@@]28[Tm]8%1436[Pd@@]9%10[Tm]36%128[Tm]895([Tm]42([Pd@]718)[Pd@@]%1469)[Pd@@]%11%133\nTm (1b) [Pd]12[Tm@]34[Pd]5[Tm@]61[Pd@]17[Tm@@]85[Pd@]53[Tm]39%101[Pd@]14[Tm@@]42[Pd@]63[Tm@@]27[Pd@]94[Tm@@]51[Pd@@]8%102", + "composition": "PdTm", + "cif_symmetrized": "data_TmPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmPd\n_chemical_formula_sum 'Tm1 Pd1'\n_cell_volume 41.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPd\n_chemical_formula_sum 'Tm1 Pd1'\n_cell_volume 41.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tm\nPd 1 3.0", + "mbid": "mb-log-kvrh-03360", + "atom_sequences": "Tm Pd", + "atom_sequences_plusplus": "Tm Pd 3.47 3.47 3.47 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nTm\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00", + "slices": "Tm Pd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nPt (2a) [Pt@]123[Zn@]45[Zn]673[Pt@@]38[Zn@@]91[Zn]1%102[Pt@@]24[Zn]4%115[Pt]5%1261[Zn]139[Zn]%1025[Pt@@]%111[Zn]784%12\nZn (2d) [Zn]12345[Pt]678[Pt]9%104[Zn@]48[Pt]8%111[Pt]124[Zn@]29[Pt@]41[Pt]138[Zn@]7%11[Pt]356[Zn@@]41[Pt@@]%1023", + "composition": "Pt2Zn2", + "cif_symmetrized": "data_ZnPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZnPt\n_chemical_formula_sum 'Zn1 Pt1'\n_cell_volume 29.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPt\n_chemical_formula_sum 'Zn2 Pt2'\n_cell_volume 58.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nZn 1 2.9\nPt 1 2.7 2 58\nPt 1 2.7 2 58 3 -78", + "mbid": "mb-log-kvrh-03364", + "atom_sequences": "Zn Zn Pt Pt", + "atom_sequences_plusplus": "Zn Zn Pt Pt 3.55 4.07 4.07 90 90 90", + "crystal_text_llm": "3.5 4.1 4.1\n90 90 90\nZn\n0.50 0.50 0.00\nZn\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00", + "slices": "Pt Zn 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Immm\nTa (1a) [Pd]1234[Pd]567[Ta@@]83[Pd@]39[Pd@@]%102[Pd]2%111[Ta]1%1245[Pd]43%10[Ta@]3%11[Pd@@]62[Pd@]27[Pd]891[Pd]%12432\nPd (2i) [Pd]1234[Ta@@]56[Pd@]71[Pd@]18[Pd@@]96[Pd@@]65[Pd@@]52[Ta]2%103[Pd]3%11%124[Ta]712[Pd]1%10%11[Ta]653[Ta]89%121", + "composition": "Pd2Ta", + "cif_symmetrized": "data_TaPd2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.91\n_cell_length_b 3.87\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural TaPd2\n_chemical_formula_sum 'Ta2 Pd4'\n_cell_volume 95.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_TaPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.87\n_cell_length_c 4.9\n_cell_angle_alpha 113.27\n_cell_angle_beta 107.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPd2\n_chemical_formula_sum 'Ta1 Pd2'\n_cell_volume 47.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.34 0.34 0.67 1.0\n Pd Pd1 1 0.66 0.66 0.33 1.0\n", + "zmatrix": "Ta\nPd 1 2.9\nPd 1 2.8 2 60", + "mbid": "mb-log-kvrh-03380", + "atom_sequences": "Ta Pd Pd", + "atom_sequences_plusplus": "Ta Pd Pd 2.91 3.87 4.9 113 107 90", + "crystal_text_llm": "2.9 3.9 4.9\n113 107 90\nTa\n0.00 0.00 0.00\nPd\n0.34 0.34 0.67\nPd\n0.66 0.66 0.33", + "slices": "Ta Pd Pd 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Ga]1=[Ga][Ga]2[Sr][Ga]1[Ga]=[Ga]2.[Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Sr][Ga]1[Sr][Ga]2[Ga]1[Ga]([Sr]2)[Sr].[Sr].[Sr]", + "composition": "Ga2Sr", + "cif_symmetrized": "data_SrGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrGa2\n_chemical_formula_sum 'Sr1 Ga2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGa2\n_chemical_formula_sum 'Sr1 Ga2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sr\nGa 1 3.5\nGa 2 2.5 1 69", + "mbid": "mb-log-kvrh-03381", + "atom_sequences": "Sr Ga Ga", + "atom_sequences_plusplus": "Sr Ga Ga 4.36 4.36 4.82 90 90 120", + "crystal_text_llm": "4.4 4.4 4.8\n90 90 119\nSr\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Sr Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P4/mmm\nPd (1a) [PdH4]\nH (1c) [Li][Pd]1[Pd][Pd][Pd]1.[LiH]\nLi (1d) [H].[LiH]", + "composition": "HLiPd", + "cif_symmetrized": "data_LiHPd\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.81\n_cell_length_b 2.81\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural LiHPd\n_chemical_formula_sum 'Li1 H1 Pd1'\n_cell_volume 30.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n H H2 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_LiHPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81\n_cell_length_b 2.81\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHPd\n_chemical_formula_sum 'Li1 H1 Pd1'\n_cell_volume 30.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nH 1 2.0\nPd 2 2.0 1 90", + "mbid": "mb-log-kvrh-03382", + "atom_sequences": "Li H Pd", + "atom_sequences_plusplus": "Li H Pd 2.81 2.81 3.92 90 90 90", + "crystal_text_llm": "2.8 2.8 3.9\n90 90 90\nLi\n0.50 0.50 0.50\nH\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", + "slices": "Li H Pd 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "I4/mmm\nCa (1a) [N][Ca][N].N#N.N#N.N#N.N#N\nN (2e) N#N", + "composition": "CaN2", + "cif_symmetrized": "data_CaN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CaN2\n_chemical_formula_sum 'Ca2 N4'\n_cell_volume 78.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n N N1 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_CaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.93\n_cell_angle_alpha 117.43\n_cell_angle_beta 117.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN2\n_chemical_formula_sum 'Ca1 N2'\n_cell_volume 39.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N1 1 0.61 0.61 0.21 1.0\n N N2 1 0.39 0.39 0.79 1.0\n", + "zmatrix": "Ca\nN 1 2.6\nN 1 2.4 2 76", + "mbid": "mb-log-kvrh-03383", + "atom_sequences": "Ca N N", + "atom_sequences_plusplus": "Ca N N 3.62 3.62 3.93 117 117 90", + "crystal_text_llm": "3.6 3.6 3.9\n117 117 90\nCa\n0.00 0.00 0.00\nN\n0.61 0.61 0.21\nN\n0.39 0.39 0.79", + "slices": "Ca N N 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "I4/mmm\nSc (1a) [Cu]1[Cu]2[Cu]34[Cu][Cu]5[Cu]61[Cu]1[Sc]725([Cu]6[Cu]37)[Cu]41\nCu (2e) [Cu]12[Sc@]34[Cu]5[Cu]6782[Sc]291[Cu@@]1%10[Sc@]2([Cu]36)[Sc@@]%10([Cu]47)[Sc]5891", + "composition": "Cu2Sc", + "cif_symmetrized": "data_ScCu2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 8.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ScCu2\n_chemical_formula_sum 'Sc2 Cu4'\n_cell_volume 91.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_ScCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 4.8\n_cell_angle_alpha 110.14\n_cell_angle_beta 110.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu2\n_chemical_formula_sum 'Sc1 Cu2'\n_cell_volume 45.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.67 0.67 0.34 1.0\n Cu Cu2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Sc\nCu 1 2.7\nCu 2 2.7 1 61", + "mbid": "mb-log-kvrh-03387", + "atom_sequences": "Sc Cu Cu", + "atom_sequences_plusplus": "Sc Cu Cu 3.3 3.3 4.8 110 110 90", + "crystal_text_llm": "3.3 3.3 4.8\n110 110 90\nSc\n0.00 0.00 0.00\nCu\n0.67 0.67 0.34\nCu\n0.33 0.33 0.66", + "slices": "Sc Cu Cu 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "R-3m\nCa (1a) [Ge][Ge]([Ge][Ca][Ge][Ge]([Ge])[Ge])[Ge]\nGe (2c) [Ca][Ge][Ge@@]12[Ca][Ge]2[Ca][Ge]1[Ca]", + "composition": "CaGe2", + "cif_symmetrized": "data_CaGe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 15.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaGe2\n_chemical_formula_sum 'Ca3 Ge6'\n_cell_volume 220.02\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n Ge Ge1 6 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_CaGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.75\n_cell_angle_alpha 69.59\n_cell_angle_beta 69.59\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGe2\n_chemical_formula_sum 'Ca1 Ge2'\n_cell_volume 73.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.8 0.8 0.61 1.0\n Ge Ge2 1 0.2 0.2 0.39 1.0\n", + "zmatrix": "Ca\nGe 1 7.6\nGe 1 3.1 2 17", + "mbid": "mb-log-kvrh-03388", + "atom_sequences": "Ca Ge Ge", + "atom_sequences_plusplus": "Ca Ge Ge 4.01 4.01 5.75 69 69 60", + "crystal_text_llm": "4.0 4.0 5.8\n69 69 60\nCa\n0.00 0.00 0.00\nGe\n0.80 0.80 0.61\nGe\n0.20 0.20 0.39", + "slices": "Ca Ge Ge 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "I4/mmm\nAl (1a) [Al]123[Tc]456[Tc]7891[Tc]1%10%112[Tc]2%1234[Al]3491[Tc]19%136[Al]57[Tc]5831[Tc]13%11[Al]%102[Tc]%12491[Al]%1353\nTc (2e) [Al]1[Tc@]23[Al][Tc@]45[Tc]673[Tc]382[Tc@@]21[Al]1[Tc]9%1068[Tc]632[Tc]479[Tc@]16[Al]5%10", + "composition": "AlTc2", + "cif_symmetrized": "data_AlTc2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 9.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural AlTc2\n_chemical_formula_sum 'Al2 Tc4'\n_cell_volume 85.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.0 1.0\n Tc Tc1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_AlTc2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 5.22\n_cell_angle_alpha 106.65\n_cell_angle_beta 106.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTc2\n_chemical_formula_sum 'Al1 Tc2'\n_cell_volume 42.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.67 0.67 0.34 1.0\n Tc Tc2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Al\nTc 1 2.7\nTc 2 2.6 1 74", + "mbid": "mb-log-kvrh-03395", + "atom_sequences": "Al Tc Tc", + "atom_sequences_plusplus": "Al Tc Tc 2.99 2.99 5.22 106 106 90", + "crystal_text_llm": "3.0 3.0 5.2\n106 106 90\nAl\n0.00 0.00 0.00\nTc\n0.67 0.67 0.34\nTc\n0.33 0.33 0.66", + "slices": "Al Tc Tc 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "Immm\nMo (1a) [Pt@@]123[Pt@]45[Pt@]61[Mo]178[Pt]9%102[Pt]2%113[Mo]3%124[Pt]4%135[Pt]61([Mo]8%10234)[Pt@]1%13[Pt@@]79[Pt@]%11%121\nPt (2i) [Pt]1234[Pt@@]56[Mo]783[Pt]39%104[Mo]4%112[Pt@]21[Mo@@]15[Pt@@]56[Mo]689[Pt]734[Mo@@]3%11[Pt@]21[Pt]%10563", + "composition": "MoPt2", + "cif_symmetrized": "data_MoPt2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.77\n_cell_length_b 4.0\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural MoPt2\n_chemical_formula_sum 'Mo2 Pt4'\n_cell_volume 92.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 4.0\n_cell_length_c 4.85\n_cell_angle_alpha 114.38\n_cell_angle_beta 106.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPt2\n_chemical_formula_sum 'Mo1 Pt2'\n_cell_volume 46.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.66 0.66 0.33 1.0\n Pt Pt2 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Mo\nPt 1 2.8\nPt 1 2.8 2 61", + "mbid": "mb-log-kvrh-03402", + "atom_sequences": "Mo Pt Pt", + "atom_sequences_plusplus": "Mo Pt Pt 2.77 4.0 4.85 114 106 90", + "crystal_text_llm": "2.8 4.0 4.8\n114 106 90\nMo\n0.00 0.00 0.00\nPt\n0.66 0.66 0.33\nPt\n0.34 0.34 0.67", + "slices": "Mo Pt Pt 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 0 + o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [N][Sr][N].N#N.N#N.N#N.N#N\nN (2e) N#N", + "composition": "N2Sr", + "cif_symmetrized": "data_SrN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SrN2\n_chemical_formula_sum 'Sr2 N4'\n_cell_volume 93.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n N N1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_SrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.17\n_cell_angle_alpha 117.64\n_cell_angle_beta 117.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrN2\n_chemical_formula_sum 'Sr1 N2'\n_cell_volume 46.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N1 1 0.4 0.4 0.8 1.0\n N N2 1 0.6 0.6 0.2 1.0\n", + "zmatrix": "Sr\nN 1 2.5\nN 1 2.8 2 77", + "mbid": "mb-log-kvrh-03404", + "atom_sequences": "Sr N N", + "atom_sequences_plusplus": "Sr N N 3.86 3.86 4.17 117 117 90", + "crystal_text_llm": "3.9 3.9 4.2\n117 117 90\nSr\n0.00 0.00 0.00\nN\n0.40 0.40 0.80\nN\n0.60 0.60 0.20", + "slices": "Sr N N 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ir@]123[Ir@]45[Ir@]63[Ir]378[Ir@@]92[Ir@]21[Ir@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nB (1b) [Ir][B]1([Ir])[Ir][Ir][Ir][Ir]1\nIr (3c) [B][Ir][B]", + "composition": "BIr3Sc", + "cif_symmetrized": "data_ScBIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScBIr3\n_chemical_formula_sum 'Sc1 B1 Ir3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScBIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBIr3\n_chemical_formula_sum 'Sc1 B1 Ir3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n Ir Ir4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nB 1 3.6\nIr 2 2.1 1 55\nIr 2 2.1 3 90 1 45\nIr 2 2.1 3 90 1 -45", + "mbid": "mb-log-kvrh-03413", + "atom_sequences": "Sc B Ir Ir Ir", + "atom_sequences_plusplus": "Sc B Ir Ir Ir 4.15 4.15 4.15 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Sc B Ir Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nU (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@@]92[Rh@@]21[Rh@@]14[Rh]4%105[Rh]567[U]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]1234[U@]56[Rh]783[Rh]39%104[Rh]4%11%12[U@]%131[Rh@]12[Rh@]27[U]3%111[Rh]1%10%12[Rh@@]6([Rh@@]54%13)[U]8921", + "composition": "Rh3U", + "cif_symmetrized": "data_URh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural URh3\n_chemical_formula_sum 'U1 Rh3'\n_cell_volume 65.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_URh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural URh3\n_chemical_formula_sum 'U1 Rh3'\n_cell_volume 65.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "U\nRh 1 2.9\nRh 2 2.9 1 60\nRh 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-03416", + "atom_sequences": "U Rh Rh Rh", + "atom_sequences_plusplus": "U Rh Rh Rh 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "U Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3m\nEr (1a) [Te][Er]([Te])([Te])([Te])([Te])[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Er][Te][Er].[Er].[Tl].[Tl].[Tl]", + "composition": "ErTe2Tl", + "cif_symmetrized": "data_ErTlTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 24.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ErTlTe2\n_chemical_formula_sum 'Er3 Tl3 Te6'\n_cell_volume 419.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.0 0.0 1.0\n Tl Tl1 3 -0.0 -0.0 0.5 1.0\n Te Te2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_ErTlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.59\n_cell_angle_alpha 75.01\n_cell_angle_beta 75.01\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTlTe2\n_chemical_formula_sum 'Er1 Tl1 Te2'\n_cell_volume 139.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Te Te2 1 0.74 0.74 0.79 1.0\n Te Te3 1 0.26 0.26 0.21 1.0\n", + "zmatrix": "Er\nTl 1 6.6\nTe 2 3.5 1 176\nTe 1 3.1 2 5 3 180", + "mbid": "mb-log-kvrh-03421", + "atom_sequences": "Er Tl Te Te", + "atom_sequences_plusplus": "Er Tl Te Te 4.44 4.44 8.59 75 75 60", + "crystal_text_llm": "4.4 4.4 8.6\n75 75 60\nEr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nTe\n0.74 0.74 0.79\nTe\n0.26 0.26 0.21", + "slices": "Er Tl Te Te 0 2 - - - 0 2 o - - 0 2 - o - 0 3 o - o 0 3 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Cmcm\nAu (2c) [Au]123[Tm]456[Tm]781[Tm]192[Tm]234[Au]34%101[Tm]1%115[Au]673[Tm]841[Tm]92%10%11\nTm (2c) [Au][Tm]123([Au]4[Tm]5[Au]1[Au]45)[Au]1[Au]43[Au]2[Tm]14", + "composition": "Au2Tm2", + "cif_symmetrized": "data_TmAu\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.65\n_cell_length_b 10.95\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmAu\n_chemical_formula_sum 'Tm4 Au4'\n_cell_volume 185.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.14 0.75 1.0\n Au Au1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_TmAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 4.64\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAu\n_chemical_formula_sum 'Tm2 Au2'\n_cell_volume 92.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.86 0.75 0.72 1.0\n Tm Tm1 1 0.14 0.25 0.28 1.0\n Au Au2 1 0.59 0.75 0.18 1.0\n Au Au3 1 0.41 0.25 0.82 1.0\n", + "zmatrix": "Tm\nTm 1 3.8\nAu 1 3.0 2 51\nAu 2 3.0 1 51 3 180", + "mbid": "mb-log-kvrh-03423", + "atom_sequences": "Tm Tm Au Au", + "atom_sequences_plusplus": "Tm Tm Au Au 3.65 4.64 5.77 90 108 90", + "crystal_text_llm": "3.6 4.6 5.8\n90 108 90\nTm\n0.86 0.75 0.72\nTm\n0.14 0.25 0.28\nAu\n0.59 0.75 0.18\nAu\n0.41 0.25 0.82", + "slices": "Tm Tm Au Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o o - 2 3 o + - " + }, + { + "local_env": "Cmcm\nNi (2c) [Sm]123[Sm]456[Sm]783[Sm]392[Sm]2%101[Sm]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Sm]89%1254\nSm (2c) [Sm]12[Sm]3[Ni]42[Sm]2[Sm]4[Ni]4[Ni]5[Ni]1[Sm]1645[Ni]3[Ni]1[Ni]26", + "composition": "Ni2Sm2", + "cif_symmetrized": "data_SmNi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.76\n_cell_length_b 10.43\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SmNi\n_chemical_formula_sum 'Sm4 Ni4'\n_cell_volume 168.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.14 0.75 1.0\n Ni Ni1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_SmNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 4.3\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmNi\n_chemical_formula_sum 'Sm2 Ni2'\n_cell_volume 84.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.14 0.75 0.72 1.0\n Sm Sm1 1 0.86 0.25 0.28 1.0\n Ni Ni2 1 0.43 0.75 0.15 1.0\n Ni Ni3 1 0.57 0.25 0.85 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nNi 2 2.9 1 53\nNi 1 2.9 2 53 3 180", + "mbid": "mb-log-kvrh-03424", + "atom_sequences": "Sm Sm Ni Ni", + "atom_sequences_plusplus": "Sm Sm Ni Ni 3.76 4.3 5.54 90 70 90", + "crystal_text_llm": "3.8 4.3 5.5\n90 70 90\nSm\n0.14 0.75 0.72\nSm\n0.86 0.25 0.28\nNi\n0.43 0.75 0.15\nNi\n0.57 0.25 0.85", + "slices": "Sm Sm Ni Ni 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "R-3m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nSc (1b) [S][Sc]([S])([S])([S])([S])[S]\nS (2c) [Li]S([Sc])([Sc])([Sc])([Li])[Li]", + "composition": "LiS2Sc", + "cif_symmetrized": "data_LiScS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 18.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiScS2\n_chemical_formula_sum 'Li3 Sc3 S6'\n_cell_volume 215.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Sc Sc1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiScS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 6.44\n_cell_angle_alpha 73.36\n_cell_angle_beta 73.36\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScS2\n_chemical_formula_sum 'Li1 Sc1 S2'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Li\nSc 1 5.2\nS 2 2.6 1 1\nS 2 2.6 3 180 1 98", + "mbid": "mb-log-kvrh-03435", + "atom_sequences": "Li Sc S S", + "atom_sequences_plusplus": "Li Sc S S 3.69 3.69 6.44 73 73 60", + "crystal_text_llm": "3.7 3.7 6.4\n73 73 59\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", + "slices": "Li Sc S S 0 3 - - - 0 3 o - - 0 3 - o - 0 2 o - o 0 2 - o o 0 2 o o o 1 2 o o o 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Cmcm\nZn (2c) [Ca]1[Zn]234[Ca][Zn]561[Zn]4([Ca]2)([Ca]3)([Ca]5)[Ca]6.[Ca]\nCa (2c) [Zn]1[Zn][Ca][Zn]2([Ca][Zn]1)[Ca][Zn]1[Ca][Zn]([Ca]2)[Zn]1", + "composition": "Ca2Zn2", + "cif_symmetrized": "data_CaZn\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.32\n_cell_length_b 11.43\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaZn\n_chemical_formula_sum 'Ca4 Zn4'\n_cell_volume 214.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.15 0.25 1.0\n Zn Zn1 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_CaZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.34\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn\n_chemical_formula_sum 'Ca2 Zn2'\n_cell_volume 107.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.85 0.25 0.71 1.0\n Ca Ca1 1 0.15 0.75 0.29 1.0\n Zn Zn2 1 0.57 0.25 0.13 1.0\n Zn Zn3 1 0.43 0.75 0.87 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nZn 2 3.2 1 55\nZn 1 3.2 2 55 3 180", + "mbid": "mb-log-kvrh-03438", + "atom_sequences": "Ca Ca Zn Zn", + "atom_sequences_plusplus": "Ca Ca Zn Zn 4.32 4.34 6.11 90 110 90", + "crystal_text_llm": "4.3 4.3 6.1\n90 110 90\nCa\n0.85 0.25 0.71\nCa\n0.15 0.75 0.29\nZn\n0.57 0.25 0.13\nZn\n0.43 0.75 0.87", + "slices": "Ca Ca Zn Zn 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o - - 2 3 o o - " + }, + { + "local_env": "P6_3/mmc\nN (2b) [B]N([B])[B]\nB (2c) [N]B([N])[N]", + "composition": "B2N2", + "cif_symmetrized": "data_BN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 45.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.33 0.67 0.25 1.0\n N N1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 45.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.67 0.33 0.75 1.0\n B B1 1 0.33 0.67 0.25 1.0\n N N2 1 0.0 1.0 0.75 1.0\n N N3 1 1.0 0.0 0.25 1.0\n", + "zmatrix": "B\nB 1 4.4\nN 1 2.9 2 71\nN 2 2.9 1 71 3 -180", + "mbid": "mb-log-kvrh-03469", + "atom_sequences": "B B N N", + "atom_sequences_plusplus": "B B N N 2.51 2.51 8.27 90 90 120", + "crystal_text_llm": "2.5 2.5 8.3\n90 90 119\nB\n0.67 0.33 0.75\nB\n0.33 0.67 0.25\nN\n0.00 1.00 0.75\nN\n1.00 0.00 0.25", + "slices": "B B N N 0 2 o - o 0 2 + - o 0 2 + o o 1 3 - o o 1 3 - + o 1 3 o + o " + }, + { + "local_env": "Cmcm\nNb (2c) B12B3[Nb]4562B1[Nb@@]12[Nb@@]73[B@@]31[Nb@@]17B6B4B5[Nb@@]231\nB (2c) [Nb@@]123[Nb]456[Nb]781[Nb]192[Nb]234[B@]31[B@]15[Nb]467[B@]83[Nb]9214", + "composition": "B2Nb2", + "cif_symmetrized": "data_NbB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.32\n_cell_length_b 8.78\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NbB\n_chemical_formula_sum 'Nb4 B4'\n_cell_volume 92.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.15 0.75 1.0\n B B1 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_NbB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.32\n_cell_length_c 4.69\n_cell_angle_alpha 110.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbB\n_chemical_formula_sum 'Nb2 B2'\n_cell_volume 46.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.15 0.29 1.0\n Nb Nb1 1 0.25 0.85 0.71 1.0\n B B2 1 0.75 0.44 0.88 1.0\n B B3 1 0.25 0.56 0.12 1.0\n", + "zmatrix": "Nb\nNb 1 2.9\nB 2 2.4 1 57\nB 1 2.4 2 57 3 180", + "mbid": "mb-log-kvrh-03480", + "atom_sequences": "Nb Nb B B", + "atom_sequences_plusplus": "Nb Nb B B 3.18 3.32 4.69 110 90 90", + "crystal_text_llm": "3.2 3.3 4.7\n110 90 90\nNb\n0.75 0.15 0.29\nNb\n0.25 0.85 0.71\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12", + "slices": "Nb Nb B B 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P2_13\nGa (4a) [Ga]12[Pt]3456[Pt@]71[Ga]1[Pt]89%10[Pt]%11%1223[Ga]4[Pt]2319[Ga]7[Pt]12([Ga]5[Pt]6%111[Ga]8%12)[Ga]%103\nPt (4a) [Pt]1[Ga]2[Pt@@]31[Ga][Pt@@]14[Ga]5[Pt]6782[Ga]3[Pt@]2([Ga]7[Pt]2[Ga]6[Pt]45)[Ga]18", + "composition": "Ga4Pt4", + "cif_symmetrized": "data_GaPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural GaPt\n_chemical_formula_sum 'Ga4 Pt4'\n_cell_volume 122.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.16 0.34 0.66 1.0\n Pt Pt1 4 0.14 0.14 0.14 1.0\n", + "cif_p1": "data_GaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPt\n_chemical_formula_sum 'Ga4 Pt4'\n_cell_volume 122.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.66 0.16 0.34 1.0\n Ga Ga1 1 0.16 0.34 0.66 1.0\n Ga Ga2 1 0.34 0.66 0.16 1.0\n Ga Ga3 1 0.84 0.84 0.84 1.0\n Pt Pt4 1 0.36 0.86 0.64 1.0\n Pt Pt5 1 0.86 0.64 0.36 1.0\n Pt Pt6 1 0.64 0.36 0.86 1.0\n Pt Pt7 1 0.14 0.14 0.14 1.0\n", + "zmatrix": "Ga\nGa 1 3.1\nGa 2 3.1 1 60\nGa 1 4.3 2 69 3 77\nPt 3 2.6 4 34 2 63\nPt 1 2.6 4 34 3 63\nPt 2 2.6 4 34 1 63\nPt 1 2.8 2 56 3 -67", + "mbid": "mb-log-kvrh-03482", + "atom_sequences": "Ga Ga Ga Ga Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ga Ga Ga Ga Pt Pt Pt Pt 4.97 4.97 4.97 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nGa\n0.66 0.16 0.34\nGa\n0.16 0.34 0.66\nGa\n0.34 0.66 0.16\nGa\n0.84 0.84 0.84\nPt\n0.36 0.86 0.64\nPt\n0.86 0.64 0.36\nPt\n0.64 0.36 0.86\nPt\n0.14 0.14 0.14", + "slices": "Ga Ga Ga Ga Pt Pt Pt Pt 0 7 o o o 0 7 + o o 0 2 o - o 0 2 o o o 0 4 o - o 0 6 o o - 0 6 o o o 0 1 o o o 0 1 + o o 0 3 o - - 0 3 o - o 0 5 o - o 0 5 o o o 1 7 o o o 1 7 o o + 1 3 - - o 1 3 - o o 1 5 - o o 1 6 - o o 1 6 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 2 o o + 2 7 o o o 2 7 o + o 2 5 - o o 2 5 o o o 2 3 - o - 2 3 o o - 2 6 o o - 2 4 o o - 2 4 o o o 3 6 o o o 3 6 o + o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o o + 3 7 + + + 4 5 - o o 4 5 o o o 4 7 o + o 4 7 o + + 4 6 o o o 4 6 o + o 5 6 o o - 5 6 o o o 5 7 + o o 5 7 + + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "R-3m\nTb (1a) [S][Tb]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Tb])([Tb])([Tb])([Na])[Na]", + "composition": "NaS2Tb", + "cif_symmetrized": "data_NaTbS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 19.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaTbS2\n_chemical_formula_sum 'Na3 Tb3 S6'\n_cell_volume 277.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Tb Tb1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaTbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.04\n_cell_angle_alpha 73.44\n_cell_angle_beta 73.44\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTbS2\n_chemical_formula_sum 'Na1 Tb1 S2'\n_cell_volume 92.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tb Tb1 1 0.0 0.0 0.0 1.0\n S S2 1 0.26 0.26 0.23 1.0\n S S3 1 0.74 0.74 0.77 1.0\n", + "zmatrix": "Na\nTb 1 5.7\nS 2 2.8 1 2\nS 1 2.9 3 180 2 -131", + "mbid": "mb-log-kvrh-03485", + "atom_sequences": "Na Tb S S", + "atom_sequences_plusplus": "Na Tb S S 4.01 4.01 7.04 73 73 60", + "crystal_text_llm": "4.0 4.0 7.0\n73 73 60\nNa\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nS\n0.26 0.26 0.23\nS\n0.74 0.74 0.77", + "slices": "Na Tb S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nTi (1a) [Ir]1234[Ir]567[Ir]891[Ti]1%1045[Ir]45%11[Ir@@]%122[Ir@]23[Ir@@]37[Ir@]76[Ir@]8([Ir@@]94%12)[Ir]%10%117[Ir]1523\nIr (3c) [Ir@]123[Ir@@]45[Ti]672[Ir]289%10[Ir]%11%121[Ti]132[Ir]27%10[Ir@]36[Ti@@]64[Ir]58%11[Ti]49%12[Ir@@]12[Ir@@]364", + "composition": "Ir3Ti", + "cif_symmetrized": "data_TiIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiIr3\n_chemical_formula_sum 'Ti1 Ir3'\n_cell_volume 58.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIr3\n_chemical_formula_sum 'Ti1 Ir3'\n_cell_volume 58.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nIr 1 2.7\nIr 2 2.7 1 60\nIr 2 2.7 1 60 3 -71", + "mbid": "mb-log-kvrh-03489", + "atom_sequences": "Ti Ir Ir Ir", + "atom_sequences_plusplus": "Ti Ir Ir Ir 3.88 3.88 3.88 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Ti Ir Ir Ir 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Al]12[Au]3[Al]456[Au]781[Ti]19%104[Ti]4%11%128[Au@]82[Al@]23[Ti]3%1359[Au@]56[Al@]74[Au@@]4%12[Al]1%118[Au]%1023[Al@@]%1354\nAl (2c) [Ti]1234[Au@]56[Al]7892[Au]2%103[Ti@]31[Au]147[Ti@]45[Au]579[Ti@]62[Ti@]%105[Au@@]83[Ti@@]147\nAu (2d) [Al]1234[Ti@]56[Ti@@]71[Al]186[Au]69%103[Ti]3%114[Ti@@]42[Al@]79[Ti@]28[Al]%10%114[Ti@@]12[Al@]563", + "composition": "Al2Au2Ti2", + "cif_symmetrized": "data_TiAlAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiAlAu\n_chemical_formula_sum 'Ti2 Al2 Au2'\n_cell_volume 99.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.25 1.0\n Au Au2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiAlAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlAu\n_chemical_formula_sum 'Ti2 Al2 Au2'\n_cell_volume 99.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Al Al0 1 0.33 0.67 0.25 1.0\n Al Al1 1 0.67 0.33 0.75 1.0\n Au Au4 1 0.33 0.67 0.75 1.0\n Au Au5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nAl 1 3.0 2 61\nAl 2 3.0 3 82 1 130\nAu 4 2.6 3 48 2 -90\nAu 3 2.6 4 48 1 -49", + "mbid": "mb-log-kvrh-03505", + "atom_sequences": "Ti Ti Al Al Au Au", + "atom_sequences_plusplus": "Ti Ti Al Al Au Au 4.46 4.46 5.77 90 90 120", + "crystal_text_llm": "4.5 4.5 5.8\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nAl\n0.33 0.67 0.25\nAl\n0.67 0.33 0.75\nAu\n0.33 0.67 0.75\nAu\n0.67 0.33 0.25", + "slices": "Ti Ti Al Al Au Au 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "I4/mmm\nSr (1a) [As]1[Ni][As][Ni][As][Ni][As]([Ni]1)[Sr][As]1[Ni][As][Ni][As][Ni][As][Ni]1\nNi (2d) [Sr]1[As]2[Sr][As]1[Ni@@]12[As]2[Sr][As]1[Sr]2\nAs (2e) [Sr][Ni][As]1[Ni][Sr][As]2[Sr][Ni]1[Sr]2.[Ni]", + "composition": "As2Ni2Sr", + "cif_symmetrized": "data_Sr(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(NiAs)2\n_chemical_formula_sum 'Sr2 Ni4 As4'\n_cell_volume 180.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Sr(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.96\n_cell_angle_alpha 110.47\n_cell_angle_beta 110.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(NiAs)2\n_chemical_formula_sum 'Sr1 Ni2 As2'\n_cell_volume 90.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.28 1.0\n As As3 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Sr\nNi 1 3.3\nNi 2 2.9 1 64\nAs 2 2.4 3 52 1 -82\nAs 3 2.4 2 52 4 -180", + "mbid": "mb-log-kvrh-03517", + "atom_sequences": "Sr Ni Ni As As", + "atom_sequences_plusplus": "Sr Ni Ni As As 4.17 4.17 5.96 110 110 90", + "crystal_text_llm": "4.2 4.2 6.0\n110 110 90\nSr\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.64 0.64 0.28\nAs\n0.36 0.36 0.72", + "slices": "Sr Ni Ni As As 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P-3m1\nEu (1a) [Bi][Eu]([Bi])([Bi])([Bi])([Bi])[Bi]\nMg (2d) [Bi][Mg][Bi]1[Mg][Bi][Mg][Bi][Mg]1\nBi (2d) [Mg][Bi]([Mg])[Mg].[Mg].[Eu].[Eu].[Eu]", + "composition": "Bi2EuMg2", + "cif_symmetrized": "data_Eu(MgBi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(MgBi)2\n_chemical_formula_sum 'Eu1 Mg2 Bi2'\n_cell_volume 159.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Mg Mg1 2 0.33 0.67 0.37 1.0\n Bi Bi2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Eu(MgBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(MgBi)2\n_chemical_formula_sum 'Eu1 Mg2 Bi2'\n_cell_volume 159.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.67 0.33 0.63 1.0\n Mg Mg2 1 0.33 0.67 0.37 1.0\n Bi Bi3 1 0.67 0.33 0.25 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Eu\nMg 1 5.7\nMg 2 3.4 1 45\nBi 3 3.0 2 55 1 -37\nBi 2 3.0 3 55 4 -180", + "mbid": "mb-log-kvrh-03519", + "atom_sequences": "Eu Mg Mg Bi Bi", + "atom_sequences_plusplus": "Eu Mg Mg Bi Bi 4.85 4.85 7.86 90 90 120", + "crystal_text_llm": "4.8 4.8 7.9\n89 90 120\nEu\n0.00 0.00 0.00\nMg\n0.67 0.33 0.63\nMg\n0.33 0.67 0.37\nBi\n0.67 0.33 0.25\nBi\n0.33 0.67 0.75", + "slices": "Eu Mg Mg Bi Bi 0 4 - - - 0 4 o o - 0 4 o - - 0 1 - - - 0 1 - o - 0 1 o o - 0 3 - - o 0 3 - o o 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 1 4 o - o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o + o 2 3 o o o 2 4 o o o " + }, + { + "local_env": "Immm\nCu (1d) [O][Cu]([O])([O])[O]\nO (2i) [Li]O[Li].[Cu][Cu].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", + "composition": "CuLi2O2", + "cif_symmetrized": "data_Li2CuO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.91\n_cell_length_b 3.71\n_cell_length_c 9.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Li2CuO2\n_chemical_formula_sum 'Li4 Cu2 O4'\n_cell_volume 100.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.29 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Li2CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.71\n_cell_length_c 5.2\n_cell_angle_alpha 110.9\n_cell_angle_beta 106.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuO2\n_chemical_formula_sum 'Li2 Cu1 O2'\n_cell_volume 50.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.58 1.0\n Li Li1 1 0.71 0.21 0.42 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n O O3 1 0.36 0.36 0.71 1.0\n O O4 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nCu 1 2.7 2 72\nO 1 2.0 2 52 3 132\nO 2 2.0 3 39 1 -68", + "mbid": "mb-log-kvrh-03524", + "atom_sequences": "Li Li Cu O O", + "atom_sequences_plusplus": "Li Li Cu O O 2.91 3.71 5.2 110 106 90", + "crystal_text_llm": "2.9 3.7 5.2\n110 106 90\nLi\n0.29 0.79 0.58\nLi\n0.71 0.21 0.42\nCu\n0.00 0.50 0.00\nO\n0.36 0.36 0.71\nO\n0.64 0.64 0.29", + "slices": "Li Li Cu O O 0 4 - o o 0 4 o o o 0 3 o + o 0 3 o o o 1 4 o o o 1 4 o - o 1 3 o o o 1 3 + o o 2 3 - o - 2 3 o o - 2 4 - o o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Rh@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Lu]489%10[Si@]%112[Rh@]2%12[Rh@@]%13%11[Si@@]39[Rh@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Lu][Si]56([Lu]2)[Rh]2784[Si]41([Lu][Si]8([Rh]32)([Lu]4)[Rh]6)[Rh]57\nSi (2e) [Lu]1[Si]234[Si]5671[Rh@]18[Lu@@]93[Lu]3%104[Lu@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "LuRh2Si2", + "cif_symmetrized": "data_Lu(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiRh)2\n_chemical_formula_sum 'Lu2 Si4 Rh4'\n_cell_volume 161.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.71\n_cell_angle_alpha 110.73\n_cell_angle_beta 110.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiRh)2\n_chemical_formula_sum 'Lu1 Si2 Rh2'\n_cell_volume 80.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 67\nRh 3 2.4 2 37 1 -90\nRh 2 2.4 3 37 4 180", + "mbid": "mb-log-kvrh-03527", + "atom_sequences": "Lu Si Si Rh Rh", + "atom_sequences_plusplus": "Lu Si Si Rh Rh 4.04 4.04 5.71 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Lu Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nBa (1a) [Cd]1[As][Cd][As]([Cd][As]1)[Ba][As]1[Cd][As][Cd][As][Cd]1\nAs (2d) [Ba]1[Cd]2[Ba][Cd]3[As]2[Cd]1[Ba]3.[Cd]\nCd (2d) [Cd]1[As][Cd]2[As][Cd][As]1[Cd][As]2", + "composition": "As2BaCd2", + "cif_symmetrized": "data_Ba(CdAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(CdAs)2\n_chemical_formula_sum 'Ba1 Cd2 As2'\n_cell_volume 142.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ba(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdAs)2\n_chemical_formula_sum 'Ba1 Cd2 As2'\n_cell_volume 142.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n As As0 1 0.67 0.33 0.74 1.0\n As As1 1 0.33 0.67 0.26 1.0\n", + "zmatrix": "Ba\nCd 1 3.9\nCd 2 3.3 1 100\nAs 3 2.8 2 55 1 143\nAs 2 2.8 3 55 1 37", + "mbid": "mb-log-kvrh-03530", + "atom_sequences": "Ba Cd Cd As As", + "atom_sequences_plusplus": "Ba Cd Cd As As 4.6 4.6 7.79 90 90 120", + "crystal_text_llm": "4.6 4.6 7.8\n90 90 119\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nAs\n0.67 0.33 0.74\nAs\n0.33 0.67 0.26", + "slices": "Ba Cd Cd As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P-3m1\nSr (1a) [Zn]1[P][Zn]P([Zn][P]1)[Sr]P1[Zn][P][Zn][P][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2\nP (2d) [Zn]P12([Sr])[Zn][Sr][Zn]2[Sr][Zn]1", + "composition": "P2SrZn2", + "cif_symmetrized": "data_Sr(ZnP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr(ZnP)2\n_chemical_formula_sum 'Sr1 Zn2 P2'\n_cell_volume 104.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Sr(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(ZnP)2\n_chemical_formula_sum 'Sr1 Zn2 P2'\n_cell_volume 104.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.37 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", + "zmatrix": "Sr\nZn 1 3.6\nZn 2 3.0 1 101\nP 3 2.5 2 54 1 144\nP 2 2.5 3 54 1 36", + "mbid": "mb-log-kvrh-03545", + "atom_sequences": "Sr Zn Zn P P", + "atom_sequences_plusplus": "Sr Zn Zn P P 4.11 4.11 7.13 90 90 120", + "crystal_text_llm": "4.1 4.1 7.1\n90 90 119\nSr\n0.00 0.00 0.00\nZn\n0.67 0.33 0.37\nZn\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", + "slices": "Sr Zn Zn P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P-3m1\nBa (1a) [Cd]1[P][Cd]P([Cd][P]1)[Ba]P1[Cd][P][Cd][P][Cd]1\nP (2d) [Ba]P123[Cd]4[Cd@@]52[Cd]1[Ba][Cd@]35[Ba]4\nCd (2d) [Cd]1[P][Cd]2345[P]1([Cd]2[P]5)[Cd]3[P]4", + "composition": "BaCd2P2", + "cif_symmetrized": "data_Ba(CdP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(CdP)2\n_chemical_formula_sum 'Ba1 Cd2 P2'\n_cell_volume 131.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Ba(CdP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdP)2\n_chemical_formula_sum 'Ba1 Cd2 P2'\n_cell_volume 131.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", + "zmatrix": "Ba\nCd 1 3.8\nCd 2 3.3 1 101\nP 3 2.7 2 55 1 144\nP 2 2.7 3 55 1 36", + "mbid": "mb-log-kvrh-03546", + "atom_sequences": "Ba Cd Cd P P", + "atom_sequences_plusplus": "Ba Cd Cd P P 4.46 4.46 7.63 90 90 120", + "crystal_text_llm": "4.5 4.5 7.6\n90 90 120\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", + "slices": "Ba Cd Cd P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ni][As][Ni][As]([Ni][As]([Ni]1)[Ba][As]1[Ni][As]([Ba])[Ni][As]2[Ni][As]([Ni]1)[Ba]2)[Ba]\nNi (2d) [Ni]1[As]2[Ni][As]3[Ni@@]42[As]1[Ni][As]4[Ni]3\nAs (2e) [Ni][As]([Ni])[Ni].[Ni]", + "composition": "As2BaNi2", + "cif_symmetrized": "data_Ba(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 11.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(NiAs)2\n_chemical_formula_sum 'Ba2 Ni4 As4'\n_cell_volume 203.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ba(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.58\n_cell_angle_alpha 108.42\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiAs)2\n_chemical_formula_sum 'Ba1 Ni2 As2'\n_cell_volume 101.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.69 1.0\n As As4 1 0.65 0.65 0.31 1.0\n", + "zmatrix": "Ba\nNi 1 3.6\nNi 2 2.9 1 66\nAs 2 2.4 3 52 1 101\nAs 3 2.4 2 52 1 79", + "mbid": "mb-log-kvrh-03547", + "atom_sequences": "Ba Ni Ni As As", + "atom_sequences_plusplus": "Ba Ni Ni As As 4.16 4.16 6.58 108 108 90", + "crystal_text_llm": "4.2 4.2 6.6\n108 108 90\nBa\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.35 0.35 0.69\nAs\n0.65 0.65 0.31", + "slices": "Ba Ni Ni As As 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P-3m1\nEu (1a) [Al]1[Si]2[Al][Si]3[Eu]452([Si]1[Al]3)[Si]1[Al][Si]5[Al][Si]4[Al]1\nSi (2d) [Al][Si]1([Al])([Eu])([Eu])[Al][Eu][Al]1\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", + "composition": "Al2EuSi2", + "cif_symmetrized": "data_Eu(AlSi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(AlSi)2\n_chemical_formula_sum 'Eu1 Al2 Si2'\n_cell_volume 108.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.63 1.0\n Si Si2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Eu(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(AlSi)2\n_chemical_formula_sum 'Eu1 Al2 Si2'\n_cell_volume 108.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Al Al2 1 0.67 0.33 0.37 1.0\n Si Si3 1 0.33 0.67 0.27 1.0\n Si Si4 1 0.67 0.33 0.73 1.0\n", + "zmatrix": "Eu\nAl 1 5.1\nAl 2 3.1 1 44\nSi 3 2.5 2 54 1 37\nSi 2 2.5 3 54 4 180", + "mbid": "mb-log-kvrh-03556", + "atom_sequences": "Eu Al Al Si Si", + "atom_sequences_plusplus": "Eu Al Al Si Si 4.21 4.21 7.07 90 90 120", + "crystal_text_llm": "4.2 4.2 7.1\n90 90 120\nEu\n0.00 0.00 0.00\nAl\n0.33 0.67 0.63\nAl\n0.67 0.33 0.37\nSi\n0.33 0.67 0.27\nSi\n0.67 0.33 0.73", + "slices": "Eu Al Al Si Si 0 1 - - - 0 1 o o - 0 1 o - - 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - o o 1 4 o + o 1 4 o o o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "I-4\nGa (1a) [O][Ga]([O])[O].[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Ga]", + "composition": "GaO4P", + "cif_symmetrized": "data_GaPO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga2 P2 O8'\n_cell_volume 190.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.75 1.0\n O O2 8 0.12 0.28 0.87 1.0\n", + "cif_p1": "data_GaPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.09\n_cell_angle_alpha 60.41\n_cell_angle_beta 60.41\n_cell_angle_gamma 59.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga1 P1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.25 0.25 1.0\n O O2 1 0.26 0.01 0.15 1.0\n O O3 1 0.01 0.26 0.59 1.0\n O O4 1 0.15 0.59 0.01 1.0\n O O5 1 0.59 0.15 0.26 1.0\n", + "zmatrix": "Ga\nP 1 3.1\nO 2 1.5 1 24\nO 2 1.5 3 112 1 77\nO 2 1.5 4 108 3 119\nO 2 1.5 4 108 3 -119", + "mbid": "mb-log-kvrh-03557", + "atom_sequences": "Ga P O O O O", + "atom_sequences_plusplus": "Ga P O O O O 5.15 5.15 5.09 60 60 59", + "crystal_text_llm": "5.2 5.2 5.1\n60 60 59\nGa\n0.00 0.00 0.00\nP\n0.25 0.25 0.25\nO\n0.26 0.01 0.15\nO\n0.01 0.26 0.59\nO\n0.15 0.59 0.01\nO\n0.59 0.15 0.26", + "slices": "Ga P O O O O 0 4 o - o 0 5 - o o 0 3 o o - 0 2 o o o 1 2 o o o 1 3 o o o 1 5 o o o 1 4 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Pd@@]34[Pd@]51[Si]1[Pd@]65[Pd@]54[Si]3[Si@@]34[Y@]78[Si@]92[Pd@@]2%10[Pd@@]39[Pd@]34[Pd@]%10([Si@@]182)[Si]3[Si@@]657\nPd (2d) [Pd]123[Y]456[Si]783[Y]394[Si]4%106[Pd]6%115[Si]5%122[Y]2%131[Y]165[Si]5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nSi (2e) [Y][Si]1234[Si@]56[Y]789[Pd]%10%113[Pd@@]2([Pd@@]21[Pd]47%10[Y@]692)[Y@]58%11", + "composition": "Pd2Si2Y", + "cif_symmetrized": "data_Y(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiPd)2\n_chemical_formula_sum 'Y2 Si4 Pd4'\n_cell_volume 172.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 5.8\n_cell_angle_alpha 110.99\n_cell_angle_beta 110.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiPd)2\n_chemical_formula_sum 'Y1 Si2 Pd2'\n_cell_volume 86.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.62 0.62 0.23 1.0\n Si Si2 1 0.38 0.38 0.77 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.2\nSi 1 3.8 2 68\nPd 3 2.5 2 36 1 -90\nPd 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-03559", + "atom_sequences": "Y Si Si Pd Pd", + "atom_sequences_plusplus": "Y Si Si Pd Pd 4.16 4.16 5.8 110 110 90", + "crystal_text_llm": "4.2 4.2 5.8\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Y Si Si Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nCs (1a) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nCd (1b) F[Cd](F)(F)(F)(F)F\nF (3c) F[Cd].[Cd]", + "composition": "CdCsF3", + "cif_symmetrized": "data_CsCdF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsCdF3\n_chemical_formula_sum 'Cs1 Cd1 F3'\n_cell_volume 95.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsCdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdF3\n_chemical_formula_sum 'Cs1 Cd1 F3'\n_cell_volume 95.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.5 0.0 1.0\n F F4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCd 1 4.0\nF 2 2.3 1 55\nF 2 2.3 3 90 1 45\nF 2 2.3 4 90 1 45", + "mbid": "mb-log-kvrh-03560", + "atom_sequences": "Cs Cd F F F", + "atom_sequences_plusplus": "Cs Cd F F F 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.50 0.00\nF\n0.50 0.00 0.50", + "slices": "Cs Cd F F F 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P-3m1\nCa (1a) [Zn]1[P][Zn]P([Zn][P]1)[Ca]P1[Zn][P][Zn][P][Zn]1\nP (2d) [Ca]P12([Zn])[Zn][Ca][Zn]2[Ca][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2", + "composition": "CaP2Zn2", + "cif_symmetrized": "data_Ca(ZnP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(ZnP)2\n_chemical_formula_sum 'Ca1 Zn2 P2'\n_cell_volume 97.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ca(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnP)2\n_chemical_formula_sum 'Ca1 Zn2 P2'\n_cell_volume 97.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n Zn Zn4 1 0.67 0.33 0.37 1.0\n P P0 1 0.67 0.33 0.74 1.0\n P P1 1 0.33 0.67 0.26 1.0\n", + "zmatrix": "Ca\nZn 1 4.9\nZn 2 3.0 1 43\nP 2 2.4 3 55 1 143\nP 3 2.4 2 55 1 37", + "mbid": "mb-log-kvrh-03562", + "atom_sequences": "Ca Zn Zn P P", + "atom_sequences_plusplus": "Ca Zn Zn P P 4.05 4.05 6.84 90 90 120", + "crystal_text_llm": "4.0 4.0 6.8\n90 90 119\nCa\n0.00 0.00 0.00\nZn\n0.33 0.67 0.63\nZn\n0.67 0.33 0.37\nP\n0.67 0.33 0.74\nP\n0.33 0.67 0.26", + "slices": "Ca Zn Zn P P 0 1 - - - 0 1 o - - 0 1 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[Si@]34[Y]489%10[Si@]%112[Ni@@]2%12[Ni@@]%13%11[Si@@]39[Ni@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Ni][Si]567[Ni]89%104[Si]1([Y]5)([Y]6)[Ni]8[Si]9([Y]2)([Y]3)[Ni]7%10\nSi (2e) [Y]1[Si]234[Si]5671[Ni@]18[Y@@]93[Y]3%104[Y@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "Ni2Si2Y", + "cif_symmetrized": "data_Y(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiNi)2\n_chemical_formula_sum 'Y2 Si4 Ni4'\n_cell_volume 150.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.55\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiNi)2\n_chemical_formula_sum 'Y1 Si2 Ni2'\n_cell_volume 75.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.63 0.63 0.25 1.0\n Si Si2 1 0.37 0.37 0.75 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.1\nSi 1 3.6 2 67\nNi 2 2.3 3 37 1 90\nNi 2 2.3 3 37 4 180", + "mbid": "mb-log-kvrh-03567", + "atom_sequences": "Y Si Si Ni Ni", + "atom_sequences_plusplus": "Y Si Si Ni Ni 3.96 3.96 5.55 110 110 90", + "crystal_text_llm": "4.0 4.0 5.6\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50", + "slices": "Y Si Si Ni Ni 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nCa (1a) [As][Ca][As].[As].[As].[As].[As]\nAs (2d) [Cd]1[As]2[Cd][Cd]1[Cd]2.[Ca].[Ca].[Ca]\nCd (2d) [Cd]1[As][Cd]234[Cd]([As]1[Cd]2[As]3)[As]4", + "composition": "As2CaCd2", + "cif_symmetrized": "data_Ca(CdAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(CdAs)2\n_chemical_formula_sum 'Ca1 Cd2 As2'\n_cell_volume 124.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Ca(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CdAs)2\n_chemical_formula_sum 'Ca1 Cd2 As2'\n_cell_volume 124.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n Cd Cd4 1 0.67 0.33 0.37 1.0\n As As1 1 0.33 0.67 0.24 1.0\n As As2 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Ca\nCd 1 5.3\nCd 2 3.2 1 44\nAs 3 2.7 2 57 1 38\nAs 2 2.7 3 57 4 -180", + "mbid": "mb-log-kvrh-03570", + "atom_sequences": "Ca Cd Cd As As", + "atom_sequences_plusplus": "Ca Cd Cd As As 4.46 4.46 7.24 90 90 120", + "crystal_text_llm": "4.5 4.5 7.2\n90 90 120\nCa\n0.00 0.00 0.00\nCd\n0.33 0.67 0.63\nCd\n0.67 0.33 0.37\nAs\n0.33 0.67 0.24\nAs\n0.67 0.33 0.76", + "slices": "Ca Cd Cd As As 0 1 - - - 0 1 o - - 0 1 o o - 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", + "composition": "BaO3Zr", + "cif_symmetrized": "data_BaZrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nZr 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 1 -45", + "mbid": "mb-log-kvrh-03576", + "atom_sequences": "Ba Zr O O O", + "atom_sequences_plusplus": "Ba Zr O O O 4.26 4.26 4.26 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Ba Zr O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P-3m1\nSr (1a) [Si]1[Al][Si][Al][Si]([Al]1)[Sr][Si]1[Al][Si][Al][Si][Al]1\nSi (2d) [Al][Si]1([Al])([Al])([Al])[Sr][Sr]1.[Sr]\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", + "composition": "Al2Si2Sr", + "cif_symmetrized": "data_Sr(AlSi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr(AlSi)2\n_chemical_formula_sum 'Sr1 Al2 Si2'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.63 1.0\n Si Si2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Sr(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlSi)2\n_chemical_formula_sum 'Sr1 Al2 Si2'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.37 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Si Si2 1 0.67 0.33 0.72 1.0\n Si Si3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Sr\nAl 1 3.7\nAl 2 3.1 1 102\nSi 3 2.5 2 54 1 144\nSi 2 2.5 3 54 1 36", + "mbid": "mb-log-kvrh-03581", + "atom_sequences": "Sr Al Al Si Si", + "atom_sequences_plusplus": "Sr Al Al Si Si 4.21 4.21 7.45 90 90 120", + "crystal_text_llm": "4.2 4.2 7.4\n90 90 120\nSr\n0.00 0.00 0.00\nAl\n0.67 0.33 0.37\nAl\n0.33 0.67 0.63\nSi\n0.67 0.33 0.72\nSi\n0.33 0.67 0.28", + "slices": "Sr Al Al Si Si 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[Ni]6783[Ni]39%102[Ni@]21[Ni@]1%11[Ni]%12%132[Ni@]29[Ni@]63[Ni@]38[Ni]685[Ni@@]54[Ni@]41[Ni]19%145[Ho]7%10%126[Ni]5%1149[Ni@@]%132[Ni@]%145[Ni@@]381\nNi (2c) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[Ho]567[Ho]891[Ni]1%10%112[Ni]2%12%133[Ni]3%1445[Ni]45%156[Ni]6%1678[Ni]791([Ho]1%102[Ho]%13%145[Ni]%15%1671)[Ni]%11%12346", + "composition": "HoNi5", + "cif_symmetrized": "data_HoNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoNi5\n_chemical_formula_sum 'Ho1 Ni5'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi5\n_chemical_formula_sum 'Ho1 Ni5'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho5 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.67 0.33 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nNi 1 3.1\nNi 2 2.4 1 59\nNi 3 2.8 1 60 2 122\nNi 4 2.4 1 73 3 122\nNi 4 2.4 3 55 2 -32", + "mbid": "mb-log-kvrh-03583", + "atom_sequences": "Ho Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ho Ni Ni Ni Ni Ni 4.85 4.85 3.95 90 90 120", + "crystal_text_llm": "4.9 4.9 4.0\n90 90 119\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50", + "slices": "Ho Ni Ni Ni Ni Ni 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P3m1\nSc (1a) [S][Sc]([S])([S])([S])([S])[S]\nCu (1b) [S][Cu]([S])([S])[S]\nS (1b) [Sc]S([Cu])([Sc])[Sc]\nS (1c) [Cu]12[Sc]345[Sc]671S1823[Cu]4[Sc]561[Cu]78", + "composition": "CuS2Sc", + "cif_symmetrized": "data_ScCuS2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.33 0.67 0.4 1.0\n S S2 1 0.33 0.67 0.78 1.0\n S S3 1 0.67 0.33 0.26 1.0\n", + "cif_p1": "data_ScCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.33 0.67 0.4 1.0\n S S0 1 0.67 0.33 0.26 1.0\n S S1 1 0.33 0.67 0.78 1.0\n", + "zmatrix": "Sc\nCu 1 3.2\nS 2 2.3 1 55\nS 2 2.3 3 111 1 134", + "mbid": "mb-log-kvrh-03587", + "atom_sequences": "Sc Cu S S", + "atom_sequences_plusplus": "Sc Cu S S 3.75 3.75 6.01 90 90 120", + "crystal_text_llm": "3.8 3.8 6.0\n90 90 119\nSc\n0.00 0.00 0.00\nCu\n0.33 0.67 0.40\nS\n0.67 0.33 0.26\nS\n0.33 0.67 0.78", + "slices": "Sc Cu S S 0 3 - - - 0 3 o - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Ba]F.F[Ba].F[Ba].F[Ba].[Cl].[Cl].[Cl].[Cl]\nCl (2c) F[Ba]F.Cl[Ba]Cl.F[Ba].F[Ba].[Cl].[Cl].[Cl].[Ba]\nBa (2c) F[Ba]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Ba2Cl2F2", + "cif_symmetrized": "data_BaClF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaClF\n_chemical_formula_sum 'Ba2 Cl2 F2'\n_cell_volume 146.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.79 1.0\n Cl Cl1 2 0.0 0.5 0.35 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaClF\n_chemical_formula_sum 'Ba2 Cl2 F2'\n_cell_volume 146.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.79 1.0\n Ba Ba5 1 0.25 0.25 0.21 1.0\n Cl Cl2 1 0.25 0.25 0.65 1.0\n Cl Cl3 1 0.75 0.75 0.35 1.0\n F F0 1 0.75 0.25 0.0 1.0\n F F1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 5.4\nCl 2 3.2 1 36\nCl 1 3.2 2 36 3 180\nF 2 2.7 4 68 3 -141\nF 2 2.7 5 72 4 73", + "mbid": "mb-log-kvrh-03590", + "atom_sequences": "Ba Ba Cl Cl F F", + "atom_sequences_plusplus": "Ba Ba Cl Cl F F 4.46 4.46 7.35 90 90 90", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 90\nBa\n0.75 0.75 0.79\nBa\n0.25 0.25 0.21\nCl\n0.25 0.25 0.65\nCl\n0.75 0.75 0.35\nF\n0.75 0.25 0.00\nF\n0.25 0.75 0.00", + "slices": "Ba Ba Cl Cl F F 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 3 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "Fddd\nZr (2a) [Sn][Sn][Zr]([Sn][Sn])([Sn][Sn])([Sn][Sn])([Sn])[Sn]\nSn (4f) [Sn]1[Zr@]23[Sn]4[Zr]567[Zr@@]81[Sn]1[Zr]93([Sn]2[Zr@@]79[Sn]58)[Sn@]461", + "composition": "Sn4Zr2", + "cif_symmetrized": "data_ZrSn2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.73\n_cell_length_b 9.71\n_cell_length_c 9.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural ZrSn2\n_chemical_formula_sum 'Zr8 Sn16'\n_cell_volume 556.02\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.0 0.0 0.0 1.0\n Sn Sn1 16 0.0 0.17 0.5 1.0\n", + "cif_p1": "data_ZrSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.76\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 118.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSn2\n_chemical_formula_sum 'Zr2 Sn4'\n_cell_volume 139.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.62 0.88 0.75 1.0\n Zr Zr1 1 0.38 0.12 0.25 1.0\n Sn Sn2 1 0.96 0.54 0.75 1.0\n Sn Sn3 1 0.29 0.21 0.75 1.0\n Sn Sn4 1 0.04 0.46 0.25 1.0\n Sn Sn5 1 0.71 0.79 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 3.8\nSn 2 3.0 1 55\nSn 2 3.0 3 66 1 -65\nSn 1 3.0 2 55 4 -98\nSn 1 3.0 5 66 2 65", + "mbid": "mb-log-kvrh-03594", + "atom_sequences": "Zr Zr Sn Sn Sn Sn", + "atom_sequences_plusplus": "Zr Zr Sn Sn Sn Sn 5.64 5.64 5.76 104 104 118", + "crystal_text_llm": "5.6 5.6 5.8\n104 104 118\nZr\n0.62 0.88 0.75\nZr\n0.38 0.12 0.25\nSn\n0.96 0.54 0.75\nSn\n0.29 0.21 0.75\nSn\n0.04 0.46 0.25\nSn\n0.71 0.79 0.25", + "slices": "Zr Zr Sn Sn Sn Sn 0 4 o o o 0 4 + + + 0 2 - o o 0 2 o + o 0 2 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 5 o o o 0 5 o o + 1 2 - - - 1 2 o o o 1 5 - - o 1 5 o o o 1 5 o - o 1 3 o o - 1 3 o o o 1 4 o o o 1 4 o - o 1 4 + o o 2 3 o o o 2 3 + + o 2 3 + o o 2 4 + o o 2 4 + o + 3 5 - - o 3 5 o o + 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "P4/nmm\nLi (2a) [Li][Te][Li].[Li][Te].[Li][Te].[Li][Te].[K].[K].[K].[K]\nTe (2c) [Li][Te][Li].[Li][K].[Li][K].[K].[K].[K]\nK (2c) [Li][Te][Li].[Li][Te][K].[K][Te][K].[Li][Te].[K].[K].[Te]", + "composition": "K2Li2Te2", + "cif_symmetrized": "data_KLiTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KLiTe\n_chemical_formula_sum 'K2 Li2 Te2'\n_cell_volume 183.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.33 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_KLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiTe\n_chemical_formula_sum 'K2 Li2 Te2'\n_cell_volume 183.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.33 1.0\n K K1 1 0.25 0.25 0.67 1.0\n Li Li2 1 0.75 0.25 0.0 1.0\n Li Li3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.8 1.0\n Te Te5 1 0.25 0.25 0.2 1.0\n", + "zmatrix": "K\nK 1 4.3\nLi 1 3.6 2 93\nLi 3 3.4 1 61 2 92\nTe 2 3.6 1 54 3 151\nTe 3 2.9 4 53 1 82", + "mbid": "mb-log-kvrh-03608", + "atom_sequences": "K K Li Li Te Te", + "atom_sequences_plusplus": "K K Li Li Te Te 4.87 4.87 7.76 90 90 90", + "crystal_text_llm": "4.9 4.9 7.8\n90 90 90\nK\n0.75 0.75 0.33\nK\n0.25 0.25 0.67\nLi\n0.75 0.25 0.00\nLi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.80\nTe\n0.25 0.25 0.20", + "slices": "K K Li Li Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "C2/c\nLa (2e) [Si]1[Si][Si]2[La@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4f) [Si][Si]([La])([La])([Si])[Si]", + "composition": "La2Si4", + "cif_symmetrized": "data_LaSi2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 13.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LaSi2\n_chemical_formula_sum 'La4 Si8'\n_cell_volume 261.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.0 0.0 1.0\n Si Si1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_LaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 7.57\n_cell_angle_alpha 106.92\n_cell_angle_beta 106.92\n_cell_angle_gamma 89.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2\n_chemical_formula_sum 'La2 Si4'\n_cell_volume 130.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.25 0.75 0.5 1.0\n La La1 1 1.0 0.0 0.0 1.0\n Si Si2 1 0.66 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.34 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", + "zmatrix": "La\nLa 1 5.9\nSi 2 3.2 1 23\nSi 3 2.4 1 65 2 0\nSi 3 2.3 1 69 4 136\nSi 5 2.4 1 65 3 -136", + "mbid": "mb-log-kvrh-03611", + "atom_sequences": "La La Si Si Si Si", + "atom_sequences_plusplus": "La La Si Si Si Si 4.35 4.35 7.57 106 106 89", + "crystal_text_llm": "4.3 4.3 7.6\n106 106 89\nLa\n0.25 0.75 0.50\nLa\n1.00 0.00 0.00\nSi\n0.66 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.34 0.67\nSi\n0.42 0.42 0.83", + "slices": "La La Si Si Si Si 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 5 o - - 1 5 o o - 1 5 + - - 1 5 + o - 1 2 o o o 1 2 + o o 2 3 o - o 2 3 o o o 2 4 o o o 3 5 o o - 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mcm\nGa (2a) [Ga]12[Ga]3[Hf]4562[Hf]278[Ga]1[Hf]192[Hf]23([Hf@]35[Hf@]47[Hf@]923)[Hf@]681\nHf (4h) [Hf]12[Hf]3[Hf]451[Ga]1[Hf]675[Hf]523[Hf@@]2([Hf@@]35[Ga]1[Hf]23)[Ga]7[Ga]46", + "composition": "Ga2Hf4", + "cif_symmetrized": "data_Hf2Ga\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.71\n_cell_length_b 6.71\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Hf2Ga\n_chemical_formula_sum 'Hf8 Ga4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 8 0.15 0.35 0.5 1.0\n Ga Ga1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Hf2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 76.29\n_cell_angle_beta 60.86\n_cell_angle_gamma 60.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ga\n_chemical_formula_sum 'Hf4 Ga2'\n_cell_volume 119.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.15 0.5 0.19 1.0\n Hf Hf3 1 0.35 0.81 0.5 1.0\n Hf Hf4 1 0.65 0.19 0.5 1.0\n Hf Hf5 1 0.85 0.5 0.81 1.0\n Ga Ga0 1 0.25 0.0 0.0 1.0\n Ga Ga1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 2 2.9 1 64\nHf 3 3.4 2 64 1 -180\nGa 1 2.9 3 98 2 177\nGa 5 2.6 3 33 1 111", + "mbid": "mb-log-kvrh-03612", + "atom_sequences": "Hf Hf Hf Hf Ga Ga", + "atom_sequences_plusplus": "Hf Hf Hf Hf Ga Ga 5.29 5.43 5.43 76 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n76 60 60\nHf\n0.15 0.50 0.19\nHf\n0.35 0.81 0.50\nHf\n0.65 0.19 0.50\nHf\n0.85 0.50 0.81\nGa\n0.25 0.00 0.00\nGa\n0.75 0.00 0.00", + "slices": "Hf Hf Hf Hf Ga Ga 0 4 o o o 0 4 o + o 0 2 - o o 0 2 o o o 0 5 - + o 0 5 o o o 0 1 - o o 0 1 o o o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 - + + 1 5 o + o 1 4 o + o 1 4 o + + 2 4 o o + 2 4 + o o 2 3 - o o 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nGe (2c) [Th]12[Th]3[Ge]4[Ge@@]56[Ge]1[Th]([Ge]25)[Th]4[Ge]36\nS (2e) S1[Th]234S[Th@@]56[Th@@]71[S]145[Th@@]7(S2)[Th@]61S3\nTh (2e) [S][Th]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", + "composition": "Ge2S2Th2", + "cif_symmetrized": "data_ThGeS\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 17.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ThGeS\n_chemical_formula_sum 'Th4 Ge4 S4'\n_cell_volume 270.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.14 1.0\n Ge Ge1 4 0.0 0.5 0.0 1.0\n S S2 4 0.0 0.0 0.31 1.0\n", + "cif_p1": "data_ThGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.03\n_cell_angle_alpha 102.69\n_cell_angle_beta 102.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGeS\n_chemical_formula_sum 'Th2 Ge2 S2'\n_cell_volume 135.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.86 0.86 0.72 1.0\n Th Th5 1 0.14 0.14 0.28 1.0\n Ge Ge2 1 0.5 0.0 0.0 1.0\n Ge Ge3 1 0.0 0.5 0.0 1.0\n S S0 1 0.69 0.69 0.37 1.0\n S S1 1 0.31 0.31 0.63 1.0\n", + "zmatrix": "Th\nTh 1 4.7\nGe 2 3.1 1 110\nGe 3 2.8 2 63 1 -101\nS 2 2.9 1 37 3 -29\nS 1 2.9 2 37 5 180", + "mbid": "mb-log-kvrh-03619", + "atom_sequences": "Th Th Ge Ge S S", + "atom_sequences_plusplus": "Th Th Ge Ge S S 3.97 3.97 9.03 102 102 90", + "crystal_text_llm": "4.0 4.0 9.0\n102 102 89\nTh\n0.86 0.86 0.72\nTh\n0.14 0.14 0.28\nGe\n0.50 0.00 0.00\nGe\n0.00 0.50 0.00\nS\n0.69 0.69 0.37\nS\n0.31 0.31 0.63", + "slices": "Th Th Ge Ge S S 0 4 o o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o + + 0 2 + + + 0 3 + o + 0 3 + + + 1 3 o - o 1 3 o o o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Ga]1=[Ga][Ga]2[Pr@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Pr@]45[Pr]673[Ga]2[Pr]236[Ga]1[Pr@]42[Pr]5[Pr]73", + "composition": "Ga2Pr", + "cif_symmetrized": "data_PrGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrGa2\n_chemical_formula_sum 'Pr1 Ga2'\n_cell_volume 69.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGa2\n_chemical_formula_sum 'Pr1 Ga2'\n_cell_volume 69.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.67 0.33 0.5 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pr\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-03620", + "atom_sequences": "Pr Ga Ga", + "atom_sequences_plusplus": "Pr Ga Ga 4.3 4.3 4.35 90 90 120", + "crystal_text_llm": "4.3 4.3 4.4\n90 90 119\nPr\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", + "slices": "Pr Ga Ga 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "I4/mcm\nBa (2a) N1=[Co]N=[Co]N([Co]=N[Co]1)[Ba]N1[Co]N=[Co]N=[Co]N=[Co]1\nN (4h) [Co]N1[Co][Co]1\nCo (4h) [N][Co](=[N])[N]", + "composition": "Ba2Co4N4", + "cif_symmetrized": "data_Ba(CoN)2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ba(CoN)2\n_chemical_formula_sum 'Ba4 Co8 N8'\n_cell_volume 338.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.25 1.0\n Co Co1 8 0.13 0.37 0.0 1.0\n N N2 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_Ba(CoN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.09\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 43.3\n_cell_angle_gamma 60.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CoN)2\n_chemical_formula_sum 'Ba2 Co4 N4'\n_cell_volume 169.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.25 1.0\n Ba Ba1 1 0.0 0.0 0.75 1.0\n Co Co2 1 0.74 0.5 0.63 1.0\n Co Co3 1 0.26 0.5 0.37 1.0\n Co Co4 1 0.26 0.24 0.87 1.0\n Co Co5 1 0.74 0.76 0.13 1.0\n N N6 1 0.67 0.5 0.16 1.0\n N N7 1 0.33 0.5 0.84 1.0\n N N8 1 0.33 0.17 0.34 1.0\n N N9 1 0.67 0.83 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 4.6\nCo 2 6.2 1 112\nCo 2 4.5 1 60 3 11\nCo 2 3.3 3 22 4 -162\nCo 4 3.4 3 68 5 -180\nN 4 1.8 6 20 3 -81\nN 3 1.8 5 20 4 81\nN 4 1.8 7 129 2 -47\nN 3 1.8 8 129 6 76", + "mbid": "mb-log-kvrh-03641", + "atom_sequences": "Ba Ba Co Co Co Co N N N N", + "atom_sequences_plusplus": "Ba Ba Co Co Co Co N N N N 6.28 6.09 9.14 90 43 60", + "crystal_text_llm": "6.3 6.1 9.1\n89 43 60\nBa\n0.00 0.00 0.25\nBa\n0.00 0.00 0.75\nCo\n0.74 0.50 0.63\nCo\n0.26 0.50 0.37\nCo\n0.26 0.24 0.87\nCo\n0.74 0.76 0.13\nN\n0.67 0.50 0.16\nN\n0.33 0.50 0.84\nN\n0.33 0.17 0.34\nN\n0.67 0.83 0.66", + "slices": "Ba Ba Co Co Co Co N N N N 0 7 o - - 0 7 - o o 0 5 - - o 0 5 o - o 0 3 o - o 0 3 - o o 0 9 - - o 0 9 o - - 0 8 - o o 0 8 o o o 0 4 - o o 0 4 o o - 0 2 o - - 0 2 - o o 0 6 o - o 0 6 - o o 1 3 o - o 1 3 - o + 1 9 - - o 1 9 o - o 1 7 o - o 1 7 - o o 1 5 - - + 1 5 o - o 1 4 - o o 1 4 o o o 1 8 - o + 1 8 o o o 1 6 o - o 1 6 - o + 1 2 o - o 1 2 - o o 2 7 o o o 2 8 + o o 2 9 o o o 3 8 o o o 3 9 - o o 3 6 o o o 4 9 o - o 4 6 - o + 4 7 o o o 5 6 o o o 5 7 + o - 5 8 o + o " + }, + { + "local_env": "P4/nmm\nCd (2a) [K][Cd]1[Sb]2[Cd][Sb]3[Cd]42([Sb]1[Cd][Sb]4[Cd]3([K])[K])[K]\nSb (2c) [K][Cd][Sb]([Cd]([K])[K])[Cd].[K][Cd].[K]\nK (2c) [K][Sb]1[Cd][Sb][Cd][Sb][Cd][Sb][Cd]1.[K][Sb]([K])[K].[K]", + "composition": "Cd2K2Sb2", + "cif_symmetrized": "data_KCdSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 8.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCdSb\n_chemical_formula_sum 'K2 Cd2 Sb2'\n_cell_volume 197.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_KCdSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 8.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCdSb\n_chemical_formula_sum 'K2 Cd2 Sb2'\n_cell_volume 197.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.34 1.0\n K K1 1 0.25 0.25 0.66 1.0\n Cd Cd2 1 0.75 0.25 0.0 1.0\n Cd Cd3 1 0.25 0.75 0.0 1.0\n Sb Sb4 1 0.75 0.75 0.79 1.0\n Sb Sb5 1 0.25 0.25 0.21 1.0\n", + "zmatrix": "K\nK 1 4.3\nCd 1 3.8 2 96\nCd 3 3.4 1 63 2 93\nSb 2 3.6 1 55 3 153\nSb 3 3.0 4 55 1 75", + "mbid": "mb-log-kvrh-03642", + "atom_sequences": "K K Cd Cd Sb Sb", + "atom_sequences_plusplus": "K K Cd Cd Sb Sb 4.85 4.85 8.41 90 90 90", + "crystal_text_llm": "4.9 4.9 8.4\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCd\n0.75 0.25 0.00\nCd\n0.25 0.75 0.00\nSb\n0.75 0.75 0.79\nSb\n0.25 0.25 0.21", + "slices": "K K Cd Cd Sb Sb 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Tm@]123[Tm@]45[Tm@]63[Tm]378[Tm@]92[Tm@]21[Tm@]14[Tm]4%105[Tm]567[Al]6784[Tm]421[Tm]396[Tm]%10574\nN (1b) [Tm][N]([Tm]1[Tm][Tm]1)([Tm])[Tm]\nTm (3c) [N][Tm][N]", + "composition": "AlNTm3", + "cif_symmetrized": "data_Tm3AlN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Tm3AlN\n_chemical_formula_sum 'Tm3 Al1 N1'\n_cell_volume 102.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Tm3AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3AlN\n_chemical_formula_sum 'Tm3 Al1 N1'\n_cell_volume 102.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.0 1.0\n Tm Tm1 1 0.5 0.0 0.5 1.0\n Tm Tm2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tm\nTm 1 3.3\nTm 1 3.3 2 60\nAl 1 3.3 2 60 3 -71\nN 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-03643", + "atom_sequences": "Tm Tm Tm Al N", + "atom_sequences_plusplus": "Tm Tm Tm Al N 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nTm\n0.50 0.50 0.00\nTm\n0.50 0.00 0.50\nTm\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Tm Tm Tm Al N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) O=[Ti]\nTi (1b) [O][Ti]([O])([O])([O])[O]\nO (2c) [Pb]1O[Ti]2O[Pb]O[Ti](O1)O2", + "composition": "O3PbTi", + "cif_symmetrized": "data_TiPbO3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 68.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.52 1.0\n Pb Pb1 1 0.0 0.0 0.97 1.0\n O O2 2 0.0 0.5 0.63 1.0\n O O3 1 0.5 0.5 0.14 1.0\n", + "cif_p1": "data_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 68.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.52 1.0\n Pb Pb1 1 0.0 0.0 0.97 1.0\n O O2 1 0.5 0.5 0.14 1.0\n O O3 1 0.0 0.5 0.63 1.0\n O O4 1 0.5 0.0 0.63 1.0\n", + "zmatrix": "Ti\nPb 1 3.4\nO 1 1.8 2 127\nO 1 2.0 2 46 3 72\nO 1 2.0 2 46 4 -145", + "mbid": "mb-log-kvrh-03647", + "atom_sequences": "Ti Pb O O O", + "atom_sequences_plusplus": "Ti Pb O O O 3.86 3.86 4.63 90 90 90", + "crystal_text_llm": "3.9 3.9 4.6\n90 90 90\nTi\n0.50 0.50 0.52\nPb\n0.00 0.00 0.97\nO\n0.50 0.50 0.14\nO\n0.00 0.50 0.63\nO\n0.50 0.00 0.63", + "slices": "Ti Pb O O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 o o o 1 2 - - + 1 2 - o + 1 2 o - + 1 2 o o + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Fdd2\nPt (2a) F[Pt](F)(F)(F)(F)F\nF (4b) F[Pt]\nF (4b) F[Pt](F)F.F[Pt]", + "composition": "F8Pt2", + "cif_symmetrized": "data_PtF4\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 9.48\n_cell_length_b 9.68\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt8 F32'\n_cell_volume 548.94\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x+1/2, y+1/2, z'\n 14 '-x+1/2, -y+1/2, z'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 8 0.0 0.0 0.25 1.0\n F F1 16 0.11 0.41 0.49 1.0\n F F2 16 0.11 0.41 0.96 1.0\n", + "cif_p1": "data_PtF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 5.6\n_cell_length_c 5.69\n_cell_angle_alpha 106.28\n_cell_angle_beta 106.28\n_cell_angle_gamma 115.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt2 F8'\n_cell_volume 137.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt8 1 0.75 0.25 0.5 1.0\n Pt Pt9 1 0.0 0.0 0.0 1.0\n F F0 1 0.99 0.76 0.18 1.0\n F F1 1 0.58 0.81 0.82 1.0\n F F2 1 0.03 0.31 0.32 1.0\n F F3 1 0.99 0.72 0.68 1.0\n F F4 1 0.06 0.28 0.82 1.0\n F F5 1 0.47 0.24 0.18 1.0\n F F6 1 0.56 0.83 0.32 1.0\n F F7 1 0.51 0.24 0.68 1.0\n", + "zmatrix": "Pt\nPt 1 3.7\nF 1 3.8 2 82\nF 1 3.8 2 73 3 81\nF 2 2.0 4 32 1 156\nF 1 2.1 4 47 3 46\nF 5 2.9 4 66 2 118\nF 1 2.0 2 25 6 -54\nF 4 2.9 3 33 8 -90\nF 1 1.9 8 90 6 91", + "mbid": "mb-log-kvrh-03663", + "atom_sequences": "Pt Pt F F F F F F F F", + "atom_sequences_plusplus": "Pt Pt F F F F F F F F 5.6 5.6 5.69 106 106 115", + "crystal_text_llm": "5.6 5.6 5.7\n106 106 115\nPt\n0.75 0.25 0.50\nPt\n0.00 0.00 0.00\nF\n0.99 0.76 0.18\nF\n0.58 0.81 0.82\nF\n0.03 0.31 0.32\nF\n0.99 0.72 0.68\nF\n0.06 0.28 0.82\nF\n0.47 0.24 0.18\nF\n0.56 0.83 0.32\nF\n0.51 0.24 0.68", + "slices": "Pt Pt F F F F F F F F 0 7 o o o 0 9 o o o 0 5 o o o 0 8 o - o 0 4 + o o 0 6 + o o 1 3 - - - 1 6 o o - 1 4 o o o 1 5 - - - 1 2 - - o 1 7 o o o " + }, + { + "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Nb].[Li][Nb]", + "composition": "Li2Nb2O6", + "cif_symmetrized": "data_LiNbO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 14.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li6 Nb6 O18'\n_cell_volume 333.8\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.28 1.0\n Nb Nb1 6 0.0 0.0 0.0 1.0\n O O2 18 0.05 0.34 0.06 1.0\n", + "cif_p1": "data_LiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 55.68\n_cell_angle_beta 55.68\n_cell_angle_gamma 55.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li2 Nb2 O6'\n_cell_volume 111.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Nb Nb8 1 0.0 0.0 0.0 1.0\n Nb Nb9 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.36 0.72 1.0\n O O3 1 0.72 0.11 0.36 1.0\n O O4 1 0.36 0.72 0.11 1.0\n O O5 1 0.86 0.61 0.22 1.0\n O O6 1 0.22 0.86 0.61 1.0\n O O7 1 0.61 0.22 0.86 1.0\n", + "zmatrix": "Li\nLi 1 7.1\nNb 1 4.0 2 180\nNb 1 3.1 2 0 3 90\nO 4 2.2 1 47 2 20\nO 4 2.2 1 47 5 120\nO 4 2.2 1 47 6 120\nO 4 1.9 7 89 6 90\nO 4 1.9 5 89 7 90\nO 4 1.9 6 89 5 90", + "mbid": "mb-log-kvrh-03664", + "atom_sequences": "Li Li Nb Nb O O O O O O", + "atom_sequences_plusplus": "Li Li Nb Nb O O O O O O 5.59 5.59 5.59 55 55 55", + "crystal_text_llm": "5.6 5.6 5.6\n55 55 55\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nNb\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.11 0.36 0.72\nO\n0.72 0.11 0.36\nO\n0.36 0.72 0.11\nO\n0.86 0.61 0.22\nO\n0.22 0.86 0.61\nO\n0.61 0.22 0.86", + "slices": "Li Li Nb Nb O O O O O O 0 8 o - o 0 7 - o o 0 4 o o o 0 9 o o - 0 5 o o o 0 6 o o o 1 6 o o + 1 9 o + o 1 4 + o o 1 7 o o + 1 5 o + o 1 8 + o o 2 7 - - o 2 9 - o - 2 5 - o o 2 8 o - - 2 6 o - o 2 4 o o - 3 4 o o o 3 6 o o o 3 8 o o o 3 5 o o o 3 9 o o o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nAs (1a) [Ca][As]([Ca])[Ca].[Ca].[Ca].[Ca]\nBr (3c) [Ca]Br.[Ca].[Ca].[Ca]\nCa (3d) [As][Ca]Br.[As].[Br].[Br].[Br]", + "composition": "AsBr3Ca3", + "cif_symmetrized": "data_Ca3AsBr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3AsBr3\n_chemical_formula_sum 'Ca3 As1 Br3'\n_cell_volume 212.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n Br Br2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3AsBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3AsBr3\n_chemical_formula_sum 'Ca3 As1 Br3'\n_cell_volume 212.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.5 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n As As3 1 0.0 0.0 0.0 1.0\n Br Br4 1 0.0 0.5 0.5 1.0\n Br Br5 1 0.5 0.0 0.5 1.0\n Br Br6 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 1 4.2 2 60\nAs 1 3.0 2 45 3 55\nBr 2 3.0 3 45 4 180\nBr 1 3.0 3 45 4 180\nBr 1 3.0 2 45 5 -90", + "mbid": "mb-log-kvrh-03665", + "atom_sequences": "Ca Ca Ca As Br Br Br", + "atom_sequences_plusplus": "Ca Ca Ca As Br Br Br 5.97 5.97 5.97 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nCa\n0.50 0.00 0.00\nCa\n0.00 0.50 0.00\nCa\n0.00 0.00 0.50\nAs\n0.00 0.00 0.00\nBr\n0.00 0.50 0.50\nBr\n0.50 0.00 0.50\nBr\n0.50 0.50 0.00", + "slices": "Ca Ca Ca As Br Br Br 0 3 o o o 0 3 + o o 0 6 o - o 0 6 o o o 0 5 o o - 0 5 o o o 1 6 - o o 1 6 o o o 1 3 o o o 1 3 o + o 1 4 o o - 1 4 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P6_3/mmc\nS (2b) [Hf@@]123[Hf@@]45[Hf@@]62S2734[Hf@@]31[Hf@@]52[Hf@@]673\nHf (4f) [S@@]12[Hf@]34[Hf@@]51[Hf@@]16[Hf]785[Hf]59%102[Hf]247[Hf@@]43[S@]9[Hf@]34[Hf]8%102[Hf@]63[S@@]15", + "composition": "Hf4S2", + "cif_symmetrized": "data_Hf2S\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf2S\n_chemical_formula_sum 'Hf4 S2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.4 1.0\n S S1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Hf2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2S\n_chemical_formula_sum 'Hf4 S2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.67 0.33 0.9 1.0\n Hf Hf3 1 0.33 0.67 0.4 1.0\n Hf Hf4 1 0.67 0.33 0.6 1.0\n Hf Hf5 1 0.33 0.67 0.1 1.0\n S S0 1 0.0 0.0 0.75 1.0\n S S1 1 0.0 0.0 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 6.2\nHf 2 3.1 1 21\nHf 2 3.5 3 140 1 180\nS 3 2.6 1 48 2 -60\nS 4 2.6 2 48 3 60", + "mbid": "mb-log-kvrh-03671", + "atom_sequences": "Hf Hf Hf Hf S S", + "atom_sequences_plusplus": "Hf Hf Hf Hf S S 3.39 3.39 11.79 90 90 120", + "crystal_text_llm": "3.4 3.4 11.8\n90 90 120\nHf\n0.67 0.33 0.90\nHf\n0.33 0.67 0.40\nHf\n0.67 0.33 0.60\nHf\n0.33 0.67 0.10\nS\n0.00 0.00 0.75\nS\n0.00 0.00 0.25", + "slices": "Hf Hf Hf Hf S S 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 o - + 0 3 + o + 1 2 - o o 1 2 o o o 1 2 o + o 1 5 o + o 1 5 o o o 1 5 + + o 2 4 o o o 2 4 + o o 2 4 + + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "I4/mmm\nBe (1a) [Be]1[Pd]234[Be][Pd@]56[Pd]781[Be][Pd@@]4([Pd@@]17[Pd@]36[Be]1)[Pd@]18[Pd@@]25[Be]1\nPd (2e) [Be]1[Pd@@]23[Be][Pd]456[Pd]71([Pd@@]12[Pd@@]23[Pd@]3([Pd@@]71[Pd]3)[Pd@]52[Be]6)[Be]4", + "composition": "BePd2", + "cif_symmetrized": "data_BePd2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.77\n_cell_length_b 2.77\n_cell_length_c 9.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BePd2\n_chemical_formula_sum 'Be2 Pd4'\n_cell_volume 76.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_BePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 2.77\n_cell_length_c 5.34\n_cell_angle_alpha 105.06\n_cell_angle_beta 105.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePd2\n_chemical_formula_sum 'Be1 Pd2'\n_cell_volume 38.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.36 0.36 0.71 1.0\n Pd Pd2 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Be\nPd 1 3.5\nPd 1 2.4 2 54", + "mbid": "mb-log-kvrh-03676", + "atom_sequences": "Be Pd Pd", + "atom_sequences_plusplus": "Be Pd Pd 2.77 2.77 5.34 105 105 90", + "crystal_text_llm": "2.8 2.8 5.3\n105 105 90\nBe\n0.00 0.00 0.00\nPd\n0.36 0.36 0.71\nPd\n0.64 0.64 0.29", + "slices": "Be Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nO (2c) [B]O[B].[B]\nB (6h) [B][B]12B3[B]B2B1[B]3\nB (6h) [O][B]12B3[B]B2B1[B]3", + "composition": "B12O2", + "cif_symmetrized": "data_B6O\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 5.39\n_cell_length_b 5.39\n_cell_length_c 12.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B36 O6'\n_cell_volume 310.35\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 18 0.02 0.51 0.31 1.0\n B B1 18 0.11 0.22 0.89 1.0\n O O2 6 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_B6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 63.11\n_cell_angle_beta 63.11\n_cell_angle_gamma 63.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B12 O2'\n_cell_volume 103.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8 0.32 0.8 1.0\n B B1 1 0.8 0.8 0.32 1.0\n B B2 1 0.32 0.8 0.8 1.0\n B B3 1 0.68 0.2 0.2 1.0\n B B4 1 0.2 0.68 0.2 1.0\n B B5 1 0.2 0.2 0.68 1.0\n B B6 1 1.0 0.67 1.0 1.0\n B B7 1 1.0 1.0 0.67 1.0\n B B8 1 0.67 1.0 1.0 1.0\n B B9 1 0.33 0.0 0.0 1.0\n B B10 1 0.0 0.33 0.0 1.0\n B B11 1 0.0 0.0 0.33 1.0\n O O12 1 0.38 0.38 0.38 1.0\n O O13 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "B\nB 1 2.6\nB 2 2.6 1 60\nB 2 3.8 1 70 3 -102\nB 4 2.6 2 70 3 58\nB 4 2.6 5 60 3 67\nB 1 3.1 2 83 3 -86\nB 7 1.8 2 55 3 -113\nB 8 1.8 7 60 3 57\nB 4 3.1 6 83 5 -86\nB 10 1.8 5 55 6 113\nB 10 1.8 11 60 6 57\nO 6 1.5 4 31 5 -17\nO 3 1.5 2 31 1 -17", + "mbid": "mb-log-kvrh-03680", + "atom_sequences": "B B B B B B B B B B B B O O", + "atom_sequences_plusplus": "B B B B B B B B B B B B O O 5.15 5.15 5.15 63 63 63", + "crystal_text_llm": "5.2 5.2 5.2\n63 63 63\nB\n0.80 0.32 0.80\nB\n0.80 0.80 0.32\nB\n0.32 0.80 0.80\nB\n0.68 0.20 0.20\nB\n0.20 0.68 0.20\nB\n0.20 0.20 0.68\nB\n1.00 0.67 1.00\nB\n1.00 1.00 0.67\nB\n0.67 1.00 1.00\nB\n0.33 0.00 0.00\nB\n0.00 0.33 0.00\nB\n0.00 0.00 0.33\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", + "slices": "B B B B B B B B B B B B O O 0 8 o - o 0 3 o o + 0 13 o o o 0 7 o - o 0 5 + o o 0 10 + o + 1 13 o o o 1 8 o o - 1 6 o o - 1 4 + o o 1 11 + + o 1 3 o + o 2 6 - o o 2 4 o o + 2 7 - o o 2 13 o o o 2 9 o + + 2 5 o + o 3 8 o - - 3 12 o o o 3 11 + o o 3 10 + o o 4 6 - o - 4 11 o + o 4 12 o o o 4 9 o + o 5 7 - - o 5 10 o o + 5 9 o o + 5 12 o o o 6 10 + o + 6 8 o o o 6 7 o o o 7 8 o o o 7 11 + + o 8 9 o + + 9 11 o o o 9 10 o o o 10 11 o o o " + }, + { + "local_env": "I4/mmm\nTa (1a) [Ni]1[Ni]2[Ni]34[Ni][Ni]5[Ni]61[Ni]1[Ta]725([Ni]6[Ni]37)[Ni]41\nNi (2e) [Ni]1[Ta]23[Ni][Ta]456[Ta]781[Ni]19%104[Ni]2[Ta]289[Ni]57[Ta]6%102[Ni]31", + "composition": "Ni2Ta", + "cif_symmetrized": "data_TaNi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TaNi2\n_chemical_formula_sum 'Ta2 Ni4'\n_cell_volume 79.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_TaNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 4.54\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNi2\n_chemical_formula_sum 'Ta1 Ni2'\n_cell_volume 39.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.33 0.33 0.67 1.0\n Ni Ni1 1 0.67 0.67 0.33 1.0\n", + "zmatrix": "Ta\nNi 1 2.6\nNi 1 2.6 2 60", + "mbid": "mb-log-kvrh-03691", + "atom_sequences": "Ta Ni Ni", + "atom_sequences_plusplus": "Ta Ni Ni 3.17 3.17 4.54 110 110 90", + "crystal_text_llm": "3.2 3.2 4.5\n110 110 89\nTa\n0.00 0.00 0.00\nNi\n0.33 0.33 0.67\nNi\n0.67 0.67 0.33", + "slices": "Ta Ni Ni 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P-62m\nTe (1b) [Te]1[Lu@]23[Lu@]41[Lu@@]12[Lu]2[Lu]1[Lu@@]12[Lu]2[Lu@]34[Lu]12\nLu (2c) [Lu]12[Lu]345[Lu]678[Lu@@]91[Lu]1%10%11[Lu@@]%122[Lu]2%134[Lu]436[Lu]5712[Lu]%11%12%13[Lu]4[Lu@]89%10\nLu (3f) [Te]1[Lu]23[Lu]4[Lu]567[Lu]89%101[Lu]135[Lu]359[Lu]2[Lu]5[Lu]([Te]8)([Lu]6%1013)[Lu]47\nLu (3g) [Te]1[Lu@@]23[Lu@@]41[Lu]156[Lu]782[Lu]293[Lu@@]37[Lu]7%109[Lu]958[Lu]563[Lu]341[Lu]([Lu]27)[Lu]%10953", + "composition": "Lu8Te", + "cif_symmetrized": "data_Lu8Te\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 9.03\n_cell_length_b 9.03\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Lu8Te\n_chemical_formula_sum 'Lu8 Te1'\n_cell_volume 261.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.28 0.0 1.0\n Lu Lu1 3 0.0 0.61 0.5 1.0\n Lu Lu2 2 0.33 0.67 0.0 1.0\n Te Te3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Lu8Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03\n_cell_length_b 9.03\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu8Te\n_chemical_formula_sum 'Lu8 Te1'\n_cell_volume 261.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.72 0.72 0.0 1.0\n Lu Lu2 1 0.0 0.28 0.0 1.0\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.33 0.67 0.0 1.0\n Lu Lu7 1 0.67 0.33 0.0 1.0\n Lu Lu8 1 0.28 0.0 0.0 1.0\n Te Te0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 5.7\nLu 1 6.4 2 75\nLu 1 3.6 2 38 3 -40\nLu 2 3.6 4 85 1 -86\nLu 2 3.3 1 30 4 122\nLu 1 3.3 3 17 4 -119\nLu 7 3.3 3 65 4 -62\nTe 2 3.1 8 46 4 -85", + "mbid": "mb-log-kvrh-03703", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Lu Lu Te", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Lu Lu Te 9.03 9.03 3.69 90 90 120", + "crystal_text_llm": "9.0 9.0 3.7\n90 90 119\nLu\n0.72 0.72 0.00\nLu\n0.00 0.28 0.00\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.33 0.67 0.00\nLu\n0.67 0.33 0.00\nLu\n0.28 0.00 0.00\nTe\n0.00 0.00 0.50", + "slices": "Lu Lu Lu Lu Lu Lu Lu Lu Te 0 3 o o - 0 3 o o o 0 5 o o o 0 2 o + - 0 2 o + o 0 4 + o - 0 4 + o o 0 6 o o o 0 8 + + - 0 8 + + o 0 0 o o + 1 2 - o - 1 2 - o o 1 4 o o - 1 4 o o o 1 6 - o o 1 8 o o - 1 8 o o o 1 3 o o - 1 3 o o o 1 1 o o + 1 5 o o o 2 5 o - o 2 5 o - + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 2 o o + 2 8 + o o 3 8 o o o 3 5 o o o 3 5 o o + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 3 3 o o + 4 6 - o o 4 6 - o + 4 8 o + o 4 7 o + o 4 7 o + + 4 5 o o o 4 5 o o + 4 4 o o + 5 7 o + o 5 5 o o + 6 7 o o o 6 6 o o + 7 8 o o - 7 8 o o o 7 7 o o + 8 8 o o + " + }, + { + "local_env": "Cmcm\nGe (2c) [Ca]1[Ni]234[Ca][Ni]561[Ge]14[Ni]4([Ge]2)([Ge]6)[Ca][Ni]1([Ge]3)([Ge]5)[Ca]4\nGe (2c) [Ca][Ge@]12[Ge][Ca][Ni@]32[Ca][Ge]1[Ca]3\nNi (2c) [Ca][Ge]1[Ca][Ge@@]2([Ni]1([Ge])([Ge])[Ge][Ca]2)[Ca]\nCa (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge][Ni]1[Ge][Ni]([Ge]2)[Ge]2[Ca][Ge]1[Ge]2", + "composition": "Ca2Ge4Ni2", + "cif_symmetrized": "data_CaNiGe2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.23\n_cell_length_b 17.34\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaNiGe2\n_chemical_formula_sum 'Ca4 Ni4 Ge8'\n_cell_volume 299.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.11 0.75 1.0\n Ni Ni1 4 0.0 0.32 0.75 1.0\n Ge Ge2 4 0.0 0.25 0.25 1.0\n Ge Ge3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_CaNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.23\n_cell_length_c 8.92\n_cell_angle_alpha 103.71\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiGe2\n_chemical_formula_sum 'Ca2 Ni2 Ge4'\n_cell_volume 149.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.89 0.78 1.0\n Ca Ca1 1 0.75 0.11 0.22 1.0\n Ni Ni2 1 0.75 0.32 0.64 1.0\n Ni Ni3 1 0.25 0.68 0.36 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n Ge Ge6 1 0.25 0.54 0.09 1.0\n Ge Ge7 1 0.75 0.46 0.91 1.0\n", + "zmatrix": "Ca\nCa 1 5.7\nNi 1 3.2 2 37\nNi 2 3.2 1 37 3 -180\nGe 4 2.4 3 38 1 88\nGe 3 2.4 4 38 5 -180\nGe 4 2.3 2 68 5 139\nGe 3 2.3 1 68 6 -139", + "mbid": "mb-log-kvrh-03705", + "atom_sequences": "Ca Ca Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ca Ca Ni Ni Ge Ge Ge Ge 4.08 4.23 8.92 103 90 90", + "crystal_text_llm": "4.1 4.2 8.9\n103 90 90\nCa\n0.25 0.89 0.78\nCa\n0.75 0.11 0.22\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50\nGe\n0.25 0.54 0.09\nGe\n0.75 0.46 0.91", + "slices": "Ca Ca Ni Ni Ge Ge Ge Ge 0 4 - o o 0 4 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 7 - o o 0 7 - + o 0 7 o o o 0 7 o + o 0 5 o o o 0 5 o + o 0 3 o o o 0 6 o o + 0 6 o + + 1 6 o - o 1 6 o o o 1 6 + - o 1 6 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 5 o o o 1 5 + o o 1 7 o - - 1 7 o o - 1 4 o - o 1 4 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 7 o o o 3 4 - o o 3 4 o o o 3 6 o o o 3 5 o o o 3 5 o + o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o 6 7 - o - 6 7 o o - " + }, + { + "local_env": "Cmcm\nSr (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge]1[Sr][Ge]2[Ni]2=[Ge][Ge]=[Ge][Ni]1=[Ge]2\nNi (2c) [Ge][Ni]([Ge])([Ge])([Ge])[Ge]\nGe (2c) [Sr]1[Ni]2[Sr][Ni]1[Ge]12[Ni]2[Sr][Ni]1[Sr]2\nGe (2c) [Sr][Ge@]12[Ge][Sr][Ni@]32[Sr][Ge]1[Sr]3", + "composition": "Ge4Ni2Sr2", + "cif_symmetrized": "data_SrNiGe2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.43\n_cell_length_b 17.35\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrNiGe2\n_chemical_formula_sum 'Sr4 Ni4 Ge8'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.11 0.75 1.0\n Ni Ni1 4 0.0 0.32 0.75 1.0\n Ge Ge2 4 0.0 0.25 0.25 1.0\n Ge Ge3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_SrNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.43\n_cell_length_c 8.96\n_cell_angle_alpha 104.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiGe2\n_chemical_formula_sum 'Sr2 Ni2 Ge4'\n_cell_volume 161.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.11 0.22 1.0\n Sr Sr7 1 0.25 0.89 0.78 1.0\n Ni Ni0 1 0.75 0.32 0.64 1.0\n Ni Ni1 1 0.25 0.68 0.36 1.0\n Ge Ge2 1 0.75 0.46 0.91 1.0\n Ge Ge3 1 0.25 0.54 0.09 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 36\nNi 1 3.3 2 36 3 -180\nGe 3 2.4 2 67 4 180\nGe 4 2.4 1 67 3 -180\nGe 4 2.4 3 39 2 88\nGe 3 2.4 4 39 7 180", + "mbid": "mb-log-kvrh-03707", + "atom_sequences": "Sr Sr Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sr Sr Ni Ni Ge Ge Ge Ge 4.21 4.43 8.96 104 90 90", + "crystal_text_llm": "4.2 4.4 9.0\n104 90 90\nSr\n0.75 0.11 0.22\nSr\n0.25 0.89 0.78\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.46 0.91\nGe\n0.25 0.54 0.09\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50", + "slices": "Sr Sr Ni Ni Ge Ge Ge Ge 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 7 o o o 0 7 + o o 0 4 o - - 0 4 o o - 0 6 o - o 0 6 o o o 0 2 o o o 1 6 - o o 1 6 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 7 o o o 1 7 o + o 1 3 o o o 1 5 o o + 1 5 o + + 2 7 o o o 2 7 + o o 2 6 o - o 2 6 o o o 2 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 7 o o o 3 7 o + o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4mm\nNd (1a) B12[Pt@]34[Pt@]56[Pt@]73[Pt@]38[Pt@]95[Pt@@]56[Nd]6%10%114[Pt]4%12%13[Pt@@]1([Pt@@]12B5[Pt]6%121B%13[Pt@]89%11)B4[Pt@]73%10\nPt (1b) [Nd][Pt]1234[B@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11\nB (1b) [Pt][B]12[Pt]3[Pt]1[Pt][Pt]23\nPt (2c) [Pt]1[Pt]2B3[Pt]1[Pt]1423[Pt]2B4[Pt]1[Pt]2", + "composition": "BNdPt3", + "cif_symmetrized": "data_NdBPt3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural NdBPt3\n_chemical_formula_sum 'Nd1 B1 Pt3'\n_cell_volume 83.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.98 1.0\n B B1 1 0.5 0.5 0.69 1.0\n Pt Pt2 2 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.1 1.0\n", + "cif_p1": "data_NdBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdBPt3\n_chemical_formula_sum 'Nd1 B1 Pt3'\n_cell_volume 83.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.0 0.98 1.0\n B B0 1 0.5 0.5 0.69 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.1 1.0\n Pt Pt4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Nd\nB 1 3.2\nPt 2 2.2 1 68\nPt 3 2.9 2 70 1 -138\nPt 2 2.2 3 80 4 -67", + "mbid": "mb-log-kvrh-03708", + "atom_sequences": "Nd B Pt Pt Pt", + "atom_sequences_plusplus": "Nd B Pt Pt Pt 4.05 4.05 5.1 90 90 90", + "crystal_text_llm": "4.1 4.1 5.1\n90 90 90\nNd\n0.00 0.00 0.98\nB\n0.50 0.50 0.69\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.10\nPt\n0.50 0.00 0.50", + "slices": "Nd B Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - - + 0 3 - o + 0 3 o - + 0 3 o o + 0 4 - o o 0 4 - o + 0 4 o o o 0 4 o o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o + " + }, + { + "local_env": "P-62m\nNi (1a) [Zn]12[Tb]34[Zn]5[Tb]61[Zn]1[Ni]7825[Zn]3[Tb]1([Zn]47)[Zn]68\nNi (2d) [Tb]1234[Tb]567[Zn]891[Tb]1%104[Tb]4%11%123[Zn]325[Tb]2574[Tb]4681[Ni]9%1132[Zn]%10%1254\nTb (3f) [Zn]1[Ni]2[Zn][Ni]345[Tb]672([Ni]1[Zn]3)[Ni]([Zn]7[Ni]6[Zn]4)[Zn]5\nZn (3g) [Zn]12345[Ni]678[Tb]9%10%112[Ni]2%121[Tb]1369[Tb]367[Ni]795[Tb]521[Tb]1%11%12[Ni]24([Tb]8%103[Zn]692)[Zn]751", + "composition": "Ni3Tb3Zn3", + "cif_symmetrized": "data_TbZnNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TbZnNi\n_chemical_formula_sum 'Tb3 Zn3 Ni3'\n_cell_volume 162.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 3 0.0 0.59 0.0 1.0\n Zn Zn1 3 0.0 0.24 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbZnNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbZnNi\n_chemical_formula_sum 'Tb3 Zn3 Ni3'\n_cell_volume 162.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.0 0.59 0.0 1.0\n Tb Tb7 1 0.41 0.41 0.0 1.0\n Tb Tb8 1 0.59 0.0 0.0 1.0\n Zn Zn3 1 0.24 0.0 0.5 1.0\n Zn Zn4 1 0.76 0.76 0.5 1.0\n Zn Zn5 1 0.0 0.24 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.33 0.5 1.0\n Ni Ni2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nTb 2 3.7 1 155\nZn 3 3.1 2 54 1 -49\nZn 2 3.1 4 98 3 -96\nZn 4 2.9 1 24 2 160\nNi 6 2.5 4 55 2 71\nNi 5 2.7 4 30 3 -38\nNi 6 2.7 5 30 2 -112", + "mbid": "mb-log-kvrh-03714", + "atom_sequences": "Tb Tb Tb Zn Zn Zn Ni Ni Ni", + "atom_sequences_plusplus": "Tb Tb Tb Zn Zn Zn Ni Ni Ni 7.03 7.03 3.78 90 90 120", + "crystal_text_llm": "7.0 7.0 3.8\n90 90 119\nTb\n0.00 0.59 0.00\nTb\n0.41 0.41 0.00\nTb\n0.59 0.00 0.00\nZn\n0.24 0.00 0.50\nZn\n0.76 0.76 0.50\nZn\n0.00 0.24 0.50\nNi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.50\nNi\n0.33 0.67 0.50", + "slices": "Tb Tb Tb Zn Zn Zn Ni Ni Ni 0 7 - o - 0 7 - o o 0 4 - o - 0 4 - o o 0 6 o + o 0 5 o o - 0 5 o o o 0 3 o + - 0 3 o + o 0 8 o o - 0 8 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 8 o o - 1 8 o o o 1 7 o o - 1 7 o o o 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 2 8 o - - 2 8 o - o 2 7 o o - 2 7 o o o 2 3 o o - 2 3 o o o 2 4 o - - 2 4 o - o 2 5 + o - 2 5 + o o 2 6 + o o 3 4 - - o 3 6 o o o 3 6 o o + 3 5 o o o 3 8 o - o 3 7 o o o 4 8 o o o 4 7 o o o 4 6 + + o 4 6 + + + 4 5 + + o 5 7 - o o 5 6 o o o 5 6 o o + 5 8 o o o " + }, + { + "local_env": "Fddd\nMg (4f) [Mg][Cu]123([Mg])[Mg][Cu]45([Mg])([Mg])[Mg][Cu]5([Mg][Cu]3([Mg]1)([Mg]2)[Mg])([Mg]4)[Mg]\nMg (4g) [Mg][Cu]123[Mg][Cu]456([Mg][Cu]73([Mg]1)([Mg]2)[Mg][Mg][Cu]6([Mg]7)([Mg]4)[Mg]5)[Mg].[Mg]\nCu (4g) [Mg][Cu]123[Mg][Mg][Cu]45([Cu]3([Mg]1)([Mg]2)([Mg]4)[Mg]5)[Mg]", + "composition": "Cu4Mg8", + "cif_symmetrized": "data_Mg2Cu\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.24\n_cell_length_b 9.05\n_cell_length_c 18.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg32 Cu16'\n_cell_volume 868.85\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 16 0.0 0.0 0.08 1.0\n Mg Mg1 16 0.0 0.17 0.5 1.0\n Cu Cu2 16 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Mg2Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 9.53\n_cell_angle_alpha 97.93\n_cell_angle_beta 97.93\n_cell_angle_gamma 119.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg8 Cu4'\n_cell_volume 217.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.46 0.71 0.42 1.0\n Mg Mg1 1 0.29 0.54 0.08 1.0\n Mg Mg2 1 0.54 0.29 0.58 1.0\n Mg Mg3 1 0.71 0.46 0.92 1.0\n Mg Mg4 1 0.29 0.71 0.75 1.0\n Mg Mg5 1 0.96 0.04 0.75 1.0\n Mg Mg6 1 0.71 0.29 0.25 1.0\n Mg Mg7 1 0.04 0.96 0.25 1.0\n Cu Cu8 1 0.0 0.25 0.5 1.0\n Cu Cu9 1 0.75 1.0 1.0 1.0\n Cu Cu10 1 1.0 0.75 0.5 1.0\n Cu Cu11 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 120\nMg 3 3.1 1 120 2 180\nMg 3 3.4 4 63 1 -30\nMg 4 3.4 3 63 5 180\nMg 1 3.4 2 63 3 30\nMg 2 3.4 1 63 5 60\nCu 3 2.7 5 52 1 -67\nCu 4 2.7 5 52 3 142\nCu 1 2.7 7 52 3 67\nCu 2 2.7 7 52 1 -142", + "mbid": "mb-log-kvrh-03718", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu 5.23 5.23 9.53 97 97 119", + "crystal_text_llm": "5.2 5.2 9.5\n97 97 119\nMg\n0.46 0.71 0.42\nMg\n0.29 0.54 0.08\nMg\n0.54 0.29 0.58\nMg\n0.71 0.46 0.92\nMg\n0.29 0.71 0.75\nMg\n0.96 0.04 0.75\nMg\n0.71 0.29 0.25\nMg\n0.04 0.96 0.25\nCu\n0.00 0.25 0.50\nCu\n0.75 1.00 1.00\nCu\n1.00 0.75 0.50\nCu\n0.25 0.00 0.00", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu 0 1 o o o 0 7 o - o 0 7 o o o 0 7 + o o 0 6 - o o 0 6 o + o 0 6 o o o 0 8 o o o 0 8 + + o 0 2 o + o 0 2 o o o 0 4 o o o 0 10 - o o 0 10 o o o 0 5 o + o 1 5 - o - 1 3 - o - 1 3 o o - 1 9 - - - 1 9 o o - 1 6 - o o 1 6 o o o 1 6 o + o 1 11 o + o 1 11 o o o 1 4 o o - 1 7 o o o 1 7 o - o 1 7 + o o 2 8 o o o 2 8 + o o 2 7 o - o 2 10 - - o 2 10 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o - o 2 4 + o o 2 6 o o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + o o 3 5 - o o 3 5 o + o 3 5 o o o 3 11 o o + 3 11 + + + 3 9 o o o 3 9 o - o 3 6 o o + 3 7 + o + 4 8 o o o 4 10 - o o 4 11 o + + 4 5 - + o 4 5 - o o 4 5 o + o 4 9 o o o 5 9 o - o 5 8 + o o 5 10 o - o 5 11 + o + 6 11 o o o 6 7 o - o 6 7 + o o 6 7 + - o 6 9 o - - 6 8 + o o 6 10 o o o 7 9 - o - 7 8 o + o 7 10 - o o 7 11 o + o 8 10 - o o 8 10 - - o 9 11 o + + 9 11 + + + " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Ga]2[Sc]3[Sc]4[Ga]1[Sc@]15[Sc]2[Sc]2[Sc]1[Ga]5[Sc@@]14[Sc]3[Ga]21\nGa (4g) [Sc]1[Sc][Sc]1[Ga]1[Ga]2[Mg][Sc]3[Sc@@]1([Mg]2)[Sc]3\nSc (4h) [Mg]1[Ga]2[Mg][Ga]3[Ga]1[Sc]1423[Ga]2[Mg][Ga]4[Ga]1[Mg]2", + "composition": "Ga4Mg2Sc4", + "cif_symmetrized": "data_Mg(ScGa)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.15\n_cell_length_b 7.15\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Mg(ScGa)2\n_chemical_formula_sum 'Mg2 Sc4 Ga4'\n_cell_volume 202.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n Sc Sc1 4 0.17 0.67 0.5 1.0\n Ga Ga2 4 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_Mg(ScGa)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 7.15\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(ScGa)2\n_chemical_formula_sum 'Mg2 Sc4 Ga4'\n_cell_volume 202.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sc Sc2 1 0.5 0.33 0.17 1.0\n Sc Sc3 1 0.5 0.83 0.33 1.0\n Sc Sc4 1 0.5 0.67 0.83 1.0\n Sc Sc5 1 0.5 0.17 0.67 1.0\n Ga Ga6 1 0.0 0.87 0.63 1.0\n Ga Ga7 1 0.0 0.63 0.13 1.0\n Ga Ga8 1 0.0 0.37 0.87 1.0\n Ga Ga9 1 0.0 0.13 0.37 1.0\n", + "zmatrix": "Mg\nMg 1 5.1\nSc 1 3.3 2 40\nSc 1 3.3 3 69 2 -149\nSc 1 3.3 4 69 3 118\nSc 1 3.3 5 69 3 59\nGa 1 2.8 5 55 4 -63\nGa 1 2.8 4 55 3 -63\nGa 1 2.8 6 55 5 -63\nGa 1 2.8 2 26 3 -112", + "mbid": "mb-log-kvrh-03722", + "atom_sequences": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga", + "atom_sequences_plusplus": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga 3.95 7.15 7.15 90 90 90", + "crystal_text_llm": "4.0 7.2 7.2\n90 90 90\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nSc\n0.50 0.33 0.17\nSc\n0.50 0.83 0.33\nSc\n0.50 0.67 0.83\nSc\n0.50 0.17 0.67\nGa\n0.00 0.87 0.63\nGa\n0.00 0.63 0.13\nGa\n0.00 0.37 0.87\nGa\n0.00 0.13 0.37", + "slices": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o o o 0 9 o o o 0 8 o o o 0 7 o o o 0 6 o o o 1 4 - - - 1 4 o - - 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 - o o 1 2 o o o 1 6 o - - 1 7 o - o 1 8 o o - 1 9 o o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 8 o o - 2 8 + o - 2 4 o o - 3 7 o o o 3 7 + o o 3 9 o + o 3 9 + + o 3 6 o o o 3 6 + o o 3 5 o + o 4 7 o o + 4 7 + o + 4 8 o o o 4 8 + o o 4 6 o o o 4 6 + o o 5 9 o o o 5 9 + o o 5 6 o - o 5 6 + - o 5 8 o o o 5 8 + o o 6 9 o + o 7 8 o o - " + }, + { + "local_env": "P6_3/mmc\nCa (2a) [Au]1=[Sb][Au]2[Ca][Sb]1[Au]=[Sb]2.[Au]1=[Sb][Au]=[Sb][Au]=[Sb]1\nAu (2c) [Ca][Sb]1[Ca][Sb]2[Au]1([Ca])([Ca])[Sb]([Ca]2)[Ca]\nSb (2d) [Ca]1[Au]234[Ca][Au]561[Sb]4[Au]([Ca]2)([Ca]3)([Ca]5)[Ca]6", + "composition": "Au2Ca2Sb2", + "cif_symmetrized": "data_CaSbAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaSbAu\n_chemical_formula_sum 'Ca2 Sb2 Au2'\n_cell_volume 157.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CaSbAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbAu\n_chemical_formula_sum 'Ca2 Sb2 Au2'\n_cell_volume 157.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nSb 2 3.4 1 127\nSb 2 3.4 1 53 3 -60\nAu 4 2.7 2 67 1 71\nAu 3 2.7 2 67 4 -66", + "mbid": "mb-log-kvrh-03727", + "atom_sequences": "Ca Ca Sb Sb Au Au", + "atom_sequences_plusplus": "Ca Ca Sb Sb Au Au 4.7 4.7 8.24 90 90 120", + "crystal_text_llm": "4.7 4.7 8.2\n90 90 119\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Ca Ca Sb Sb Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Pm-3m\nPb (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Pb@@]82[Sc]%10314\nB (1b) [Sc]12[Sc@@]34[Sc]562[B@@]21[Sc]145[Sc]3[Sc@@]621\nSc (3c) [B][Sc][B]", + "composition": "BPbSc3", + "cif_symmetrized": "data_Sc3BPb\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3BPb\n_chemical_formula_sum 'Sc3 B1 Pb1'\n_cell_volume 103.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Pb Pb2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3BPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3BPb\n_chemical_formula_sum 'Sc3 B1 Pb1'\n_cell_volume 103.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 60\nB 1 2.3 2 45 3 55\nPb 1 3.3 2 60 3 -71", + "mbid": "mb-log-kvrh-03734", + "atom_sequences": "Sc Sc Sc B Pb", + "atom_sequences_plusplus": "Sc Sc Sc B Pb 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nB\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00", + "slices": "Sc Sc Sc B Pb 0 3 o - o 0 3 o o o 0 4 + o + 0 4 + o o 0 4 o o + 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o + + 1 4 o + o 1 4 o o + 1 4 o o o 2 3 o o - 2 3 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o " + }, + { + "local_env": "P6_3/mmc\nBa (2a) [Sb]1=[Cu][Sb]2[Ba][Cu]1[Sb]=[Cu]2.[Sb]1=[Cu][Sb]=[Cu][Sb]=[Cu]1\nCu (2c) [Ba][Sb]1[Ba][Sb]2[Cu]31([Ba])[Ba][Ba][Sb]3[Ba]2\nSb (2d) [Ba]1[Cu]234[Ba][Cu]561[Sb]4[Cu]([Ba]2)([Ba]3)([Ba]5)[Ba]6", + "composition": "Ba2Cu2Sb2", + "cif_symmetrized": "data_BaCuSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BaCuSb\n_chemical_formula_sum 'Ba2 Cu2 Sb2'\n_cell_volume 178.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n Sb Sb2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_BaCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuSb\n_chemical_formula_sum 'Ba2 Cu2 Sb2'\n_cell_volume 178.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.5 1.0\n Ba Ba5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.67 0.33 0.75 1.0\n Cu Cu1 1 0.33 0.67 0.25 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ba\nBa 1 4.8\nCu 1 3.6 2 132\nCu 1 3.6 2 48 3 60\nSb 3 2.7 1 68 4 70\nSb 4 2.7 1 68 2 -69", + "mbid": "mb-log-kvrh-03752", + "atom_sequences": "Ba Ba Cu Cu Sb Sb", + "atom_sequences_plusplus": "Ba Ba Cu Cu Sb Sb 4.63 4.63 9.59 90 90 120", + "crystal_text_llm": "4.6 4.6 9.6\n90 90 119\nBa\n0.00 0.00 0.50\nBa\n0.00 0.00 0.00\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25", + "slices": "Ba Ba Cu Cu Sb Sb 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - - - 1 4 o - - 1 4 o o - 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "R-3c\nPd (2b) F[Pd](F)(F)(F)(F)F\nF (6e) F[Pd].[Pd]", + "composition": "F6Pd2", + "cif_symmetrized": "data_PdF3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 14.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd6 F18'\n_cell_volume 331.91\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 6 0.0 0.0 0.0 1.0\n F F1 18 0.0 0.36 0.75 1.0\n", + "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 54.96\n_cell_angle_beta 54.96\n_cell_angle_gamma 54.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd2 F6'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.75 0.11 0.39 1.0\n F F1 1 0.11 0.39 0.75 1.0\n F F2 1 0.61 0.25 0.89 1.0\n F F3 1 0.89 0.61 0.25 1.0\n F F4 1 0.25 0.89 0.61 1.0\n F F5 1 0.39 0.75 0.11 1.0\n", + "zmatrix": "Pd\nPd 1 7.1\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", + "mbid": "mb-log-kvrh-03758", + "atom_sequences": "Pd Pd F F F F F F", + "atom_sequences_plusplus": "Pd Pd F F F F F F 5.62 5.62 5.62 54 54 54", + "crystal_text_llm": "5.6 5.6 5.6\n54 54 54\nPd\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.75 0.11 0.39\nF\n0.11 0.39 0.75\nF\n0.61 0.25 0.89\nF\n0.89 0.61 0.25\nF\n0.25 0.89 0.61\nF\n0.39 0.75 0.11", + "slices": "Pd Pd F F F F F F 0 3 o o o 0 7 o o o 0 6 o o o 0 2 o o o 0 4 o o o 0 5 o o o 1 5 - - o 1 4 - o - 1 2 - o o 1 6 o - - 1 7 o - o 1 3 o o - " + }, + { + "local_env": "Pm-3m\nSn (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Sn@@]82[Sc]%10314\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", + "composition": "CSc3Sn", + "cif_symmetrized": "data_Sc3SnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3SnC\n_chemical_formula_sum 'Sc3 Sn1 C1'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3SnC\n_chemical_formula_sum 'Sc3 Sn1 C1'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Sn Sn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nSn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-03763", + "atom_sequences": "Sc Sc Sc Sn C", + "atom_sequences_plusplus": "Sc Sc Sc Sn C 4.54 4.54 4.54 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc Sn C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Lu]345[Lu]671[Lu@]15[Lu@]58[Lu@@]94[Lu]423[Lu@@]26[Lu@]37[Lu@]18[Lu@]13[Lu@]42[Lu@]591\nN (1b) [Lu][N@]12[Lu@@]34[Lu@]51[Lu]123[Lu]4[Lu]51\nLu (3c) [N][Lu][N]", + "composition": "InLu3N", + "cif_symmetrized": "data_Lu3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Lu3InN\n_chemical_formula_sum 'Lu3 In1 N1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Lu3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu3InN\n_chemical_formula_sum 'Lu3 In1 N1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.5 0.5 0.0 1.0\n Lu Lu3 1 0.0 0.5 0.5 1.0\n Lu Lu4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 3.3\nLu 1 3.3 2 60\nIn 1 3.3 2 60 3 71\nN 1 2.3 2 45 3 -55", + "mbid": "mb-log-kvrh-03766", + "atom_sequences": "Lu Lu Lu In N", + "atom_sequences_plusplus": "Lu Lu Lu In N 4.68 4.68 4.68 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nLu\n0.50 0.50 0.00\nLu\n0.00 0.50 0.50\nLu\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Lu Lu Lu In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [B]1[Fe]2345[Fe]671[B][Fe]1897[Tb]7%10%114[Fe]51([B]3)([Tb][Fe]134[Fe]57([Tb]2)([Fe]2%11([Tb]6)([Fe]%101([Tb]9)([B]4)[B]2)[B]5)[B]3)[B]8\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", + "composition": "B2Fe2Tb", + "cif_symmetrized": "data_Tb(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 9.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(FeB)2\n_chemical_formula_sum 'Tb2 Fe4 B4'\n_cell_volume 124.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Tb(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 5.37\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(FeB)2\n_chemical_formula_sum 'Tb1 Fe2 B2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Tb\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -86\nB 2 2.0 3 50 4 180", + "mbid": "mb-log-kvrh-03767", + "atom_sequences": "Tb Fe Fe B B", + "atom_sequences_plusplus": "Tb Fe Fe B B 3.63 3.63 5.37 109 109 90", + "crystal_text_llm": "3.6 3.6 5.4\n109 109 90\nTb\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", + "slices": "Tb Fe Fe B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P-1\nO (2i) [Li]O[Si]([Li])[Li].[Li].[Li]\nO (2i) [Li]O[Si].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nO (2i) [Li][Si]O[Li].[Li].[Li]\nO (2i) [Li][Si]O[Li].[Li][Li].[Li]\nSi (2i) [O][Si]([O])([O])[O]", + "composition": "Li8O8Si2", + "cif_symmetrized": "data_Li4SiO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.06\n_cell_length_b 5.07\n_cell_length_c 7.6\n_cell_angle_alpha 82.74\n_cell_angle_beta 71.01\n_cell_angle_gamma 68.36\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Li4SiO4\n_chemical_formula_sum 'Li8 Si2 O8'\n_cell_volume 171.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.08 0.25 0.41 1.0\n Li Li1 2 0.24 0.26 0.99 1.0\n Li Li2 2 0.39 0.79 0.81 1.0\n Li Li3 2 0.49 0.24 0.56 1.0\n Si Si4 2 0.16 0.78 0.24 1.0\n O O5 2 0.15 0.66 0.05 1.0\n O O6 2 0.18 0.03 0.63 1.0\n O O7 2 0.3 0.52 0.37 1.0\n O O8 2 0.36 0.99 0.19 1.0\n", + "cif_p1": "data_Li4SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.07\n_cell_length_c 7.6\n_cell_angle_alpha 82.74\n_cell_angle_beta 71.01\n_cell_angle_gamma 68.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4SiO4\n_chemical_formula_sum 'Li8 Si2 O8'\n_cell_volume 171.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.76 0.74 0.01 1.0\n Li Li1 1 0.24 0.26 0.99 1.0\n Li Li2 1 0.51 0.76 0.44 1.0\n Li Li3 1 0.49 0.24 0.56 1.0\n Li Li4 1 0.08 0.25 0.41 1.0\n Li Li5 1 0.92 0.75 0.59 1.0\n Li Li6 1 0.61 0.21 0.19 1.0\n Li Li7 1 0.39 0.79 0.81 1.0\n Si Si16 1 0.84 0.22 0.76 1.0\n Si Si17 1 0.16 0.78 0.24 1.0\n O O8 1 0.64 0.01 0.81 1.0\n O O9 1 0.36 0.99 0.19 1.0\n O O10 1 0.3 0.52 0.37 1.0\n O O11 1 0.7 0.48 0.63 1.0\n O O12 1 0.82 0.97 0.37 1.0\n O O13 1 0.18 0.03 0.63 1.0\n O O14 1 0.15 0.66 0.05 1.0\n O O15 1 0.85 0.34 0.95 1.0\n", + "zmatrix": "Li\nLi 1 7.5\nLi 1 3.1 2 21\nLi 3 2.7 2 40 1 0\nLi 4 2.7 3 98 2 114\nLi 3 2.7 4 98 1 -114\nLi 5 2.6 4 60 1 34\nLi 6 2.6 3 60 2 -34\nSi 4 2.7 8 56 2 -73\nSi 3 2.7 7 56 1 73\nO 9 1.7 2 45 4 -65\nO 10 1.7 1 45 3 65\nO 10 1.7 5 41 7 -57\nO 9 1.7 6 41 8 57\nO 6 2.0 3 51 12 1\nO 5 2.0 4 51 11 -1\nO 10 1.6 12 113 13 -124\nO 9 1.6 11 113 14 124", + "mbid": "mb-log-kvrh-03772", + "atom_sequences": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O 5.06 5.07 7.6 82 71 68", + "crystal_text_llm": "5.1 5.1 7.6\n82 71 68\nLi\n0.76 0.74 0.01\nLi\n0.24 0.26 0.99\nLi\n0.51 0.76 0.44\nLi\n0.49 0.24 0.56\nLi\n0.08 0.25 0.41\nLi\n0.92 0.75 0.59\nLi\n0.61 0.21 0.19\nLi\n0.39 0.79 0.81\nSi\n0.84 0.22 0.76\nSi\n0.16 0.78 0.24\nO\n0.64 0.01 0.81\nO\n0.36 0.99 0.19\nO\n0.30 0.52 0.37\nO\n0.70 0.48 0.63\nO\n0.82 0.97 0.37\nO\n0.18 0.03 0.63\nO\n0.15 0.66 0.05\nO\n0.85 0.34 0.95", + "slices": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O 0 17 o o - 0 10 o + - 0 11 o o o 0 16 + o o 1 17 - o o 1 10 o o o 1 11 o - + 1 16 o o + 2 12 o o o 2 11 o o o 2 15 o + o 2 13 o o o 2 14 o o o 3 15 o o o 3 12 o o o 3 14 o - o 3 10 o o o 3 13 o o o 4 14 - - o 4 13 - o o 4 11 o - o 4 15 o o o 4 12 o o o 5 13 o o o 5 14 o o o 5 10 o + o 5 12 + o o 5 15 + + o 6 11 o - o 6 12 o o o 6 14 o - o 6 17 o o - 7 16 o o + 7 15 o + o 7 13 o o o 7 10 o + o 8 10 o o o 8 13 o o o 8 15 + o o 8 17 o o o 9 16 o o o 9 14 - o o 9 12 o o o 9 11 o o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Au]234[Au@]56[Au@@]74[Au@@]48[Au@@]93[Au@@]32[Au@@]26[Au@@]65[Au@]5%10[Au]%11%121[Au@]15[Au@]78[Au@]51[Au@]%11([Au@]1%12[Au@@]32[Au@@]6%101)[Au@]495\nAu (2c) [Sr]1[Au@]23[Sr][Au@]45[Sr][Au@@]61[Au@]17[Au@]83[Au]391([Au@]12[Au@]63[Au@]491)[Au@]578\nAu (3g) [Sr]1[Au@]23[Sr][Au]451[Au@]16[Au@]74[Au]4851[Au@]12[Au@]34[Au]281[Sr][Au@]67[Sr]2", + "composition": "Au5Sr", + "cif_symmetrized": "data_SrAu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrAu5\n_chemical_formula_sum 'Sr1 Au5'\n_cell_volume 132.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAu5\n_chemical_formula_sum 'Sr1 Au5'\n_cell_volume 132.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nAu 1 3.3\nAu 2 2.9 1 73\nAu 3 2.9 2 60 1 -80\nAu 4 2.9 1 67 3 -140\nAu 4 2.9 5 60 2 39", + "mbid": "mb-log-kvrh-03777", + "atom_sequences": "Sr Au Au Au Au Au", + "atom_sequences_plusplus": "Sr Au Au Au Au Au 5.73 5.73 4.68 90 90 120", + "crystal_text_llm": "5.7 5.7 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", + "slices": "Sr Au Au Au Au Au 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) P1=[Cu]P=[Cu](P=[Cu]1)[Sr]P1[Cu]P=[Cu]P=[Cu]1\nP (2c) [Sr][Cu]12([Sr])[Sr][Cu]3[Sr][Cu]([P]1)([Sr]2)[Sr]3\nCu (2d) [Sr][Cu@]12P3[Sr][P@]2([Sr]3)[Sr][P]1([Sr])[Sr]", + "composition": "Cu2P2Sr2", + "cif_symmetrized": "data_SrCuP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrCuP\n_chemical_formula_sum 'Sr2 Cu2 P2'\n_cell_volume 125.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrCuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuP\n_chemical_formula_sum 'Sr2 Cu2 P2'\n_cell_volume 125.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Sr Sr5 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.25 1.0\n Cu Cu3 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nCu 2 3.2 1 48\nCu 2 3.2 3 100 1 -139\nP 4 2.4 2 68 3 -70\nP 3 2.4 2 68 1 69", + "mbid": "mb-log-kvrh-03781", + "atom_sequences": "Sr Sr Cu Cu P P", + "atom_sequences_plusplus": "Sr Sr Cu Cu P P 4.13 4.13 8.52 90 90 120", + "crystal_text_llm": "4.1 4.1 8.5\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.67 0.33 0.25\nCu\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Sr Sr Cu Cu P P 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nPd (1a) [Fe]1234[Fe]567[Fe]891[Pd]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nN (1b) [N@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [N][Fe][N]", + "composition": "Fe3NPd", + "cif_symmetrized": "data_Fe3PdN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe3PdN\n_chemical_formula_sum 'Fe3 Pd1 N1'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe3PdN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3PdN\n_chemical_formula_sum 'Fe3 Pd1 N1'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.0 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nFe 1 2.7 2 60\nPd 3 2.7 1 60 2 -71\nN 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-03786", + "atom_sequences": "Fe Fe Fe Pd N", + "atom_sequences_plusplus": "Fe Fe Fe Pd N 3.87 3.87 3.87 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Fe Fe Fe Pd N 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nZn (2c) [Zn@@]123[Zn@]45[Ru]673[Zn]389%10[Ru]%11%122[Zn@@]21[Zn]143[Ru]358[Zn@]47[Zn]6%10%12[Zn@@]5%11[Ru]921[Zn@]345\nZn (2d) [Zn@@]123[Ru@]45[Zn]673[Zn]389[Ru@]%101[Zn]1%112[Zn]2%125[Zn]5%134[Zn]68%11%12[Zn]43%10[Ru@@]12[Zn@]%134[Ru@@]795\nRu (2e) [Zn@@]123[Zn@]45[Zn@]63[Zn]378[Zn@]92[Zn@]21[Zn@@]14[Zn]4%105[Zn]567[Ru]6784[Zn]421[Zn]396[Zn]%10574\nZn (2e) [Zn@]123[Zn@]45[Ru@@]63[Zn]378[Ru@@]92[Zn@@]21[Zn@@]14[Ru]4%105[Zn]567[Zn]6784[Ru]421[Zn]396[Zn]%10574", + "composition": "Ru2Zn6", + "cif_symmetrized": "data_Zn3Ru\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 15.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zn3Ru\n_chemical_formula_sum 'Zn12 Ru4'\n_cell_volume 224.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.37 1.0\n Zn Zn1 4 0.0 0.5 0.0 1.0\n Zn Zn2 4 0.0 0.5 0.25 1.0\n Ru Ru3 4 0.0 0.0 0.12 1.0\n", + "cif_p1": "data_Zn3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 8.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 103.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Ru\n_chemical_formula_sum 'Zn6 Ru2'\n_cell_volume 112.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.63 0.63 0.26 1.0\n Zn Zn1 1 0.37 0.37 0.74 1.0\n Zn Zn2 1 0.5 0.0 0.0 1.0\n Zn Zn3 1 0.0 0.5 0.0 1.0\n Zn Zn4 1 0.75 0.25 0.5 1.0\n Zn Zn5 1 0.25 0.75 0.5 1.0\n Ru Ru6 1 0.88 0.88 0.77 1.0\n Ru Ru7 1 0.12 0.12 0.23 1.0\n", + "zmatrix": "Zn\nZn 1 4.6\nZn 1 2.8 2 108\nZn 3 2.7 1 61 2 100\nZn 2 2.7 1 30 3 59\nZn 1 2.7 2 30 5 180\nRu 2 2.7 5 63 6 -73\nRu 3 2.6 4 59 1 70", + "mbid": "mb-log-kvrh-03791", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Ru Ru", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Ru Ru 3.79 3.79 8.25 103 103 90", + "crystal_text_llm": "3.8 3.8 8.2\n103 103 90\nZn\n0.63 0.63 0.26\nZn\n0.37 0.37 0.74\nZn\n0.50 0.00 0.00\nZn\n0.00 0.50 0.00\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nRu\n0.88 0.88 0.77\nRu\n0.12 0.12 0.23", + "slices": "Zn Zn Zn Zn Zn Zn Ru Ru 0 2 o o o 0 2 o + o 0 3 o o o 0 3 + o o 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 1 5 o - o 1 5 o o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 3 o o + 1 3 + o + 1 2 o o + 1 2 o + + 2 6 - - - 2 6 o - - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 7 o o o 2 7 + o o 3 6 - - - 3 6 - o - 3 7 o o o 3 7 o + o 4 7 o o o 4 7 + o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 4 6 o - o 4 6 o o o 5 7 o o o 5 7 o + o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "Cmcm\nHo (2c) [Ge][Ho]123[Ge]4[Ge@]56[Ge]3[Ho]376[Ge]2[Ge@]27[Ge]1[Ho]4532\nGe (2c) [Ho]12[Ho@]34[Ho@@]51[Ho]162[Ho]275[Ge@@]54[Ge@]41[Ge@@]13[Ho]624[Ho@@]751", + "composition": "Ge2Ho2", + "cif_symmetrized": "data_HoGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.27\n_cell_length_b 10.69\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HoGe\n_chemical_formula_sum 'Ho4 Ge4'\n_cell_volume 180.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_HoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 4.27\n_cell_length_c 5.76\n_cell_angle_alpha 111.79\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGe\n_chemical_formula_sum 'Ho2 Ge2'\n_cell_volume 90.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.25 0.86 0.72 1.0\n Ho Ho3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", + "zmatrix": "Ho\nHo 1 3.8\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 180", + "mbid": "mb-log-kvrh-03799", + "atom_sequences": "Ho Ho Ge Ge", + "atom_sequences_plusplus": "Ho Ho Ge Ge 3.95 4.27 5.76 111 90 90", + "crystal_text_llm": "3.9 4.3 5.8\n111 90 90\nHo\n0.25 0.86 0.72\nHo\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", + "slices": "Ho Ho Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Immm\nZr (1d) [Cu]12[Cu]3[Si]452[Zr]2678[Si]1[Cu]1[Cu]([Si]32)[Si]261[Cu]1[Si]8[Cu]4[Cu]5[Si]7[Cu]21\nSi (2h) [Zr]12345[Zr]678[Zr]9%101[Cu]1%112[Si]2%12%134[Cu]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331\nZr (2i) [Cu]12[Cu]345[Si@@]62[Cu]275[Si@@]54[Cu]3[Si@@]34[Zr]89%10%11[Si@@]%121[Zr@]3([Si@@]8%12[Cu@@]629)[Si@@]4%11[Cu@@]75%10\nSi (2j) [Zr][Cu]123[Cu@]45[Si]6781[Cu]193[Zr]324[Cu]256[Cu@@]47[Cu@@]81[Zr]9324\nCu (4l) [Zr]12[Si]3[Cu@@]42[Si]1[Cu]1234[Si]3[Zr@@]42[Si]1[Zr]34", + "composition": "Cu4Si4Zr3", + "cif_symmetrized": "data_Zr3(CuSi)4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.95\n_cell_length_b 6.42\n_cell_length_c 13.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Zr3(CuSi)4\n_chemical_formula_sum 'Zr6 Cu8 Si8'\n_cell_volume 332.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.12 1.0\n Zr Zr1 2 0.0 0.5 0.0 1.0\n Cu Cu2 8 0.0 0.19 0.33 1.0\n Si Si3 4 0.0 0.31 0.5 1.0\n Si Si4 4 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_Zr3(CuSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.42\n_cell_length_c 7.57\n_cell_angle_alpha 115.08\n_cell_angle_beta 105.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(CuSi)4\n_chemical_formula_sum 'Zr3 Cu4 Si4'\n_cell_volume 166.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr8 1 0.88 0.88 0.75 1.0\n Zr Zr9 1 0.12 0.12 0.25 1.0\n Zr Zr10 1 0.0 0.5 0.0 1.0\n Cu Cu4 1 0.33 0.52 0.66 1.0\n Cu Cu5 1 0.67 0.86 0.34 1.0\n Cu Cu6 1 0.33 0.14 0.66 1.0\n Cu Cu7 1 0.67 0.48 0.34 1.0\n Si Si0 1 0.5 0.81 0.0 1.0\n Si Si1 1 0.5 0.19 0.0 1.0\n Si Si2 1 0.78 0.28 0.57 1.0\n Si Si3 1 0.22 0.72 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 5.0\nZr 2 3.6 1 74\nCu 1 2.9 2 31 3 125\nCu 1 3.0 3 32 4 180\nCu 4 2.5 2 66 1 -128\nCu 5 2.5 2 25 1 65\nSi 5 2.4 3 58 7 132\nSi 7 2.4 3 58 2 71\nSi 4 2.4 6 59 7 -30\nSi 7 2.4 5 59 4 30", + "mbid": "mb-log-kvrh-03808", + "atom_sequences": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si 3.95 6.42 7.57 115 105 90", + "crystal_text_llm": "3.9 6.4 7.6\n115 105 89\nZr\n0.88 0.88 0.75\nZr\n0.12 0.12 0.25\nZr\n0.00 0.50 0.00\nCu\n0.33 0.52 0.66\nCu\n0.67 0.86 0.34\nCu\n0.33 0.14 0.66\nCu\n0.67 0.48 0.34\nSi\n0.50 0.81 0.00\nSi\n0.50 0.19 0.00\nSi\n0.78 0.28 0.57\nSi\n0.22 0.72 0.43", + "slices": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si 0 10 o o o 0 10 + o o 0 6 o o o 0 4 o o o 0 7 o o + 0 7 + o + 0 3 o o o 0 3 + o o 0 5 o + o 0 5 + + o 0 8 o + + 0 8 + + + 0 1 + + + 1 7 - - o 1 7 o - o 1 4 - - o 1 4 o - o 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 5 o o o 1 3 o o o 2 9 - o - 2 5 - o - 2 5 o o - 2 8 - o o 2 8 o o o 2 6 - o o 2 6 o o o 2 7 - o o 2 7 o o o 2 3 - o - 2 3 o o - 2 4 - o o 2 4 o o o 2 10 o o o 3 9 - o o 3 9 o o o 3 10 o o o 3 5 o o o 3 7 o o + 4 7 o o o 4 10 o o o 4 10 + o o 4 6 o o o 4 9 o + o 5 10 o - o 5 9 - o o 5 9 o o o 5 8 o o + 6 8 o o o 6 10 o o o 6 10 + o o 6 9 o o o 7 8 o + o " + }, + { + "local_env": "Pnma\nGe (4c) [Ni]1234[Ti@@]56[Ti@@]71[Ti@@]12[Ni]284[Ge@]43[Ni]352[Ti@]26[Ni]714[Ti@]832\nTi (4c) [Ni]1[Ge]2[Ni]3[Ge@@]45[Ti]6782[Ge]1[Ni]1[Ni]346[Ge@@]81[Ni][Ge]7[Ni]5\nNi (4c) [Ti]12[Ni]345[Ti]6[Ti]7[Ti]892[Ge@]37[Ni]2375[Ni]5%101[Ge@]42[Ti@@]15[Ti@]9([Ge@]83%10)[Ge@@]671", + "composition": "Ge4Ni4Ti4", + "cif_symmetrized": "data_TiNiGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.26\n_cell_length_b 3.75\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiNiGe\n_chemical_formula_sum 'Ti4 Ni4 Ge4'\n_cell_volume 167.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.03 0.25 0.81 1.0\n Ni Ni1 4 0.14 0.25 0.44 1.0\n Ge Ge2 4 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_TiNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.26\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiGe\n_chemical_formula_sum 'Ti4 Ni4 Ge4'\n_cell_volume 167.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.47 0.69 1.0\n Ti Ti1 1 0.25 0.53 0.31 1.0\n Ti Ti2 1 0.25 0.03 0.19 1.0\n Ti Ti3 1 0.75 0.97 0.81 1.0\n Ni Ni4 1 0.75 0.86 0.44 1.0\n Ni Ni5 1 0.75 0.36 0.06 1.0\n Ni Ni6 1 0.25 0.14 0.56 1.0\n Ni Ni7 1 0.25 0.64 0.94 1.0\n Ge Ge8 1 0.75 0.24 0.38 1.0\n Ge Ge9 1 0.25 0.76 0.62 1.0\n Ge Ge10 1 0.75 0.74 0.12 1.0\n Ge Ge11 1 0.25 0.26 0.88 1.0\n", + "zmatrix": "Ti\nTi 1 3.3\nTi 2 3.3 1 98\nTi 1 3.3 2 98 3 180\nNi 4 2.8 2 32 1 111\nNi 2 2.8 3 58 5 47\nNi 3 2.8 1 32 2 -111\nNi 1 2.8 4 58 7 -47\nGe 7 2.4 6 27 2 -117\nGe 5 2.4 8 27 1 117\nGe 5 2.4 6 31 2 -110\nGe 7 2.4 8 31 1 110", + "mbid": "mb-log-kvrh-03810", + "atom_sequences": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge 3.75 6.26 7.17 90 90 90", + "crystal_text_llm": "3.7 6.3 7.2\n90 90 90\nTi\n0.75 0.47 0.69\nTi\n0.25 0.53 0.31\nTi\n0.25 0.03 0.19\nTi\n0.75 0.97 0.81\nNi\n0.75 0.86 0.44\nNi\n0.75 0.36 0.06\nNi\n0.25 0.14 0.56\nNi\n0.25 0.64 0.94\nGe\n0.75 0.24 0.38\nGe\n0.25 0.76 0.62\nGe\n0.75 0.74 0.12\nGe\n0.25 0.26 0.88", + "slices": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge 0 6 o o o 0 6 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 7 + o o 0 8 o o o 0 5 o o + 0 3 o - o 0 3 o o o 0 4 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 2 o o o 1 2 o + o 1 6 o o o 1 7 o o - 1 9 o o o 2 10 - - o 2 10 o - o 2 4 - - o 2 4 o - o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 7 o - - 2 11 o o - 2 6 o o o 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 6 o + o 3 6 + + o 3 11 o + o 3 11 + + o 3 4 o o o 3 10 o o + 3 5 o + + 4 9 o o o 4 9 + o o 4 6 o + o 4 6 + + o 4 10 o o o 4 8 o + o 5 11 o o - 5 11 + o - 5 7 o o - 5 7 + o - 5 8 o o o 5 10 o o o 6 8 - o o 6 8 o o o 6 9 o - o 6 11 o o o 7 10 - o + 7 10 o o + 7 11 o o o 7 9 o o o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Pd]2345[Pd@]67[Pd]89%101[Pd@]12[Pd@@]23[Pd]3%11%125[Pd@]46[Pd@@]4%11[Pd]56%11%12[Pd@@]23[Pd@@]26[Pd@@]36[Pd@]81[Pd]18%103[Pd@@]79[Pd@@]31[Pd]5268[Pd@@]4%113\nPd (2c) [Ca]1[Pd@]23[Ca][Pd@]45[Ca][Pd@@]61[Pd@@]17[Pd@@]83[Pd]391([Pd@@]12[Pd@@]63[Pd@@]491)[Pd@@]578\nPd (3g) [Ca]1[Pd]234[Pd]561([Ca]2)[Pd@]12[Pd@]75[Pd]5861[Pd@]13[Pd@]45[Pd]341[Pd]278([Ca]3)[Ca]4", + "composition": "CaPd5", + "cif_symmetrized": "data_CaPd5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaPd5\n_chemical_formula_sum 'Ca1 Pd5'\n_cell_volume 111.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd5\n_chemical_formula_sum 'Ca1 Pd5'\n_cell_volume 111.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.0 1.0\n Pd Pd2 1 0.67 0.33 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.5 0.5 0.5 1.0\n Pd Pd5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ca\nPd 1 3.1\nPd 1 3.1 2 60\nPd 3 2.7 1 74 2 121\nPd 4 2.7 2 31 3 123\nPd 5 2.7 2 61 1 -80", + "mbid": "mb-log-kvrh-03817", + "atom_sequences": "Ca Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ca Pd Pd Pd Pd Pd 5.35 5.35 4.49 90 90 120", + "crystal_text_llm": "5.3 5.3 4.5\n90 90 120\nCa\n0.00 0.00 0.00\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50", + "slices": "Ca Pd Pd Pd Pd Pd 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Cu@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Cu]2581[Tb]1458[Cu@@]63[Tb]365[Cu@]%12%13[Tb@]53[Cu@]%10%11[Tb]24([Cu@]791)[Cu@]865\nTb (1b) [Cu]12[Tb@]34[Cu]5[Tb@]61[Cu@]17[Tb@@]85[Cu@]53[Tb]39%101[Cu@]14[Tb@@]42[Cu@]63[Tb@]27[Cu@]94[Tb@]51[Cu@@]8%102", + "composition": "CuTb", + "cif_symmetrized": "data_TbCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbCu\n_chemical_formula_sum 'Tb1 Cu1'\n_cell_volume 42.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu\n_chemical_formula_sum 'Tb1 Cu1'\n_cell_volume 42.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tb\nCu 1 3.0", + "mbid": "mb-log-kvrh-03821", + "atom_sequences": "Tb Cu", + "atom_sequences_plusplus": "Tb Cu 3.48 3.48 3.48 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nTb\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Tb Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Ba][Ag@]12[Ge@]34[Ag]5672[Ge@@]21[Ag][Ge@]6([Ba]4)[Ag]5[Ge@]7([Ag]3)[Ba]2.[Ba]\nGe (2e) [Ba]1[Ge@]23[Ba][Ag@]45[Ge@]63[Ag]31([Ag]4)[Ba][Ag]563[Ba]2", + "composition": "Ag2BaGe2", + "cif_symmetrized": "data_Ba(AgGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AgGe)2\n_chemical_formula_sum 'Ba2 Ag4 Ge4'\n_cell_volume 237.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ba(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 6.37\n_cell_angle_alpha 111.48\n_cell_angle_beta 111.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AgGe)2\n_chemical_formula_sum 'Ba1 Ag2 Ge2'\n_cell_volume 118.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ag Ag2 1 0.75 0.25 0.5 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ge Ge0 1 0.62 0.62 0.23 1.0\n Ge Ge1 1 0.38 0.38 0.77 1.0\n", + "zmatrix": "Ba\nAg 1 3.6\nAg 2 3.3 1 63\nGe 3 2.7 2 53 1 -80\nGe 2 2.7 3 53 1 -100", + "mbid": "mb-log-kvrh-03841", + "atom_sequences": "Ba Ag Ag Ge Ge", + "atom_sequences_plusplus": "Ba Ag Ag Ge Ge 4.67 4.67 6.37 111 111 90", + "crystal_text_llm": "4.7 4.7 6.4\n111 111 89\nBa\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nGe\n0.62 0.62 0.23\nGe\n0.38 0.38 0.77", + "slices": "Ba Ag Ag Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P4/mmm\nHg (2a) [Zr]1234[Zr]567[Hg@@]83[Zr]39%10[Hg@]%112[Zr@@]21[Zr@@]16[Hg@@]67[Zr]78%10[Hg]8453[Zr]39%11[Hg@@]21[Zr]6783\nZr (2d) [Hg]1[Zr@@]23[Hg][Zr@]45[Hg]2[Zr]2678[Hg]3[Zr@@]31[Hg]2[Zr@@]([Hg]63)([Hg]47)[Hg]58", + "composition": "Hg2Zr2", + "cif_symmetrized": "data_ZrHg\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZrHg\n_chemical_formula_sum 'Zr1 Hg1'\n_cell_volume 43.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHg\n_chemical_formula_sum 'Zr2 Hg2'\n_cell_volume 86.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.2\nHg 1 3.1 2 59\nHg 1 3.1 2 59 3 -73", + "mbid": "mb-log-kvrh-03845", + "atom_sequences": "Zr Zr Hg Hg", + "atom_sequences_plusplus": "Zr Zr Hg Hg 4.31 4.48 4.48 90 90 90", + "crystal_text_llm": "4.3 4.5 4.5\n90 90 90\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Hg Zr 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pm-3m\nEr (1a) [Ir]12[Er@]34[Ir]5[Er@@]61[Ir@@]17[Er@]85[Ir@@]53[Er]39%101[Ir@@]14[Er@@]42[Ir@@]63[Er@@]27[Ir@@]94[Er@@]51[Ir@]8%102\nIr (1b) [Ir@@]123[Er]4567[Er]89%101[Er]1%11%122[Er]2%1334[Ir@]36[Er]46%14[Ir@]58[Er]584[Ir@@]%10%11[Er]4%10%115[Ir]7912[Er]36%10([Ir@]%12%134)[Ir@@]%148%11", + "composition": "ErIr", + "cif_symmetrized": "data_ErIr\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ErIr\n_chemical_formula_sum 'Er1 Ir1'\n_cell_volume 39.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ErIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErIr\n_chemical_formula_sum 'Er1 Ir1'\n_cell_volume 39.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nIr 1 2.9", + "mbid": "mb-log-kvrh-03855", + "atom_sequences": "Er Ir", + "atom_sequences_plusplus": "Er Ir 3.4 3.4 3.4 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nEr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50", + "slices": "Er Ir 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nMg (1a) [N]1[Be][N][Be]N([Be]1)[Mg]N1[Be][N][Be][N][Be]1\nN (2d) [Be][N]1([Be])[Be][Be]1.[Mg][Mg].[Mg]\nBe (2d) [N][Be]N1[Be][N][Be][N][Be]1", + "composition": "Be2MgN2", + "cif_symmetrized": "data_Mg(BeN)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(BeN)2\n_chemical_formula_sum 'Mg1 Be2 N2'\n_cell_volume 38.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.63 1.0\n N N2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Mg(BeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeN)2\n_chemical_formula_sum 'Mg1 Be2 N2'\n_cell_volume 38.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.67 0.33 0.37 1.0\n Be Be1 1 0.33 0.67 0.63 1.0\n N N2 1 0.67 0.33 0.72 1.0\n N N3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Mg\nBe 1 2.6\nBe 2 2.1 1 101\nN 3 1.8 2 53 1 144\nN 2 1.8 3 53 1 36", + "mbid": "mb-log-kvrh-03859", + "atom_sequences": "Mg Be Be N N", + "atom_sequences_plusplus": "Mg Be Be N N 2.96 2.96 5.1 90 90 120", + "crystal_text_llm": "3.0 3.0 5.1\n90 90 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nN\n0.67 0.33 0.72\nN\n0.33 0.67 0.28", + "slices": "Mg Be Be N N 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Ru@@]123[V]4567[V]89%101[V]1%11%122[V]2%1334[Ru@]36[V]46%14[Ru@@]58[V]584[Ru@@]%10%11[V]4%10%115[Ru]7912[V]36%10([Ru@]%12%134)[Ru@@]%148%11\nV (1b) [V@]123[Ru]4567[Ru]89%101[Ru]1%11%122[Ru]2%1334[V@]35[Ru]45%14%15[V@@]68[Ru]68%14([V]79124)[V@@]%10%11[Ru]126[V@@]%12%13[Ru]351[V@@]%1582", + "composition": "RuV", + "cif_symmetrized": "data_VRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VRu\n_chemical_formula_sum 'V1 Ru1'\n_cell_volume 27.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_VRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRu\n_chemical_formula_sum 'V1 Ru1'\n_cell_volume 27.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "V\nRu 1 2.6", + "mbid": "mb-log-kvrh-03862", + "atom_sequences": "V Ru", + "atom_sequences_plusplus": "V Ru 3.01 3.01 3.02 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nV\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "V Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Zn]12[Y@]34[Zn]5[Y@@]61[Zn@@]17[Y@]85[Zn@@]53[Y]39%101[Zn@@]14[Y@@]42[Zn@@]63[Y@@]27[Zn@@]94[Y@@]51[Zn@]8%102\nZn (1b) [Y]12345[Y]6789[Zn@@]%103[Y]3%11%121[Zn@@]12[Y]2%13%14%15[Zn]%16463[Y]31%13[Zn@]1%12[Y]49%10%11[Zn@@]68[Y]8%14%16([Zn@@]572)[Y]146[Zn@]%1538", + "composition": "YZn", + "cif_symmetrized": "data_YZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YZn\n_chemical_formula_sum 'Y1 Zn1'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn\n_chemical_formula_sum 'Y1 Zn1'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nZn 1 3.1", + "mbid": "mb-log-kvrh-03868", + "atom_sequences": "Y Zn", + "atom_sequences_plusplus": "Y Zn 3.59 3.59 3.59 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nY\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Y Zn 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nSi (2a) [Nb]1234[Nb]567[Co]89%102[Nb]2%111[Co]1%12%133[Co]3%1445[Nb]456[Co]6%1578[Co]789%11[Nb]921[Co]%13%144([Si]%10%12367)[Nb]5%1589\nNb (4f) [Co]12345[Co]6789[Nb]%10%11%121[Si]1%135[Nb]5%14%152[Co]2%1647[Nb]4736[Co]36%111[Co]1%11%124[Si]49%10[Nb]9%1082[Si]25%16[Co]58%14[Co]%13%1573[Nb]36%118[Co]149[Co]%10253\nCo (6h) [Co]12345[Co]6789[Co]%10%11%121[Si]1%1326[Nb]269[Co]9%14%155[Co]5%16%174[Nb]4%11([Si]%1137%10[Nb]829[Nb]%15%174%11)[Nb]%1215[Nb]%136%14%16", + "composition": "Co6Nb4Si2", + "cif_symmetrized": "data_Nb2Co3Si\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb2Co3Si\n_chemical_formula_sum 'Nb4 Co6 Si2'\n_cell_volume 154.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.44 1.0\n Co Co1 6 0.17 0.34 0.75 1.0\n Si Si2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb2Co3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2Co3Si\n_chemical_formula_sum 'Nb4 Co6 Si2'\n_cell_volume 154.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.67 0.33 0.94 1.0\n Nb Nb9 1 0.33 0.67 0.44 1.0\n Nb Nb10 1 0.67 0.33 0.56 1.0\n Nb Nb11 1 0.33 0.67 0.06 1.0\n Co Co2 1 0.17 0.83 0.75 1.0\n Co Co3 1 0.66 0.83 0.75 1.0\n Co Co4 1 0.83 0.17 0.25 1.0\n Co Co5 1 0.17 0.34 0.75 1.0\n Co Co6 1 0.83 0.66 0.25 1.0\n Co Co7 1 0.34 0.17 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 4.7\nNb 1 2.9 2 37\nNb 2 2.9 3 108 1 180\nCo 2 2.7 1 67 3 180\nCo 5 2.4 2 64 1 34\nCo 3 2.7 2 103 4 0\nCo 5 2.4 6 60 2 74\nCo 7 2.4 3 64 2 34\nCo 7 2.4 9 60 3 74\nSi 8 2.4 10 32 2 129\nSi 10 2.4 4 66 11 97", + "mbid": "mb-log-kvrh-03879", + "atom_sequences": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si 4.87 4.87 7.55 90 90 120", + "crystal_text_llm": "4.9 4.9 7.6\n90 90 119\nNb\n0.67 0.33 0.94\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.17 0.25\nCo\n0.17 0.34 0.75\nCo\n0.83 0.66 0.25\nCo\n0.34 0.17 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00", + "slices": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si 0 4 o - o 0 4 + o o 0 11 o o + 0 11 + o + 0 11 + + + 0 9 o o + 0 7 o o o 0 7 + o o 0 5 o o o 0 5 o - o 0 3 o o + 0 3 o - + 0 3 + o + 0 6 o o + 0 2 o o o 0 8 o o + 1 8 - o o 1 8 o o o 1 6 - o o 1 6 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 9 o + o 1 9 o o o 1 10 o + o 1 10 o o o 1 10 + + o 1 4 o o o 1 7 o o o 1 3 o o o 1 5 o o o 2 10 o o o 2 10 + o o 2 10 + + o 2 9 o o o 2 4 o - o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 o - o 2 6 o o o 2 8 o o o 3 8 - o o 3 8 o o o 3 6 - o o 3 6 o + o 3 11 o + o 3 11 o o o 3 11 + + o 3 4 o o - 3 9 o + o 3 9 o o o 3 7 o o - 3 5 o o - 4 10 o + o 4 11 o + + 4 7 o + o 4 7 o o o 4 5 - o o 4 5 o o o 5 7 o o o 5 7 + + o 5 10 + + o 5 11 + + + 6 9 o o o 6 9 + o o 6 8 o o o 6 8 o - o 6 11 + o o 6 10 + o o 7 10 o o o 7 11 o o + 8 9 o o o 8 9 + + o 8 11 + + o 8 10 + + o 9 11 o o o 9 10 o o o " + }, + { + "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Hf]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Hf]35[Cu]%11%124[Hf]792\nGe (2c) [Hf@]123[Hf@]45[Hf@@]61[Cu]172[Hf@@]28[Cu]956[Ge@]51[Cu]134[Hf]725[Hf@]891\nCu (3f) [Hf]12[Hf@]34[Hf]5[Cu]671[Cu]1892[Cu]2%1056[Cu]5671[Ge@@]13[Hf@]39[Cu]826[Hf@]2%10[Ge@@]45[Hf@]132\nHf (3g) [Hf]12[Cu@@]34[Cu@]56[Cu]784[Cu@@]41[Cu@]17[Hf]796[Ge@]65[Cu]5%10%11[Hf]%12%132[Ge@@]35[Hf]286%10[Ge@]4%12[Cu@@]%13([Ge@]172)[Hf]9%11", + "composition": "Cu4Ge2Hf3", + "cif_symmetrized": "data_Hf3(Cu2Ge)2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Hf3(Cu2Ge)2\n_chemical_formula_sum 'Hf3 Cu4 Ge2'\n_cell_volume 141.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 3 0.0 0.59 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Ge Ge3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Hf3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3(Cu2Ge)2\n_chemical_formula_sum 'Hf3 Cu4 Ge2'\n_cell_volume 141.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.0 0.59 0.5 1.0\n Hf Hf7 1 0.41 0.41 0.5 1.0\n Hf Hf8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nHf 2 3.3 1 154\nCu 2 2.6 1 77 3 0\nCu 4 2.5 3 52 2 90\nCu 2 3.0 5 91 3 101\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 3 -43\nGe 7 2.5 6 30 1 43", + "mbid": "mb-log-kvrh-03891", + "atom_sequences": "Hf Hf Hf Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Hf Hf Hf Cu Cu Cu Cu Ge Ge 6.39 6.39 3.99 90 90 120", + "crystal_text_llm": "6.4 6.4 4.0\n90 90 120\nHf\n0.00 0.59 0.50\nHf\n0.41 0.41 0.50\nHf\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", + "slices": "Hf Hf Hf Cu Cu Cu Cu Ge Ge 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 - o + 0 3 o + o 0 6 o o o 0 6 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 8 o o o 1 8 o o + 1 2 o + o 1 2 o o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o o o 1 5 o o + 2 8 o - o 2 8 o - + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o - o 2 5 o - + 2 6 + o o 2 6 + o + 2 3 + o o 3 5 - - o 3 5 - - + 3 6 o o o 3 6 o o + 3 4 o o o 3 4 o o + 4 5 - - o 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + o 6 7 - o o 6 8 o o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Al].[Li][Al][Al]([Al]([Li])[Li])[Al].[Li]\nLi (2c) [Li][Al]1[Al][Al][Al]([Al][Al]1)[Li].[Li][Al]([Li])[Li].[Li].[Li].[Li]\nAl (2c) [Li][Al][Al]([Al]([Li])[Li])([Al])([Li])([Li])[Li].[Li][Li].[Li].[Li].[Li]", + "composition": "Al2Li3", + "cif_symmetrized": "data_Li3Al2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 14.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Li3Al2\n_chemical_formula_sum 'Li9 Al6'\n_cell_volume 242.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.4 1.0\n Li Li1 3 0.0 0.0 0.0 1.0\n Al Al2 6 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_Li3Al2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 48.86\n_cell_angle_beta 48.86\n_cell_angle_gamma 48.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al2\n_chemical_formula_sum 'Li3 Al2'\n_cell_volume 80.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6 0.6 0.6 1.0\n Li Li1 1 0.4 0.4 0.4 1.0\n Li Li2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.2 0.2 0.2 1.0\n Al Al4 1 0.8 0.8 0.8 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 5.7 1 180\nAl 3 2.8 2 0 1 -90\nAl 1 2.9 2 180 4 -90", + "mbid": "mb-log-kvrh-03899", + "atom_sequences": "Li Li Li Al Al", + "atom_sequences_plusplus": "Li Li Li Al Al 5.37 5.37 5.37 48 48 48", + "crystal_text_llm": "5.4 5.4 5.4\n48 48 48\nLi\n0.60 0.60 0.60\nLi\n0.40 0.40 0.40\nLi\n0.00 0.00 0.00\nAl\n0.20 0.20 0.20\nAl\n0.80 0.80 0.80", + "slices": "Li Li Li Al Al 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 1 4 - o o 1 4 o - o 1 4 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 2 4 - - - 2 4 - - o 2 4 o - - 2 4 - o - 3 4 - - o 3 4 - o - 3 4 o - - " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[B@]63[Ni]378[B@@]92[Ni@]21[Ni@@]1%10[B@@]%112[Ni]239[Ni]39%11[B@@]%11%10[Ni@]%101[Ni@@]14[B@@]45[Ni]567[Ni]674[B@]%101[Ni]9%117[Ho]82356.[Ho].[Ho]\nHo (1b) [Ho]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Ho]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Ho]%10%1714[Ni]9%13%15%16\nB (2c) [Ni]12[Ni]3[Ni]4[Ni]3[B]34[Ni]1[Ni]23\nNi (2d) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (6i) [Ni]12[Ni]3[Ni@]45[Ni@]63[Ni]374([Ni@@]41[Ni@@]23B74)B56", + "composition": "B2Ho2Ni8", + "cif_symmetrized": "data_HoNi4B\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoNi4B\n_chemical_formula_sum 'Ho2 Ni8 B2'\n_cell_volume 147.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ho Ho1 1 0.0 0.0 0.5 1.0\n Ni Ni2 6 0.0 0.5 0.21 1.0\n Ni Ni3 2 0.33 0.67 0.5 1.0\n B B4 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi4B\n_chemical_formula_sum 'Ho2 Ni8 B2'\n_cell_volume 147.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.0 0.0 0.5 1.0\n Ho Ho11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.21 1.0\n Ni Ni3 1 0.5 0.0 0.79 1.0\n Ni Ni4 1 0.5 0.5 0.79 1.0\n Ni Ni5 1 0.0 0.5 0.79 1.0\n Ni Ni6 1 0.33 0.67 0.5 1.0\n Ni Ni7 1 0.67 0.33 0.5 1.0\n Ni Ni8 1 0.5 0.0 0.21 1.0\n Ni Ni9 1 0.5 0.5 0.21 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 3.5\nNi 2 2.9 1 60\nNi 1 3.2 3 134 2 110\nNi 4 2.5 1 67 3 40\nNi 5 2.5 1 67 3 68\nNi 6 2.5 3 35 5 30\nNi 4 2.5 5 60 1 66\nNi 8 2.5 2 35 1 121\nNi 3 2.5 9 30 8 59\nB 3 2.0 10 53 2 -82\nB 9 2.0 10 53 2 82", + "mbid": "mb-log-kvrh-03901", + "atom_sequences": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B", + "atom_sequences_plusplus": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B 4.95 4.95 6.95 90 90 120", + "crystal_text_llm": "5.0 5.0 6.9\n90 90 120\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.21\nNi\n0.50 0.00 0.79\nNi\n0.50 0.50 0.79\nNi\n0.00 0.50 0.79\nNi\n0.33 0.67 0.50\nNi\n0.67 0.33 0.50\nNi\n0.50 0.00 0.21\nNi\n0.50 0.50 0.21\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00", + "slices": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B 0 9 - - o 0 9 o o o 0 6 - - o 0 6 o - o 0 6 o o o 0 4 - - o 0 4 o o o 0 2 o o o 0 2 o - o 0 8 - o o 0 8 o o o 0 5 o o o 0 5 o - o 0 7 - o o 0 7 - - o 0 7 o o o 0 3 - o o 0 3 o o o 0 1 o o o 0 1 o o + 1 4 - - - 1 4 o o - 1 10 - - o 1 10 o - o 1 10 o o o 1 9 - - o 1 9 o o o 1 5 o o - 1 5 o - - 1 3 - o - 1 3 o o - 1 2 o o o 1 2 o - o 1 11 - o o 1 11 - - o 1 11 o o o 1 8 - o o 1 8 o o o 2 11 - o o 2 8 - o o 2 8 o + o 2 7 - o o 2 9 - o o 2 9 o o o 2 10 o o o 2 6 o o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 3 6 o - o 3 10 o - + 3 7 o o o 3 11 o o + 4 6 o o o 4 10 o o + 4 5 o o o 4 5 + o o 4 7 o o o 4 11 o o + 5 7 - o o 5 11 - o + 5 6 o o o 5 10 o o + 6 7 - o o 6 7 o o o 6 7 o + o 6 9 o o o 6 8 o + o 7 9 o o o 7 8 o o o 8 9 o o o 8 9 o - o 8 10 o - o 8 11 o o o 9 10 o o o 9 11 o o o " + }, + { + "local_env": "Cmcm\nTb (2c) [Ni]1234[Al]5[Al]3[Tb@@]36[Al]2[Al]1[Tb@@]15[Al@]25[Tb]7894[Al@@]43[Ni]3%108[Al]1[Al]153[Ni]329[Al@@]67[Al]4%1013\nNi (2c) [Tb]123[Al]456[Al]783[Tb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Tb]3%10%111\nAl (4f) [Tb]1234[Tb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Tb]68%10[Ni]%1031[Tb]132[Al]45[Tb]271[Al]%116%103[Ni]%12982", + "composition": "Al4Ni2Tb2", + "cif_symmetrized": "data_TbAl2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 10.32\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbAl2Ni\n_chemical_formula_sum 'Tb4 Al8 Ni4'\n_cell_volume 287.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.06 0.75 1.0\n Al Al1 8 0.0 0.34 0.55 1.0\n Ni Ni2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_TbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.54\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAl2Ni\n_chemical_formula_sum 'Tb2 Al4 Ni2'\n_cell_volume 143.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.06 0.12 0.75 1.0\n Tb Tb7 1 0.94 0.88 0.25 1.0\n Al Al0 1 0.34 0.68 0.95 1.0\n Al Al1 1 0.66 0.32 0.05 1.0\n Al Al2 1 0.66 0.32 0.45 1.0\n Al Al3 1 0.34 0.68 0.55 1.0\n Ni Ni4 1 0.78 0.57 0.75 1.0\n Ni Ni5 1 0.22 0.43 0.25 1.0\n", + "zmatrix": "Tb\nTb 1 5.6\nAl 1 3.2 2 68\nAl 2 3.2 1 68 3 -180\nAl 4 2.7 1 25 2 56\nAl 3 2.7 5 39 2 42\nNi 5 2.5 3 27 6 124\nNi 6 2.5 4 27 5 -124", + "mbid": "mb-log-kvrh-03908", + "atom_sequences": "Tb Tb Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Tb Tb Al Al Al Al Ni Ni 4.05 5.54 6.88 90 90 111", + "crystal_text_llm": "4.1 5.5 6.9\n90 90 111\nTb\n0.06 0.12 0.75\nTb\n0.94 0.88 0.25\nAl\n0.34 0.68 0.95\nAl\n0.66 0.32 0.05\nAl\n0.66 0.32 0.45\nAl\n0.34 0.68 0.55\nNi\n0.78 0.57 0.75\nNi\n0.22 0.43 0.25", + "slices": "Tb Tb Al Al Al Al Ni Ni 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - o o 0 4 o o o 0 3 - o + 0 3 o o + 0 6 - o o 0 6 - - o 0 6 o o o 0 1 - - o 0 1 - - + 1 2 o o - 1 2 + o - 1 7 o o o 1 7 + o o 1 7 + + o 1 5 o o o 1 5 + o o 1 3 o + o 1 3 o o o 1 3 + + o 1 4 o + o 1 4 o o o 1 4 + + o 2 6 - o o 2 6 o o o 2 3 - o + 2 3 o o + 2 7 o o + 2 5 o o o 3 6 o o - 3 7 o o o 3 7 + o o 3 4 o o o 4 7 o o o 4 7 + o o 4 6 o o o 4 5 o o o 4 5 + o o 5 6 - o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Pnma\nS (4c) S1[Sm]234[Sm]561[S]173[Sm]384[Sm]61([S@@]5[Sm@]7(S2)S8)S3\nS (4c) S1[Sm][S]234[Sm]1[S]([Sm]3)[Sm]4S[Sm]2\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S]\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]\nS (4c) [Sm][S]12([Sm])[Sm]3S[Sm]452([Sm]1(S4)S5)S3", + "composition": "S12Sm8", + "cif_symmetrized": "data_Sm2S3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.44\n_cell_length_b 4.0\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Sm2S3\n_chemical_formula_sum 'Sm8 S12'\n_cell_volume 460.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.14 0.25 0.8 1.0\n Sm Sm1 4 0.23 0.75 0.54 1.0\n S S2 4 0.01 0.25 0.61 1.0\n S S3 4 0.12 0.75 0.93 1.0\n S S4 4 0.15 0.25 0.22 1.0\n", + "cif_p1": "data_Sm2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 7.44\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2S3\n_chemical_formula_sum 'Sm8 S12'\n_cell_volume 460.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm12 1 0.25 0.64 0.3 1.0\n Sm Sm13 1 0.75 0.36 0.7 1.0\n Sm Sm14 1 0.25 0.14 0.2 1.0\n Sm Sm15 1 0.75 0.86 0.8 1.0\n Sm Sm16 1 0.25 0.27 0.96 1.0\n Sm Sm17 1 0.75 0.73 0.04 1.0\n Sm Sm18 1 0.25 0.77 0.54 1.0\n Sm Sm19 1 0.75 0.23 0.46 1.0\n S S0 1 0.25 0.88 0.93 1.0\n S S1 1 0.75 0.12 0.07 1.0\n S S2 1 0.25 0.38 0.57 1.0\n S S3 1 0.75 0.62 0.43 1.0\n S S4 1 0.25 0.65 0.72 1.0\n S S5 1 0.75 0.35 0.28 1.0\n S S6 1 0.25 0.15 0.78 1.0\n S S7 1 0.75 0.85 0.22 1.0\n S S8 1 0.75 0.99 0.61 1.0\n S S9 1 0.25 0.01 0.39 1.0\n S S10 1 0.75 0.49 0.89 1.0\n S S11 1 0.25 0.51 0.11 1.0\n", + "zmatrix": "Sm\nSm 1 7.0\nSm 1 4.0 2 92\nSm 2 4.0 1 92 3 -180\nSm 2 4.4 4 80 1 -136\nSm 1 4.4 3 80 2 136\nSm 1 3.9 2 36 4 -24\nSm 2 3.9 1 36 3 24\nS 4 2.9 5 57 2 159\nS 3 2.9 6 57 1 -159\nS 8 2.8 2 48 7 -43\nS 7 2.8 1 48 8 43\nS 4 2.8 7 39 2 -55\nS 3 2.8 8 39 1 55\nS 2 2.8 5 39 11 -45\nS 1 2.8 6 39 12 45\nS 7 2.8 4 43 13 179\nS 8 2.8 3 43 14 -179\nS 5 2.8 2 43 4 -34\nS 6 2.8 1 43 3 34", + "mbid": "mb-log-kvrh-03910", + "atom_sequences": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S 4.0 7.44 15.5 90 90 90", + "crystal_text_llm": "4.0 7.4 15.5\n90 90 90\nSm\n0.25 0.64 0.30\nSm\n0.75 0.36 0.70\nSm\n0.25 0.14 0.20\nSm\n0.75 0.86 0.80\nSm\n0.25 0.27 0.96\nSm\n0.75 0.73 0.04\nSm\n0.25 0.77 0.54\nSm\n0.75 0.23 0.46\nS\n0.25 0.88 0.93\nS\n0.75 0.12 0.07\nS\n0.25 0.38 0.57\nS\n0.75 0.62 0.43\nS\n0.25 0.65 0.72\nS\n0.75 0.35 0.28\nS\n0.25 0.15 0.78\nS\n0.75 0.85 0.22\nS\n0.75 0.99 0.61\nS\n0.25 0.01 0.39\nS\n0.75 0.49 0.89\nS\n0.25 0.51 0.11", + "slices": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 19 o o o 0 17 o + o 1 14 o o o 1 14 + o o 1 10 o o o 1 10 + o o 1 12 o o o 1 12 + o o 1 16 o - o 1 18 o o o 2 9 - o o 2 9 o o o 2 15 - - o 2 15 o - o 2 13 - o o 2 13 o o o 2 17 o o o 2 19 o o o 3 12 o o o 3 12 + o o 3 14 o + o 3 14 + + o 3 8 o o o 3 8 + o o 3 18 o o o 3 16 o o o 4 9 - o + 4 9 o o + 4 18 - o o 4 18 o o o 4 14 o o o 4 8 o - o 4 19 o o + 5 19 o o o 5 19 + o o 5 8 o o - 5 8 + o - 5 18 o o - 5 9 o + o 5 15 o o o 6 11 - o o 6 11 o o o 6 16 - o o 6 16 o o o 6 12 o o o 6 10 o o o 6 17 o + o 7 17 o o o 7 17 + o o 7 10 o o o 7 10 + o o 7 16 o - o 7 13 o o o 7 11 o o o 8 9 - + + 8 9 o + + 8 14 o + o 8 18 o o o 8 18 - o o 9 15 o - o 9 19 + o o 9 19 o o o 10 11 - o o 10 11 o o o 10 12 o o o 10 16 o - o 10 16 - - o 11 13 o o o 11 17 + + o 11 17 o + o 12 18 o o o 12 18 - o o 13 19 + o o 13 19 o o o 14 16 o - o 14 16 - - o 15 17 + + o 15 17 o + o " + }, + { + "local_env": "Cmcm\nRu (2c) [Al]1[Al][Ru]2341[Al]1[Al]5[Al]64[Al]43[Al]1[Al]4[Al]2[Al]56\nAl (4e) [Al][Ru]12([Al])[Al][Al]342[Al]251([Al][Al]2)[Al][Ru]35([Al]4)[Al]\nAl (4f) [Al]1[Al][Al]2[Al]3[Al]1[Al]1423[Al][Ru]2354[Al@@]1([Al]2)[Al]3[Al]5\nAl (4g) [Al]1[Ru@]23[Al]451[Al@]16[Ru]785[Al@]4([Al@]7([Al]2)[Al@]18[Al]3)[Al][Al]6", + "composition": "Al12Ru2", + "cif_symmetrized": "data_Al6Ru\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.5\n_cell_length_b 6.56\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Al6Ru\n_chemical_formula_sum 'Al24 Ru4'\n_cell_volume 444.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.0 0.14 0.1 1.0\n Al Al1 8 0.18 0.2 0.75 1.0\n Al Al2 8 0.18 0.5 0.0 1.0\n Ru Ru3 4 0.0 0.46 0.25 1.0\n", + "cif_p1": "data_Al6Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Ru\n_chemical_formula_sum 'Al12 Ru2'\n_cell_volume 222.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.32 0.68 0.0 1.0\n Al Al1 1 0.68 0.32 0.5 1.0\n Al Al2 1 0.68 0.32 0.0 1.0\n Al Al3 1 0.32 0.68 0.5 1.0\n Al Al4 1 0.14 0.14 0.1 1.0\n Al Al5 1 0.86 0.86 0.6 1.0\n Al Al6 1 0.14 0.14 0.4 1.0\n Al Al7 1 0.86 0.86 0.9 1.0\n Al Al8 1 0.62 0.98 0.25 1.0\n Al Al9 1 0.38 0.02 0.75 1.0\n Al Al10 1 0.98 0.62 0.25 1.0\n Al Al11 1 0.02 0.38 0.75 1.0\n Ru Ru12 1 0.46 0.46 0.25 1.0\n Ru Ru13 1 0.54 0.54 0.75 1.0\n", + "zmatrix": "Al\nAl 1 5.3\nAl 1 2.7 2 59\nAl 2 2.7 1 59 3 -180\nAl 1 2.9 3 62 2 -69\nAl 2 2.9 4 62 1 111\nAl 5 2.7 4 37 2 65\nAl 6 2.7 2 108 4 100\nAl 1 3.0 4 41 6 -30\nAl 2 3.0 7 72 4 100\nAl 9 2.7 2 48 3 -52\nAl 10 2.7 4 48 7 -100\nRu 7 2.5 5 57 9 -17\nRu 6 2.5 8 57 10 17", + "mbid": "mb-log-kvrh-03911", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru 4.98 4.98 9.04 90 90 97", + "crystal_text_llm": "5.0 5.0 9.0\n90 90 97\nAl\n0.32 0.68 0.00\nAl\n0.68 0.32 0.50\nAl\n0.68 0.32 0.00\nAl\n0.32 0.68 0.50\nAl\n0.14 0.14 0.10\nAl\n0.86 0.86 0.60\nAl\n0.14 0.14 0.40\nAl\n0.86 0.86 0.90\nAl\n0.62 0.98 0.25\nAl\n0.38 0.02 0.75\nAl\n0.98 0.62 0.25\nAl\n0.02 0.38 0.75\nRu\n0.46 0.46 0.25\nRu\n0.54 0.54 0.75", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru 0 11 o o - 0 4 o o o 0 4 o + o 0 10 - o o 0 7 - o - 0 7 o o - 0 13 o o - 0 12 o o o 0 2 o o o 0 9 o + - 0 8 o o o 1 6 o o o 1 6 + o o 1 8 o - o 1 9 o o o 1 12 o o o 1 13 o o o 1 3 o o o 1 5 o - o 1 5 o o o 1 10 o o o 1 11 + o o 2 9 o o - 2 4 o o o 2 4 + o o 2 8 o - o 2 13 o o - 2 12 o o o 2 7 o - - 2 7 o o - 2 11 + o - 2 10 o o o 3 6 o o o 3 6 o + o 3 10 - o o 3 11 o o o 3 5 - o o 3 5 o o o 3 12 o o o 3 13 o o o 3 8 o o o 3 9 o + o 4 7 - - - 4 10 - - o 4 10 - o o 4 8 - - o 4 8 o - o 4 12 o o o 4 6 o o o 5 13 o o o 5 9 o + o 5 9 + + o 5 11 + o o 5 11 + + o 5 6 + + o 5 7 o o o 6 10 - - o 6 10 - o o 6 8 - - o 6 8 o - o 6 12 o o o 7 13 o o o 7 9 o + o 7 9 + + o 7 11 + o o 7 11 + + o 8 12 o o o 8 12 o + o 8 10 o o o 9 11 o o o 9 13 o - o 9 13 o o o 10 12 o o o 10 12 + o o 11 13 - o o 11 13 o o o " + }, + { + "local_env": "P6_3/mmc\nCu (2b) [P][Cu]([P])[P].[Li][Li].[Li][Li].[Li][Li]\nP (2d) [Li][P][Cu].[Li][Li].[Li][Li].[Li][Li].[Li].[Cu].[Cu]\nLi (4f) [Li]P1[Cu]P([Li])[Cu]P([Cu]1)[Li].[Li][Li].[P]", + "composition": "Cu2Li4P2", + "cif_symmetrized": "data_Li2CuP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li2CuP\n_chemical_formula_sum 'Li4 Cu2 P2'\n_cell_volume 108.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.42 1.0\n Cu Cu1 2 0.0 0.0 0.25 1.0\n P P2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Li2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuP\n_chemical_formula_sum 'Li4 Cu2 P2'\n_cell_volume 108.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.92 1.0\n Li Li1 1 0.33 0.67 0.42 1.0\n Li Li2 1 0.67 0.33 0.58 1.0\n Li Li3 1 0.33 0.67 0.08 1.0\n Cu Cu6 1 0.0 0.0 0.75 1.0\n Cu Cu7 1 0.0 0.0 0.25 1.0\n P P4 1 0.67 0.33 0.25 1.0\n P P5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.5\nLi 1 2.6 2 31\nLi 2 2.6 3 119 1 180\nCu 3 2.7 1 61 2 -60\nCu 4 2.7 2 61 3 60\nP 6 2.3 3 48 2 90\nP 5 2.3 2 48 1 49", + "mbid": "mb-log-kvrh-03913", + "atom_sequences": "Li Li Li Li Cu Cu P P", + "atom_sequences_plusplus": "Li Li Li Li Cu Cu P P 4.03 4.03 7.72 90 90 120", + "crystal_text_llm": "4.0 4.0 7.7\n90 90 120\nLi\n0.67 0.33 0.92\nLi\n0.33 0.67 0.42\nLi\n0.67 0.33 0.58\nLi\n0.33 0.67 0.08\nCu\n0.00 0.00 0.75\nCu\n0.00 0.00 0.25\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75", + "slices": "Li Li Li Li Cu Cu P P 0 4 o o o 0 4 + o o 0 4 + + o 0 7 o o o 0 7 o - o 0 7 + o o 0 3 o o + 0 3 o - + 0 3 + o + 0 2 o o o 0 6 o o + 1 6 - o o 1 6 o o o 1 6 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 5 o + o 1 5 o o o 1 5 + + o 1 3 o o o 1 7 o o o 2 4 o o o 2 4 + o o 2 4 + + o 2 7 o o o 2 7 o - o 2 7 + o o 2 6 o o o 3 6 - o o 3 6 o o o 3 6 o + o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o - 4 7 - - o 4 7 o - o 4 7 o o o 5 6 - o o 5 6 - - o 5 6 o o o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Yb]4567[Yb]89%101[Yb]1%11%123[Yb]3%1324[Cd]2581[Yb]1458[Cd@@]63[Yb]365[Cd@]%12%13[Yb@@]53[Cd@]%10%11[Yb]24([Cd@]791)[Cd@]865\nYb (1b) [Cd]12[Yb@]34[Cd]5[Yb@]61[Cd@@]17[Yb@]85[Cd@@]53[Yb]39%101[Cd@@]14[Yb@@]42[Cd@@]63[Yb@@]27[Cd@@]94[Yb@]51[Cd@]8%102", + "composition": "CdYb", + "cif_symmetrized": "data_YbCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YbCd\n_chemical_formula_sum 'Yb1 Cd1'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCd\n_chemical_formula_sum 'Yb1 Cd1'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nCd 1 3.3", + "mbid": "mb-log-kvrh-03926", + "atom_sequences": "Yb Cd", + "atom_sequences_plusplus": "Yb Cd 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nYb\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Yb Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[Ir]234[B][Ir]564[Ir]47([Ir]83([B]2)([B]4)[Ba][Ir]234[Ir]91([B]2)[B][Ir]19([Ba]8)([Ba]6)[B][Ir]31([B]4)[Ba]7)[B]5\nIr (2d) [B][Ir]([B])([B])[B]\nB (2e) [Ir]12[Ir]3[B]42[Ir]1[Ir]34", + "composition": "B2BaIr2", + "cif_symmetrized": "data_Ba(BIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 11.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(BIr)2\n_chemical_formula_sum 'Ba2 B4 Ir4'\n_cell_volume 181.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.0 0.32 1.0\n Ir Ir2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 6.41\n_cell_angle_alpha 107.99\n_cell_angle_beta 107.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BIr)2\n_chemical_formula_sum 'Ba1 B2 Ir2'\n_cell_volume 90.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.0 1.0\n B B0 1 0.68 0.68 0.36 1.0\n B B1 1 0.32 0.32 0.64 1.0\n Ir Ir3 1 0.75 0.25 0.5 1.0\n Ir Ir4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nB 1 3.5\nB 2 3.2 1 66\nIr 3 2.1 2 41 1 90\nIr 2 2.1 3 41 4 -180", + "mbid": "mb-log-kvrh-03928", + "atom_sequences": "Ba B B Ir Ir", + "atom_sequences_plusplus": "Ba B B Ir Ir 3.96 3.96 6.41 107 107 90", + "crystal_text_llm": "4.0 4.0 6.4\n107 107 90\nBa\n0.00 0.00 0.00\nB\n0.68 0.68 0.36\nB\n0.32 0.32 0.64\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50", + "slices": "Ba B B Ir Ir 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P-62m\nFe (1a) [Sc]1234[Sc]567[Sc]891[Sc]12[Sc]2%10%11[Fe]%12468[Sc]41%10[Sc]35[Sc]%11%124[Sc]792\nTe (2d) [Te]1[Sc]234[Sc]5[Sc]2[Sc]25[Sc]5[Sc]61([Sc]3[Sc]46)[Sc]25\nSc (3f) [Te]1[Sc]2[Te][Sc]3[Sc]1[Fe]143[Sc][Sc@]34[Te][Sc]2[Te][Sc]13\nSc (3g) [Sc]1[Sc][Te][Sc]234([Te]1)[Fe]156[Sc]7893[Fe]32([Sc]2417[Sc]5[Sc]32)[Sc]9[Sc]68", + "composition": "FeSc6Te2", + "cif_symmetrized": "data_Sc6FeTe2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Sc6FeTe2\n_chemical_formula_sum 'Sc6 Fe1 Te2'\n_cell_volume 196.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.23 0.5 1.0\n Sc Sc1 3 0.0 0.62 0.0 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Te Te3 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_Sc6FeTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc6FeTe2\n_chemical_formula_sum 'Sc6 Fe1 Te2'\n_cell_volume 196.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.23 0.0 0.5 1.0\n Sc Sc1 1 0.77 0.77 0.5 1.0\n Sc Sc2 1 0.0 0.23 0.5 1.0\n Sc Sc3 1 0.62 0.0 0.0 1.0\n Sc Sc4 1 0.38 0.38 0.0 1.0\n Sc Sc5 1 0.0 0.62 0.0 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.33 0.67 0.5 1.0\n Te Te8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.3\nSc 1 3.1 2 73\nSc 1 3.5 2 79 3 147\nSc 1 3.2 3 61 2 -43\nSc 3 3.5 5 76 2 89\nFe 3 2.6 1 53 5 73\nTe 3 3.0 2 30 5 -115\nTe 2 3.0 1 30 4 -33", + "mbid": "mb-log-kvrh-03929", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Fe Te Te", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Fe Te Te 7.72 7.72 3.81 90 90 120", + "crystal_text_llm": "7.7 7.7 3.8\n90 90 119\nSc\n0.23 0.00 0.50\nSc\n0.77 0.77 0.50\nSc\n0.00 0.23 0.50\nSc\n0.62 0.00 0.00\nSc\n0.38 0.38 0.00\nSc\n0.00 0.62 0.00\nFe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.50\nTe\n0.67 0.33 0.50", + "slices": "Sc Sc Sc Sc Sc Sc Fe Te Te 0 5 o - o 0 5 o - + 0 1 - - o 0 6 o o o 0 6 o o + 0 4 o o o 0 4 o o + 0 2 o o o 0 7 o - o 0 8 o o o 0 3 o o + 0 3 o o o 1 7 o o o 1 3 o + o 1 3 o + + 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + + o 1 6 + + + 1 2 + + o 1 4 o o + 1 4 o o o 2 3 - o o 2 3 - o + 2 8 - o o 2 6 o o o 2 6 o o + 2 4 o o o 2 4 o o + 2 7 o o o 2 5 o o + 2 5 o o o 3 7 o - - 3 7 o - o 3 8 o o - 3 8 o o o 3 6 + o o 4 6 o o o 4 7 o o - 4 7 o o o 4 8 o o - 4 8 o o o 5 8 - o - 5 8 - o o 5 6 o + o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "Pnnm\nSb (4g) [Hf]1[Sb][Hf@]23[Hf@@]4([Sb]1)[Sb]3[Hf]([Sb][Sb]2)[Sb][Sb]4\nSb (4g) [Sb]1[Hf@]23[Sb][Hf]451[Sb][Hf@]1([Sb]3)[Sb]5[Hf@]1([Sb]2)[Sb]4\nSb (4g) [Sb]1[Hf]2[Hf]3[Sb]2[Hf@@]24[Hf][Hf@@]51[Sb]2[Hf@@]45[Sb]3\nHf (4g) [Sb][Hf]123([Sb][Sb][Sb]1)[Sb]1[Sb][Hf@@]41[Sb]2[Sb]34\nSb (4g) [Sb][Sb]1[Hf@@]2([Hf@@]1([Sb])[Sb][Hf]([Sb]2)([Sb])[Sb])[Sb]\nHf (4g) [Sb][Sb]1[Sb][Hf]21([Sb])([Sb])[Sb]1[Sb][Sb]2[Sb]1", + "composition": "Hf8Sb16", + "cif_symmetrized": "data_HfSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 9.99\n_cell_length_b 15.12\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf8 Sb16'\n_cell_volume 589.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.02 0.25 0.0 1.0\n Hf Hf1 4 0.17 0.51 0.0 1.0\n Sb Sb2 4 0.01 0.4 0.5 1.0\n Sb Sb3 4 0.12 0.06 0.0 1.0\n Sb Sb4 4 0.16 0.84 0.5 1.0\n Sb Sb5 4 0.23 0.2 0.5 1.0\n", + "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 9.99\n_cell_length_c 15.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf8 Sb16'\n_cell_volume 589.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf16 1 0.5 0.52 0.25 1.0\n Hf Hf17 1 0.5 0.48 0.75 1.0\n Hf Hf18 1 0.0 0.02 0.25 1.0\n Hf Hf19 1 0.0 0.98 0.75 1.0\n Hf Hf20 1 0.0 0.83 0.49 1.0\n Hf Hf21 1 0.0 0.17 0.51 1.0\n Hf Hf22 1 0.5 0.33 0.01 1.0\n Hf Hf23 1 0.5 0.67 0.99 1.0\n Sb Sb0 1 0.0 0.51 0.1 1.0\n Sb Sb1 1 0.0 0.49 0.9 1.0\n Sb Sb2 1 0.5 0.01 0.4 1.0\n Sb Sb3 1 0.5 0.99 0.6 1.0\n Sb Sb4 1 0.0 0.73 0.3 1.0\n Sb Sb5 1 0.0 0.27 0.7 1.0\n Sb Sb6 1 0.5 0.23 0.2 1.0\n Sb Sb7 1 0.5 0.77 0.8 1.0\n Sb Sb8 1 0.0 0.88 0.94 1.0\n Sb Sb9 1 0.0 0.12 0.06 1.0\n Sb Sb10 1 0.5 0.38 0.56 1.0\n Sb Sb11 1 0.5 0.62 0.44 1.0\n Sb Sb12 1 0.0 0.66 0.66 1.0\n Sb Sb13 1 0.0 0.34 0.34 1.0\n Sb Sb14 1 0.5 0.16 0.84 1.0\n Sb Sb15 1 0.5 0.84 0.16 1.0\n", + "zmatrix": "Hf\nHf 1 7.5\nHf 1 5.4 2 88\nHf 2 5.4 1 88 3 -137\nHf 4 4.2 1 16 2 -149\nHf 3 4.2 2 16 1 -149\nHf 1 4.2 3 65 6 177\nHf 2 4.2 4 65 5 177\nSb 1 3.0 7 47 3 -92\nSb 2 3.0 8 47 4 -92\nSb 3 3.0 6 46 1 91\nSb 4 3.0 5 46 2 91\nSb 1 3.0 5 31 9 17\nSb 2 3.0 6 31 10 17\nSb 3 3.0 1 26 7 43\nSb 4 3.0 2 26 8 43\nSb 8 3.0 4 31 16 179\nSb 7 3.0 3 31 15 179\nSb 6 3.0 2 31 14 179\nSb 19 2.9 5 33 1 29\nSb 5 3.0 2 22 16 -80\nSb 6 3.0 1 22 15 -80\nSb 14 3.1 2 70 10 -78\nSb 13 3.1 1 70 9 -78", + "mbid": "mb-log-kvrh-03931", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 3.9 9.99 15.12 90 90 90", + "crystal_text_llm": "3.9 10.0 15.1\n90 90 90\nHf\n0.50 0.52 0.25\nHf\n0.50 0.48 0.75\nHf\n0.00 0.02 0.25\nHf\n0.00 0.98 0.75\nHf\n0.00 0.83 0.49\nHf\n0.00 0.17 0.51\nHf\n0.50 0.33 0.01\nHf\n0.50 0.67 0.99\nSb\n0.00 0.51 0.10\nSb\n0.00 0.49 0.90\nSb\n0.50 0.01 0.40\nSb\n0.50 0.99 0.60\nSb\n0.00 0.73 0.30\nSb\n0.00 0.27 0.70\nSb\n0.50 0.23 0.20\nSb\n0.50 0.77 0.80\nSb\n0.00 0.88 0.94\nSb\n0.00 0.12 0.06\nSb\n0.50 0.38 0.56\nSb\n0.50 0.62 0.44\nSb\n0.00 0.66 0.66\nSb\n0.00 0.34 0.34\nSb\n0.50 0.16 0.84\nSb\n0.50 0.84 0.16", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 8 o o o 0 8 + o o 0 21 o o o 0 21 + o o 0 12 o o o 0 12 + o o 0 14 o o o 0 23 o o o 0 19 o o o 1 13 o o o 1 13 + o o 1 20 o o o 1 20 + o o 1 9 o o o 1 9 + o o 1 18 o o o 1 22 o o o 1 15 o o o 2 23 - - o 2 23 o - o 2 10 - o o 2 10 o o o 2 14 - o o 2 14 o o o 2 12 o - o 2 17 o o o 2 21 o o o 3 15 - o o 3 15 o o o 3 11 - o o 3 11 o o o 3 22 - + o 3 22 o + o 3 20 o o o 3 16 o o o 3 13 o + o 4 19 - o o 4 19 o o o 4 10 - + o 4 10 o + o 4 11 - o o 4 11 o o o 4 12 o o o 4 20 o o o 4 5 o + o 5 10 - o o 5 10 o o o 5 11 - - o 5 11 o - o 5 18 - o o 5 18 o o o 5 21 o o o 5 13 o o o 6 17 o o o 6 17 + o o 6 9 o o - 6 9 + o - 6 8 o o o 6 8 + o o 6 22 o o - 6 14 o o o 6 7 o o - 7 9 o o o 7 9 + o o 7 8 o o + 7 8 + o + 7 16 o o o 7 16 + o o 7 15 o o o 7 23 o o + 8 9 o o - 10 11 o - o 12 19 - o o 12 19 o o o 12 23 - o o 12 23 o o o 13 22 - o o 13 22 o o o 13 18 - o o 13 18 o o o 14 17 o o o 14 17 + o o 14 21 o o o 14 21 + o o 15 20 o o o 15 20 + o o 15 16 o o o 15 16 + o o 16 17 o + + 16 22 o + o 16 22 - + o 17 23 o - o 17 23 - - o 18 19 o o o 18 20 + o o 18 20 o o o 19 21 + o o 19 21 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Pd]891[Hf]1%104[Pd]4%113[Pd]325[Pd]256[Hf]78([Si]91432)[Hf]%10%115\nPd (4c) [Pd]1234[Hf]567[Si]892[Pd]2%10%114[Si]4%123[Hf@@]31[Hf]1%139[Hf]968[Si]67%10[Pd]524[Hf@]2%12[Si]%1131[Hf]%13962\nHf (4c) [Pd]12[Hf@]34[Si]562[Hf]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Hf@]36[Pd]5[Si@]49[Pd@]%101[Pd@@]84[Si@]723", + "composition": "Hf4Pd4Si4", + "cif_symmetrized": "data_HfSiPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.61\n_cell_length_b 3.89\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfSiPd\n_chemical_formula_sum 'Hf4 Si4 Pd4'\n_cell_volume 195.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.03 0.25 0.82 1.0\n Si Si1 4 0.24 0.75 0.62 1.0\n Pd Pd2 4 0.14 0.25 0.44 1.0\n", + "cif_p1": "data_HfSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.61\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiPd\n_chemical_formula_sum 'Hf4 Si4 Pd4'\n_cell_volume 195.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.25 0.53 0.32 1.0\n Hf Hf9 1 0.75 0.47 0.68 1.0\n Hf Hf10 1 0.25 0.03 0.18 1.0\n Hf Hf11 1 0.75 0.97 0.82 1.0\n Si Si0 1 0.25 0.26 0.88 1.0\n Si Si1 1 0.75 0.74 0.12 1.0\n Si Si2 1 0.25 0.76 0.62 1.0\n Si Si3 1 0.75 0.24 0.38 1.0\n Pd Pd4 1 0.75 0.86 0.44 1.0\n Pd Pd5 1 0.25 0.14 0.56 1.0\n Pd Pd6 1 0.75 0.36 0.06 1.0\n Pd Pd7 1 0.25 0.64 0.94 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 1 3.5 2 99\nHf 2 3.5 1 99 3 -180\nSi 2 2.8 1 95 4 109\nSi 1 2.8 2 95 3 -109\nSi 2 2.7 1 53 4 27\nSi 1 2.7 2 53 3 -27\nPd 7 2.5 6 31 4 3\nPd 8 2.5 5 31 3 -3\nPd 8 2.5 6 42 1 107\nPd 7 2.5 5 42 2 -107", + "mbid": "mb-log-kvrh-03937", + "atom_sequences": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd", + "atom_sequences_plusplus": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd 3.89 6.61 7.62 90 90 90", + "crystal_text_llm": "3.9 6.6 7.6\n90 90 90\nHf\n0.25 0.53 0.32\nHf\n0.75 0.47 0.68\nHf\n0.25 0.03 0.18\nHf\n0.75 0.97 0.82\nSi\n0.25 0.26 0.88\nSi\n0.75 0.74 0.12\nSi\n0.25 0.76 0.62\nSi\n0.75 0.24 0.38\nPd\n0.75 0.86 0.44\nPd\n0.25 0.14 0.56\nPd\n0.75 0.36 0.06\nPd\n0.25 0.64 0.94", + "slices": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd 0 10 - o o 0 10 o o o 0 7 - o o 0 7 o o o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 o o o 0 8 - o o 0 8 o o o 0 9 o o o 0 11 o o - 0 6 o o o 1 9 o o o 1 9 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 7 o o o 1 10 o o + 1 8 o o o 2 5 - - o 2 5 o - o 2 3 - - - 2 3 o - - 2 8 - - o 2 8 o - o 2 10 - o o 2 10 o o o 2 7 - o o 2 7 o o o 2 11 o - - 2 4 o o - 2 9 o o o 3 6 o o o 3 6 + o o 3 11 o o o 3 11 + o o 3 9 o + o 3 9 + + o 3 4 o + o 3 4 + + o 3 8 o o o 3 5 o o + 3 10 o + + 4 10 - o + 4 10 o o + 4 9 o o o 4 11 o o o 5 11 o o - 5 11 + o - 5 10 o o o 5 8 o o o 6 8 - o o 6 8 o o o 6 11 o o o 6 9 o + o 7 9 o o o 7 9 + o o 7 8 o - o 7 10 o o o 8 9 o + o 8 9 + + o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "Pnma\nSi (4c) [Nb@]123[Rh]456[Nb]781[Rh]193[Si]3%1068[Rh]624[Nb@]21[Rh]1%106[Nb]573[Nb@]921\nNb (4c) [Rh]12[Nb@@]34[Si]562[Nb]2789[Si@]%101[Rh]1[Si@]42[Rh@]23[Nb@]36[Rh]5[Si@@]49[Rh@@]%101[Rh@]84[Si@@]723\nRh (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Rh]5%1343[Si]321[Rh]8%105[Nb]%11%123[Rh]796%13", + "composition": "Nb4Rh4Si4", + "cif_symmetrized": "data_NbSiRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.45\n_cell_length_b 3.78\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbSiRh\n_chemical_formula_sum 'Nb4 Si4 Rh4'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.25 0.83 1.0\n Si Si1 4 0.23 0.75 0.62 1.0\n Rh Rh2 4 0.15 0.25 0.44 1.0\n", + "cif_p1": "data_NbSiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 6.45\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiRh\n_chemical_formula_sum 'Nb4 Si4 Rh4'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.47 0.67 1.0\n Nb Nb5 1 0.25 0.03 0.17 1.0\n Nb Nb6 1 0.75 0.97 0.83 1.0\n Nb Nb7 1 0.25 0.53 0.33 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n Rh Rh8 1 0.25 0.65 0.94 1.0\n Rh Rh9 1 0.25 0.15 0.56 1.0\n Rh Rh10 1 0.75 0.85 0.44 1.0\n Rh Rh11 1 0.75 0.35 0.06 1.0\n", + "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.4 2 141\nNb 1 3.2 2 42 3 0\nSi 1 2.7 4 94 3 107\nSi 4 2.7 1 54 3 -25\nSi 4 2.7 6 99 1 -89\nSi 1 2.7 4 54 2 25\nRh 6 2.4 5 41 1 -108\nRh 8 2.4 5 31 1 -157\nRh 6 2.4 7 31 4 157\nRh 8 2.4 7 41 4 108", + "mbid": "mb-log-kvrh-03941", + "atom_sequences": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh 3.78 6.45 7.37 90 90 90", + "crystal_text_llm": "3.8 6.5 7.4\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38\nRh\n0.25 0.65 0.94\nRh\n0.25 0.15 0.56\nRh\n0.75 0.85 0.44\nRh\n0.75 0.35 0.06", + "slices": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 8 o o o 0 8 + o o 0 7 o o o 0 11 o o + 0 10 o o o 1 6 - - o 1 6 o - o 1 2 - - - 1 2 o - - 1 10 - - o 1 10 o - o 1 11 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 8 o - - 1 4 o o - 1 9 o o o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 9 o + o 2 9 + + o 2 4 o + o 2 4 + + o 2 10 o o o 2 6 o o + 2 11 o + + 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 9 o o o 3 8 o o - 3 5 o o o 4 11 - o + 4 11 o o + 4 9 o o o 4 8 o o o 5 10 - o o 5 10 o o o 5 8 o o o 5 9 o + o 6 8 o o - 6 8 + o - 6 11 o o o 6 10 o o o 7 9 o o o 7 9 + o o 7 10 o - o 7 11 o o o 8 11 - o + 8 11 o o + 9 10 - - o 9 10 o - o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Si]3[Os]456[Os]783[Lu]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Lu]1[Os@]23[Lu][Os]456[Si]2[Os]2784[Os]41([Si]32)[Lu][Os@]([Si]74)([Si]58)[Lu]6\nSi (2e) [Lu]1[Os]234[Os]561[Si]172[Os]284[Lu@@]43[Si@@]37[Lu@@]75[Os]612[Lu]8437", + "composition": "LuOs2Si2", + "cif_symmetrized": "data_Lu(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 9.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiOs)2\n_chemical_formula_sum 'Lu2 Si4 Os4'\n_cell_volume 165.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.6\n_cell_angle_alpha 111.84\n_cell_angle_beta 111.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiOs)2\n_chemical_formula_sum 'Lu1 Si2 Os2'\n_cell_volume 82.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n Os Os4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.2\nSi 1 3.6 2 68\nOs 3 2.4 2 38 1 -90\nOs 2 2.4 3 38 4 -180", + "mbid": "mb-log-kvrh-03943", + "atom_sequences": "Lu Si Si Os Os", + "atom_sequences_plusplus": "Lu Si Si Os Os 4.17 4.17 5.6 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 89\nLu\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nOs\n0.25 0.75 0.50\nOs\n0.75 0.25 0.50", + "slices": "Lu Si Si Os Os 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[U]\nU (4c) [O][U][O]\nO (4c) [U]O[U]\nCl (8d) [O][U](Cl)([O])[O].[O][U](Cl)(Cl)[O].[O].[O].[Cl].[Cl]", + "composition": "Cl8O8U4", + "cif_symmetrized": "data_U(ClO)2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.09\n_cell_length_b 8.49\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural U(ClO)2\n_chemical_formula_sum 'U4 Cl8 O8'\n_cell_volume 452.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.07 0.25 0.07 1.0\n Cl Cl1 8 0.18 0.56 0.12 1.0\n O O2 4 0.15 0.75 0.78 1.0\n O O3 4 0.22 0.75 0.43 1.0\n", + "cif_p1": "data_U(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 8.49\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(ClO)2\n_chemical_formula_sum 'U4 Cl8 O8'\n_cell_volume 452.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.57 0.25 0.43 1.0\n U U1 1 0.93 0.75 0.93 1.0\n U U2 1 0.43 0.75 0.57 1.0\n U U3 1 0.07 0.25 0.07 1.0\n Cl Cl4 1 0.82 0.44 0.88 1.0\n Cl Cl5 1 0.82 0.06 0.88 1.0\n Cl Cl6 1 0.68 0.94 0.38 1.0\n Cl Cl7 1 0.32 0.06 0.62 1.0\n Cl Cl8 1 0.18 0.56 0.12 1.0\n Cl Cl9 1 0.18 0.94 0.12 1.0\n Cl Cl10 1 0.32 0.44 0.62 1.0\n Cl Cl11 1 0.68 0.56 0.38 1.0\n O O12 1 0.22 0.75 0.43 1.0\n O O13 1 0.35 0.25 0.28 1.0\n O O14 1 0.85 0.25 0.22 1.0\n O O15 1 0.72 0.75 0.07 1.0\n O O16 1 0.78 0.25 0.57 1.0\n O O17 1 0.15 0.75 0.78 1.0\n O O18 1 0.65 0.75 0.72 1.0\n O O19 1 0.28 0.25 0.93 1.0\n", + "zmatrix": "U\nU 1 6.5\nU 2 4.4 1 44\nU 1 4.4 3 94 2 180\nCl 2 2.7 3 73 1 -23\nCl 5 3.3 1 69 2 -168\nCl 3 2.8 2 93 1 -107\nCl 1 2.8 6 57 5 -120\nCl 4 2.7 1 73 3 23\nCl 9 3.3 7 49 3 116\nCl 3 2.7 1 36 8 -5\nCl 1 2.7 3 36 11 -180\nO 3 1.8 11 86 9 31\nO 1 1.9 4 1 9 94\nO 1 2.5 14 89 12 -73\nO 12 3.2 7 59 9 58\nO 1 1.8 15 90 12 -86\nO 3 2.5 13 90 11 -73\nO 3 1.9 2 1 18 180\nO 8 3.2 11 59 5 58", + "mbid": "mb-log-kvrh-03944", + "atom_sequences": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O", + "atom_sequences_plusplus": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O 6.09 8.49 8.75 90 90 90", + "crystal_text_llm": "6.1 8.5 8.7\n90 90 90\nU\n0.57 0.25 0.43\nU\n0.93 0.75 0.93\nU\n0.43 0.75 0.57\nU\n0.07 0.25 0.07\nCl\n0.82 0.44 0.88\nCl\n0.82 0.06 0.88\nCl\n0.68 0.94 0.38\nCl\n0.32 0.06 0.62\nCl\n0.18 0.56 0.12\nCl\n0.18 0.94 0.12\nCl\n0.32 0.44 0.62\nCl\n0.68 0.56 0.38\nO\n0.22 0.75 0.43\nO\n0.35 0.25 0.28\nO\n0.85 0.25 0.22\nO\n0.72 0.75 0.07\nO\n0.78 0.25 0.57\nO\n0.15 0.75 0.78\nO\n0.65 0.75 0.72\nO\n0.28 0.25 0.93", + "slices": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O 0 13 o o o 0 16 o o o 0 6 o - o 0 7 o o o 0 10 o o o 0 11 o o o 1 15 o o + 1 17 + o o 1 4 o o o 1 5 o + o 1 8 + o + 1 9 + o + 2 12 o o o 2 18 o o o 2 6 o o o 2 7 o + o 2 10 o o o 2 11 o o o 3 14 - o o 3 19 o o - 3 4 - o - 3 5 - o - 3 8 o o o 3 9 o - o 4 16 o o o 4 18 o o o 4 15 o o + 4 19 + o o 4 14 o o + 4 5 o o o 4 17 + o o 4 8 + o + 5 18 o - o 5 15 o - + 5 16 o o o 5 17 + - o 5 9 + - + 5 19 + o o 5 14 o o + 6 18 o o o 6 12 o o o 6 13 o + o 6 7 o + o 6 15 o o o 6 11 o o o 6 14 o + o 6 16 o + o 7 12 o - o 7 17 o - o 7 19 o o o 7 18 o - o 7 16 o o o 7 13 o o o 7 10 o o o 8 14 - o o 8 17 o o - 8 15 - o o 8 19 o o - 8 13 o o o 8 12 o o o 8 9 o o o 9 17 o o - 9 15 - o o 9 14 - + o 9 12 o o o 9 19 o + - 9 13 o + o 10 19 o o o 10 12 o o o 10 17 o o o 10 16 o o o 10 13 o o o 10 11 o o o 10 18 o o o 11 13 o o o 11 18 o o o 11 12 o o o 11 14 o o o 11 16 o o o 11 15 o o o " + }, + { + "local_env": "I4/mmm\nW (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[W]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[W]234[Si][W]567[W]891[Si]1%1045[W]48([Si]2)[Si]691[W]7%104[Si]3", + "composition": "Si2W", + "cif_symmetrized": "data_Si2W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si4 W2'\n_cell_volume 82.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.0 0.33 1.0\n W W1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 4.55\n_cell_angle_alpha 110.81\n_cell_angle_beta 110.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si2 W1'\n_cell_volume 41.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.33 0.67 1.0\n Si Si1 1 0.67 0.67 0.33 1.0\n W W2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSi 1 2.6\nW 2 2.6 1 60", + "mbid": "mb-log-kvrh-03955", + "atom_sequences": "Si Si W", + "atom_sequences_plusplus": "Si Si W 3.23 3.23 4.55 110 110 90", + "crystal_text_llm": "3.2 3.2 4.5\n110 110 90\nSi\n0.33 0.33 0.67\nSi\n0.67 0.67 0.33\nW\n0.00 0.00 0.00", + "slices": "Si Si W 0 2 o o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 2 + + + " + }, + { + "local_env": "Pm-3m\nU (1a) [Si][U]([Si])([Si])([Si])([Si])[Si].[Si].[Si].[Si].[Si].[Si].[Si]\nSi (3c) [Si]1[U]234[Si][U]561[Si]14[U]47([Si]2)([Si]3)[U]1([Si]5)([Si]6)([Si]4)[Si]7", + "composition": "Si3U", + "cif_symmetrized": "data_USi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural USi3\n_chemical_formula_sum 'U1 Si3'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Si Si1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_USi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USi3\n_chemical_formula_sum 'U1 Si3'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.0 0.5 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "U\nSi 1 2.8\nSi 1 2.8 2 60\nSi 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-03974", + "atom_sequences": "U Si Si Si", + "atom_sequences_plusplus": "U Si Si Si 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nSi\n0.00 0.50 0.50\nSi\n0.50 0.50 0.00\nSi\n0.50 0.00 0.50", + "slices": "U Si Si Si 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nTh (1a)", + "composition": "B6Th", + "cif_symmetrized": "data_ThB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThB6\n_chemical_formula_sum 'Th1 B6'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_ThB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB6\n_chemical_formula_sum 'Th1 B6'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", + "zmatrix": "Th\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.8 3 45 1 -135\nB 3 1.8 2 45 4 180\nB 5 1.8 3 60 2 55\nB 3 1.8 4 60 5 -55", + "mbid": "mb-log-kvrh-03988", + "atom_sequences": "Th B B B B B B", + "atom_sequences_plusplus": "Th B B B B B B 4.11 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTh\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", + "slices": "Th B B B B B B 0 6 - - - 0 6 - - o 0 6 o - - 0 6 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 3 4 o o + 4 5 o o o 4 6 o o o 5 6 o - o " + }, + { + "local_env": "P-3m1\nTi (1a) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][Ti]1([Se])[Ti]2([Ti]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Se2Ti", + "cif_symmetrized": "data_TiSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural TiSe2\n_chemical_formula_sum 'Ti1 Se2'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_TiSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSe2\n_chemical_formula_sum 'Ti1 Se2'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.33 0.67 0.23 1.0\n Se Se2 1 0.67 0.33 0.77 1.0\n", + "zmatrix": "Ti\nSe 1 2.6\nSe 2 4.1 1 109", + "mbid": "mb-log-kvrh-04001", + "atom_sequences": "Ti Se Se", + "atom_sequences_plusplus": "Ti Se Se 3.54 3.54 6.69 90 90 120", + "crystal_text_llm": "3.5 3.5 6.7\n90 90 119\nTi\n0.00 0.00 0.00\nSe\n0.33 0.67 0.23\nSe\n0.67 0.33 0.77", + "slices": "Ti Se Se 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Yb]123[Yb]456[Yb]783[Yb]34[Si]496[Yb]6%101[Yb]1%112[Si]5746[Si]83%11[Yb]9%101\nYb (2c) [Yb]12[Yb]3[Si]451[Yb]1[Yb]4[Si@]46[Yb]7895[Si@@]52[Si@@]2%10[Si@@]37[Yb]37%10[Yb]452[Si]697[Si@]183", + "composition": "Si2Yb2", + "cif_symmetrized": "data_YbSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.54\n_cell_length_b 10.62\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YbSi\n_chemical_formula_sum 'Yb4 Si4'\n_cell_volume 187.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.14 0.75 1.0\n Si Si1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_YbSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 4.54\n_cell_length_c 5.77\n_cell_angle_alpha 113.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSi\n_chemical_formula_sum 'Yb2 Si2'\n_cell_volume 93.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb2 1 0.25 0.86 0.72 1.0\n Yb Yb3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.57 0.14 1.0\n Si Si1 1 0.75 0.43 0.86 1.0\n", + "zmatrix": "Yb\nYb 1 3.8\nSi 2 3.1 1 52\nSi 1 3.1 2 52 3 180", + "mbid": "mb-log-kvrh-04005", + "atom_sequences": "Yb Yb Si Si", + "atom_sequences_plusplus": "Yb Yb Si Si 3.88 4.54 5.77 113 90 90", + "crystal_text_llm": "3.9 4.5 5.8\n113 90 90\nYb\n0.25 0.86 0.72\nYb\n0.75 0.14 0.28\nSi\n0.25 0.57 0.14\nSi\n0.75 0.43 0.86", + "slices": "Yb Yb Si Si 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Pm-3m\nSn (1a) [La@@]123[La@]45[La@@]61[La@@]17[La]892[La]2%103[La@@]34[La@]45[La@@]61[La@@]14[La]479[Sn]82[La]%10314\nLa (3c) [La]12[La@]34[La]56789%10%11%12%132[La@]21[La]135[Sn@]3%12[La]5%129[La]9%10([Sn@]72[La]289[Sn@@]46[La]%11352)[Sn@@]%131%12", + "composition": "La3Sn", + "cif_symmetrized": "data_La3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3Sn\n_chemical_formula_sum 'La3 Sn1'\n_cell_volume 128.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_La3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Sn\n_chemical_formula_sum 'La3 Sn1'\n_cell_volume 128.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.0 1.0\n La La2 1 0.5 0.0 0.5 1.0\n La La3 1 0.0 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.6\nLa 1 3.6 2 60\nSn 1 3.6 2 60 3 -71", + "mbid": "mb-log-kvrh-04007", + "atom_sequences": "La La La Sn", + "atom_sequences_plusplus": "La La La Sn 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "La La La Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) P1=[Ag]P=[Ag](P=[Ag]1)[Sr]P1[Ag]P=[Ag]P=[Ag]1\nP (2c) [Sr]1[Ag@]23[Sr][P@]41[Ag@]1([Sr]3)[Sr][Ag@@]4([Sr]2)[Sr]1\nAg (2d) [Sr]1P2[Sr][P@]31[Ag]1452[Sr]P5([Sr]3)([Sr]1)[Sr]4", + "composition": "Ag2P2Sr2", + "cif_symmetrized": "data_SrAgP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrAgP\n_chemical_formula_sum 'Sr2 Ag2 P2'\n_cell_volume 142.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.75 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrAgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgP\n_chemical_formula_sum 'Sr2 Ag2 P2'\n_cell_volume 142.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Ag Ag4 1 0.67 0.33 0.25 1.0\n Ag Ag5 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nAg 2 3.3 1 51\nAg 2 3.3 3 96 1 -138\nP 4 2.6 2 67 3 -68\nP 3 2.6 2 67 1 70", + "mbid": "mb-log-kvrh-04011", + "atom_sequences": "Sr Sr Ag Ag P P", + "atom_sequences_plusplus": "Sr Sr Ag Ag P P 4.43 4.43 8.4 90 90 120", + "crystal_text_llm": "4.4 4.4 8.4\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.67 0.33 0.25\nAg\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Sr Sr Ag Ag P P 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Ga]O[Ta]\nO (4h) O1[Ga]2[Sr][Ta]1[Sr]2", + "composition": "GaO6Sr2Ta", + "cif_symmetrized": "data_Sr2TaGaO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2TaGaO6\n_chemical_formula_sum 'Sr4 Ta2 Ga2 O12'\n_cell_volume 253.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ta Ta1 2 0.0 0.0 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n O O3 8 0.22 0.28 0.5 1.0\n O O4 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sr2TaGaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.65\n_cell_angle_alpha 119.85\n_cell_angle_beta 119.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TaGaO6\n_chemical_formula_sum 'Sr2 Ta1 Ga1 O6'\n_cell_volume 126.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ta Ta9 1 0.5 0.5 0.0 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n O O0 1 0.72 0.78 0.0 1.0\n O O1 1 0.22 0.72 0.0 1.0\n O O2 1 0.78 0.28 0.0 1.0\n O O3 1 0.28 0.22 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTa 1 3.5 2 55\nGa 2 3.5 1 55 3 -89\nO 3 2.0 1 120 2 -126\nO 3 2.0 1 50 5 -61\nO 3 2.0 5 90 2 -49\nO 3 2.0 4 7 2 45\nO 4 2.0 2 54 1 -60\nO 3 2.0 1 54 2 -60", + "mbid": "mb-log-kvrh-04015", + "atom_sequences": "Sr Sr Ta Ga O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ta Ga O O O O O O 5.62 5.62 5.65 119 119 90", + "crystal_text_llm": "5.6 5.6 5.6\n119 119 89\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nTa\n0.50 0.50 0.00\nGa\n0.00 0.00 0.00\nO\n0.72 0.78 0.00\nO\n0.22 0.72 0.00\nO\n0.78 0.28 0.00\nO\n0.28 0.22 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ta Ga O O O O O O 0 5 o o o 0 5 o o + 0 6 - o o 0 6 o + + 0 9 - o o 0 9 o o o 0 8 o + o 0 8 o o o 0 4 - o o 0 4 o o + 0 7 o + + 0 7 o o o 1 7 o o o 1 7 + o + 1 5 o - o 1 5 + o + 1 9 o o o 1 9 o - o 1 8 o o o 1 8 + o o 1 4 o o + 1 4 o - o 1 6 o o o 1 6 o o + 2 8 o o - 2 7 o o o 2 5 o o o 2 6 o o o 2 4 o o o 2 9 o o o 3 9 - - - 3 4 - - o 3 6 - o o 3 5 o - o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Sr]F.F[Sr]F.[Sr][Sr].[F]\nCu (2b) [Cu]1[S@@]2[Cu]3[Cu]4562[S@]1[Cu]4[S@]6[Cu][S@]35\nSr (2c) F[Sr]F.[F].[F].[S].[S].[S].[S]\nS (2c) [Sr]S123([Sr])[Cu]4[Cu@@]52[Cu]21([Cu@@]34[Sr]2)[Sr]5", + "composition": "Cu2F2S2Sr2", + "cif_symmetrized": "data_SrCuSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SrCuSF\n_chemical_formula_sum 'Sr2 Cu2 S2 F2'\n_cell_volume 137.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.83 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n S S2 2 0.0 0.5 0.34 1.0\n F F3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrCuSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSF\n_chemical_formula_sum 'Sr2 Cu2 S2 F2'\n_cell_volume 137.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.83 1.0\n Sr Sr7 1 0.25 0.25 0.17 1.0\n Cu Cu4 1 0.25 0.75 0.5 1.0\n Cu Cu5 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.66 1.0\n S S3 1 0.75 0.75 0.34 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 6.4\nCu 2 3.5 1 24\nCu 3 2.8 2 66 1 0\nS 3 2.4 4 55 1 -71\nS 3 2.4 4 55 2 -71\nF 2 2.5 6 77 3 108\nF 2 2.5 7 69 6 -81", + "mbid": "mb-log-kvrh-04021", + "atom_sequences": "Sr Sr Cu Cu S S F F", + "atom_sequences_plusplus": "Sr Sr Cu Cu S S F F 3.97 3.97 8.71 90 90 90", + "crystal_text_llm": "4.0 4.0 8.7\n90 90 90\nSr\n0.75 0.75 0.83\nSr\n0.25 0.25 0.17\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nS\n0.25 0.25 0.66\nS\n0.75 0.75 0.34\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Sr Sr Cu Cu S S F F 0 6 o o + 0 6 + o + 0 7 o o + 0 7 o + + 1 7 - o o 1 7 o o o 1 6 o - o 1 6 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]([Ge]1[Rh@]23[Rh@]41[Ge][Rh@]14[Rh@]3([Ge]2)[Ge]1)[Ge]1[Rh@@]23[Rh@]41[Ge][Rh@@]14[Rh@]3([Ge]2)[Ge]1\nRh (2d) [Rh]1[Ge]2[Rh]3[Rh]4562[Ge]1[Rh]4[Ge]6[Rh][Ge]35\nGe (2e) [Rh]12[Rh]3[Ge]42[Rh]1[Rh]34", + "composition": "BaGe2Rh2", + "cif_symmetrized": "data_Ba(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 12.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(GeRh)2\n_chemical_formula_sum 'Ba2 Ge4 Rh4'\n_cell_volume 218.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.35 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.8\n_cell_angle_alpha 108.12\n_cell_angle_beta 108.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(GeRh)2\n_chemical_formula_sum 'Ba1 Ge2 Rh2'\n_cell_volume 109.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.65 0.65 0.29 1.0\n Ge Ge1 1 0.35 0.35 0.71 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nGe 1 3.5\nGe 2 3.9 1 71\nRh 3 2.5 2 37 1 -90\nRh 2 2.5 3 37 4 -180", + "mbid": "mb-log-kvrh-04027", + "atom_sequences": "Ba Ge Ge Rh Rh", + "atom_sequences_plusplus": "Ba Ge Ge Rh Rh 4.23 4.23 6.8 108 108 90", + "crystal_text_llm": "4.2 4.2 6.8\n108 108 89\nBa\n0.00 0.00 0.00\nGe\n0.65 0.65 0.29\nGe\n0.35 0.35 0.71\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ba Ge Ge Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Ni]234[Ni]561[Ni@]14[Ni@@]47[Ni@@]83[Ni@@]32[Ni@@]25[Ni@]56[Ni@@]17[Ni@]15[Ni@]32[Ni@@]481\nC (1b) [Ni][C@]12[Ni]3[Ni]4[Ni@@]52[Ni]1[Ni@]345\nNi (3c) [C][Ni][C]", + "composition": "CMgNi3", + "cif_symmetrized": "data_MgNi3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgNi3C\n_chemical_formula_sum 'Mg1 Ni3 C1'\n_cell_volume 55.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MgNi3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3C\n_chemical_formula_sum 'Mg1 Ni3 C1'\n_cell_volume 55.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mg\nNi 1 2.7\nNi 1 2.7 2 60\nNi 1 2.7 2 60 3 -71\nC 2 1.9 3 45 4 -55", + "mbid": "mb-log-kvrh-04029", + "atom_sequences": "Mg Ni Ni Ni C", + "atom_sequences_plusplus": "Mg Ni Ni Ni C 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.00\nC\n0.50 0.50 0.50", + "slices": "Mg Ni Ni Ni C 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o - o 2 4 o o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "P2_1/c\nIr (4e) [Sb][Ir]1([Sb])([Sb])([Sb])[Sb][Ir][Sb]1\nSb (4e) [Sb][Ir][Sb]([Ir][Sb])[Ir].[Sb]\nSb (4e) [Sb][Ir][Sb]1[Ir][Ir]1[Sb].[Sb]", + "composition": "Ir4Sb8", + "cif_symmetrized": "data_Sb2Ir\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.69\n_cell_length_b 6.64\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Sb2Ir\n_chemical_formula_sum 'Sb8 Ir4'\n_cell_volume 273.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.15 0.13 0.88 1.0\n Sb Sb1 4 0.34 0.64 0.18 1.0\n Ir Ir2 4 0.27 0.0 0.29 1.0\n", + "cif_p1": "data_Sb2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.69\n_cell_length_c 6.79\n_cell_angle_alpha 114.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Ir\n_chemical_formula_sum 'Sb8 Ir4'\n_cell_volume 273.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.13 0.85 0.12 1.0\n Sb Sb1 1 0.63 0.15 0.38 1.0\n Sb Sb2 1 0.87 0.15 0.88 1.0\n Sb Sb3 1 0.37 0.85 0.62 1.0\n Sb Sb4 1 0.64 0.66 0.82 1.0\n Sb Sb5 1 0.14 0.34 0.68 1.0\n Sb Sb6 1 0.36 0.34 0.18 1.0\n Sb Sb7 1 0.86 0.66 0.32 1.0\n Ir Ir8 1 0.5 0.73 0.21 1.0\n Ir Ir9 1 1.0 0.27 0.29 1.0\n Ir Ir10 1 0.5 0.27 0.79 1.0\n Ir Ir11 1 0.0 0.73 0.71 1.0\n", + "zmatrix": "Sb\nSb 1 6.6\nSb 2 3.7 1 137\nSb 1 3.7 2 43 3 0\nSb 4 2.9 2 48 3 11\nSb 2 3.8 5 63 4 -64\nSb 2 2.9 4 48 6 88\nSb 5 3.7 4 69 7 62\nIr 8 2.6 7 44 1 -2\nIr 8 2.6 2 44 5 117\nIr 6 2.6 5 44 3 2\nIr 6 2.6 4 44 7 -117", + "mbid": "mb-log-kvrh-04031", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir 6.64 6.69 6.79 114 90 90", + "crystal_text_llm": "6.6 6.7 6.8\n114 90 90\nSb\n0.13 0.85 0.12\nSb\n0.63 0.15 0.38\nSb\n0.87 0.15 0.88\nSb\n0.37 0.85 0.62\nSb\n0.64 0.66 0.82\nSb\n0.14 0.34 0.68\nSb\n0.36 0.34 0.18\nSb\n0.86 0.66 0.32\nIr\n0.50 0.73 0.21\nIr\n1.00 0.27 0.29\nIr\n0.50 0.27 0.79\nIr\n0.00 0.73 0.71", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir 0 11 o o - 0 7 - o o 0 9 - + o 0 8 o o o 1 8 o - o 1 6 o o o 1 10 o o o 1 9 o o o 2 10 o o o 2 11 + - o 2 5 + o o 2 9 o o + 3 11 o o o 3 8 o o o 3 4 o o o 3 10 o + o 4 10 o o o 4 8 o o + 4 11 + o o 5 9 - o o 5 11 o o o 5 10 o o o 6 9 - o o 6 10 o o - 6 8 o o o 7 8 o o o 7 9 o o o 7 11 + o o " + }, + { + "local_env": "P6_3/mmc\nRe (2a) [Hf]1234[Hf]567[Re]89%102[Hf]2%111[Re]1%12%133[Re]3%1445[Hf]456[Re]6%1578[Re]789%11[Hf]921[Re]%13%144([Re]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Re]678[Re]9%101[Re]1%112[Re]2%123[Re]3%134[Re]456[Re]56%148[Hf]8%1579[Re]79%101[Hf]1%10%112[Re]2%11%123[Hf]3%1345[Re]456%15[Re]6871[Hf]%14924[Re]%10%11356\nRe (6h) [Re]12345[Re]6789[Re]%10%11%122[Re]2%13%141[Re]136%10[Hf]367[Re]7%10%155[Re]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Hf4Re8", + "cif_symmetrized": "data_HfRe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfRe2\n_chemical_formula_sum 'Hf4 Re8'\n_cell_volume 209.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.06 1.0\n Re Re1 6 0.17 0.34 0.75 1.0\n Re Re2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRe2\n_chemical_formula_sum 'Hf4 Re8'\n_cell_volume 209.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.33 0.67 0.06 1.0\n Hf Hf1 1 0.67 0.33 0.56 1.0\n Hf Hf2 1 0.67 0.33 0.94 1.0\n Hf Hf3 1 0.33 0.67 0.44 1.0\n Re Re4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.0 0.0 0.5 1.0\n Re Re6 1 0.83 0.66 0.25 1.0\n Re Re7 1 0.17 0.83 0.75 1.0\n Re Re8 1 0.66 0.83 0.75 1.0\n Re Re9 1 0.34 0.17 0.25 1.0\n Re Re10 1 0.83 0.17 0.25 1.0\n Re Re11 1 0.17 0.34 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.3 1 145\nHf 2 3.2 1 35 3 0\nRe 1 3.1 4 100 2 60\nRe 4 3.1 2 59 5 57\nRe 2 3.1 1 31 4 -127\nRe 4 3.1 6 95 2 -98\nRe 8 2.6 4 65 2 33\nRe 7 2.6 5 30 6 23\nRe 7 2.6 10 60 2 75\nRe 9 2.6 8 60 6 -30", + "mbid": "mb-log-kvrh-04034", + "atom_sequences": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re", + "atom_sequences_plusplus": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re 5.28 5.28 8.65 90 90 120", + "crystal_text_llm": "5.3 5.3 8.6\n90 90 120\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.56\nHf\n0.67 0.33 0.94\nHf\n0.33 0.67 0.44\nRe\n0.00 0.00 0.00\nRe\n0.00 0.00 0.50\nRe\n0.83 0.66 0.25\nRe\n0.17 0.83 0.75\nRe\n0.66 0.83 0.75\nRe\n0.34 0.17 0.25\nRe\n0.83 0.17 0.25\nRe\n0.17 0.34 0.75", + "slices": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re 0 11 o o - 0 2 - o - 0 2 o o - 0 2 o + - 0 10 - o o 0 10 o + o 0 6 - o o 0 6 o o o 0 4 o + o 0 4 o o o 0 4 + + o 0 7 o o - 0 9 o + o 0 9 o o o 0 8 o o - 0 3 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 7 o - o 1 7 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 o - o 1 10 o o o 1 6 o o o 1 2 o o o 2 7 o - o 2 7 + o o 2 9 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 11 o o o 2 11 + o o 2 8 o o o 2 8 o - o 2 10 o o + 2 6 o o + 3 10 - o o 3 10 o + o 3 6 - o o 3 6 o o o 3 11 o o o 3 9 o + o 3 9 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o o 3 8 o o o 4 8 - - - 4 11 o o - 4 10 - o o 4 7 o - - 4 6 - - o 4 9 o o o 5 8 - - o 5 10 - o o 5 11 o o o 5 6 - - o 5 7 o - o 5 9 o o o 6 9 o o o 6 9 + + o 6 10 o + o 6 10 o o o 7 11 o + o 7 11 o o o 7 8 - o o 7 8 o o o 8 11 o o o 8 11 + + o 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pm-3m\nTm (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Tm]6784[Rh]421[Rh]396[Rh]%10574\nC (1b) [Rh][C@]12[Rh]3[Rh@]42[Rh@]21[Rh]3[Rh]42\nRh (3c) [C][Rh][C]", + "composition": "CRh3Tm", + "cif_symmetrized": "data_TmRh3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmRh3C\n_chemical_formula_sum 'Tm1 Rh3 C1'\n_cell_volume 72.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_TmRh3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh3C\n_chemical_formula_sum 'Tm1 Rh3 C1'\n_cell_volume 72.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tm\nRh 1 2.9\nRh 1 2.9 2 60\nRh 1 2.9 2 60 3 71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-04036", + "atom_sequences": "Tm Rh Rh Rh C", + "atom_sequences_plusplus": "Tm Rh Rh Rh C 4.16 4.16 4.16 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTm\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Tm Rh Rh Rh C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "Pbca\nAu (8c) [Sn][Au]1([Sn])([Sn])([Sn])[Sn][Au][Sn]1\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]", + "composition": "Au8Sn16", + "cif_symmetrized": "data_Sn2Au\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 7.03\n_cell_length_b 7.19\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural Sn2Au\n_chemical_formula_sum 'Sn16 Au8'\n_cell_volume 613.24\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.13 0.53 0.17 1.0\n Sn Sn1 8 0.15 0.75 0.41 1.0\n Au Au2 8 0.01 0.61 0.62 1.0\n", + "cif_p1": "data_Sn2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.19\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Au\n_chemical_formula_sum 'Sn16 Au8'\n_cell_volume 613.24\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.63 0.53 0.33 1.0\n Sn Sn1 1 0.13 0.97 0.67 1.0\n Sn Sn2 1 0.37 0.03 0.17 1.0\n Sn Sn3 1 0.87 0.47 0.83 1.0\n Sn Sn4 1 0.37 0.47 0.67 1.0\n Sn Sn5 1 0.87 0.03 0.33 1.0\n Sn Sn6 1 0.63 0.97 0.83 1.0\n Sn Sn7 1 0.13 0.53 0.17 1.0\n Sn Sn8 1 0.85 0.25 0.09 1.0\n Sn Sn9 1 0.35 0.25 0.91 1.0\n Sn Sn10 1 0.15 0.75 0.41 1.0\n Sn Sn11 1 0.65 0.75 0.59 1.0\n Sn Sn12 1 0.15 0.75 0.91 1.0\n Sn Sn13 1 0.65 0.75 0.09 1.0\n Sn Sn14 1 0.85 0.25 0.59 1.0\n Sn Sn15 1 0.35 0.25 0.41 1.0\n Au Au16 1 0.51 0.89 0.38 1.0\n Au Au17 1 0.01 0.61 0.62 1.0\n Au Au18 1 0.49 0.39 0.12 1.0\n Au Au19 1 0.99 0.11 0.88 1.0\n Au Au20 1 0.49 0.11 0.62 1.0\n Au Au21 1 0.99 0.39 0.38 1.0\n Au Au22 1 0.51 0.61 0.88 1.0\n Au Au23 1 0.01 0.89 0.12 1.0\n", + "zmatrix": "Sn\nSn 1 6.4\nSn 1 4.4 2 117\nSn 1 6.3 2 63 3 -108\nSn 4 4.0 2 34 1 -57\nSn 3 4.0 1 56 5 -91\nSn 2 4.0 4 34 5 180\nSn 1 4.0 3 56 5 -89\nSn 6 3.3 1 63 3 71\nSn 5 3.3 4 68 7 -109\nSn 8 3.3 2 2 1 -41\nSn 5 3.0 7 48 1 3\nSn 2 3.3 5 63 10 4\nSn 1 3.3 9 65 8 -65\nSn 4 3.3 6 2 12 90\nSn 1 3.0 3 48 5 -3\nAu 11 2.8 1 46 12 58\nAu 5 2.8 2 45 11 -59\nAu 9 2.8 8 4 3 101\nAu 4 2.8 15 77 10 80\nAu 15 2.8 5 46 16 -58\nAu 1 2.8 6 45 15 59\nAu 13 2.8 4 4 7 -101\nAu 8 2.8 11 77 14 -80", + "mbid": "mb-log-kvrh-04039", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au 7.03 7.19 12.14 90 90 90", + "crystal_text_llm": "7.0 7.2 12.1\n90 90 90\nSn\n0.63 0.53 0.33\nSn\n0.13 0.97 0.67\nSn\n0.37 0.03 0.17\nSn\n0.87 0.47 0.83\nSn\n0.37 0.47 0.67\nSn\n0.87 0.03 0.33\nSn\n0.63 0.97 0.83\nSn\n0.13 0.53 0.17\nSn\n0.85 0.25 0.09\nSn\n0.35 0.25 0.91\nSn\n0.15 0.75 0.41\nSn\n0.65 0.75 0.59\nSn\n0.15 0.75 0.91\nSn\n0.65 0.75 0.09\nSn\n0.85 0.25 0.59\nSn\n0.35 0.25 0.41\nAu\n0.51 0.89 0.38\nAu\n0.01 0.61 0.62\nAu\n0.49 0.39 0.12\nAu\n0.99 0.11 0.88\nAu\n0.49 0.11 0.62\nAu\n0.99 0.39 0.38\nAu\n0.51 0.61 0.88\nAu\n0.01 0.89 0.12", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au 0 18 o o o 0 15 o o o 0 16 o o o 0 21 o o o 0 13 o o o 1 17 o o o 1 14 - + o 1 19 - + o 1 12 o o o 1 20 o + o 2 23 o - o 2 15 o o o 2 13 o - o 2 16 o - o 2 18 o o o 3 14 o o o 3 22 o o o 3 19 o o o 3 17 + o o 3 12 + o o 4 9 o o o 4 17 o o o 4 20 o o o 4 11 o o o 4 22 o o o 5 16 o - o 5 8 o o o 5 23 + - o 5 10 + - o 5 21 o o o 6 22 o o o 6 20 o + o 6 9 o + o 6 11 o o o 6 19 o + o 7 8 - o o 7 21 - o o 7 23 o o o 7 18 o o o 7 10 o o o 8 18 o o o 8 19 o o - 8 23 + - o 9 19 - o o 9 22 o o o 9 18 o o + 10 21 - o o 10 17 o o o 10 16 o o o 11 16 o o o 11 20 o + o 11 17 + o o 12 19 - + o 12 23 o o + 12 22 o o o 13 22 o o - 13 18 o o o 13 23 + o o 14 20 o o o 14 21 o o o 14 17 + o o 15 21 - o o 15 16 o - o 15 20 o o o 16 20 o + o 17 21 - o o 18 22 o o - 19 23 + - + " + }, + { + "local_env": "Pm-3m\nAg (1a) [Sc]12345[Ag]6789[Sc]%10%11%125[Ag@@]52[Sc]2%13%144[Ag@@]41[Sc]1%157%13[Sc]7%1394[Ag@@]3%10[Sc]347[Sc]78([Ag@@]%141[Sc]6%1152[Ag@]%1237)[Ag@@]%15%134\nSc (1b) [Ag]12[Sc@]34[Ag@]56[Sc@]72[Ag@@]28[Sc@@]91[Ag@@]14[Sc]4%1062[Ag@@]23[Sc@]35[Ag@@]7%10[Sc@]58[Ag@@]94[Sc@@]12[Ag]35", + "composition": "AgSc", + "cif_symmetrized": "data_ScAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScAg\n_chemical_formula_sum 'Sc1 Ag1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg\n_chemical_formula_sum 'Sc1 Ag1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nAg 1 3.0", + "mbid": "mb-log-kvrh-04041", + "atom_sequences": "Sc Ag", + "atom_sequences_plusplus": "Sc Ag 3.44 3.44 3.44 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nSc\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", + "slices": "Sc Ag 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nGe (2a) [Ni]1[Ni]2[Ni]3[Ge]42[Ni]1[Ni]4[Ni]3\nSr (2c) [Sr]1[Ni]234[Sr][Ni]561[Ge]1[Ni]7896[Ge]5[Ni]568[Ge]9[Ni]817[Sr][Ni]17([Ge]3[Ni]3941[Ge]2[Ni]3([Ge]79)([Sr]5)[Sr]6)[Sr]8.[Sr]\nNi (4f) [Sr][Ni]123[Sr][Ni]45([Ge]1[Ni]1634[Ge]2[Ni@@]1([Ge]56)[Sr])[Sr]", + "composition": "Ge2Ni4Sr2", + "cif_symmetrized": "data_SrNi2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrNi2Ge\n_chemical_formula_sum 'Sr2 Ni4 Ge2'\n_cell_volume 155.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.25 1.0\n Ni Ni1 4 0.33 0.67 0.53 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrNi2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNi2Ge\n_chemical_formula_sum 'Sr2 Ni4 Ge2'\n_cell_volume 155.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.75 1.0\n Sr Sr7 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.03 1.0\n Ni Ni1 1 0.33 0.67 0.53 1.0\n Ni Ni2 1 0.33 0.67 0.97 1.0\n Ni Ni3 1 0.67 0.33 0.47 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 109\nNi 2 3.0 1 24 3 180\nNi 1 3.3 4 87 2 180\nNi 4 2.5 1 60 2 0\nGe 4 2.4 6 59 2 90\nGe 3 2.4 2 75 7 81", + "mbid": "mb-log-kvrh-04048", + "atom_sequences": "Sr Sr Ni Ni Ni Ni Ge Ge", + "atom_sequences_plusplus": "Sr Sr Ni Ni Ni Ni Ge Ge 4.13 4.13 10.5 90 90 120", + "crystal_text_llm": "4.1 4.1 10.5\n90 90 120\nSr\n0.67 0.33 0.75\nSr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.03\nNi\n0.33 0.67 0.53\nNi\n0.33 0.67 0.97\nNi\n0.67 0.33 0.47\nGe\n0.00 0.00 0.50\nGe\n0.00 0.00 0.00", + "slices": "Sr Sr Ni Ni Ni Ni Ge Ge 0 6 o o o 0 6 + o o 0 6 + + o 0 7 o o + 0 7 + o + 0 7 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 4 o - o 0 4 + o o 0 5 o o o 0 2 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 5 - o o 1 5 o o o 1 5 o + o 1 7 o + o 1 7 o o o 1 7 + + o 1 6 o + o 1 6 o o o 1 6 + + o 1 4 o o - 1 3 o o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 o o - 2 4 o - - 2 4 + o - 3 5 - o o 3 5 o o o 3 5 o + o 3 6 o + o 3 6 o o o 3 6 + + o 4 7 o + + 4 7 o o + 4 7 + + + 5 6 o o o 5 6 + o o 5 6 + + o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Cu]1=[Sb][Cu][Sb]([Cu]=[Sb]1)[Sr][Sb]1[Cu][Sb]=[Cu][Sb]=[Cu]1\nSb (2c) [Sr]1[Cu]234[Sr][Cu]561[Sb]4[Cu]([Sr]2)([Sr]3)([Sr]5)[Sr]6\nCu (2d) [Sr][Sb]([Cu]1([Sr])([Sr])[Sb]2[Sr][Sb]1[Sr]2)[Sr]", + "composition": "Cu2Sb2Sr2", + "cif_symmetrized": "data_SrCuSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrCuSb\n_chemical_formula_sum 'Sr2 Cu2 Sb2'\n_cell_volume 158.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n Sb Sb2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSb\n_chemical_formula_sum 'Sr2 Cu2 Sb2'\n_cell_volume 158.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Cu Cu0 1 0.33 0.67 0.75 1.0\n Cu Cu1 1 0.67 0.33 0.25 1.0\n Sb Sb4 1 0.33 0.67 0.25 1.0\n Sb Sb5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nCu 2 3.4 1 130\nCu 2 3.4 1 50 3 -60\nSb 4 2.6 2 68 1 70\nSb 3 2.6 2 68 4 -69", + "mbid": "mb-log-kvrh-04055", + "atom_sequences": "Sr Sr Cu Cu Sb Sb", + "atom_sequences_plusplus": "Sr Sr Cu Cu Sb Sb 4.54 4.54 8.88 90 90 120", + "crystal_text_llm": "4.5 4.5 8.9\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Sr Sr Cu Cu Sb Sb 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nRh (1a) [Mg][Mg][Rh]12([Mg][Mg])([Mg][Mg]2)[Mg][Mg]1\nMg (2e) [Mg]1[Rh]234[Rh]51([Mg]3)[Mg][Rh]135[Rh]4([Mg]2)([Mg]1)[Mg]3.[Mg].[Mg].[Mg].[Mg]", + "composition": "Mg2Rh", + "cif_symmetrized": "data_Mg2Rh\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 9.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Mg2Rh\n_chemical_formula_sum 'Mg4 Rh2'\n_cell_volume 103.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.36 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 5.49\n_cell_angle_alpha 107.09\n_cell_angle_beta 107.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Rh\n_chemical_formula_sum 'Mg2 Rh1'\n_cell_volume 51.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.64 0.64 0.29 1.0\n Mg Mg1 1 0.36 0.36 0.71 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nRh 1 2.7 2 75", + "mbid": "mb-log-kvrh-04059", + "atom_sequences": "Mg Mg Rh", + "atom_sequences_plusplus": "Mg Mg Rh 3.23 3.23 5.49 107 107 90", + "crystal_text_llm": "3.2 3.2 5.5\n107 107 90\nMg\n0.64 0.64 0.29\nMg\n0.36 0.36 0.71\nRh\n0.00 0.00 0.00", + "slices": "Mg Mg Rh 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ir@@]123[Ir@]45[Ir@]63[Ir]378[Ir@]92[Ir@]21[Ir@@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nIr (3c) [Ir@@]123[Sc@]45[Ir@]63[Ir]378[Ir@@]92[Sc@@]21[Ir@]15[Ir]5%104[Sc]467[Ir]675[Ir]521[Sc]396[Ir]8%10475", + "composition": "Ir3Sc", + "cif_symmetrized": "data_ScIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScIr3\n_chemical_formula_sum 'Sc1 Ir3'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIr3\n_chemical_formula_sum 'Sc1 Ir3'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.0 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Sc\nIr 1 2.8\nIr 1 2.8 2 60\nIr 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-04074", + "atom_sequences": "Sc Ir Ir Ir", + "atom_sequences_plusplus": "Sc Ir Ir Ir 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50", + "slices": "Sc Ir Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pmma\nMo (2e) [Mo]12345[Rh]678[Rh]9%103[Mo]3%114[Rh]4%122[Rh]2%131[Mo]56([Rh@]82[Rh@@]%103%12)[Rh@]12[Mo@]79[Rh@@]%112[Mo@]4%131\nRh (2f) [Mo]1234[Mo]567[Rh]89%101[Rh]1%112[Mo@@]24[Mo@@]47[Rh]768[Mo]694[Mo]%1012[Rh@@]16[Mo@]2%11[Rh@]35[Mo@]712", + "composition": "Mo2Rh2", + "cif_symmetrized": "data_MoRh\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.45\n_cell_length_b 2.76\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural MoRh\n_chemical_formula_sum 'Mo2 Rh2'\n_cell_volume 59.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.25 0.0 0.83 1.0\n Rh Rh1 2 0.25 0.5 0.33 1.0\n", + "cif_p1": "data_MoRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 4.45\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRh\n_chemical_formula_sum 'Mo2 Rh2'\n_cell_volume 59.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.75 0.83 1.0\n Mo Mo1 1 0.0 0.25 0.17 1.0\n Rh Rh2 1 0.5 0.75 0.33 1.0\n Rh Rh3 1 0.5 0.25 0.67 1.0\n", + "zmatrix": "Mo\nMo 1 3.9\nRh 2 2.7 1 46\nRh 1 2.7 3 61 2 56", + "mbid": "mb-log-kvrh-04078", + "atom_sequences": "Mo Mo Rh Rh", + "atom_sequences_plusplus": "Mo Mo Rh Rh 2.76 4.45 4.85 90 90 90", + "crystal_text_llm": "2.8 4.4 4.8\n90 90 90\nMo\n0.00 0.75 0.83\nMo\n0.00 0.25 0.17\nRh\n0.50 0.75 0.33\nRh\n0.50 0.25 0.67", + "slices": "Mo Mo Rh Rh 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 0 + o o 0 1 o o + 0 1 o + + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 1 1 + o o 2 2 + o o 2 3 o o o 2 3 o + o 3 3 + o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Pr]1[Tl]2[Pr][Tl]3[Pr@@]45[Tl]6[Pr@]78[Tl]1[Pr]2[Tl]1[Pr]23([Tl]47)[Tl]8[Pr@@]61[Tl]52\nTl (1b) [Pr]12[Tl]3[Pr]452[Pr]263[Tl]3[Pr]789[Tl]%10[Pr]1[Pr]1%117%10[Tl]2[Pr]273%11[Pr]59([Tl]48)([Tl]62)[Tl]17", + "composition": "PrTl", + "cif_symmetrized": "data_PrTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrTl\n_chemical_formula_sum 'Pr1 Tl1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_PrTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrTl\n_chemical_formula_sum 'Pr1 Tl1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Pr\nTl 1 3.4", + "mbid": "mb-log-kvrh-04079", + "atom_sequences": "Pr Tl", + "atom_sequences_plusplus": "Pr Tl 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Pr Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Pd]2345[Pd@]67[Pd@@]84[Pd]49%10[Pd@@]%113[Pd@]32[Pd]2%1256[Pd@]57[Pd@]67[Pd]%13%14%151[Pd@]16[Pd]64%15([Pd@@]%13([Pd@@]4%14[Pd@]32[Pd]%12574)[Pd@@]9%116)[Pd@@]8%101\nPd (2c) [Sr]1[Pd@]23[Sr][Pd@@]45[Sr][Pd@@]61[Pd@]17[Pd@]83[Pd]391([Pd@]12[Pd@]63[Pd@]491)[Pd@]578\nPd (3g) [Sr]1[Pd]234[Pd]51([Sr]2)[Pd@]12[Pd@]65[Pd]5781[Pd@@]13[Pd@@]45[Pd]3471[Pd]268([Sr]3)[Sr]4", + "composition": "Pd5Sr", + "cif_symmetrized": "data_SrPd5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrPd5\n_chemical_formula_sum 'Sr1 Pd5'\n_cell_volume 115.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPd5\n_chemical_formula_sum 'Sr1 Pd5'\n_cell_volume 115.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.67 0.33 0.0 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.5 1.0\n Pd Pd4 1 0.0 0.5 0.5 1.0\n Pd Pd5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nPd 1 3.2\nPd 2 2.7 1 73\nPd 3 2.7 2 60 1 -80\nPd 4 2.7 1 67 3 -140\nPd 4 2.7 5 60 1 66", + "mbid": "mb-log-kvrh-04081", + "atom_sequences": "Sr Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sr Pd Pd Pd Pd Pd 5.46 5.46 4.46 90 90 120", + "crystal_text_llm": "5.5 5.5 4.5\n90 90 119\nSr\n0.00 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.33 0.67 0.00", + "slices": "Sr Pd Pd Pd Pd Pd 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Aea2\nC (4a) [N]C#N\nN (8b) [C]#N\nSi (8b) [N][Si]([N])([N])[N]\nN (8b) [Si]N([Si])[Si]", + "composition": "C4N16Si8", + "cif_symmetrized": "data_Si2CN4\n_symmetry_space_group_name_H-M Aea2\n_cell_length_a 5.52\n_cell_length_b 14.01\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 41\n_chemical_formula_structural Si2CN4\n_chemical_formula_sum 'Si8 C4 N16'\n_cell_volume 378.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/2, y, z+1/2'\n 8 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 8 0.1 0.2 0.94 1.0\n C C1 4 0.0 0.0 0.98 1.0\n N N2 8 0.03 0.09 0.99 1.0\n N N3 8 0.13 0.23 0.59 1.0\n", + "cif_p1": "data_Si2CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.52\n_cell_length_c 14.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2CN4\n_chemical_formula_sum 'Si8 C4 N16'\n_cell_volume 378.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.94 0.6 0.3 1.0\n Si Si1 1 0.44 0.4 0.2 1.0\n Si Si2 1 0.44 0.9 0.3 1.0\n Si Si3 1 0.94 0.1 0.2 1.0\n Si Si4 1 0.44 0.6 0.8 1.0\n Si Si5 1 0.94 0.4 0.7 1.0\n Si Si6 1 0.94 0.9 0.8 1.0\n Si Si7 1 0.44 0.1 0.7 1.0\n C C8 1 0.98 0.5 0.5 1.0\n C C9 1 0.98 0.0 0.0 1.0\n C C10 1 0.48 0.5 0.0 1.0\n C C11 1 0.48 0.0 0.5 1.0\n N N12 1 0.99 0.53 0.41 1.0\n N N13 1 0.49 0.47 0.09 1.0\n N N14 1 0.09 0.87 0.27 1.0\n N N15 1 0.59 0.13 0.23 1.0\n N N16 1 0.59 0.63 0.27 1.0\n N N17 1 0.09 0.37 0.23 1.0\n N N18 1 0.99 0.03 0.09 1.0\n N N19 1 0.49 0.97 0.41 1.0\n N N20 1 0.49 0.53 0.91 1.0\n N N21 1 0.99 0.47 0.59 1.0\n N N22 1 0.59 0.87 0.77 1.0\n N N23 1 0.09 0.13 0.73 1.0\n N N24 1 0.09 0.63 0.77 1.0\n N N25 1 0.59 0.37 0.73 1.0\n N N26 1 0.49 0.03 0.59 1.0\n N N27 1 0.99 0.97 0.91 1.0\n", + "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 62\nSi 2 3.0 1 62 3 180\nSi 3 7.2 1 82 2 109\nSi 5 3.0 1 46 3 -174\nSi 5 3.0 6 62 1 -95\nSi 6 3.0 5 62 7 -180\nC 1 2.9 6 5 8 -146\nC 4 2.9 2 100 1 -127\nC 2 2.9 10 55 4 158\nC 8 2.9 9 55 6 -158\nN 9 1.2 1 7 3 -169\nN 11 1.2 2 7 4 -58\nN 3 1.7 2 80 14 91\nN 4 1.7 2 31 14 -129\nN 1 1.7 2 31 3 7\nN 2 1.7 16 107 15 -60\nN 10 1.2 4 7 16 -159\nN 3 1.7 17 109 15 121\nN 5 1.7 7 90 6 105\nN 9 1.2 6 7 13 -165\nN 7 1.7 5 31 21 -129\nN 8 1.7 5 80 12 -105\nN 5 1.7 23 107 24 -60\nN 6 1.7 5 31 8 7\nN 12 1.2 8 7 26 84\nN 7 1.7 23 112 21 -54", + "mbid": "mb-log-kvrh-04083", + "atom_sequences": "Si Si Si Si Si Si Si Si C C C C N N N N N N N N N N N N N N N N", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si Si C C C C N N N N N N N N N N N N N N N N 4.89 5.52 14.01 90 90 90", + "crystal_text_llm": "4.9 5.5 14.0\n90 90 90\nSi\n0.94 0.60 0.30\nSi\n0.44 0.40 0.20\nSi\n0.44 0.90 0.30\nSi\n0.94 0.10 0.20\nSi\n0.44 0.60 0.80\nSi\n0.94 0.40 0.70\nSi\n0.94 0.90 0.80\nSi\n0.44 0.10 0.70\nC\n0.98 0.50 0.50\nC\n0.98 0.00 0.00\nC\n0.48 0.50 0.00\nC\n0.48 0.00 0.50\nN\n0.99 0.53 0.41\nN\n0.49 0.47 0.09\nN\n0.09 0.87 0.27\nN\n0.59 0.13 0.23\nN\n0.59 0.63 0.27\nN\n0.09 0.37 0.23\nN\n0.99 0.03 0.09\nN\n0.49 0.97 0.41\nN\n0.49 0.53 0.91\nN\n0.99 0.47 0.59\nN\n0.59 0.87 0.77\nN\n0.09 0.13 0.73\nN\n0.09 0.63 0.77\nN\n0.59 0.37 0.73\nN\n0.49 0.03 0.59\nN\n0.99 0.97 0.91", + "slices": "C C N N N N N N N N Si Si Si Si 0 3 o o o 0 2 o o - 1 9 + - o 1 8 o o + 2 10 o o o 3 11 o o o 4 10 o o o 4 13 o + o 4 12 + o o 5 12 o - o 5 11 o o o 5 13 o o o 6 11 o o o 6 12 o o o 6 10 o o o 7 13 o o o 7 10 o o o 7 11 + o o 8 13 o o o 9 12 o o o " + }, + { + "local_env": "P6_3/mmc\nSi (2a) [Ni]12[Ni]3[Si]4562[Ni]1[Ni]5[Ni]6[Ni]34\nCa (2c) [Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ca]\nNi (4f) [Ca][Ni]123[Ca][Ni]45([Si]1[Ni]1634[Si]2[Ni@@]1([Si]56)[Ca])[Ca]", + "composition": "Ca2Ni4Si2", + "cif_symmetrized": "data_CaSiNi2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaSiNi2\n_chemical_formula_sum 'Ca2 Si2 Ni4'\n_cell_volume 135.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.33 0.67 0.25 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n Ni Ni2 4 0.33 0.67 0.96 1.0\n", + "cif_p1": "data_CaSiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiNi2\n_chemical_formula_sum 'Ca2 Si2 Ni4'\n_cell_volume 135.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.67 0.33 0.75 1.0\n Ca Ca3 1 0.33 0.67 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.46 1.0\n Ni Ni5 1 0.33 0.67 0.54 1.0\n Ni Ni6 1 0.33 0.67 0.96 1.0\n Ni Ni7 1 0.67 0.33 0.04 1.0\n", + "zmatrix": "Ca\nCa 1 5.4\nSi 2 3.4 1 36\nSi 2 3.4 3 94 1 142\nNi 3 2.3 1 57 2 38\nNi 3 2.3 5 63 2 -65\nNi 1 3.1 6 83 3 -118\nNi 4 2.3 2 62 5 -64", + "mbid": "mb-log-kvrh-04084", + "atom_sequences": "Ca Ca Si Si Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ca Ca Si Si Ni Ni Ni Ni 3.98 3.98 9.84 90 90 120", + "crystal_text_llm": "4.0 4.0 9.8\n90 90 119\nCa\n0.67 0.33 0.75\nCa\n0.33 0.67 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.46\nNi\n0.33 0.67 0.54\nNi\n0.33 0.67 0.96\nNi\n0.67 0.33 0.04", + "slices": "Ca Ca Si Si Ni Ni Ni Ni 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 0 5 o o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 6 + o o 0 4 o o o 0 7 o o + 1 7 - o o 1 7 o o o 1 7 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 1 6 o o - 1 5 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 3 6 - - - 3 6 o - - 3 6 o o - 3 7 - o o 3 7 - - o 3 7 o o o 4 5 o o o 4 5 o - o 4 5 + o o 6 7 - o + 6 7 o o + 6 7 o + + " + }, + { + "local_env": "P2_13\nS (4a) [As]S([Pd])([Pd])[Pd]\nAs (4a) [S][As]([Pd])[Pd].[Pd]\nPd (4a) [S][Pd]([As])([As])([As])([S])[S]", + "composition": "As4Pd4S4", + "cif_symmetrized": "data_AsPdS\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural AsPdS\n_chemical_formula_sum 'As4 Pd4 S4'\n_cell_volume 219.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.11 0.89 0.39 1.0\n Pd Pd1 4 0.0 0.5 0.5 1.0\n S S2 4 0.11 0.61 0.89 1.0\n", + "cif_p1": "data_AsPdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdS\n_chemical_formula_sum 'As4 Pd4 S4'\n_cell_volume 219.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As4 1 0.61 0.61 0.61 1.0\n As As5 1 0.89 0.39 0.11 1.0\n As As6 1 0.11 0.89 0.39 1.0\n As As7 1 0.39 0.11 0.89 1.0\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Pd Pd9 1 0.5 0.5 0.0 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 1.0 1.0 1.0 1.0\n S S0 1 0.61 0.89 0.11 1.0\n S S1 1 0.89 0.11 0.61 1.0\n S S2 1 0.11 0.61 0.89 1.0\n S S3 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "As\nAs 1 3.7\nAs 1 3.7 2 103\nAs 1 3.7 2 103 3 107\nPd 3 2.5 1 73 4 -13\nPd 2 2.5 1 73 3 -13\nPd 4 2.5 1 73 2 -13\nPd 1 4.0 2 115 3 -126\nS 6 2.5 3 57 2 -62\nS 7 2.5 2 57 1 -77\nS 5 2.5 4 57 1 -77\nS 1 2.3 5 40 7 37", + "mbid": "mb-log-kvrh-04096", + "atom_sequences": "As As As As Pd Pd Pd Pd S S S S", + "atom_sequences_plusplus": "As As As As Pd Pd Pd Pd S S S S 6.03 6.03 6.03 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nAs\n0.61 0.61 0.61\nAs\n0.89 0.39 0.11\nAs\n0.11 0.89 0.39\nAs\n0.39 0.11 0.89\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50\nPd\n1.00 1.00 1.00\nS\n0.61 0.89 0.11\nS\n0.89 0.11 0.61\nS\n0.11 0.61 0.89\nS\n0.39 0.39 0.39", + "slices": "As As As As Pd Pd Pd Pd S S S S 0 11 o o o 0 5 o o + 0 6 o + o 0 4 + o o 1 5 o o o 1 7 o - - 1 10 + o - 1 4 + o o 2 4 o o o 2 7 - o - 2 9 - + o 2 6 o + o 3 7 - - o 3 6 o o o 3 8 o - + 3 5 o o + 4 9 - o o 4 11 o o o 4 10 o o o 5 11 o o o 5 10 o o - 5 8 o o o 6 11 o o o 6 8 o - o 6 9 o o o 7 8 o o + 7 9 o + o 7 10 + o o " + }, + { + "local_env": "P6_3/mmc\nAl (2a) [Hf]1234[Hf]567[Al]89%102[Hf]2%111[Al]1%12%133[Al]3%1445[Hf]456[Al]6%1578[Al]789%11[Hf]921[Al]%13%144([Al]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Al]6789[Al]%10%11%123[Al]3%1356[Hf]56%149[Al]9%15%162[Al]2%17%184[Hf]4%19%209[Al]9%21%221[Al]75([Hf]18%109[Al]54%21[Al]4%111[Hf]%12%13%17([Al]3%14%162)[Al]%18%2054)[Al]6%15%19%22\nAl (6h) [Al]12345[Al]6789[Al]%10%11%122[Al]2%13%141[Al]136%10[Hf]367[Al]7%10%155[Al]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Al8Hf4", + "cif_symmetrized": "data_HfAl2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfAl2\n_chemical_formula_sum 'Hf4 Al8'\n_cell_volume 208.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.44 1.0\n Al Al1 6 0.17 0.34 0.75 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfAl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAl2\n_chemical_formula_sum 'Hf4 Al8'\n_cell_volume 208.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.44 1.0\n Hf Hf9 1 0.67 0.33 0.94 1.0\n Hf Hf10 1 0.67 0.33 0.56 1.0\n Hf Hf11 1 0.33 0.67 0.06 1.0\n Al Al0 1 0.17 0.34 0.75 1.0\n Al Al1 1 0.83 0.17 0.25 1.0\n Al Al2 1 0.34 0.17 0.25 1.0\n Al Al3 1 0.66 0.83 0.75 1.0\n Al Al4 1 0.0 0.0 0.0 1.0\n Al Al5 1 0.0 0.0 0.5 1.0\n Al Al6 1 0.83 0.66 0.25 1.0\n Al Al7 1 0.17 0.83 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 1 3.2 2 35\nHf 1 3.3 3 110 2 180\nAl 3 3.1 2 58 1 -29\nAl 3 3.1 1 98 4 0\nAl 6 2.6 1 35 4 -60\nAl 5 2.6 2 65 3 -74\nAl 7 2.7 4 64 6 -113\nAl 5 2.7 7 30 3 -128\nAl 6 2.6 7 60 1 -36\nAl 5 2.6 8 60 1 -75", + "mbid": "mb-log-kvrh-04106", + "atom_sequences": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al", + "atom_sequences_plusplus": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al 5.25 5.25 8.73 90 90 120", + "crystal_text_llm": "5.2 5.2 8.7\n90 90 119\nHf\n0.33 0.67 0.44\nHf\n0.67 0.33 0.94\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.06\nAl\n0.17 0.34 0.75\nAl\n0.83 0.17 0.25\nAl\n0.34 0.17 0.25\nAl\n0.66 0.83 0.75\nAl\n0.00 0.00 0.00\nAl\n0.00 0.00 0.50\nAl\n0.83 0.66 0.25\nAl\n0.17 0.83 0.75", + "slices": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al 0 10 - o o 0 10 o o o 0 5 - o o 0 5 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 6 o + o 0 6 o o o 0 9 o + o 0 9 o o o 0 9 + + o 0 11 o o o 0 4 o o o 0 3 o o o 0 7 o o o 1 11 o - o 1 11 + o o 1 8 o o + 1 8 + o + 1 8 + + + 1 6 o o + 1 7 o o o 1 7 o - o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 o - + 1 3 + o + 1 5 o o + 1 2 o o o 1 10 o o + 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 11 o - o 2 11 + o o 2 7 o o o 2 7 o - o 2 4 o o o 2 4 + o o 2 5 o o o 2 10 o o o 3 10 - o o 3 10 o o o 3 5 - o o 3 5 o + o 3 8 o + o 3 8 o o o 3 8 + + o 3 11 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 7 o o - 4 7 - - o 4 7 o o o 4 11 o o o 4 11 o - o 4 9 o o o 4 8 o o + 5 10 o o o 5 10 o - o 5 6 o o o 5 6 + o o 5 8 + o o 5 9 + o o 6 8 o o o 6 9 o o o 6 10 - - o 6 10 o o o 7 11 o o o 7 11 + o o 7 9 + + o 7 8 + + + 8 11 o - - 8 10 - - o 9 10 - - o 9 11 o - o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Al]1[Al]2[Al][Al@]34[Ba][Al@@]56[Al]1[Al][Al]([Al]3)[Al]([Al]6)[Al][Al]4[Al][Al]2[Al]5\nAl (2d) [Al]1[Al]234[Al][Al]567[Al]84[Al]1([Al][Al]8([Ba]2)([Ba]3)[Al]7)([Ba]5)[Ba]6\nAl (2e) [Al][Al]123([Al])[Al][Ba][Al]43([Ba]1)[Ba][Al]2[Ba]4", + "composition": "Al4Ba", + "cif_symmetrized": "data_BaAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaAl4\n_chemical_formula_sum 'Ba2 Al8'\n_cell_volume 237.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.38 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_BaAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.53\n_cell_angle_alpha 110.5\n_cell_angle_beta 110.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl4\n_chemical_formula_sum 'Ba1 Al4'\n_cell_volume 118.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.75 0.25 0.5 1.0\n Al Al1 1 0.25 0.75 0.5 1.0\n Al Al2 1 0.38 0.38 0.76 1.0\n Al Al3 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Ba\nAl 1 3.6\nAl 2 3.2 1 64\nAl 2 2.7 3 54 1 -103\nAl 3 2.7 2 54 1 -77", + "mbid": "mb-log-kvrh-04119", + "atom_sequences": "Ba Al Al Al Al", + "atom_sequences_plusplus": "Ba Al Al Al Al 4.58 4.58 6.53 110 110 90", + "crystal_text_llm": "4.6 4.6 6.5\n110 110 90\nBa\n0.00 0.00 0.00\nAl\n0.75 0.25 0.50\nAl\n0.25 0.75 0.50\nAl\n0.38 0.38 0.76\nAl\n0.62 0.62 0.24", + "slices": "Ba Al Al Al Al 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "I4/mmm\nAl (1a) [Al]123[Re]456[Re]7891[Re]1%10%112[Re]2%1234[Al]3491[Re]19%136[Al]57[Re]5831[Re]13%11[Al]%102[Re]%12491[Al]%1353\nRe (2e) [Al]1[Re@@]23[Al][Re@]45[Re]673[Re]382[Re@@]21[Al]1[Re]9%1068[Re]632[Re]479[Re@]16[Al]5%10", + "composition": "AlRe2", + "cif_symmetrized": "data_AlRe2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 9.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural AlRe2\n_chemical_formula_sum 'Al2 Re4'\n_cell_volume 87.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.0 1.0\n Re Re1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_AlRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.28\n_cell_angle_alpha 106.54\n_cell_angle_beta 106.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRe2\n_chemical_formula_sum 'Al1 Re2'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.33 0.66 1.0\n Re Re2 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Al\nRe 1 3.2\nRe 2 2.6 1 54", + "mbid": "mb-log-kvrh-04124", + "atom_sequences": "Al Re Re", + "atom_sequences_plusplus": "Al Re Re 3.0 3.0 5.28 106 106 90", + "crystal_text_llm": "3.0 3.0 5.3\n106 106 90\nAl\n0.00 0.00 0.00\nRe\n0.33 0.33 0.66\nRe\n0.67 0.67 0.34", + "slices": "Al Re Re 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nCe (1a) [P]1[Fe@]23[Fe@@]41P1[Fe@]54[Fe@]43P2[Ce]231(P54)P1[Fe@]45[Fe@@]61P3[Fe@@]16P2[Fe@]41[P]5\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ce][P]([Ce]1)([Ce]2)[Ce]3", + "composition": "CeFe2P2", + "cif_symmetrized": "data_Ce(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(FeP)2\n_chemical_formula_sum 'Ce2 Fe4 P4'\n_cell_volume 148.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ce(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 5.76\n_cell_angle_alpha 109.36\n_cell_angle_beta 109.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(FeP)2\n_chemical_formula_sum 'Ce1 Fe2 P2'\n_cell_volume 74.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Ce\nFe 1 3.2\nFe 2 2.7 1 65\nP 2 2.2 3 52 1 -79\nP 3 2.2 2 52 4 -180", + "mbid": "mb-log-kvrh-04127", + "atom_sequences": "Ce Fe Fe P P", + "atom_sequences_plusplus": "Ce Fe Fe P P 3.82 3.82 5.76 109 109 90", + "crystal_text_llm": "3.8 3.8 5.8\n109 109 90\nCe\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", + "slices": "Ce Fe Fe P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3/mmc\nHf (2a) [Ga]12[Cu]3[Ga]4[Hf]563[Cu]1[Ga]5[Cu@@]46[Hf@@]12[Cu@]23[Ga]4[Hf]5673[Cu@@]1([Ga]25)[Ga]6[Cu]47\nCu (2c) [Ga]12[Hf]3[Ga]4[Hf@]53[Cu]3674[Hf]1[Hf]3[Ga]5[Hf@@]13[Hf@@]2([Ga]61)[Ga]73\nGa (2d) [Cu]12[Hf@]34[Cu]567[Hf@]82[Cu]29%10[Hf@]%111[Cu]13([Hf@]45[Cu]([Hf@@]2%111)[Hf@@]689)[Ga]7%10", + "composition": "Cu2Ga2Hf2", + "cif_symmetrized": "data_HfGaCu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfGaCu\n_chemical_formula_sum 'Hf2 Ga2 Cu2'\n_cell_volume 97.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n Cu Cu2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_HfGaCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGaCu\n_chemical_formula_sum 'Hf2 Ga2 Cu2'\n_cell_volume 97.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Ga Ga2 1 0.33 0.67 0.75 1.0\n Ga Ga3 1 0.67 0.33 0.25 1.0\n Cu Cu4 1 0.33 0.67 0.25 1.0\n Cu Cu5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 3.2\nGa 1 2.9 2 123\nGa 1 2.9 2 57 3 -60\nCu 4 2.4 1 65 2 73\nCu 3 2.4 1 65 4 -61", + "mbid": "mb-log-kvrh-04129", + "atom_sequences": "Hf Hf Ga Ga Cu Cu", + "atom_sequences_plusplus": "Hf Hf Ga Ga Cu Cu 4.23 4.23 6.31 90 90 120", + "crystal_text_llm": "4.2 4.2 6.3\n90 90 120\nHf\n0.00 0.00 0.50\nHf\n0.00 0.00 0.00\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75", + "slices": "Hf Hf Ga Ga Cu Cu 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P1\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nHf (1a) [O][Hf]([O])([O])([O])([O])[O]", + "composition": "BaHfO3", + "cif_symmetrized": "data_BaHfO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaHfO3\n_chemical_formula_sum 'Ba1 Hf1 O3'\n_cell_volume 74.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfO3\n_chemical_formula_sum 'Ba1 Hf1 O3'\n_cell_volume 74.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.99 1.0 1.0 1.0\n Hf Hf1 1 0.49 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.99 0.5 0.5 1.0\n O O4 1 0.49 0.5 1.0 1.0\n", + "zmatrix": "Ba\nHf 1 3.6\nO 2 2.1 1 126\nO 2 2.1 1 54 3 -60\nO 2 2.1 4 90 1 -45", + "mbid": "mb-log-kvrh-04147", + "atom_sequences": "Ba Hf O O O", + "atom_sequences_plusplus": "Ba Hf O O O 4.2 4.21 4.21 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n89 90 90\nBa\n0.99 1.00 1.00\nHf\n0.49 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.99 0.50 0.50\nO\n0.49 0.50 1.00", + "slices": "Ba Hf O O O 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o + o 0 2 o + + 0 2 + + o 0 2 + + + 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Fddd\nTi (2b) [Ge][Ge][Ti]([Ge][Ge])([Ge][Ge])([Ge][Ge])([Ge])[Ge]\nGe (4f) [Ge]1[Ti@]23[Ge]4[Ti]567[Ti@@]81[Ge]1[Ti]93([Ge]2[Ti@@]79[Ge]58)[Ge@]461", + "composition": "Ge4Ti2", + "cif_symmetrized": "data_TiGe2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.09\n_cell_length_b 8.68\n_cell_length_c 8.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural TiGe2\n_chemical_formula_sum 'Ti8 Ge16'\n_cell_volume 391.5\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.0 0.0 0.5 1.0\n Ge Ge1 16 0.0 0.17 0.0 1.0\n", + "cif_p1": "data_TiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.11\n_cell_angle_alpha 104.59\n_cell_angle_beta 104.59\n_cell_angle_gamma 119.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGe2\n_chemical_formula_sum 'Ti2 Ge4'\n_cell_volume 97.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.62 0.88 0.75 1.0\n Ti Ti1 1 0.38 0.12 0.25 1.0\n Ge Ge2 1 0.96 0.54 0.75 1.0\n Ge Ge3 1 0.29 0.21 0.75 1.0\n Ge Ge4 1 0.04 0.46 0.25 1.0\n Ge Ge5 1 0.71 0.79 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nGe 2 2.7 1 56\nGe 2 2.7 3 67 1 -65\nGe 1 2.7 2 56 4 -98\nGe 1 2.7 5 67 2 65", + "mbid": "mb-log-kvrh-04156", + "atom_sequences": "Ti Ti Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ti Ti Ge Ge Ge Ge 5.03 5.03 5.11 104 104 119", + "crystal_text_llm": "5.0 5.0 5.1\n104 104 119\nTi\n0.62 0.88 0.75\nTi\n0.38 0.12 0.25\nGe\n0.96 0.54 0.75\nGe\n0.29 0.21 0.75\nGe\n0.04 0.46 0.25\nGe\n0.71 0.79 0.25", + "slices": "Ti Ti Ge Ge Ge Ge 0 4 o o o 0 4 + + + 0 2 - o o 0 2 o + o 0 2 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 5 o o o 0 5 o o + 1 2 - - - 1 2 o o o 1 5 - - o 1 5 o o o 1 5 o - o 1 3 o o - 1 3 o o o 1 4 o o o 1 4 o - o 1 4 + o o 2 3 o o o 2 3 + + o 2 3 + o o 2 4 + o o 2 4 + o + 3 5 - - o 3 5 o o + 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nYb (2c) [Al]1[Al][Ni]21([Al][Al]2)[Yb]1234[Al]5[Al]6782[Al]291([Ni]36([Al]2)[Al]8)[Ni]457[Al]9\nNi (2c) [Yb]123[Al]456[Al]783[Yb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Yb]3%10%111\nAl (4f) [Yb]1234[Yb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Yb]68%10[Ni]%1031[Yb]132[Al]45[Yb]271[Al]%116%103[Ni]%12982", + "composition": "Al4Ni2Yb2", + "cif_symmetrized": "data_YbAl2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.1\n_cell_length_b 9.81\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YbAl2Ni\n_chemical_formula_sum 'Yb4 Al8 Ni4'\n_cell_volume 287.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.45 0.75 1.0\n Al Al1 8 0.0 0.16 0.56 1.0\n Ni Ni2 4 0.0 0.28 0.25 1.0\n", + "cif_p1": "data_YbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 5.32\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbAl2Ni\n_chemical_formula_sum 'Yb2 Al4 Ni2'\n_cell_volume 143.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb6 1 0.55 0.11 0.25 1.0\n Yb Yb7 1 0.45 0.89 0.75 1.0\n Al Al0 1 0.16 0.33 0.94 1.0\n Al Al1 1 0.84 0.67 0.06 1.0\n Al Al2 1 0.84 0.67 0.44 1.0\n Al Al3 1 0.16 0.33 0.56 1.0\n Ni Ni4 1 0.28 0.56 0.25 1.0\n Ni Ni5 1 0.72 0.44 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 5.6\nAl 2 3.1 1 71\nAl 1 3.1 2 71 3 -180\nAl 4 2.8 1 64 2 23\nAl 3 2.8 5 37 2 106\nNi 6 2.5 4 27 5 129\nNi 5 2.5 3 27 6 -129", + "mbid": "mb-log-kvrh-04159", + "atom_sequences": "Yb Yb Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Yb Yb Al Al Al Al Ni Ni 4.1 5.32 7.14 90 90 112", + "crystal_text_llm": "4.1 5.3 7.1\n90 90 112\nYb\n0.55 0.11 0.25\nYb\n0.45 0.89 0.75\nAl\n0.16 0.33 0.94\nAl\n0.84 0.67 0.06\nAl\n0.84 0.67 0.44\nAl\n0.16 0.33 0.56\nNi\n0.28 0.56 0.25\nNi\n0.72 0.44 0.75", + "slices": "Yb Yb Al Al Al Al Ni Ni 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 2 o o - 0 2 + o - 0 6 o o o 0 6 o - o 0 6 + o o 0 5 o o o 0 5 + o o 1 5 o o o 1 5 o + o 1 5 + + o 1 4 - o o 1 4 o o o 1 2 o o o 1 2 o + o 1 2 + + o 1 3 - o + 1 3 o o + 1 7 - o o 1 7 o + o 1 7 o o o 2 7 - o o 2 7 o o o 2 3 - o + 2 3 o o + 2 5 o o o 2 6 o o + 3 7 o o - 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 7 o o o 4 5 o o o 4 5 + o o 5 7 - o o 5 7 o o o 5 6 o o o " + }, + { + "local_env": "I4_1/a\nNd (2a) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nPd (4d) [O][Pd]([O])([O])[O]\nO (8f) [Pd]O[Pd].[Nd][Nd]", + "composition": "Nd2O8Pd4", + "cif_symmetrized": "data_Nd(PdO2)2\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 10.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Nd(PdO2)2\n_chemical_formula_sum 'Nd4 Pd8 O16'\n_cell_volume 362.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.0 0.0 1.0\n Pd Pd1 8 0.0 0.25 0.62 1.0\n O O2 16 0.15 0.2 0.8 1.0\n", + "cif_p1": "data_Nd(PdO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.64\n_cell_angle_alpha 116.59\n_cell_angle_beta 116.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(PdO2)2\n_chemical_formula_sum 'Nd2 Pd4 O8'\n_cell_volume 181.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.88 0.62 0.75 1.0\n Nd Nd13 1 0.12 0.38 0.25 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.0 0.5 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 0.5 0.5 0.0 1.0\n O O0 1 0.83 0.63 0.35 1.0\n O O1 1 0.73 0.33 0.85 1.0\n O O2 1 0.13 0.02 0.85 1.0\n O O3 1 0.52 0.23 0.35 1.0\n O O4 1 0.17 0.37 0.65 1.0\n O O5 1 0.27 0.67 0.15 1.0\n O O6 1 0.48 0.77 0.65 1.0\n O O7 1 0.87 0.98 0.15 1.0\n", + "zmatrix": "Nd\nNd 1 3.9\nPd 2 3.6 1 67\nPd 2 3.6 3 97 1 -92\nPd 4 3.0 3 34 1 -56\nPd 3 3.0 2 65 1 -79\nO 6 2.0 1 29 3 -112\nO 5 2.0 1 41 4 -74\nO 4 2.0 5 98 8 -53\nO 5 2.0 3 36 2 -44\nO 4 2.0 2 44 9 17\nO 6 2.0 2 41 7 -99\nO 1 2.4 2 39 12 68\nO 7 3.0 6 72 12 -100", + "mbid": "mb-log-kvrh-04165", + "atom_sequences": "Nd Nd Pd Pd Pd Pd O O O O O O O O", + "atom_sequences_plusplus": "Nd Nd Pd Pd Pd Pd O O O O O O O O 5.94 5.94 6.64 116 116 90", + "crystal_text_llm": "5.9 5.9 6.6\n116 116 90\nNd\n0.88 0.62 0.75\nNd\n0.12 0.38 0.25\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00\nO\n0.83 0.63 0.35\nO\n0.73 0.33 0.85\nO\n0.13 0.02 0.85\nO\n0.52 0.23 0.35\nO\n0.17 0.37 0.65\nO\n0.27 0.67 0.15\nO\n0.48 0.77 0.65\nO\n0.87 0.98 0.15", + "slices": "Nd Nd Pd Pd Pd Pd O O O O O O O O 0 9 o o o 0 7 o o o 0 12 o o o 0 6 o o o 0 13 o o + 0 10 + o o 0 8 + + o 0 11 + o + 1 7 - o - 1 13 - - o 1 6 - o o 1 8 o o - 1 10 o o o 1 9 o o o 1 11 o o o 1 12 o o o 2 8 o o - 2 9 o o o 2 12 o - - 2 13 o - o 3 13 - - o 3 6 - - o 3 10 o o o 3 8 o o o 4 11 o - o 4 9 o o o 4 12 o - o 4 7 o o o 5 10 o o - 5 11 o o o 5 7 o o - 5 6 o o o " + }, + { + "local_env": "P6/mmm\nTh (1a) [Ir]1234[Ir]567[B]83[Ir]39%10[B]%112[Ir]2%121[Th]1%1345[Ir]456[B]67[Ir]789[Ir]896[B]65[Ir]5%134[Ir]421[B]1%12[Ir]23%11[Ir]3%111[B]54[Ir]96%11[Th]%107823.[Th]\nB (2c) [Ir]1[Ir][Ir]1[B]12[Ir]3[Ir]1[Ir]23\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", + "composition": "B2Ir3Th", + "cif_symmetrized": "data_ThB2Ir3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 3.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ThB2Ir3\n_chemical_formula_sum 'Th1 B2 Ir3'\n_cell_volume 84.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ThB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 3.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB2Ir3\n_chemical_formula_sum 'Th1 B2 Ir3'\n_cell_volume 84.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th5 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Th\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 1 70 3 130\nIr 3 2.3 1 70 2 -130\nIr 3 2.3 2 46 4 40", + "mbid": "mb-log-kvrh-04176", + "atom_sequences": "Th B B Ir Ir Ir", + "atom_sequences_plusplus": "Th B B Ir Ir Ir 5.49 5.49 3.25 90 90 120", + "crystal_text_llm": "5.5 5.5 3.2\n90 90 119\nTh\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.50", + "slices": "Th B B Ir Ir Ir 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [B]1[Fe]2345[Fe]6781[Y]19%104[Fe]4%11%12([Y]3)[Fe]3%131([Fe]19([Fe]%104([Y]7)([B]%12)[B]1)([Y][Fe]18([Fe]5([B]2)([B]1)[Y]3)[B]6)[B]%13)[B]%11\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", + "composition": "B2Fe2Y", + "cif_symmetrized": "data_Y(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 9.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(FeB)2\n_chemical_formula_sum 'Y2 Fe4 B4'\n_cell_volume 123.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Y(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 5.36\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(FeB)2\n_chemical_formula_sum 'Y1 Fe2 B2'\n_cell_volume 61.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Y\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -85\nB 3 2.0 2 50 4 180", + "mbid": "mb-log-kvrh-04177", + "atom_sequences": "Y Fe Fe B B", + "atom_sequences_plusplus": "Y Fe Fe B B 3.62 3.62 5.36 109 109 90", + "crystal_text_llm": "3.6 3.6 5.4\n109 109 89\nY\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", + "slices": "Y Fe Fe B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nZr (4c) [Si]1[Si][Zr]234([Si]1)[Si]1[Zr]5[Si]3[Si]4[Si]2[Zr]15\nSi (4c) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345[Si]568[Si]7912[Si]%12%134[Zr]%10%1135", + "composition": "Si4Zr4", + "cif_symmetrized": "data_ZrSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.03\n_cell_length_b 3.81\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.18 0.25 0.12 1.0\n Si Si1 4 0.04 0.25 0.64 1.0\n", + "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.33\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.25 0.12 0.18 1.0\n Zr Zr5 1 0.75 0.88 0.82 1.0\n Zr Zr6 1 0.75 0.62 0.32 1.0\n Zr Zr7 1 0.25 0.38 0.68 1.0\n Si Si0 1 0.25 0.64 0.04 1.0\n Si Si1 1 0.75 0.36 0.96 1.0\n Si Si2 1 0.75 0.14 0.46 1.0\n Si Si3 1 0.25 0.86 0.54 1.0\n", + "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.4 2 29\nZr 3 3.4 2 57 1 0\nSi 3 2.7 1 54 4 -120\nSi 4 2.7 2 54 3 120\nSi 1 2.7 4 47 3 67\nSi 2 2.7 3 47 4 -67", + "mbid": "mb-log-kvrh-04178", + "atom_sequences": "Zr Zr Zr Zr Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Si Si Si Si 3.81 5.33 7.03 90 90 90", + "crystal_text_llm": "3.8 5.3 7.0\n90 90 90\nZr\n0.25 0.12 0.18\nZr\n0.75 0.88 0.82\nZr\n0.75 0.62 0.32\nZr\n0.25 0.38 0.68\nSi\n0.25 0.64 0.04\nSi\n0.75 0.36 0.96\nSi\n0.75 0.14 0.46\nSi\n0.25 0.86 0.54", + "slices": "Zr Zr Zr Zr Si Si Si Si 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o - o 1 7 o o o 1 7 + o o 1 4 o o + 1 4 + o + 1 5 o o o 1 5 o + o 1 6 o + o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o - 2 6 o o o 2 6 o + o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o o + 4 5 - o - 4 5 o o - 6 7 o - o 6 7 + - o " + }, + { + "local_env": "Pm-3m\nCs (1a) [Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Au]\nAu (1b) [Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au].[Cs][Au].[Au].[Au]", + "composition": "AuCs", + "cif_symmetrized": "data_CsAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsAu\n_chemical_formula_sum 'Cs1 Au1'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CsAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAu\n_chemical_formula_sum 'Cs1 Au1'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cs\nAu 1 3.8", + "mbid": "mb-log-kvrh-04181", + "atom_sequences": "Cs Au", + "atom_sequences_plusplus": "Cs Au 4.38 4.38 4.38 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50", + "slices": "Cs Au 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nO (1a) O1[Ac@]23O[Ac]456[Ac@@]72O[Ac@]25[Ac@@]1([Ac]3(O7)(O2)O6)O4\nO (2d) [Ac]O[Ac]1O[Ac]O[Ac]O1\nAc (2d) [O][Ac]([O])([O])([O])([O])[O].[O]", + "composition": "Ac2O3", + "cif_symmetrized": "data_Ac2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ac2O3\n_chemical_formula_sum 'Ac2 O3'\n_cell_volume 92.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ac2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac2O3\n_chemical_formula_sum 'Ac2 O3'\n_cell_volume 92.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac3 1 0.67 0.33 0.75 1.0\n Ac Ac4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ac\nAc 1 4.0\nO 2 2.5 1 37\nO 1 2.5 2 37 3 180\nO 2 2.8 3 76 4 -132", + "mbid": "mb-log-kvrh-04185", + "atom_sequences": "Ac Ac O O O", + "atom_sequences_plusplus": "Ac Ac O O O 4.1 4.1 6.38 90 90 120", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 119\nAc\n0.67 0.33 0.75\nAc\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", + "slices": "Ac Ac O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "P-62m\nRh (1b) [In]12[Ho]34[In]5[Ho]61[In]1[Rh]7825[In]3[Ho]1([In]47)[In]68\nRh (2c) [In]12[Ho@@]34[Ho@@]51[Ho]167[Rh]89%102[Ho]24([Ho@]31[In]7%10)[Ho]568[In]92\nIn (3f) [In]12[Rh]345[In]6[Rh]781[In]3[Ho]134[Rh]492[Ho@@]71[Ho]124[Ho@@]48[Ho]756[Ho]391[Rh@@]247\nHo (3g) [In]1[Rh]2[In][Rh]345[Ho]672([Rh]1[In]3)[Rh]([In]7[Rh]6[In]4)[In]5", + "composition": "Ho3In3Rh3", + "cif_symmetrized": "data_HoInRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoInRh\n_chemical_formula_sum 'Ho3 In3 Rh3'\n_cell_volume 192.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.41 0.5 1.0\n In In1 3 0.0 0.74 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HoInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoInRh\n_chemical_formula_sum 'Ho3 In3 Rh3'\n_cell_volume 192.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.41 0.5 1.0\n Ho Ho7 1 0.59 0.59 0.5 1.0\n Ho Ho8 1 0.41 0.0 0.5 1.0\n In In3 1 0.26 0.26 0.0 1.0\n In In4 1 0.0 0.74 0.0 1.0\n In In5 1 0.74 0.0 0.0 1.0\n Rh Rh0 1 0.33 0.67 0.0 1.0\n Rh Rh1 1 0.0 0.0 0.5 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 4.0\nHo 2 4.0 1 84\nIn 2 3.2 1 54 3 49\nIn 1 3.2 4 98 2 96\nIn 3 3.2 4 98 2 -96\nRh 5 2.8 4 30 2 38\nRh 4 2.8 1 59 3 39\nRh 6 2.8 4 30 2 -38", + "mbid": "mb-log-kvrh-04194", + "atom_sequences": "Ho Ho Ho In In In Rh Rh Rh", + "atom_sequences_plusplus": "Ho Ho Ho In In In Rh Rh Rh 7.52 7.52 3.93 90 90 120", + "crystal_text_llm": "7.5 7.5 3.9\n90 90 119\nHo\n0.00 0.41 0.50\nHo\n0.59 0.59 0.50\nHo\n0.41 0.00 0.50\nIn\n0.26 0.26 0.00\nIn\n0.00 0.74 0.00\nIn\n0.74 0.00 0.00\nRh\n0.33 0.67 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.00", + "slices": "Ho Ho Ho In In In Rh Rh Rh 0 8 - o o 0 8 - o + 0 5 - o o 0 5 - o + 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o o + 0 7 o o o 0 6 o o o 0 6 o o + 1 3 o o o 1 3 o o + 1 5 o + o 1 5 o + + 1 6 o o o 1 6 o o + 1 8 o o o 1 8 o o + 1 4 + o o 1 4 + o + 1 7 + + o 2 4 o - o 2 4 o - + 2 3 o o o 2 3 o o + 2 7 o o o 2 6 o - o 2 6 o - + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 3 7 o o - 3 7 o o o 3 5 - o o 3 6 o o o 3 4 o - o 3 8 o o o 4 8 - o o 4 7 o + - 4 7 o + o 4 5 - + o 4 6 o o o 5 6 o - o 5 8 o o o 5 7 + o - 5 7 + o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Al]1234[Al]567[Cu]893[Al]3%10%114[Cu]4%122[Al]2%131[Al]1%145[Cu]5%156[Al]6%1678[Cu]79%10[Al]89%11[Cu]%103%12[Al]3%114%13[Cu]421[Al]12%145[Cu]5%156[Al]%1678[Al]625[Cu]341[Al]9%10%116.[Ca]\nCu (4f) [Ca]1[Al@]23[Cu]456[Al@@]71[Al]189[Al]%10%113[Cu]3%1261[Al]124[Al]573[Al@@]29[Cu]8%11%12[Al@@]%101[Ca]2\nAl (4i) [Ca]1[Al]234[Al@]56[Al@]72[Cu]283[Cu]39%10[Al]%11%12%131[Al@@]13[Al@]3%11[Cu]%11%14%12[Cu]%1245[Al]29%13%11[Al]([Al]63%14%12)[Al]78%101\nAl (4j) [Ca]1[Al]2[Cu]345[Al]6789[Al@]%101[Cu]126[Cu]27%10[Al]1[Al]3[Cu]159[Al@]48[Ca][Al]21", + "composition": "Al8CaCu4", + "cif_symmetrized": "data_Ca(Al2Cu)4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.86\n_cell_length_b 8.86\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(Al2Cu)4\n_chemical_formula_sum 'Ca2 Al16 Cu8'\n_cell_volume 402.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.22 0.5 1.0\n Al Al2 8 0.0 0.35 0.0 1.0\n Cu Cu3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_Ca(Al2Cu)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.77\n_cell_length_c 6.77\n_cell_angle_alpha 81.77\n_cell_angle_beta 67.78\n_cell_angle_gamma 67.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(Al2Cu)4\n_chemical_formula_sum 'Ca1 Al8 Cu4'\n_cell_volume 201.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.35 0.65 0.65 1.0\n Al Al1 1 0.0 0.35 0.65 1.0\n Al Al2 1 0.0 0.65 0.35 1.0\n Al Al3 1 0.65 0.35 0.35 1.0\n Al Al4 1 0.28 0.22 0.22 1.0\n Al Al5 1 0.5 0.78 0.22 1.0\n Al Al6 1 0.5 0.22 0.78 1.0\n Al Al7 1 0.72 0.78 0.78 1.0\n Cu Cu9 1 0.5 0.0 0.5 1.0\n Cu Cu10 1 0.0 0.5 0.0 1.0\n Cu Cu11 1 0.5 0.5 0.0 1.0\n Cu Cu12 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ca\nAl 1 7.7\nAl 2 3.2 1 32\nAl 3 2.7 2 65 1 -42\nAl 2 2.7 4 65 3 78\nAl 5 2.8 4 56 3 72\nAl 4 2.8 5 56 2 72\nAl 3 2.8 2 56 5 72\nAl 2 2.8 7 101 8 111\nCu 6 2.6 8 32 5 117\nCu 6 2.6 4 60 1 35\nCu 11 2.6 6 60 7 31\nCu 10 2.6 6 60 3 71", + "mbid": "mb-log-kvrh-04196", + "atom_sequences": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu", + "atom_sequences_plusplus": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu 5.12 6.77 6.77 81 67 67", + "crystal_text_llm": "5.1 6.8 6.8\n81 67 67\nCa\n0.00 0.00 0.00\nAl\n0.35 0.65 0.65\nAl\n0.00 0.35 0.65\nAl\n0.00 0.65 0.35\nAl\n0.65 0.35 0.35\nAl\n0.28 0.22 0.22\nAl\n0.50 0.78 0.22\nAl\n0.50 0.22 0.78\nAl\n0.72 0.78 0.78\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.50 0.00\nCu\n0.00 0.00 0.50", + "slices": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu 0 10 o - o 0 10 o o o 0 8 - - - 0 8 o - - 0 3 o - o 0 6 - - o 0 6 o - o 0 11 - o o 0 11 o - o 0 7 - o - 0 7 o o - 0 9 - o o 0 9 o o - 0 5 - o o 0 5 o o o 0 4 - o o 0 1 o - - 0 12 o o - 0 12 o o o 0 2 o o - 1 2 o o o 1 2 + o o 1 10 o o + 1 7 o o o 1 12 o + o 1 3 o o o 1 3 + o o 1 8 - o o 1 8 o o o 1 4 o o o 1 11 o o + 1 9 o + o 1 6 o o o 2 12 o o o 2 7 - o o 2 7 o o o 2 4 - o o 2 4 o o o 2 11 - o + 2 8 - o o 2 9 o o o 2 5 o o o 2 3 o o o 2 10 o o + 3 10 o o o 3 4 - o o 3 4 o o o 3 6 - o o 3 6 o o o 3 9 - + o 3 8 - o o 3 11 o o o 3 5 o o o 3 12 o + o 4 5 o o o 4 5 + o o 4 9 o o o 4 7 o o o 4 11 o o o 4 12 + o o 4 10 + o o 4 6 o o o 5 12 o o o 5 10 o o o 5 9 o o o 5 6 o - o 5 11 o o o 5 7 o o - 6 11 o o o 6 12 o + o 6 10 + o o 6 8 o o - 6 9 o + o 7 9 o o o 7 10 o o + 7 12 + o o 7 8 o - o 7 11 o o + 8 11 o o + 8 9 o + o 8 10 + o + 8 12 + + o 9 12 o o o 9 12 + o o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "P2_13\nIr (4a) [P][Ir]([Sr])([P])[P]\nSr (4a) [Sr]1[Ir]2[Sr]P1[Ir]1[Sr]P([Sr]1)[Ir]1[Sr]P2[Sr]1.[P][Sr][Ir]\nP (4a) [Sr][P]([Ir])([Ir])[Ir]", + "composition": "Ir4P4Sr4", + "cif_symmetrized": "data_SrPIr\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SrPIr\n_chemical_formula_sum 'Sr4 P4 Ir4'\n_cell_volume 260.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.12 0.12 1.0\n P P1 4 0.16 0.34 0.66 1.0\n Ir Ir2 4 0.09 0.59 0.91 1.0\n", + "cif_p1": "data_SrPIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPIr\n_chemical_formula_sum 'Sr4 P4 Ir4'\n_cell_volume 260.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.62 0.38 0.88 1.0\n Sr Sr5 1 0.38 0.88 0.62 1.0\n Sr Sr6 1 0.12 0.12 0.12 1.0\n Sr Sr7 1 0.88 0.62 0.38 1.0\n P P0 1 0.16 0.34 0.66 1.0\n P P1 1 0.66 0.16 0.34 1.0\n P P2 1 0.34 0.66 0.16 1.0\n P P3 1 0.84 0.84 0.84 1.0\n Ir Ir8 1 0.59 0.91 0.09 1.0\n Ir Ir9 1 0.09 0.59 0.91 1.0\n Ir Ir10 1 0.41 0.41 0.41 1.0\n Ir Ir11 1 0.91 0.09 0.59 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nSr 1 6.1 2 71\nSr 1 3.9 2 60 3 79\nP 1 3.3 2 62 3 -34\nP 4 3.3 1 62 3 -34\nP 2 3.3 3 33 4 68\nP 1 3.3 2 53 4 64\nIr 7 2.3 4 58 2 92\nIr 5 2.3 2 58 1 92\nIr 7 2.3 5 31 6 -12\nIr 6 2.3 1 58 4 92", + "mbid": "mb-log-kvrh-04206", + "atom_sequences": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir 6.38 6.38 6.38 90 90 90", + "crystal_text_llm": "6.4 6.4 6.4\n90 90 90\nSr\n0.62 0.38 0.88\nSr\n0.38 0.88 0.62\nSr\n0.12 0.12 0.12\nSr\n0.88 0.62 0.38\nP\n0.16 0.34 0.66\nP\n0.66 0.16 0.34\nP\n0.34 0.66 0.16\nP\n0.84 0.84 0.84\nIr\n0.59 0.91 0.09\nIr\n0.09 0.59 0.91\nIr\n0.41 0.41 0.41\nIr\n0.91 0.09 0.59", + "slices": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir 0 4 o o o 0 4 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 8 o - + 0 8 o o + 0 10 o o o 0 10 o o + 0 6 o o + 0 9 o o o 0 9 + o o 0 11 o o o 0 5 o o o 0 5 o o + 0 7 o - o 0 7 o o o 0 3 o o o 0 3 o o + 1 6 o o o 1 6 o o + 1 3 - o o 1 3 o o o 1 9 o o o 1 4 o o o 1 4 o + o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 o + + 1 11 - + o 1 11 o + o 1 10 o o o 1 10 o + o 1 5 o + o 1 8 o o o 1 8 o o + 2 9 o - - 2 9 o o - 2 11 - o - 2 11 - o o 2 8 - - o 2 8 o - o 2 7 - - - 2 3 - - o 2 3 - o o 2 5 - o o 2 5 o o o 2 6 o - o 2 6 o o o 2 4 o o - 2 4 o o o 2 10 o o o 3 5 o o o 3 5 o + o 3 10 o o o 3 10 + o o 3 8 o o o 3 6 o o o 3 6 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 4 + o o 3 11 o o o 3 11 o + o 4 11 - o o 4 9 o o o 4 10 o o o 5 8 o - o 5 10 o o o 5 11 o o o 6 9 o o - 6 10 o o o 6 8 o o o 7 8 o o + 7 9 + o o 7 11 o + o " + }, + { + "local_env": "P1\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe][Li].[Li].[Li]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2Li4O6", + "cif_symmetrized": "data_Li2FeO3\n_symmetry_space_group_name_H-M C2\n_cell_length_a 5.08\n_cell_length_b 8.77\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Li2FeO3\n_chemical_formula_sum 'Li8 Fe4 O12'\n_cell_volume 214.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.02 0.0 1.0\n Li Li1 2 0.0 0.34 0.0 1.0\n Li Li2 2 0.0 0.51 0.5 1.0\n Li Li3 2 0.0 0.67 0.0 1.0\n Fe Fe4 2 0.0 0.17 0.5 1.0\n Fe Fe5 2 0.0 0.84 0.5 1.0\n O O6 4 0.22 0.01 0.73 1.0\n O O7 4 0.23 0.18 0.28 1.0\n O O8 4 0.24 0.33 0.73 1.0\n", + "cif_p1": "data_Li2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 6.57\n_cell_angle_alpha 50.19\n_cell_angle_beta 58.97\n_cell_angle_gamma 60.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO3\n_chemical_formula_sum 'Li4 Fe2 O6'\n_cell_volume 107.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.98 0.5 0.0 1.0\n Li Li1 1 0.49 0.51 0.5 1.0\n Li Li2 1 0.66 0.17 0.0 1.0\n Li Li3 1 0.33 0.85 1.0 1.0\n Fe Fe4 1 0.83 0.84 0.5 1.0\n Fe Fe5 1 0.16 0.17 0.5 1.0\n O O6 1 0.76 0.99 0.73 1.0\n O O7 1 0.21 0.01 0.27 1.0\n O O8 1 0.43 0.7 0.73 1.0\n O O9 1 0.92 0.67 0.27 1.0\n O O10 1 0.58 0.29 0.28 1.0\n O O11 1 0.05 0.38 0.72 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 2.8 2 92\nLi 2 4.2 1 136 3 -180\nFe 2 2.9 4 44 1 0\nFe 2 2.9 3 45 1 -180\nO 5 1.9 4 45 2 -178\nO 6 2.0 3 49 2 178\nO 5 1.9 4 45 2 2\nO 5 1.9 2 47 1 -3\nO 6 2.0 3 45 1 -7\nO 6 2.0 2 46 11 180", + "mbid": "mb-log-kvrh-04213", + "atom_sequences": "Li Li Li Li Fe Fe O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Fe Fe O O O O O O 5.07 5.07 6.57 50 58 60", + "crystal_text_llm": "5.1 5.1 6.6\n50 58 60\nLi\n0.98 0.50 0.00\nLi\n0.49 0.51 0.50\nLi\n0.66 0.17 0.00\nLi\n0.33 0.85 1.00\nFe\n0.83 0.84 0.50\nFe\n0.16 0.17 0.50\nO\n0.76 0.99 0.73\nO\n0.21 0.01 0.27\nO\n0.43 0.70 0.73\nO\n0.92 0.67 0.27\nO\n0.58 0.29 0.28\nO\n0.05 0.38 0.72", + "slices": "Li Li Li Li Fe Fe O O O O O O 0 10 o o o 0 6 o o - 0 9 o o o 0 11 + o - 0 7 + o o 0 8 + o - 1 11 o o o 1 7 o + o 1 8 o o o 1 10 o o o 1 6 o - o 1 9 o o o 2 7 o o o 2 8 o o - 2 10 o o o 2 6 o - - 2 9 o - o 2 11 + o - 3 9 - o + 3 11 o + o 3 7 o + + 3 8 o o o 3 10 o o + 3 6 o o o 4 8 o o o 4 10 o + o 4 6 o o o 4 9 o o o 4 11 + o o 4 7 + + o 5 6 - - o 5 9 - o o 5 11 o o o 5 7 o o o 5 8 o - o 5 10 o o o " + }, + { + "local_env": "C2/m\nZn (1a) [Zn]12[Zn]3[Fe]4562[Zn]1[Zn@@]15[Zn@]34[Zn]2361[Zn@]14[Zn@]52[Fe]2631[Zn]4[Zn]6[Zn]52\nFe (1c) [Zn]1234[Zn]567[Zn]89%102[Zn]2%111[Zn]1%12%133[Zn]3%1445[Zn]456[Zn]6%1578[Zn]789%11[Zn]921[Zn]%13%144([Fe]%10%12367)[Zn]5%1589\nZn (2i) [Zn]1[Zn@]23[Zn]456[Zn]781[Fe]19%104[Zn]4%1157[Zn]573[Zn@@]32[Zn]269[Zn@@]53[Zn@]37[Zn]%10%112[Zn]814[Zn]3\nZn (2i) [Zn]1[Zn@]23[Zn]4[Zn]5[Zn]671[Zn]1835[Zn]2[Zn@@]8([Zn]6)[Zn]4[Zn]71\nZn (4j) [Zn]1[Zn@@]23[Zn]451[Zn]1673[Zn@]38[Zn@@]92[Zn@@]2%10[Zn]4[Zn@]45[Zn]56%10[Fe]1392[Zn]785[Zn]4\nZn (4j) [Zn]1[Zn][Zn]234[Zn]567[Zn@@]81[Zn@]19[Zn@@]%10%11[Zn]%12%1326[Fe]261%10[Zn@]3([Zn]19%122[Zn@@]58[Zn@]471)[Zn@]%11%136", + "composition": "FeZn13", + "cif_symmetrized": "data_Zn13Fe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.8\n_cell_length_b 7.65\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Zn13Fe\n_chemical_formula_sum 'Zn26 Fe2'\n_cell_volume 411.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.08 0.29 0.31 1.0\n Zn Zn1 8 0.18 0.18 0.8 1.0\n Zn Zn2 4 0.11 0.5 0.94 1.0\n Zn Zn3 4 0.22 0.0 0.38 1.0\n Zn Zn4 2 0.0 0.0 0.0 1.0\n Fe Fe5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zn13Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 70.63\n_cell_angle_beta 81.22\n_cell_angle_gamma 81.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn13Fe\n_chemical_formula_sum 'Zn13 Fe1'\n_cell_volume 205.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.94 0.39 0.39 1.0\n Zn Zn3 1 0.06 0.61 0.61 1.0\n Zn Zn4 1 0.38 0.78 0.78 1.0\n Zn Zn5 1 0.62 0.22 0.22 1.0\n Zn Zn6 1 0.31 0.63 0.21 1.0\n Zn Zn7 1 0.69 0.79 0.37 1.0\n Zn Zn8 1 0.69 0.37 0.79 1.0\n Zn Zn9 1 0.31 0.21 0.63 1.0\n Zn Zn10 1 0.8 0.64 0.0 1.0\n Zn Zn11 1 0.2 1.0 0.36 1.0\n Zn Zn12 1 0.2 0.36 1.0 1.0\n Zn Zn13 1 0.8 0.0 0.64 1.0\n Fe Fe0 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Zn\nZn 1 6.9\nZn 2 4.7 1 68\nZn 3 2.6 2 73 1 -180\nZn 2 2.6 1 6 3 180\nZn 3 2.7 5 36 2 93\nZn 6 2.7 2 50 4 43\nZn 2 2.7 4 36 7 173\nZn 8 2.7 3 50 5 -43\nZn 6 2.6 2 49 7 87\nZn 7 2.6 3 49 6 87\nZn 8 2.6 3 49 9 -87\nZn 9 2.6 2 49 8 -87\nFe 1 2.5 5 33 13 -97", + "mbid": "mb-log-kvrh-04223", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe 5.07 6.62 6.62 70 81 81", + "crystal_text_llm": "5.1 6.6 6.6\n70 81 81\nZn\n0.00 0.00 0.00\nZn\n0.94 0.39 0.39\nZn\n0.06 0.61 0.61\nZn\n0.38 0.78 0.78\nZn\n0.62 0.22 0.22\nZn\n0.31 0.63 0.21\nZn\n0.69 0.79 0.37\nZn\n0.69 0.37 0.79\nZn\n0.31 0.21 0.63\nZn\n0.80 0.64 0.00\nZn\n0.20 1.00 0.36\nZn\n0.20 0.36 1.00\nZn\n0.80 0.00 0.64\nFe\n0.50 0.00 0.00", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe 0 9 - - o 0 6 - - o 0 13 - o o 0 13 o o o 0 12 - o - 0 7 - o - 0 4 - o o 0 3 o - - 0 10 o - o 0 5 o - o 0 8 o o - 0 11 o o - 1 4 o o o 1 12 o o o 1 7 o o o 1 9 o o o 1 6 o o o 1 11 + o - 1 10 + - o 1 8 + o o 1 5 + o o 1 2 + o o 2 7 - o o 2 6 - o o 2 12 - + o 2 9 - o + 2 8 o o o 2 11 o o o 2 10 o o o 2 5 o o o 2 3 o o o 3 5 o o + 3 11 o o o 3 9 - o + 3 9 o o + 3 8 o + o 3 10 o o o 3 12 - + o 3 12 o + o 3 7 o o o 3 6 o o o 3 13 o + + 4 13 o o o 4 8 o o o 4 10 o - o 4 10 + - o 4 11 o o - 4 11 + o - 4 5 o o o 4 12 o o o 4 6 o - o 4 9 o o o 4 7 o o - 5 11 o o - 5 9 - o o 5 9 o o o 5 10 o o o 5 13 o + o 5 6 o o o 6 13 o + o 6 10 o o o 6 10 + o o 6 9 o o o 6 12 o + o 7 8 o o o 7 13 o o + 7 11 o o o 7 11 + o o 7 12 o o o 7 9 o o + 8 10 o - o 8 12 - o o 8 12 o o o 8 11 o o o 8 13 o o + 9 13 o + o 9 11 + o - 9 12 o + - 10 12 - + o 10 13 o + o 10 11 o + - 11 13 o o + 12 13 o o + " + }, + { + "local_env": "P6_3/mmc\nAu (2a) [S][Au][S].[Au].[Au].[Au].[Au].[Au].[Au]\nV (2c) [S][V]([S])([S])([S])([S])[S]\nS (4e) [Au]S12[V]3[V]1[V]23", + "composition": "Au2S4V2", + "cif_symmetrized": "data_VAuS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 15.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VAuS2\n_chemical_formula_sum 'V2 Au2 S4'\n_cell_volume 136.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.33 0.67 0.25 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.0 0.16 1.0\n", + "cif_p1": "data_VAuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 15.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAuS2\n_chemical_formula_sum 'V2 Au2 S4'\n_cell_volume 136.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.25 1.0\n V V5 1 0.67 0.33 0.75 1.0\n Au Au6 1 0.0 0.0 0.0 1.0\n Au Au7 1 0.0 0.0 0.5 1.0\n S S0 1 0.0 0.0 0.34 1.0\n S S1 1 0.0 0.0 0.84 1.0\n S S2 1 0.0 0.0 0.16 1.0\n S S3 1 0.0 0.0 0.66 1.0\n", + "zmatrix": "V\nV 1 7.8\nAu 1 4.2 2 145\nAu 1 4.2 2 22 3 48\nS 1 2.3 4 26 3 0\nS 2 2.3 4 101 5 180\nS 1 2.3 3 26 5 0\nS 2 2.3 4 26 6 0", + "mbid": "mb-log-kvrh-04234", + "atom_sequences": "V V Au Au S S S S", + "atom_sequences_plusplus": "V V Au Au S S S S 3.23 3.23 15.19 90 90 120", + "crystal_text_llm": "3.2 3.2 15.2\n90 90 120\nV\n0.33 0.67 0.25\nV\n0.67 0.33 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.84\nS\n0.00 0.00 0.16\nS\n0.00 0.00 0.66", + "slices": "V V Au Au S S S S 0 6 o + o 0 6 o o o 0 6 + + o 0 4 o + o 0 4 o o o 0 4 + + o 1 7 o o o 1 7 + o o 1 7 + + o 1 5 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 6 o o o 3 4 o o o 3 7 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Mg]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Mg]5)([Mg]6)[Zn]2([Zn@@]%103[Mg]7)([Mg]8)[Mg]9\nMg (4f) [Mg]1[Zn@@]23[Zn@]41[Zn]3[Zn]1[Zn]356[Zn]7([Zn]2[Zn@@]27[Zn@@]7([Zn]4[Zn@@]47[Zn@]16[Mg]4)[Mg]2)([Mg]3)[Mg]5\nZn (6h) [Mg]1[Zn]2345[Mg][Zn]6781[Zn]19%105[Zn]2[Zn]249([Zn]31)[Mg][Zn]8%10([Mg]6)([Mg]7)[Mg]2", + "composition": "Mg4Zn8", + "cif_symmetrized": "data_MgZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MgZn2\n_chemical_formula_sum 'Mg4 Zn8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.06 1.0\n Zn Zn1 6 0.17 0.34 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MgZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2\n_chemical_formula_sum 'Mg4 Zn8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.06 1.0\n Mg Mg1 1 0.67 0.33 0.56 1.0\n Mg Mg2 1 0.67 0.33 0.94 1.0\n Mg Mg3 1 0.33 0.67 0.44 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.17 0.34 0.75 1.0\n Zn Zn7 1 0.83 0.17 0.25 1.0\n Zn Zn8 1 0.34 0.17 0.25 1.0\n Zn Zn9 1 0.66 0.83 0.75 1.0\n Zn Zn10 1 0.17 0.83 0.75 1.0\n Zn Zn11 1 0.83 0.66 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 144\nMg 1 3.2 2 36 3 0\nZn 1 3.1 4 100 2 60\nZn 2 3.1 4 59 5 -57\nZn 6 2.6 4 64 3 34\nZn 2 3.0 5 53 6 148\nZn 8 2.6 5 30 6 -23\nZn 7 2.6 4 65 3 41\nZn 10 2.6 7 60 4 74\nZn 9 2.6 8 60 2 74", + "mbid": "mb-log-kvrh-04246", + "atom_sequences": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn 5.25 5.25 8.45 90 90 120", + "crystal_text_llm": "5.3 5.3 8.4\n90 90 119\nMg\n0.33 0.67 0.06\nMg\n0.67 0.33 0.56\nMg\n0.67 0.33 0.94\nMg\n0.33 0.67 0.44\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.17 0.34 0.75\nZn\n0.83 0.17 0.25\nZn\n0.34 0.17 0.25\nZn\n0.66 0.83 0.75\nZn\n0.17 0.83 0.75\nZn\n0.83 0.66 0.25", + "slices": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn 0 2 - o - 0 2 o o - 0 2 o + - 0 11 - o o 0 11 o o o 0 7 - o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 0 10 o o - 0 8 o + o 0 8 o o o 0 6 o o - 0 9 o o - 0 3 o o o 1 8 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 10 o - o 1 10 + o o 1 11 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 9 o o o 1 9 o - o 1 6 o o o 1 6 + o o 1 7 o o o 1 2 o o o 2 10 o - o 2 10 + o o 2 8 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 9 o o o 2 9 o - o 2 6 o o o 2 6 + o o 2 11 o o + 2 7 o o + 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o + o 3 8 o + o 3 8 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 10 o o o 3 6 o o o 3 9 o o o 4 9 - - - 4 11 - - o 4 7 - o o 4 10 o - - 4 6 o o - 4 8 o o o 5 11 - - o 5 9 - - o 5 7 - o o 5 10 o - o 5 8 o o o 5 6 o o o 6 9 - - o 6 9 o o o 6 10 o o o 6 10 o - o 7 11 o o o 7 11 o - o 7 8 o o o 7 8 + o o 8 11 - - o 8 11 o o o 9 10 o o o 9 10 + o o " + }, + { + "local_env": "Pm-3m\nHo (1a) [Ho]1[Tl]2[Ho][Tl]1[Ho@]13[Tl]4[Ho@]56[Tl]7[Ho]2[Tl]2[Ho]87([Tl]1[Ho@]42[Tl]68)[Tl]35\nTl (1b) [Ho]12[Ho]3[Tl]4[Ho]563[Ho]374[Ho]489%10[Tl]1[Ho]1%11%124[Tl]2[Ho]21([Tl]5[Ho]682([Tl]9%11)[Tl]7%10)[Tl]3%12", + "composition": "HoTl", + "cif_symmetrized": "data_HoTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HoTl\n_chemical_formula_sum 'Ho1 Tl1'\n_cell_volume 54.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HoTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoTl\n_chemical_formula_sum 'Ho1 Tl1'\n_cell_volume 54.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nTl 1 3.3", + "mbid": "mb-log-kvrh-04253", + "atom_sequences": "Ho Tl", + "atom_sequences_plusplus": "Ho Tl 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nHo\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Ho Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nSi (4c) [Si]1[Ir@]23[Ir@]45[Si]6783[Ir@]1([Si]4)[Ir@]17[Ir@@]26[Ir@@]581\nIr (4c) [Si]1[Ir]2[Si]3[Ir]4561[Si]2[Ir]1[Si@@]6([Ir]31)[Ir]([Si]4)[Si]5", + "composition": "Ir4Si4", + "cif_symmetrized": "data_SiIr\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 3.23\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiIr\n_chemical_formula_sum 'Si4 Ir4'\n_cell_volume 115.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.18 0.25 0.44 1.0\n Ir Ir1 4 0.0 0.25 0.79 1.0\n", + "cif_p1": "data_SiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 5.6\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiIr\n_chemical_formula_sum 'Si4 Ir4'\n_cell_volume 115.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Ir Ir4 1 0.25 0.5 0.29 1.0\n Ir Ir5 1 0.75 0.5 0.71 1.0\n Ir Ir6 1 0.25 0.0 0.21 1.0\n Ir Ir7 1 0.75 1.0 0.79 1.0\n", + "zmatrix": "Si\nSi 1 6.2\nSi 2 3.7 1 33\nSi 1 3.7 2 33 3 -180\nIr 2 2.4 3 42 4 -47\nIr 1 2.4 4 42 3 47\nIr 3 2.5 2 45 5 116\nIr 4 2.5 1 45 6 -116", + "mbid": "mb-log-kvrh-04267", + "atom_sequences": "Si Si Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Si Si Si Si Ir Ir Ir Ir 3.23 5.6 6.37 90 90 90", + "crystal_text_llm": "3.2 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nIr\n0.25 0.50 0.29\nIr\n0.75 0.50 0.71\nIr\n0.25 0.00 0.21\nIr\n0.75 1.00 0.79", + "slices": "Si Si Si Si Ir Ir Ir Ir 0 5 - o o 0 5 o o o 0 1 - o + 0 1 o o + 0 7 - o o 0 7 o o o 0 4 o o + 0 6 o + + 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 7 o - - 1 5 o o - 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 6 o o o 2 4 o o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Pr]2[Pr]345[Pr@@]61[Pr@]12[Mg][Pr]271[Pr]186([Pr@@]5([Mg]3)[Pr]7([Mg]4)([Mg]1)[Mg]8)[Mg]2\nPr (1b) [Pr][Mg][Pr][Mg][Pr]12[Mg][Pr][Mg][Pr]([Mg]1)([Mg]2)([Mg][Pr])[Mg][Pr]", + "composition": "MgPr", + "cif_symmetrized": "data_PrMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrMg\n_chemical_formula_sum 'Pr1 Mg1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrMg\n_chemical_formula_sum 'Pr1 Mg1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nMg 1 3.4", + "mbid": "mb-log-kvrh-04270", + "atom_sequences": "Pr Mg", + "atom_sequences_plusplus": "Pr Mg 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Pr Mg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nZr (1a) [Cd@@]123[Cd@]45[Cd]673[Zr]389%10[Cd]%11%122[Cd@@]21[Cd@@]14[Cd]453[Cd@]37[Cd]69%12[Cd@]5%11[Cd]821[Cd]%10435\nCd (3c) [Zr@@]123[Cd@]45[Cd@]61[Zr]178[Cd@]92[Cd]2%103[Zr]3%115[Cd@@]54[Cd]461[Cd]18%10%11[Cd]679[Cd@]23[Zr]5416", + "composition": "Cd3Zr", + "cif_symmetrized": "data_ZrCd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrCd3\n_chemical_formula_sum 'Zr1 Cd3'\n_cell_volume 87.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCd3\n_chemical_formula_sum 'Zr1 Cd3'\n_cell_volume 87.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.0 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Zr\nCd 1 3.1\nCd 1 3.1 2 60\nCd 3 3.1 2 60 1 71", + "mbid": "mb-log-kvrh-04287", + "atom_sequences": "Zr Cd Cd Cd", + "atom_sequences_plusplus": "Zr Cd Cd Cd 4.43 4.43 4.43 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.00 0.00\nCd\n0.50 0.00 0.50\nCd\n0.50 0.50 0.00\nCd\n0.00 0.50 0.50", + "slices": "Zr Cd Cd Cd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "Pm-3m\nCe (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ce]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Ce]567[Pt]89%102[Pt]235[Pt]359[Pt@@]91[Ce]1%114[Pt@]46[Pt]678[Ce]7%1025[Ce]2391[Pt@@]%114[Pt@@]672", + "composition": "CePt3", + "cif_symmetrized": "data_CePt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CePt3\n_chemical_formula_sum 'Ce1 Pt3'\n_cell_volume 72.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CePt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CePt3\n_chemical_formula_sum 'Ce1 Pt3'\n_cell_volume 72.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ce\nPt 1 3.0\nPt 1 3.0 2 60\nPt 1 3.0 2 60 3 71", + "mbid": "mb-log-kvrh-04288", + "atom_sequences": "Ce Pt Pt Pt", + "atom_sequences_plusplus": "Ce Pt Pt Pt 4.17 4.17 4.17 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nCe\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Ce Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P6_3/mmc\nP (2a) [Zr]1[Zr]2[Zr]3P452[Zr]1[Zr]4[Zr]35\nP (2d) [Zr]12[Zr@]34[Zr@@]51P164[Zr@@]42[Zr@@]31[Zr@@]564\nZr (4f) [P][Zr]([P])([P])([P])([P])[P]", + "composition": "P4Zr4", + "cif_symmetrized": "data_ZrP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrP\n_chemical_formula_sum 'Zr4 P4'\n_cell_volume 150.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.38 1.0\n P P1 2 0.0 0.0 0.0 1.0\n P P2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ZrP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrP\n_chemical_formula_sum 'Zr4 P4'\n_cell_volume 150.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.38 1.0\n Zr Zr5 1 0.67 0.33 0.88 1.0\n Zr Zr6 1 0.67 0.33 0.62 1.0\n Zr Zr7 1 0.33 0.67 0.12 1.0\n P P0 1 0.67 0.33 0.25 1.0\n P P1 1 0.33 0.67 0.75 1.0\n P P2 1 0.0 0.0 0.5 1.0\n P P3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 6.7\nZr 2 3.4 1 19\nZr 1 3.4 3 144 2 180\nP 1 2.7 4 52 3 0\nP 2 2.7 3 52 1 0\nP 1 2.6 3 46 5 90\nP 4 2.6 5 92 1 -134", + "mbid": "mb-log-kvrh-04294", + "atom_sequences": "Zr Zr Zr Zr P P P P", + "atom_sequences_plusplus": "Zr Zr Zr Zr P P P P 3.71 3.71 12.63 90 90 120", + "crystal_text_llm": "3.7 3.7 12.6\n90 90 119\nZr\n0.33 0.67 0.38\nZr\n0.67 0.33 0.88\nZr\n0.67 0.33 0.62\nZr\n0.33 0.67 0.12\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75\nP\n0.00 0.00 0.50\nP\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Zr P P P P 0 4 - o o 0 4 o o o 0 4 o + o 0 6 o + o 0 6 o o o 0 6 + + o 1 7 o o + 1 7 + o + 1 7 + + + 1 5 o o o 1 5 o - o 1 5 + o o 2 6 o o o 2 6 + o o 2 6 + + o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o 3 7 o + o 3 7 o o o 3 7 + + o " + }, + { + "local_env": "Pm-3m\nDy (1a) [Dy]1[Tl]2[Dy][Tl]1[Dy@]13[Tl]4[Dy@]56[Tl]7[Dy]2[Tl]2[Dy]87([Tl]1[Dy@]42[Tl]68)[Tl]35\nTl (1b) [Dy]1[Tl]2[Dy]3456[Dy]7892[Dy@]21[Tl]1[Dy]%10%112[Tl]8[Dy]289%10[Tl]5[Dy]5962[Tl]4[Dy]1%115([Tl]37)[Tl]89", + "composition": "DyTl", + "cif_symmetrized": "data_DyTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyTl\n_chemical_formula_sum 'Dy1 Tl1'\n_cell_volume 54.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_DyTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTl\n_chemical_formula_sum 'Dy1 Tl1'\n_cell_volume 54.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Dy\nTl 1 3.3", + "mbid": "mb-log-kvrh-04304", + "atom_sequences": "Dy Tl", + "atom_sequences_plusplus": "Dy Tl 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nDy\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Dy Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nEu (1a) [Hg]12[Eu@]34[Hg]5[Eu@]67[Hg@]84[Eu@@]41[Hg@]16[Eu]69%108[Hg@]83[Eu@]32[Hg@]46[Eu@@]21[Hg@]93[Eu@]58[Hg@@]7%102\nHg (1b) [Hg]123[Eu]4567[Eu]89%103[Hg]35[Eu]5%11%126[Hg]64[Eu]4%131[Eu]1%14%152[Hg]2785[Eu]576%13[Hg]41[Eu]1%1525[Hg]9%14[Eu]%103%11[Hg]%1271", + "composition": "EuHg", + "cif_symmetrized": "data_EuHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuHg\n_chemical_formula_sum 'Eu1 Hg1'\n_cell_volume 59.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_EuHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHg\n_chemical_formula_sum 'Eu1 Hg1'\n_cell_volume 59.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Eu\nHg 1 3.4", + "mbid": "mb-log-kvrh-04306", + "atom_sequences": "Eu Hg", + "atom_sequences_plusplus": "Eu Hg 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nEu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", + "slices": "Eu Hg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[As][Ba][As]1.[Ba]1[As][Ba][As]1.[As][Ba][As].[As].[As]\nMn (2d) [As]12[Mn]3[Mn]456782[Mn]1[As]5[Mn]7[As]6[Mn]8[As]34\nAs (2e) [Mn]1[Mn]2[Mn]3[Mn]1[As]23", + "composition": "As2BaMn2", + "cif_symmetrized": "data_Ba(MnAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 13.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(MnAs)2\n_chemical_formula_sum 'Ba2 Mn4 As4'\n_cell_volume 207.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ba(MnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.31\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnAs)2\n_chemical_formula_sum 'Ba1 Mn2 As2'\n_cell_volume 103.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.25 0.75 0.5 1.0\n Mn Mn1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.29 1.0\n As As3 1 0.36 0.36 0.71 1.0\n", + "zmatrix": "Ba\nMn 1 3.9\nMn 2 2.8 1 69\nAs 2 2.4 3 55 1 -66\nAs 3 2.4 2 55 4 -180", + "mbid": "mb-log-kvrh-04316", + "atom_sequences": "Ba Mn Mn As As", + "atom_sequences_plusplus": "Ba Mn Mn As As 3.91 3.91 7.31 105 105 90", + "crystal_text_llm": "3.9 3.9 7.3\n105 105 89\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nAs\n0.64 0.64 0.29\nAs\n0.36 0.36 0.71", + "slices": "Ba Mn Mn As As 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nHg (1b) [F].[F].[F].[F].[F].[F].[Hg]\nF (6f) F[Rh].[Hg]", + "composition": "F6HgRh", + "cif_symmetrized": "data_HgRhF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 14.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural HgRhF6\n_chemical_formula_sum 'Hg3 Rh3 F18'\n_cell_volume 360.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 3 -0.0 0.0 0.5 1.0\n Rh Rh1 3 0.0 0.0 0.0 1.0\n F F2 18 0.02 0.31 0.92 1.0\n", + "cif_p1": "data_HgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 54.07\n_cell_angle_beta 54.07\n_cell_angle_gamma 54.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhF6\n_chemical_formula_sum 'Hg1 Rh1 F6'\n_cell_volume 120.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg7 1 0.5 0.5 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.06 0.79 1.0\n F F1 1 0.06 0.79 0.38 1.0\n F F2 1 0.21 0.62 0.94 1.0\n F F3 1 0.94 0.21 0.62 1.0\n F F4 1 0.62 0.94 0.21 1.0\n F F5 1 0.79 0.38 0.06 1.0\n", + "zmatrix": "Hg\nRh 1 7.4\nF 1 2.3 2 55\nF 1 2.3 3 91 2 45\nF 1 2.3 3 89 4 89\nF 1 2.3 3 89 5 91\nF 1 2.3 4 89 5 -91\nF 1 2.3 7 89 6 -89", + "mbid": "mb-log-kvrh-04325", + "atom_sequences": "Hg Rh F F F F F F", + "atom_sequences_plusplus": "Hg Rh F F F F F F 5.82 5.82 5.82 54 54 54", + "crystal_text_llm": "5.8 5.8 5.8\n54 54 54\nHg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.38 0.06 0.79\nF\n0.06 0.79 0.38\nF\n0.21 0.62 0.94\nF\n0.94 0.21 0.62\nF\n0.62 0.94 0.21\nF\n0.79 0.38 0.06", + "slices": "Hg Rh F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 3 o - o 1 7 - o o 1 4 o - - 1 5 - o - 1 2 o o - " + }, + { + "local_env": "Ibam\nPt (2a) [Pt]1[Sb]2[Pt]345[Pt]6782[Pt]1([Pt][Sb]58)([Sb]6[Pt]4)[Sb]7[Pt]3\nSb (4j) [Pt]1[Sb][Pt][Pt@]23[Pt@]4([Pt][Sb]1)[Sb]2[Pt][Pt]34\nPt (4j) [Sb][Pt]1234[Pt][Sb]5[Pt@@]64[Sb]3[Pt][Sb]1[Pt][Sb]2[Pt]56", + "composition": "Pt6Sb4", + "cif_symmetrized": "data_Sb2Pt3\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.59\n_cell_length_b 11.1\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Sb2Pt3\n_chemical_formula_sum 'Sb8 Pt12'\n_cell_volume 395.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 8 0.24 0.16 0.5 1.0\n Pt Pt1 8 0.13 0.61 0.0 1.0\n Pt Pt2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sb2Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 6.59\n_cell_length_c 7.0\n_cell_angle_alpha 118.08\n_cell_angle_beta 112.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Pt3\n_chemical_formula_sum 'Sb4 Pt6'\n_cell_volume 197.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.34 0.6 0.69 1.0\n Sb Sb1 1 0.66 0.4 0.31 1.0\n Sb Sb2 1 0.16 0.92 0.31 1.0\n Sb Sb3 1 0.84 0.08 0.69 1.0\n Pt Pt4 1 0.89 0.52 0.78 1.0\n Pt Pt5 1 0.11 0.48 0.22 1.0\n Pt Pt6 1 0.39 0.26 0.78 1.0\n Pt Pt7 1 0.61 0.74 0.22 1.0\n Pt Pt8 1 0.75 0.0 0.0 1.0\n Pt Pt9 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Sb\nSb 1 3.4\nSb 1 3.9 2 73\nSb 2 3.9 1 73 3 180\nPt 4 2.6 2 44 1 -56\nPt 3 2.6 1 44 2 56\nPt 1 2.6 4 40 5 -144\nPt 2 2.6 3 40 6 144\nPt 2 2.7 4 81 8 150\nPt 2 2.7 9 60 6 24", + "mbid": "mb-log-kvrh-04336", + "atom_sequences": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt 5.41 6.59 7.0 118 112 90", + "crystal_text_llm": "5.4 6.6 7.0\n118 112 89\nSb\n0.34 0.60 0.69\nSb\n0.66 0.40 0.31\nSb\n0.16 0.92 0.31\nSb\n0.84 0.08 0.69\nPt\n0.89 0.52 0.78\nPt\n0.11 0.48 0.22\nPt\n0.39 0.26 0.78\nPt\n0.61 0.74 0.22\nPt\n0.75 0.00 0.00\nPt\n0.25 0.00 0.00", + "slices": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt 0 5 o o o 0 4 - o o 0 4 o o o 0 9 o + + 0 6 o o o 0 8 o + + 0 7 o o + 1 9 o o o 1 6 o o - 1 7 o o o 1 5 o o o 1 5 + o o 1 8 o o o 1 4 o o o 2 4 - o - 2 7 - o o 2 7 o o o 2 8 - + o 2 5 o o o 2 9 o + o 2 6 o + o 3 7 o - o 3 8 o o + 3 4 o o o 3 6 o o o 3 6 + o o 3 9 + o + 3 5 + o + 4 6 o o o 4 6 + o o 4 8 o + + 4 5 + o + 4 9 + + + 5 8 - o o 5 7 - o o 5 7 o o o 5 9 o o o 6 9 o o + 6 8 o o + 6 7 o o + 7 9 o + o 7 8 o + o 8 9 o o o 8 9 + o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Ag]2345[Ag@]67[Ag@]84[Ag]49%10[Ag@]%113[Ag@]32[Ag]2%1256[Ag@@]57[Ag@@]67[Ag]%13%14%151[Ag@@]16[Ag]64%15([Ag@@]%13([Ag@@]4%14[Ag@@]32[Ag]%12574)[Ag@@]9%116)[Ag@]8%101\nAg (2c) [Sr]1[Ag@]23[Sr][Ag@@]45[Sr][Ag@@]61[Ag@@]17[Ag@@]83[Ag]391([Ag@@]12[Ag@@]63[Ag@@]491)[Ag@@]578\nAg (3g) [Sr]1[Ag]2345[Ag]671([Sr]2)[Ag]1285[Ag]54[Ag]3[Ag]3425[Ag]28([Ag]6[Ag]712)([Sr]3)[Sr]4", + "composition": "Ag5Sr", + "cif_symmetrized": "data_SrAg5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrAg5\n_chemical_formula_sum 'Sr1 Ag5'\n_cell_volume 135.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 3 0.0 0.5 0.5 1.0\n Ag Ag2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrAg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg5\n_chemical_formula_sum 'Sr1 Ag5'\n_cell_volume 135.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nAg 1 3.3\nAg 2 2.9 1 73\nAg 2 2.9 3 60 1 80\nAg 4 2.9 1 67 2 152\nAg 4 2.9 5 60 1 66", + "mbid": "mb-log-kvrh-04340", + "atom_sequences": "Sr Ag Ag Ag Ag Ag", + "atom_sequences_plusplus": "Sr Ag Ag Ag Ag Ag 5.77 5.77 4.69 90 90 120", + "crystal_text_llm": "5.8 5.8 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAg\n0.67 0.33 0.00\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nAg\n0.33 0.67 0.00", + "slices": "Sr Ag Ag Ag Ag Ag 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Pnma\nS (4c) S1[Th@]23S[Th@]45[S]673[Th]31(S[Th@@]7(S5)S[Th@@]6(S2)S3)S4\nS (4c) S1[Th]234S[Th]561S14[Th]4(S2)(S6)S[Th]1(S3)(S5)S4\nTh (4c) [S][Th]([S])([S])([S])([S])[S].[S].[S].[S]", + "composition": "S8Th4", + "cif_symmetrized": "data_ThS2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.28\n_cell_length_b 4.3\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ThS2\n_chemical_formula_sum 'Th4 S8'\n_cell_volume 270.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.25 0.75 0.38 1.0\n S S1 4 0.03 0.75 0.66 1.0\n S S2 4 0.14 0.75 0.07 1.0\n", + "cif_p1": "data_ThS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 7.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThS2\n_chemical_formula_sum 'Th4 S8'\n_cell_volume 270.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.75 0.75 0.88 1.0\n Th Th9 1 0.25 0.25 0.12 1.0\n Th Th10 1 0.75 0.25 0.62 1.0\n Th Th11 1 0.25 0.75 0.38 1.0\n S S0 1 0.75 0.14 0.93 1.0\n S S1 1 0.25 0.86 0.07 1.0\n S S2 1 0.75 0.64 0.57 1.0\n S S3 1 0.25 0.36 0.43 1.0\n S S4 1 0.75 0.03 0.34 1.0\n S S5 1 0.25 0.97 0.66 1.0\n S S6 1 0.75 0.53 0.16 1.0\n S S7 1 0.25 0.47 0.84 1.0\n", + "zmatrix": "Th\nTh 1 7.9\nTh 1 4.3 2 33\nTh 2 4.3 3 61 1 0\nS 3 2.8 1 74 4 -150\nS 4 2.8 2 74 3 150\nS 4 2.8 1 31 3 -40\nS 3 2.8 2 31 4 40\nS 3 2.9 2 42 8 158\nS 4 2.9 1 42 7 -158\nS 2 3.0 4 50 6 71\nS 1 3.0 3 50 5 -71", + "mbid": "mb-log-kvrh-04341", + "atom_sequences": "Th Th Th Th S S S S S S S S", + "atom_sequences_plusplus": "Th Th Th Th S S S S S S S S 4.3 7.28 8.65 90 90 90", + "crystal_text_llm": "4.3 7.3 8.7\n90 90 90\nTh\n0.75 0.75 0.88\nTh\n0.25 0.25 0.12\nTh\n0.75 0.25 0.62\nTh\n0.25 0.75 0.38\nS\n0.75 0.14 0.93\nS\n0.25 0.86 0.07\nS\n0.75 0.64 0.57\nS\n0.25 0.36 0.43\nS\n0.75 0.03 0.34\nS\n0.25 0.97 0.66\nS\n0.75 0.53 0.16\nS\n0.25 0.47 0.84", + "slices": "Th Th Th Th S S S S S S S S 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 5 o o + 0 5 + o + 0 6 o o o 0 10 o o + 0 4 o + o 1 4 - o - 1 4 o o - 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 5 o - o 1 11 o o - 1 7 o o o 2 9 o - o 2 9 + - o 2 7 o o o 2 7 + o o 2 11 o o o 2 11 + o o 2 8 o o o 2 4 o o o 2 6 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 8 - + o 3 8 o + o 3 7 o o o 3 5 o o o 3 9 o o o 4 9 o - o 4 9 + - o 4 5 o - + 4 5 + - + 4 11 o o o 4 11 + o o 4 10 o o + 4 8 o o + 5 10 - o o 5 10 o o o 5 8 - + o 5 8 o + o 5 11 o o - 5 9 o o - 6 7 o o o 6 7 + o o 6 11 o o o 6 11 + o o 6 9 o o o 6 9 + o o 6 8 o + o 6 10 o o o 7 8 - o o 7 8 o o o 7 10 - o o 7 10 o o o 7 9 o - o 7 11 o o o 8 9 o - o 8 9 + - o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2.[Na][Na].[Na][Na]\nAs (2c) [Na][As]1[Cu][Cu]1.[Na][Na].[Na][Na].[Na][Na].[Na]\nNa (4g) [Na][As]1[Cu][Cu]1.[Na][As]([Cu]=[Cu][As]([Na])[Na])[Na].[Na][As]", + "composition": "As2Cu2Na4", + "cif_symmetrized": "data_Na2CuAs\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.88\n_cell_length_b 7.18\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Na2CuAs\n_chemical_formula_sum 'Na8 Cu4 As4'\n_cell_volume 339.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.18 0.15 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n As As2 4 0.0 0.23 0.25 1.0\n", + "cif_p1": "data_Na2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 102.09\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuAs\n_chemical_formula_sum 'Na4 Cu2 As2'\n_cell_volume 169.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.03 0.68 1.0\n Na Na1 1 0.75 0.97 0.32 1.0\n Na Na2 1 0.75 0.32 0.97 1.0\n Na Na3 1 0.25 0.68 0.03 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.23 0.23 1.0\n As As7 1 0.75 0.77 0.77 1.0\n", + "zmatrix": "Na\nNa 1 6.7\nNa 1 3.4 2 60\nNa 2 3.4 1 60 3 180\nCu 1 3.3 2 0 3 -15\nCu 5 2.7 4 67 1 -42\nAs 6 2.4 5 56 1 -70\nAs 5 2.4 2 61 3 20", + "mbid": "mb-log-kvrh-04342", + "atom_sequences": "Na Na Na Na Cu Cu As As", + "atom_sequences_plusplus": "Na Na Na Na Cu Cu As As 5.32 5.71 5.71 102 90 90", + "crystal_text_llm": "5.3 5.7 5.7\n102 90 90\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nNa\n0.75 0.32 0.97\nNa\n0.25 0.68 0.03\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.23 0.23\nAs\n0.75 0.77 0.77", + "slices": "Na Na Na Na Cu Cu As As 0 5 o - o 0 5 o o o 0 1 - - o 0 1 o - o 0 7 - - o 0 7 o - o 0 2 - o o 0 2 o o o 0 4 o - o 0 4 o o o 0 3 o - + 0 6 o o o 0 6 o o + 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 6 o + o 1 6 + + o 1 7 o o - 1 7 o o o 1 5 + o o 1 5 + + o 1 2 o + - 2 6 o o + 2 6 + o + 2 3 o o + 2 3 + o + 2 4 o o o 2 4 o o + 2 7 o - o 2 7 o o o 2 5 + o o 2 5 + o + 3 5 o o - 3 5 o o o 3 7 - o - 3 7 o o - 3 4 o o - 3 4 o o o 3 6 o o o 3 6 o + o 4 6 o o o 4 5 o o o 4 5 + o o 4 7 o o o 5 7 - o o 5 6 o o o " + }, + { + "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2\nAs (2c) [As]1[Cu][Cu]1\nK (4g) [K][As]1[Cu][Cu]1.[K][As]([K])[K].[K][As][Cu][Cu]([As][K])[K].[K]", + "composition": "As2Cu2K4", + "cif_symmetrized": "data_K2CuAs\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.11\n_cell_length_b 7.61\n_cell_length_c 5.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2CuAs\n_chemical_formula_sum 'K8 Cu4 As4'\n_cell_volume 456.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.15 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n As As2 4 0.0 0.26 0.25 1.0\n", + "cif_p1": "data_K2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 6.33\n_cell_length_c 6.33\n_cell_angle_alpha 106.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuAs\n_chemical_formula_sum 'K4 Cu2 As2'\n_cell_volume 228.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.02 0.68 1.0\n K K1 1 0.75 0.98 0.32 1.0\n K K2 1 0.75 0.32 0.98 1.0\n K K3 1 0.25 0.68 0.02 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.26 0.26 1.0\n As As7 1 0.75 0.74 0.74 1.0\n", + "zmatrix": "K\nK 1 7.7\nK 1 3.7 2 61\nK 2 3.7 1 61 3 180\nCu 3 3.8 4 0 1 161\nCu 5 3.0 4 67 1 -41\nAs 5 2.4 6 51 1 71\nAs 5 2.4 2 62 3 16", + "mbid": "mb-log-kvrh-04343", + "atom_sequences": "K K K K Cu Cu As As", + "atom_sequences_plusplus": "K K K K Cu Cu As As 5.93 6.33 6.33 106 90 90", + "crystal_text_llm": "5.9 6.3 6.3\n106 90 90\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nK\n0.75 0.32 0.98\nK\n0.25 0.68 0.02\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.26 0.26\nAs\n0.75 0.74 0.74", + "slices": "K K K K Cu Cu As As 0 5 o - o 0 5 o o o 0 1 - - o 0 1 o - o 0 7 - - o 0 7 o - o 0 2 - o o 0 2 o o o 0 4 o - o 0 4 o o o 0 3 o - o 0 3 o - + 0 3 o o + 0 6 o o o 0 6 o o + 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 6 o + o 1 6 + + o 1 7 o o - 1 7 o o o 1 2 o o - 1 2 o + - 1 2 o + o 1 5 + o o 1 5 + + o 2 6 o o + 2 6 + o + 2 3 o o + 2 3 + o + 2 4 o o o 2 4 o o + 2 7 o - o 2 7 o o o 2 5 + o o 2 5 + o + 3 5 o o - 3 5 o o o 3 7 - o - 3 7 o o - 3 4 o o - 3 4 o o o 3 6 o o o 3 6 o + o 4 6 o o o 4 7 o o o 5 7 - o o 5 6 o o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Cu]234[Cu@]56[Cu]783[Cu]396[Cu@@]65[Cu]5%101[Cu]1%11%126[Cu]6%13%145[Cu@@]5%10[Cu@]%102[Cu]2%154([Cu]465%10[Cu]56%15[Cu@@]82[Cu@@]73[Cu@]9%12[Cu]%11%13([Cu@@]%1445)[Sr]6)[Sr]1\nCu (2c) [Sr]1[Cu@]23[Sr][Cu@@]45[Sr][Cu@@]61[Cu@@]17[Cu@@]83[Cu]391([Cu@@]12[Cu@@]63[Cu@@]491)[Cu@@]578\nCu (3g) [Sr]1[Cu]2345[Cu]671([Sr]2)[Cu]1285[Cu]54[Cu]3[Cu]3425[Cu]28([Cu]6[Cu]712)([Sr]3)[Sr]4", + "composition": "Cu5Sr", + "cif_symmetrized": "data_SrCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrCu5\n_chemical_formula_sum 'Sr1 Cu5'\n_cell_volume 96.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu5\n_chemical_formula_sum 'Sr1 Cu5'\n_cell_volume 96.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.33 0.67 0.0 1.0\n Cu Cu2 1 0.67 0.33 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nCu 1 3.3\nCu 2 2.5 1 61\nCu 3 3.0 1 60 2 123\nCu 4 2.5 1 72 3 123\nCu 3 2.5 4 53 2 33", + "mbid": "mb-log-kvrh-04344", + "atom_sequences": "Sr Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Sr Cu Cu Cu Cu Cu 5.28 5.28 4.0 90 90 120", + "crystal_text_llm": "5.3 5.3 4.0\n90 90 119\nSr\n0.00 0.00 0.00\nCu\n0.00 0.50 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.50", + "slices": "Sr Cu Cu Cu Cu Cu 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P6_3/mmc\nSc (2a) [S][Sc]([S])([S])([S])([S])[S]\nTl (2c) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nS (4f) [Sc][S]([Sc])[Sc].[Tl].[Tl].[Tl]", + "composition": "S4Sc2Tl2", + "cif_symmetrized": "data_ScTlS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 15.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScTlS2\n_chemical_formula_sum 'Sc2 Tl2 S4'\n_cell_volume 188.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Tl Tl1 2 0.33 0.67 0.25 1.0\n S S2 4 0.33 0.67 0.91 1.0\n", + "cif_p1": "data_ScTlS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 15.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlS2\n_chemical_formula_sum 'Sc2 Tl2 S4'\n_cell_volume 188.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.0 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.0 0.0 1.0\n Tl Tl6 1 0.67 0.33 0.75 1.0\n Tl Tl7 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.91 1.0\n S S1 1 0.67 0.33 0.41 1.0\n S S2 1 0.33 0.67 0.59 1.0\n S S3 1 0.67 0.33 0.09 1.0\n", + "zmatrix": "Sc\nSc 1 7.5\nTl 1 4.3 2 150\nTl 1 4.3 2 30 3 60\nS 3 3.2 1 117 4 104\nS 1 2.6 4 47 3 -49\nS 1 2.6 3 47 6 -83\nS 2 2.6 4 47 6 -55", + "mbid": "mb-log-kvrh-04346", + "atom_sequences": "Sc Sc Tl Tl S S S S", + "atom_sequences_plusplus": "Sc Sc Tl Tl S S S S 3.8 3.8 15.02 90 90 120", + "crystal_text_llm": "3.8 3.8 15.0\n90 90 120\nSc\n0.00 0.00 0.50\nSc\n0.00 0.00 0.00\nTl\n0.67 0.33 0.75\nTl\n0.33 0.67 0.25\nS\n0.33 0.67 0.91\nS\n0.67 0.33 0.41\nS\n0.33 0.67 0.59\nS\n0.67 0.33 0.09", + "slices": "Sc Sc Tl Tl S S S S 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 4 - - - 1 4 o - - 1 4 o o - 1 7 - o o 1 7 - - o 1 7 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 6 o o o 2 6 o - o 2 6 + o o 2 4 o o o 2 4 o - o 2 4 + o o 3 7 - o o 3 7 o o o 3 7 o + o 3 5 - o o 3 5 o o o 3 5 o + o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P222_1\nN (2a) [P]N=[P]\nN (2b) [P]N=[P]\nP (2c) [N]P(=O)([O])[N]\nP (2d) [N]P(=O)([O])[N]\nO (4e) [P]O[P]", + "composition": "N4O4P4", + "cif_symmetrized": "data_PNO\n_symmetry_space_group_name_H-M I2_12_12_1\n_cell_length_a 4.52\n_cell_length_b 4.83\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 24\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 153.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.0 0.25 0.36 1.0\n N N1 4 0.14 0.5 0.25 1.0\n O O2 4 0.25 0.13 0.5 1.0\n", + "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.52\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 153.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.76 1.0\n P P1 1 0.0 0.5 0.26 1.0\n P P2 1 0.0 0.0 0.99 1.0\n P P3 1 0.5 0.5 0.49 1.0\n N N4 1 0.75 0.36 0.37 1.0\n N N5 1 0.25 0.64 0.37 1.0\n N N6 1 0.75 0.14 0.88 1.0\n N N7 1 0.25 0.86 0.88 1.0\n O O8 1 0.62 0.75 0.63 1.0\n O O9 1 0.38 0.25 0.63 1.0\n O O10 1 0.88 0.75 0.12 1.0\n O O11 1 0.12 0.25 0.12 1.0\n", + "zmatrix": "P\nP 1 4.8\nP 1 2.9 2 89\nP 2 2.9 1 35 3 133\nN 4 1.6 1 91 2 -114\nN 4 1.6 2 24 5 116\nN 1 1.6 4 91 5 80\nN 4 3.4 6 86 7 -46\nO 4 1.6 8 46 6 119\nO 4 1.6 1 22 9 -112\nO 5 2.6 4 104 6 48\nO 2 1.6 6 107 4 -49", + "mbid": "mb-log-kvrh-04362", + "atom_sequences": "P P P P N N N N O O O O", + "atom_sequences_plusplus": "P P P P N N N N O O O O 4.83 4.52 7.04 90 90 90", + "crystal_text_llm": "4.8 4.5 7.0\n90 90 89\nP\n0.50 0.00 0.76\nP\n0.00 0.50 0.26\nP\n0.00 0.00 0.99\nP\n0.50 0.50 0.49\nN\n0.75 0.36 0.37\nN\n0.25 0.64 0.37\nN\n0.75 0.14 0.88\nN\n0.25 0.86 0.88\nO\n0.62 0.75 0.63\nO\n0.38 0.25 0.63\nO\n0.88 0.75 0.12\nO\n0.12 0.25 0.12", + "slices": "N N O O P P 0 5 o o o 0 4 o o o 1 4 + o o 1 5 + o + 2 5 + + + 2 4 o o o 3 4 o o o 3 5 o + + " + }, + { + "local_env": "Pm-3m\nMn (1a) [Mn]1234567[Ni]89%10[Ni]%11%126[Ni]6%132[Ni]24%11[Ni]4%113[Ni]352[Ni]21([Ni]78%123)[Ni@@]1%10[Ni@]96[Ni@@]%13%11[Ni@@]421\nNi (3c) [Ni@]123[Mn@@]45[Ni@]62[Ni]278[Ni@]91[Mn]1%103[Ni]3%115[Ni@]54[Mn]467[Ni]68%10%11[Ni]713[Mn@@]29[Ni]5467", + "composition": "MnNi3", + "cif_symmetrized": "data_MnNi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnNi3\n_chemical_formula_sum 'Mn1 Ni3'\n_cell_volume 45.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MnNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNi3\n_chemical_formula_sum 'Mn1 Ni3'\n_cell_volume 45.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Mn\nNi 1 2.5\nNi 2 2.5 1 60\nNi 3 2.5 1 60 2 71", + "mbid": "mb-log-kvrh-04364", + "atom_sequences": "Mn Ni Ni Ni", + "atom_sequences_plusplus": "Mn Ni Ni Ni 3.56 3.56 3.56 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nMn\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50", + "slices": "Mn Ni Ni Ni 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pbca\nPd (4a) [Se][Pd]([Se])([Se])[Se]\nSe (8c) [Se][Se][Pd].[Pd]", + "composition": "Pd4Se8", + "cif_symmetrized": "data_PdSe2\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural PdSe2\n_chemical_formula_sum 'Pd4 Se8'\n_cell_volume 295.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 4 0.0 0.0 0.0 1.0\n Se Se1 8 0.11 0.12 0.41 1.0\n", + "cif_p1": "data_PdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdSe2\n_chemical_formula_sum 'Pd4 Se8'\n_cell_volume 295.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.5 0.0 0.5 1.0\n Pd Pd9 1 0.0 0.5 0.5 1.0\n Pd Pd10 1 0.5 0.5 0.0 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.61 0.12 0.09 1.0\n Se Se1 1 0.11 0.38 0.91 1.0\n Se Se2 1 0.39 0.62 0.41 1.0\n Se Se3 1 0.89 0.88 0.59 1.0\n Se Se4 1 0.11 0.12 0.41 1.0\n Se Se5 1 0.61 0.38 0.59 1.0\n Se Se6 1 0.89 0.62 0.09 1.0\n Se Se7 1 0.39 0.88 0.91 1.0\n", + "zmatrix": "Pd\nPd 1 4.2\nPd 2 5.2 1 67\nPd 3 4.2 1 66 2 -80\nSe 3 2.5 1 40 4 -74\nSe 2 3.7 1 75 5 -165\nSe 2 2.5 3 41 1 77\nSe 7 3.6 2 137 1 -96\nSe 2 2.5 1 33 7 127\nSe 7 2.4 1 39 8 -20\nSe 3 2.5 5 86 7 80\nSe 6 3.4 8 39 10 -180", + "mbid": "mb-log-kvrh-04371", + "atom_sequences": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se 5.79 5.95 8.59 90 90 90", + "crystal_text_llm": "5.8 5.9 8.6\n90 90 90\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nSe\n0.61 0.12 0.09\nSe\n0.11 0.38 0.91\nSe\n0.39 0.62 0.41\nSe\n0.89 0.88 0.59\nSe\n0.11 0.12 0.41\nSe\n0.61 0.38 0.59\nSe\n0.89 0.62 0.09\nSe\n0.39 0.88 0.91", + "slices": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se 0 6 o - o 0 8 o o o 0 7 o - o 0 9 o o o 1 9 - o o 1 7 - o o 1 8 o o o 1 6 o o o 2 5 o o - 2 11 o o - 2 4 o o o 2 10 o o o 3 10 - - o 3 4 - o o 3 11 o - - 3 5 o o - 4 11 o - - 5 10 - o + 6 9 o o o 7 8 + + o " + }, + { + "local_env": "R-3m\nTb (1a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (1b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [Tb]1[Tb][Tb]1.[Li][Se][Li].[Li]", + "composition": "LiSe2Tb", + "cif_symmetrized": "data_LiTbSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 19.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li3 Tb3 Se6'\n_cell_volume 282.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Tb Tb1 3 0.0 0.0 0.0 1.0\n Se Se2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.92\n_cell_length_b 6.92\n_cell_length_c 6.92\n_cell_angle_alpha 34.34\n_cell_angle_beta 34.34\n_cell_angle_gamma 34.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li1 Tb1 Se2'\n_cell_volume 94.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Tb Tb3 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.25 0.25 0.25 1.0\n Se Se2 1 0.75 0.75 0.75 1.0\n", + "zmatrix": "Li\nTb 1 9.8\nSe 2 4.9 1 0\nSe 1 4.9 3 180 2 90", + "mbid": "mb-log-kvrh-04376", + "atom_sequences": "Li Tb Se Se", + "atom_sequences_plusplus": "Li Tb Se Se 6.92 6.92 6.92 34 34 34", + "crystal_text_llm": "6.9 6.9 6.9\n34 34 34\nLi\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nSe\n0.25 0.25 0.25\nSe\n0.75 0.75 0.75", + "slices": "Li Tb Se Se 0 3 o - o 0 3 - o o 0 3 o o - 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 - - o 1 3 o - - 1 3 - o - " + }, + { + "local_env": "P-62m\nGe (1a) [Li][Ge]([Li])([Li])[Li].[Li][Ho].[Li].[Ho].[Ho]\nGe (2d) [Li][Ge]([Ho]1[Ho]2[Ho]1[Ho]1[Ho]2[Ho]1)([Li])[Li]\nHo (3f) [Li][Ge@]12[Ho]3[Ho]1[Ge@@]3([Ho@@]12[Ge]2[Ho]3[Ge]1[Ho]23)[Li].[Li][Ge]([Li])([Li])[Li]\nLi (3g) [Li][Ge]([Ho]1[Ho@@]23[Ge@]41[Ho]1[Ho@]54[Ge@@]3([Ho]2)[Ho]5[Ge]1)([Li])[Li]", + "composition": "Ge3Ho3Li3", + "cif_symmetrized": "data_LiHoGe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LiHoGe\n_chemical_formula_sum 'Li3 Ho3 Ge3'\n_cell_volume 182.18\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.23 0.5 1.0\n Ho Ho1 3 0.0 0.58 0.0 1.0\n Ge Ge2 2 0.33 0.67 0.5 1.0\n Ge Ge3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiHoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoGe\n_chemical_formula_sum 'Li3 Ho3 Ge3'\n_cell_volume 182.18\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.5 1.0\n Li Li1 1 0.77 0.77 0.5 1.0\n Li Li2 1 0.0 0.23 0.5 1.0\n Ho Ho6 1 0.0 0.58 0.0 1.0\n Ho Ho7 1 0.58 0.0 0.0 1.0\n Ho Ho8 1 0.42 0.42 0.0 1.0\n Ge Ge3 1 0.33 0.67 0.5 1.0\n Ge Ge4 1 0.67 0.33 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 1 2.8 2 73\nHo 3 3.2 2 80 1 -138\nHo 1 3.2 2 80 3 138\nHo 2 3.2 1 44 3 -71\nGe 3 2.8 2 30 4 -42\nGe 1 2.8 2 30 5 42\nGe 1 2.7 3 58 6 -67", + "mbid": "mb-log-kvrh-04382", + "atom_sequences": "Li Li Li Ho Ho Ho Ge Ge Ge", + "atom_sequences_plusplus": "Li Li Li Ho Ho Ho Ge Ge Ge 7.04 7.04 4.24 90 90 120", + "crystal_text_llm": "7.0 7.0 4.2\n90 90 120\nLi\n0.23 0.00 0.50\nLi\n0.77 0.77 0.50\nLi\n0.00 0.23 0.50\nHo\n0.00 0.58 0.00\nHo\n0.58 0.00 0.00\nHo\n0.42 0.42 0.00\nGe\n0.33 0.67 0.50\nGe\n0.67 0.33 0.50\nGe\n0.00 0.00 0.00", + "slices": "Li Li Li Ho Ho Ho Ge Ge Ge 0 1 - - o 0 8 o o o 0 8 o o + 0 2 o o o 0 6 o - o 0 4 o o o 0 4 o o + 0 7 o o o 0 3 o - + 0 3 o - o 0 5 o o + 0 5 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 8 + + o 1 8 + + + 1 2 + + o 1 3 + o + 1 3 + o o 1 4 o + + 1 4 o + o 2 3 o o o 2 3 o o + 2 7 - o o 2 8 o o o 2 8 o o + 2 6 o o o 2 4 - o + 2 4 - o o 2 5 o o + 2 5 o o o 3 7 - o - 3 7 - o o 3 5 - o o 3 5 o o o 3 4 - o o 3 4 o + o 3 8 o + o 3 6 o o - 3 6 o o o 4 6 o - - 4 6 o - o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 o - o 4 8 + o o 5 8 o o o 5 6 o o - 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [Zn]123[Ir]456[Ir]7891[Ir]1%10%112[Ir]2%1234[Zn]3491[Ir]19%136[Zn]57[Ir]5831[Ir]13%11[Zn]%102[Ir]%12491[Zn]%1353\nB (2d) [Ir]12[Ir]3B4[B]56B1[Ir](B36)[Ir]4B25\nIr (2e) [Zn][Ir]123([Zn])B4B2B1B34.[Zn].[Zn]", + "composition": "B2Ir2Zn", + "cif_symmetrized": "data_Zn(BIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 12.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zn(BIr)2\n_chemical_formula_sum 'Zn2 B4 Ir4'\n_cell_volume 114.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.5 0.25 1.0\n Ir Ir2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Zn(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 6.7\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(BIr)2\n_chemical_formula_sum 'Zn1 B2 Ir2'\n_cell_volume 57.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n B B4 1 0.25 0.75 0.5 1.0\n Ir Ir0 1 0.37 0.37 0.74 1.0\n Ir Ir1 1 0.63 0.63 0.26 1.0\n", + "zmatrix": "Zn\nB 1 3.5\nB 2 2.1 1 72\nIr 3 2.2 2 61 1 127\nIr 2 2.2 3 61 1 53", + "mbid": "mb-log-kvrh-04385", + "atom_sequences": "Zn B B Ir Ir", + "atom_sequences_plusplus": "Zn B B Ir Ir 2.99 2.99 6.7 102 102 90", + "crystal_text_llm": "3.0 3.0 6.7\n102 102 89\nZn\n0.00 0.00 0.00\nB\n0.75 0.25 0.50\nB\n0.25 0.75 0.50\nIr\n0.37 0.37 0.74\nIr\n0.63 0.63 0.26", + "slices": "Zn B B Ir Ir 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Zr]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Zr]35[Cu]%11%124[Zr]792\nGe (2c) [Zr@]123[Zr@]45[Zr@@]61[Cu]172[Zr@@]28[Cu]956[Ge@]51[Cu]134[Zr]725[Zr@]891\nCu (3f) [Zr]1[Zr@]23[Ge@@]45[Zr@]67[Ge@]89[Zr@@]%101[Cu]1%113[Cu]3%12%132[Cu]2%14%101[Cu]58%11%12[Cu]%132([Zr@@]463)[Zr@@]79%14\nZr (3g) [Zr]12[Cu]345[Zr]6[Cu@]71[Ge@@]18[Zr]9%102[Ge@@]23[Zr]3%1151[Ge@@]14[Zr]456[Ge@@]73[Cu@@]35[Cu@]8%10[Cu]5%113[Cu@@]92[Cu@]145", + "composition": "Cu4Ge2Zr3", + "cif_symmetrized": "data_Zr3(Cu2Ge)2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Zr3(Cu2Ge)2\n_chemical_formula_sum 'Zr3 Cu4 Ge2'\n_cell_volume 145.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.59 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Ge Ge3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Zr3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(Cu2Ge)2\n_chemical_formula_sum 'Zr3 Cu4 Ge2'\n_cell_volume 145.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.0 0.59 0.5 1.0\n Zr Zr7 1 0.41 0.41 0.5 1.0\n Zr Zr8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.4 1 154\nCu 2 2.6 3 77 1 0\nCu 4 2.5 3 53 2 90\nCu 2 3.0 5 91 1 -100\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 2 -109\nGe 6 2.5 7 30 1 -42", + "mbid": "mb-log-kvrh-04408", + "atom_sequences": "Zr Zr Zr Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Zr Zr Zr Cu Cu Cu Cu Ge Ge 6.45 6.45 4.03 90 90 120", + "crystal_text_llm": "6.5 6.5 4.0\n90 90 120\nZr\n0.00 0.59 0.50\nZr\n0.41 0.41 0.50\nZr\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", + "slices": "Zr Zr Zr Cu Cu Cu Cu Ge Ge 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 - o + 0 3 o + o 0 6 o o o 0 6 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 8 o o o 1 8 o o + 1 2 o + o 1 2 o o o 1 4 o o o 1 4 o o + 1 7 o o o 1 7 o o + 1 5 o o o 1 5 o o + 2 8 o - o 2 8 o - + 2 4 o o o 2 4 o o + 2 7 o o o 2 7 o o + 2 5 o - o 2 5 o - + 2 6 + o o 2 6 + o + 2 3 + o o 3 5 - - o 3 5 - - + 3 6 o o o 3 6 o o + 3 4 o o o 3 4 o o + 4 5 - - o 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + o 6 7 - o o 6 8 o o o " + }, + { + "local_env": "Pnma\nNi (4c) [Dy]123[Dy]456[Dy]783[Dy]392[Dy]2%101[Dy]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Dy]89%1254\nDy (4c) [Ni]1[Dy][Ni]2[Ni]3[Ni]([Dy]1)[Dy]1423[Ni][Ni]4[Ni]1", + "composition": "Dy4Ni4", + "cif_symmetrized": "data_DyNi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.03\n_cell_length_b 4.17\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyNi\n_chemical_formula_sum 'Dy4 Ni4'\n_cell_volume 159.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.18 0.25 0.13 1.0\n Ni Ni1 4 0.04 0.25 0.63 1.0\n", + "cif_p1": "data_DyNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.42\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNi\n_chemical_formula_sum 'Dy4 Ni4'\n_cell_volume 159.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.25 0.37 0.68 1.0\n Dy Dy5 1 0.75 0.63 0.32 1.0\n Dy Dy6 1 0.75 0.87 0.82 1.0\n Dy Dy7 1 0.25 0.13 0.18 1.0\n Ni Ni0 1 0.25 0.87 0.54 1.0\n Ni Ni1 1 0.75 0.13 0.46 1.0\n Ni Ni2 1 0.75 0.37 0.96 1.0\n Ni Ni3 1 0.25 0.63 0.04 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 63\nDy 2 3.6 1 63 3 -180\nNi 3 2.9 2 50 1 -65\nNi 4 2.9 1 50 2 65\nNi 3 2.9 1 52 6 -76\nNi 4 2.9 2 52 5 76", + "mbid": "mb-log-kvrh-04409", + "atom_sequences": "Dy Dy Dy Dy Ni Ni Ni Ni", + "atom_sequences_plusplus": "Dy Dy Dy Dy Ni Ni Ni Ni 4.17 5.42 7.03 90 90 90", + "crystal_text_llm": "4.2 5.4 7.0\n90 90 90\nDy\n0.25 0.37 0.68\nDy\n0.75 0.63 0.32\nDy\n0.75 0.87 0.82\nDy\n0.25 0.13 0.18\nNi\n0.25 0.87 0.54\nNi\n0.75 0.13 0.46\nNi\n0.75 0.37 0.96\nNi\n0.25 0.63 0.04", + "slices": "Dy Dy Dy Dy Ni Ni Ni Ni 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Cmcm\nGe (2c) [Er]12[Er@]34[Er@]51[Er]162[Ge@@]25[Ge@@]53[Er@@]36[Er@@]61[Ge@@]42[Er@@]536\nEr (2c) [Ge][Er]123([Ge][Ge][Ge]1)[Ge][Ge]3[Ge]2", + "composition": "Er2Ge2", + "cif_symmetrized": "data_ErGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.25\n_cell_length_b 10.65\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ErGe\n_chemical_formula_sum 'Er4 Ge4'\n_cell_volume 177.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_ErGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 4.25\n_cell_length_c 5.73\n_cell_angle_alpha 111.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErGe\n_chemical_formula_sum 'Er2 Ge2'\n_cell_volume 88.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.86 0.72 1.0\n Er Er3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", + "zmatrix": "Er\nEr 1 3.7\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 -180", + "mbid": "mb-log-kvrh-04413", + "atom_sequences": "Er Er Ge Ge", + "atom_sequences_plusplus": "Er Er Ge Ge 3.93 4.25 5.73 111 90 90", + "crystal_text_llm": "3.9 4.2 5.7\n111 90 90\nEr\n0.25 0.86 0.72\nEr\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", + "slices": "Er Er Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P-6m2\nLi (1a) [Li][Pd]1([Li])[Pd]([Pd]1([Li])[Li])([Li])[Li].[Li][Pd]1[Pd][Pd]1\nPd (1d) [Li][Pd]1[Pd]=[Pd][Pd]([Pd]([Pd]1[Li])[Li])([Li])[Li].[Li][Pd]", + "composition": "LiPd", + "cif_symmetrized": "data_LiPd\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 28.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 28.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Li\nPd 1 2.6", + "mbid": "mb-log-kvrh-04427", + "atom_sequences": "Li Pd", + "atom_sequences_plusplus": "Li Pd 2.8 2.8 4.2 90 90 120", + "crystal_text_llm": "2.8 2.8 4.2\n90 90 120\nLi\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", + "slices": "Li Pd 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Ru@@]123[Zr@]45[Zr@]61[Ru@@]14[Zr]4789[Ru@@]%106[Zr]6%112[Zr]2%123[Ru@]35[Zr]5%1317[Ru]14%11%12[Zr]4735[Ru@]62[Zr]8%1014[Ru@]9%137\nZr (1b) [Zr@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Zr]2581[Ru]1458[Zr@]63[Ru]365[Zr@@]%12%13[Ru@]53[Zr@@]%10%11[Ru]24([Zr@@]791)[Zr@]865", + "composition": "RuZr", + "cif_symmetrized": "data_ZrRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrRu\n_chemical_formula_sum 'Zr1 Ru1'\n_cell_volume 35.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRu\n_chemical_formula_sum 'Zr1 Ru1'\n_cell_volume 35.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nRu 1 2.8", + "mbid": "mb-log-kvrh-04434", + "atom_sequences": "Zr Ru", + "atom_sequences_plusplus": "Zr Ru 3.28 3.28 3.28 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nZr\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Zr Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nDy (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Dy]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Pt@]56[Dy]7893[Pt]3%10%114[Dy]4%12%132[Pt@@]21[Pt@@]15[Dy]5%1467[Dy]6421[Pt]1%10%13[Pt]83%12[Pt]9%115[Pt@]%1461", + "composition": "DyPt3", + "cif_symmetrized": "data_DyPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyPt3\n_chemical_formula_sum 'Dy1 Pt3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_DyPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyPt3\n_chemical_formula_sum 'Dy1 Pt3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Dy\nPt 1 2.9\nPt 1 2.9 2 60\nPt 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-04437", + "atom_sequences": "Dy Pt Pt Pt", + "atom_sequences_plusplus": "Dy Pt Pt Pt 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Dy Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Cmmm\nMn (1a) [O][Mn]([O])([O])([O])([O])([O])([O])[O]\nPt (1b) [O][Pt]([O])([O])[O]\nPt (2f) [O][Pt]([O])([O])([O])([O])[O]\nO (2j) [Mn]1O[Pt]2O[Mn]O[Pt](O1)O2\nO (4p) [Mn]O[Pt]O[Pt].[Pt]", + "composition": "MnO6Pt3", + "cif_symmetrized": "data_Mn(PtO2)3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.23\n_cell_length_b 10.14\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Mn(PtO2)3\n_chemical_formula_sum 'Mn2 Pt6 O12'\n_cell_volume 237.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.25 0.25 0.5 1.0\n Pt Pt2 2 0.0 0.5 0.0 1.0\n O O3 8 0.21 0.37 0.0 1.0\n O O4 4 0.0 0.15 0.5 1.0\n", + "cif_p1": "data_Mn(PtO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 109.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(PtO2)3\n_chemical_formula_sum 'Mn1 Pt3 O6'\n_cell_volume 118.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn6 1 0.0 0.5 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.5 0.5 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n O O0 1 0.0 0.92 0.66 1.0\n O O1 1 0.0 0.08 0.34 1.0\n O O2 1 0.0 0.66 0.92 1.0\n O O3 1 0.0 0.34 0.08 1.0\n O O4 1 0.5 0.35 0.65 1.0\n O O5 1 0.5 0.65 0.35 1.0\n", + "zmatrix": "Mn\nPt 1 3.6\nPt 1 3.5 2 59\nPt 2 3.5 1 59 3 115\nO 1 2.5 3 93 4 145\nO 2 2.0 4 31 1 -43\nO 1 2.5 5 64 6 -180\nO 2 2.0 3 31 1 43\nO 4 2.1 1 37 7 -42\nO 3 2.1 1 37 8 176", + "mbid": "mb-log-kvrh-04451", + "atom_sequences": "Mn Pt Pt Pt O O O O O O", + "atom_sequences_plusplus": "Mn Pt Pt Pt O O O O O O 3.24 6.23 6.23 109 90 90", + "crystal_text_llm": "3.2 6.2 6.2\n109 90 90\nMn\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nO\n0.00 0.92 0.66\nO\n0.00 0.08 0.34\nO\n0.00 0.66 0.92\nO\n0.00 0.34 0.08\nO\n0.50 0.35 0.65\nO\n0.50 0.65 0.35", + "slices": "Mn Pt Pt Pt O O O O O O 0 8 - o o 0 8 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 5 o o o 0 4 o o o 0 6 o o o 1 4 o - - 1 6 o - - 1 7 o o o 1 5 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 + o - 2 8 o o - 2 9 o o o 3 4 o - o 3 4 + - o 3 5 o o o 3 5 + o o 3 9 o - o 3 8 o o o " + }, + { + "local_env": "P-1\nRb (1e) [O][Rb].[O].[O].[O].[O].[O]\nRb (1h) [O][Rb].[O].[O].[O].[O].[O]\nO (2i) O=[Nb]\nO (2i) O=[Nb]\nO (2i) [Nb]O[Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nO (2i) [O][Nb]1O[Nb]O[Nb]O[Nb]O1\nO (2i) [O][Nb]O[Nb]\nO (2i) [O][Nb]O[Nb]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Nb4O12Rb4", + "cif_symmetrized": "data_RbNbO3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.18\n_cell_length_b 8.62\n_cell_length_c 9.17\n_cell_angle_alpha 115.04\n_cell_angle_beta 93.48\n_cell_angle_gamma 94.48\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural RbNbO3\n_chemical_formula_sum 'Rb4 Nb4 O12'\n_cell_volume 367.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.09 0.8 0.4 1.0\n Rb Rb1 1 0.5 0.5 0.0 1.0\n Rb Rb2 1 0.5 0.5 0.5 1.0\n Nb Nb3 2 0.0 0.22 0.14 1.0\n Nb Nb4 2 0.47 0.99 0.19 1.0\n O O5 2 0.15 0.44 0.23 1.0\n O O6 2 0.21 0.13 0.3 1.0\n O O7 2 0.22 0.78 0.04 1.0\n O O8 2 0.26 0.08 0.99 1.0\n O O9 2 0.28 0.78 0.73 1.0\n O O10 2 0.4 0.11 0.69 1.0\n", + "cif_p1": "data_RbNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 8.62\n_cell_length_c 9.17\n_cell_angle_alpha 115.04\n_cell_angle_beta 93.48\n_cell_angle_gamma 94.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbO3\n_chemical_formula_sum 'Rb4 Nb4 O12'\n_cell_volume 367.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.5 0.5 0.0 1.0\n Rb Rb13 1 0.5 0.5 0.5 1.0\n Rb Rb14 1 0.91 0.2 0.6 1.0\n Rb Rb15 1 0.09 0.8 0.4 1.0\n Nb Nb16 1 1.0 0.78 0.86 1.0\n Nb Nb17 1 0.0 0.22 0.14 1.0\n Nb Nb18 1 0.47 0.99 0.19 1.0\n Nb Nb19 1 0.53 0.01 0.81 1.0\n O O0 1 0.15 0.44 0.23 1.0\n O O1 1 0.85 0.56 0.77 1.0\n O O2 1 0.6 0.89 0.31 1.0\n O O3 1 0.4 0.11 0.69 1.0\n O O4 1 0.22 0.78 0.04 1.0\n O O5 1 0.78 0.22 0.96 1.0\n O O6 1 0.72 0.22 0.27 1.0\n O O7 1 0.28 0.78 0.73 1.0\n O O8 1 0.79 0.87 0.7 1.0\n O O9 1 0.21 0.13 0.3 1.0\n O O10 1 0.74 0.92 0.01 1.0\n O O11 1 0.26 0.08 0.99 1.0\n", + "zmatrix": "Rb\nRb 1 4.6\nRb 2 3.8 1 119\nRb 2 3.8 1 61 3 180\nNb 2 3.8 3 73 4 -34\nNb 2 3.8 1 57 4 88\nNb 4 3.7 1 57 2 131\nNb 3 3.7 2 108 5 103\nO 6 1.8 2 44 4 23\nO 5 1.8 2 44 3 -23\nO 7 1.8 4 53 1 -68\nO 8 1.8 3 53 10 69\nO 7 2.0 1 46 11 -134\nO 8 2.0 12 96 3 54\nO 2 2.8 3 54 9 -32\nO 2 2.8 4 54 10 32\nO 5 2.1 16 45 10 125\nO 6 2.1 15 45 9 -125\nO 7 2.1 13 91 11 102\nO 8 2.1 14 91 12 -102", + "mbid": "mb-log-kvrh-04452", + "atom_sequences": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O 5.18 8.62 9.17 115 93 94", + "crystal_text_llm": "5.2 8.6 9.2\n115 93 94\nRb\n0.50 0.50 0.00\nRb\n0.50 0.50 0.50\nRb\n0.91 0.20 0.60\nRb\n0.09 0.80 0.40\nNb\n1.00 0.78 0.86\nNb\n0.00 0.22 0.14\nNb\n0.47 0.99 0.19\nNb\n0.53 0.01 0.81\nO\n0.15 0.44 0.23\nO\n0.85 0.56 0.77\nO\n0.60 0.89 0.31\nO\n0.40 0.11 0.69\nO\n0.22 0.78 0.04\nO\n0.78 0.22 0.96\nO\n0.72 0.22 0.27\nO\n0.28 0.78 0.73\nO\n0.79 0.87 0.70\nO\n0.21 0.13 0.30\nO\n0.74 0.92 0.01\nO\n0.26 0.08 0.99", + "slices": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O 0 11 o o - 0 8 o o o 0 12 o o o 0 13 o o - 0 9 o o - 0 10 o o o 1 17 o o o 1 8 o o o 1 15 o o o 1 14 o o o 1 16 o o o 1 9 o o o 2 10 o - o 2 11 o o o 2 11 + o o 2 16 o - o 2 14 o o o 2 13 o o o 2 9 o o o 2 17 + o o 2 3 + - o 3 10 - o o 3 10 o o o 3 16 - o o 3 12 o o o 3 8 o o o 3 15 o o o 3 17 o + o 3 11 o + o 4 9 o o o 4 16 o o o 4 18 o o + 4 15 + o o 4 12 + o + 4 19 + + o 5 13 - o - 5 14 - o o 5 19 o o - 5 17 o o o 5 8 o o o 5 18 - - o 6 12 o o o 6 17 o + o 6 18 o o o 6 10 o o o 6 14 o + o 6 19 o + - 7 15 o - o 7 11 o o o 7 19 o o o 7 16 o - o 7 13 o o o 7 18 o - + " + }, + { + "local_env": "I4/mmm\nTm (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[Ge@]34[Tm]489%10[Ge@]%112[Ni@@]2%12[Ni@]%13%11[Ge@@]39[Ni@@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Tm][Ni]1[Ge@]23[Tm][Ge@]45[Ni]6783[Ge@@]1([Tm][Ge@]8([Ni]26)[Ni]5)[Ni]47.[Tm]\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Tm]345[Tm]567[Tm]681[Tm]923[Ge]456", + "composition": "Ge2Ni2Tm", + "cif_symmetrized": "data_Tm(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tm(NiGe)2\n_chemical_formula_sum 'Tm2 Ni4 Ge4'\n_cell_volume 159.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Tm(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.66\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm(NiGe)2\n_chemical_formula_sum 'Tm1 Ni2 Ge2'\n_cell_volume 79.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", + "zmatrix": "Tm\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.3 3 53 1 -80\nGe 3 2.3 2 53 1 -100", + "mbid": "mb-log-kvrh-04458", + "atom_sequences": "Tm Ni Ni Ge Ge", + "atom_sequences_plusplus": "Tm Ni Ni Ge Ge 4.04 4.04 5.66 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nTm\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", + "slices": "Tm Ni Ni Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Cm\nTe (1a) [Mg][Te][In].[In]\nTe (1a) [Mg][Te][In].[In]\nMg (1a) [Te][Mg][Te].[Te].[Te]\nTe (2b) [Mg][Te][In].[In]\nIn (2b) [Te][In]([Te])[Te].[Te]", + "composition": "In2MgTe4", + "cif_symmetrized": "data_Mg(InTe2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 12.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Mg(InTe2)2\n_chemical_formula_sum 'Mg2 In4 Te8'\n_cell_volume 511.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.23 0.23 0.39 1.0\n", + "cif_p1": "data_Mg(InTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 7.79\n_cell_angle_alpha 114.1\n_cell_angle_beta 114.1\n_cell_angle_gamma 89.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InTe2)2\n_chemical_formula_sum 'Mg1 In2 Te4'\n_cell_volume 255.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 1.0 1.0 1.0\n In In0 1 0.25 0.75 0.5 1.0\n In In1 1 0.75 0.25 0.5 1.0\n Te Te3 1 0.16 0.61 0.78 1.0\n Te Te4 1 0.39 0.39 0.22 1.0\n Te Te5 1 0.61 0.16 0.78 1.0\n Te Te6 1 0.84 0.84 0.23 1.0\n", + "zmatrix": "Mg\nIn 1 4.5\nIn 2 4.5 1 60\nTe 2 2.9 1 85 3 88\nTe 2 2.9 3 38 4 -135\nTe 3 2.9 4 52 5 -151\nTe 5 4.1 2 94 3 -95", + "mbid": "mb-log-kvrh-04465", + "atom_sequences": "Mg In In Te Te Te Te", + "atom_sequences_plusplus": "Mg In In Te Te Te Te 6.34 6.34 7.79 114 114 89", + "crystal_text_llm": "6.3 6.3 7.8\n114 114 89\nMg\n1.00 1.00 1.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nTe\n0.16 0.61 0.78\nTe\n0.39 0.39 0.22\nTe\n0.61 0.16 0.78\nTe\n0.84 0.84 0.23", + "slices": "Mg In In Te Te Te Te 0 6 o o + 0 5 o + o 0 3 + o o 0 4 + + + 1 3 o o o 1 6 - o o 1 4 o o o 1 5 o + o 2 5 o o o 2 4 o o o 2 6 o - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nPu (2c) Br[Pu](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (2c) Br[Pu]([Pu](Br)(Br)(Br)Br)(Br)Br\nBr (4f) Br[Pu](Br)(Br)Br.Br[Pu][Pu](Br)(Br)Br", + "composition": "Br6Pu2", + "cif_symmetrized": "data_PuBr3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.04\n_cell_length_b 14.59\n_cell_length_c 9.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural PuBr3\n_chemical_formula_sum 'Pu4 Br12'\n_cell_volume 542.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 4 0.0 0.26 0.75 1.0\n Br Br1 8 0.0 0.34 0.07 1.0\n Br Br2 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_PuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 7.57\n_cell_length_c 9.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuBr3\n_chemical_formula_sum 'Pu2 Br6'\n_cell_volume 271.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu6 1 0.74 0.48 0.25 1.0\n Pu Pu7 1 0.26 0.52 0.75 1.0\n Br Br0 1 0.34 0.68 0.43 1.0\n Br Br1 1 0.66 0.32 0.57 1.0\n Br Br2 1 0.9 0.8 0.75 1.0\n Br Br3 1 0.1 0.2 0.25 1.0\n Br Br4 1 0.34 0.68 0.07 1.0\n Br Br5 1 0.66 0.32 0.93 1.0\n", + "zmatrix": "Pu\nPu 1 5.0\nBr 1 3.0 2 36\nBr 2 3.0 1 36 3 180\nBr 2 2.9 3 75 4 88\nBr 1 2.9 4 75 3 -88\nBr 1 3.0 3 67 6 85\nBr 2 3.0 4 67 5 -85", + "mbid": "mb-log-kvrh-04469", + "atom_sequences": "Pu Pu Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pu Pu Br Br Br Br Br Br 4.04 7.57 9.2 90 90 105", + "crystal_text_llm": "4.0 7.6 9.2\n90 90 105\nPu\n0.74 0.48 0.25\nPu\n0.26 0.52 0.75\nBr\n0.34 0.68 0.43\nBr\n0.66 0.32 0.57\nBr\n0.90 0.80 0.75\nBr\n0.10 0.20 0.25\nBr\n0.34 0.68 0.07\nBr\n0.66 0.32 0.93", + "slices": "Pu Pu Br Br Br Br Br Br 0 7 o o - 0 5 o o o 0 5 + o o 0 3 o o o 0 6 o o o 0 6 + o o 0 2 o o o 0 2 + o o 1 3 - o o 1 3 o o o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 o o o 1 6 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 4 6 + o + 4 6 o o + 5 7 o o - 5 7 - o - 6 7 - o - 6 7 o o - " + }, + { + "local_env": "P-62m\nGe (1b) [Ge@]123[Pd]456[Pd]783[Pd@]34[Pd]491[Pd]123[Pd@]29[Pd@@]64[Pd@@]57[Pd@@]812\nGe (2c) [Pd]1[Pd]234[Pd][Pd]561[Ge]14[Pd]6[Pd]1([Pd]2)([Pd]3)[Pd]5\nPd (3f) [Pd][Pd]1234[Ge]5[Pd][Ge@]64[Pd]2[Ge@]3([Pd]5)[Pd][Ge]1[Pd]6\nPd (3g) [Pd]1[Ge]2[Pd]3[Pd]4[Ge]1[Pd]152[Ge]2[Pd]5[Ge]1[Pd]1[Ge@]34[Pd]21", + "composition": "Ge3Pd6", + "cif_symmetrized": "data_GePd2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.76\n_cell_length_b 6.76\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural GePd2\n_chemical_formula_sum 'Ge3 Pd6'\n_cell_volume 139.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 2 0.33 0.67 0.0 1.0\n Ge Ge1 1 0.0 0.0 0.5 1.0\n Pd Pd2 3 0.0 0.27 0.0 1.0\n Pd Pd3 3 0.0 0.61 0.5 1.0\n", + "cif_p1": "data_GePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.76\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePd2\n_chemical_formula_sum 'Ge3 Pd6'\n_cell_volume 139.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.67 0.33 0.0 1.0\n Ge Ge1 1 0.33 0.67 0.0 1.0\n Ge Ge2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.61 0.0 0.5 1.0\n Pd Pd4 1 0.39 0.39 0.5 1.0\n Pd Pd5 1 0.0 0.61 0.5 1.0\n Pd Pd6 1 0.0 0.27 0.0 1.0\n Pd Pd7 1 0.73 0.73 0.0 1.0\n Pd Pd8 1 0.27 0.0 0.0 1.0\n", + "zmatrix": "Ge\nGe 1 3.9\nGe 1 4.3 2 63\nPd 1 2.7 3 68 2 158\nPd 3 2.7 1 38 2 -49\nPd 2 2.7 5 83 3 62\nPd 2 2.5 3 32 6 -82\nPd 1 2.5 2 39 5 -112\nPd 1 2.5 3 32 4 82", + "mbid": "mb-log-kvrh-04483", + "atom_sequences": "Ge Ge Ge Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ge Ge Ge Pd Pd Pd Pd Pd Pd 6.76 6.76 3.53 90 90 120", + "crystal_text_llm": "6.8 6.8 3.5\n90 90 119\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00\nGe\n0.00 0.00 0.50\nPd\n0.61 0.00 0.50\nPd\n0.39 0.39 0.50\nPd\n0.00 0.61 0.50\nPd\n0.00 0.27 0.00\nPd\n0.73 0.73 0.00\nPd\n0.27 0.00 0.00", + "slices": "Ge Ge Ge Pd Pd Pd Pd Pd Pd 0 8 o o o 0 4 o o - 0 4 o o o 0 7 o o o 0 3 o o - 0 3 o o o 0 6 + o o 0 5 + o - 0 5 + o o 1 5 o o - 1 5 o o o 1 6 o o o 1 8 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 1 7 o o o 2 7 - - o 2 7 - - + 2 6 o o o 2 6 o o + 2 3 - o o 2 5 o - o 2 8 o o o 2 8 o o + 2 4 o o o 3 8 o o o 3 8 o o + 3 7 o - o 3 7 o - + 3 6 + o o 3 6 + o + 4 6 o o o 4 6 o o + 4 8 o o o 4 8 o o + 4 7 o o o 4 7 o o + 5 7 - o o 5 7 - o + 5 6 o o o 5 6 o o + 5 8 o + o 5 8 o + + 6 8 o o o 6 7 - - o 7 8 + + o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Sc]345[Sc]671[Sc@@]15[Sc@]58[Sc@]94[Sc]423[Sc@@]26[Sc@@]37[Sc@@]18[Sc@]13[Sc@]42[Sc@@]591\nC (1b) [Sc]C1([Sc])[Sc][Sc][Sc][Sc]1\nSc (3c) [C][Sc][C]", + "composition": "CSc3Tl", + "cif_symmetrized": "data_Sc3TlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3TlC\n_chemical_formula_sum 'Sc3 Tl1 C1'\n_cell_volume 94.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3TlC\n_chemical_formula_sum 'Sc3 Tl1 C1'\n_cell_volume 94.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.2 1 60\nTl 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-04486", + "atom_sequences": "Sc Sc Sc Tl C", + "atom_sequences_plusplus": "Sc Sc Sc Tl C 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc Tl C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pbam\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4g) [Sr][Sr][Sr][Sr]O[Pb]\nSr (4h) [O][Sr][O].[O].[O].[O].[O].[O]\nO (4h) [Sr][Sr][Pb]1O[Pb][Sr]1", + "composition": "O8Pb2Sr4", + "cif_symmetrized": "data_Sr2PbO4\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 6.24\n_cell_length_b 10.24\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Sr2PbO4\n_chemical_formula_sum 'Sr4 Pb2 O8'\n_cell_volume 227.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.07 0.32 0.5 1.0\n Pb Pb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.14 0.81 0.0 1.0\n O O3 4 0.23 0.05 0.5 1.0\n", + "cif_p1": "data_Sr2PbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 6.24\n_cell_length_c 10.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2PbO4\n_chemical_formula_sum 'Sr4 Pb2 O8'\n_cell_volume 227.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.5 0.43 0.82 1.0\n Sr Sr9 1 0.5 0.57 0.18 1.0\n Sr Sr10 1 0.5 0.93 0.68 1.0\n Sr Sr11 1 0.5 0.07 0.32 1.0\n Pb Pb12 1 0.0 0.5 0.5 1.0\n Pb Pb13 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.14 0.81 1.0\n O O1 1 0.0 0.86 0.19 1.0\n O O2 1 0.0 0.64 0.69 1.0\n O O3 1 0.0 0.36 0.31 1.0\n O O4 1 0.5 0.27 0.55 1.0\n O O5 1 0.5 0.73 0.45 1.0\n O O6 1 0.5 0.23 0.05 1.0\n O O7 1 0.5 0.77 0.95 1.0\n", + "zmatrix": "Sr\nSr 1 6.6\nSr 1 3.4 2 58\nSr 2 3.4 1 58 3 -180\nPb 4 3.7 3 29 1 90\nPb 4 3.7 2 76 5 118\nO 1 2.5 5 73 4 -80\nO 2 2.5 5 73 3 -80\nO 5 2.2 3 42 1 54\nO 5 2.2 4 42 2 54\nO 5 2.3 4 46 1 5\nO 5 2.3 3 46 2 5\nO 6 2.3 2 27 4 -82\nO 1 2.5 3 56 9 -110", + "mbid": "mb-log-kvrh-04495", + "atom_sequences": "Sr Sr Sr Sr Pb Pb O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Pb Pb O O O O O O O O 3.56 6.24 10.24 90 90 90", + "crystal_text_llm": "3.6 6.2 10.2\n90 90 90\nSr\n0.50 0.43 0.82\nSr\n0.50 0.57 0.18\nSr\n0.50 0.93 0.68\nSr\n0.50 0.07 0.32\nPb\n0.00 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.00 0.14 0.81\nO\n0.00 0.86 0.19\nO\n0.00 0.64 0.69\nO\n0.00 0.36 0.31\nO\n0.50 0.27 0.55\nO\n0.50 0.73 0.45\nO\n0.50 0.23 0.05\nO\n0.50 0.77 0.95", + "slices": "Sr Sr Sr Sr Pb Pb O O O O O O O O 0 6 o o o 0 6 + o o 0 8 o o o 0 8 + o o 0 10 o o o 0 12 o o + 0 13 o o o 1 9 o o o 1 9 + o o 1 7 o o o 1 7 + o o 1 12 o o o 1 13 o o - 1 11 o o o 2 8 o o o 2 8 + o o 2 6 o + o 2 6 + + o 2 11 o o o 2 13 o o o 2 10 o + o 3 7 o - o 3 7 + - o 3 9 o o o 3 9 + o o 3 11 o - o 3 12 o o o 3 10 o o o 4 10 - o o 4 10 o o o 4 11 - o o 4 11 o o o 4 9 o o o 4 8 o o o 5 13 - - - 5 13 o - - 5 12 - o o 5 12 o o o 5 7 o - o 5 6 o o - " + }, + { + "local_env": "P4/nmm\nZn (2a) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3.[Na].[Na].[Na].[Na]\nNa (2c) [Na][Sb]1[Zn][Sb]([Na])[Zn][Sb]([Zn][Sb]([Zn]1)[Na])[Na].[Na][Sb]\nSb (2c) [Zn][Sb]([Zn])[Zn].[Na].[Na].[Na].[Na].[Na].[Zn]", + "composition": "Na2Sb2Zn2", + "cif_symmetrized": "data_NaZnSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaZnSb\n_chemical_formula_sum 'Na2 Zn2 Sb2'\n_cell_volume 150.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.78 1.0\n", + "cif_p1": "data_NaZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZnSb\n_chemical_formula_sum 'Na2 Zn2 Sb2'\n_cell_volume 150.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.34 1.0\n Na Na1 1 0.25 0.25 0.66 1.0\n Zn Zn2 1 0.25 0.75 0.0 1.0\n Zn Zn3 1 0.75 0.25 0.0 1.0\n Sb Sb4 1 0.25 0.25 0.22 1.0\n Sb Sb5 1 0.75 0.75 0.78 1.0\n", + "zmatrix": "Na\nNa 1 3.9\nZn 1 3.4 2 95\nZn 3 3.2 1 63 2 -93\nSb 3 2.8 4 56 2 -25\nSb 1 3.3 2 53 5 180", + "mbid": "mb-log-kvrh-04496", + "atom_sequences": "Na Na Zn Zn Sb Sb", + "atom_sequences_plusplus": "Na Na Zn Zn Sb Sb 4.46 4.46 7.56 90 90 90", + "crystal_text_llm": "4.5 4.5 7.6\n90 90 90\nNa\n0.75 0.75 0.34\nNa\n0.25 0.25 0.66\nZn\n0.25 0.75 0.00\nZn\n0.75 0.25 0.00\nSb\n0.25 0.25 0.22\nSb\n0.75 0.75 0.78", + "slices": "Na Na Zn Zn Sb Sb 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "Amm2\nY (1a) [Co]1[C][C]2[Y]345([C]1[Co][C]3[Co]2)[C]1[C][Co][C]4[Co][C]5[Co]1\nCo (1b) [C][C][Co]([C])[C]\nC (2e) [C][C]", + "composition": "C2CoY", + "cif_symmetrized": "data_YCoC2\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.59\n_cell_length_b 4.51\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural YCoC2\n_chemical_formula_sum 'Y2 Co2 C4'\n_cell_volume 97.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 1.0 1.0\n Co Co1 2 0.5 0.0 0.61 1.0\n C C2 4 0.5 0.15 0.3 1.0\n", + "cif_p1": "data_YCoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoC2\n_chemical_formula_sum 'Y1 Co1 C2'\n_cell_volume 48.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.0 1.0 0.0 1.0\n Co Co2 1 0.5 0.61 0.39 1.0\n C C0 1 0.5 0.15 0.54 1.0\n C C1 1 0.5 0.46 0.85 1.0\n", + "zmatrix": "Y\nCo 1 2.9\nC 2 2.0 1 138\nC 3 1.4 2 70 1 -114", + "mbid": "mb-log-kvrh-04497", + "atom_sequences": "Y Co C C", + "atom_sequences_plusplus": "Y Co C C 3.59 3.75 3.75 106 90 90", + "crystal_text_llm": "3.6 3.8 3.8\n106 90 90\nY\n0.00 1.00 0.00\nCo\n0.50 0.61 0.39\nC\n0.50 0.15 0.54\nC\n0.50 0.46 0.85", + "slices": "Y Co C C 0 3 - o - 0 3 - + - 0 3 o o - 0 3 o + - 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o - 0 1 o o o 0 1 o + o 0 2 - + - 0 2 - + o 0 2 o + - 0 2 o + o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o + o 2 3 o o o " + }, + { + "local_env": "Imma\nCa (2e) [Ca]1[Au]2[Au][Au]3[Au]4[Au][Au]1[Au]1[Ca][Au@]54[Au]1[Au]1[Au]2[Ca][Au@]351\nAu (4h) [Ca]1[Au]2[Ca][Au@@]34[Au]562([Au@@]1([Ca][Au]6[Ca]5)[Ca]3)[Ca]4", + "composition": "Au4Ca2", + "cif_symmetrized": "data_CaAu2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.69\n_cell_length_b 7.14\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CaAu2\n_chemical_formula_sum 'Ca4 Au8'\n_cell_volume 277.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.25 0.54 1.0\n Au Au1 8 0.0 0.04 0.16 1.0\n", + "cif_p1": "data_CaAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 73.62\n_cell_angle_beta 66.82\n_cell_angle_gamma 66.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAu2\n_chemical_formula_sum 'Ca2 Au4'\n_cell_volume 138.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.54 0.71 0.21 1.0\n Ca Ca1 1 0.46 0.29 0.79 1.0\n Au Au2 1 0.16 0.3 0.38 1.0\n Au Au3 1 0.84 0.7 0.62 1.0\n Au Au4 1 0.16 0.88 0.8 1.0\n Au Au5 1 0.84 0.12 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 3.6\nAu 2 3.3 1 57\nAu 1 3.3 2 57 3 -180\nAu 4 2.8 2 64 1 78\nAu 3 2.8 1 64 2 -78", + "mbid": "mb-log-kvrh-04516", + "atom_sequences": "Ca Ca Au Au Au Au", + "atom_sequences_plusplus": "Ca Ca Au Au Au Au 4.69 5.96 5.96 73 66 66", + "crystal_text_llm": "4.7 6.0 6.0\n73 66 66\nCa\n0.54 0.71 0.21\nCa\n0.46 0.29 0.79\nAu\n0.16 0.30 0.38\nAu\n0.84 0.70 0.62\nAu\n0.16 0.88 0.80\nAu\n0.84 0.12 0.20", + "slices": "Ca Ca Au Au Au Au 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 1 o + - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 0 4 + o - 0 5 - + o 0 5 o o o 0 5 o + o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 - o + 1 5 o o o 1 5 o o + 1 2 o o o 1 2 o o + 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 3 - o o 3 4 o o o 3 4 + o o 3 5 o + o 4 5 - + + " + }, + { + "local_env": "Pnma\nPd (4c) [In]1[Pd]2[Pd]3[In]4[Pd]5[Pd@]61[In]1[Pd]7846[In]2[Pd@@]23[Pd]7[Pd@]51[In]82\nPd (4c) [Pd]12[In]3[Pd]456[Pd@@]73[In]3[Pd]89%104[Pd]1[Pd]([In]28)[In]5[Pd@]16[Pd]739[In]%101\nIn (4c) [Pd]1[Pd]2[Pd@]34[Pd]562[Pd]1[Pd@]15[Pd@@]24[Pd@@]43[In]6[Pd@@]12[Pd]4", + "composition": "In4Pd8", + "cif_symmetrized": "data_InPd2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.72\n_cell_length_b 4.28\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural InPd2\n_chemical_formula_sum 'In4 Pd8'\n_cell_volume 205.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.18 0.75 0.4 1.0\n Pd Pd1 4 0.07 0.75 0.73 1.0\n Pd Pd2 4 0.16 0.75 0.07 1.0\n", + "cif_p1": "data_InPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 5.72\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPd2\n_chemical_formula_sum 'In4 Pd8'\n_cell_volume 205.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In8 1 0.25 0.32 0.1 1.0\n In In9 1 0.75 0.68 0.9 1.0\n In In10 1 0.25 0.82 0.4 1.0\n In In11 1 0.75 0.18 0.6 1.0\n Pd Pd0 1 0.25 0.43 0.77 1.0\n Pd Pd1 1 0.75 0.57 0.23 1.0\n Pd Pd2 1 0.25 0.93 0.73 1.0\n Pd Pd3 1 0.75 0.07 0.27 1.0\n Pd Pd4 1 0.75 0.16 0.93 1.0\n Pd Pd5 1 0.25 0.84 0.07 1.0\n Pd Pd6 1 0.75 0.66 0.57 1.0\n Pd Pd7 1 0.25 0.34 0.43 1.0\n", + "zmatrix": "In\nIn 1 7.3\nIn 1 3.8 2 36\nIn 2 3.8 3 63 1 0\nPd 2 2.8 4 50 3 63\nPd 1 2.8 3 50 4 -63\nPd 3 2.8 5 49 2 -50\nPd 4 2.8 6 49 1 50\nPd 4 2.7 5 63 2 61\nPd 3 2.7 6 63 1 -61\nPd 3 2.7 2 30 4 -47\nPd 4 2.7 1 30 3 47", + "mbid": "mb-log-kvrh-04520", + "atom_sequences": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd 4.28 5.72 8.39 90 90 90", + "crystal_text_llm": "4.3 5.7 8.4\n90 90 90\nIn\n0.25 0.32 0.10\nIn\n0.75 0.68 0.90\nIn\n0.25 0.82 0.40\nIn\n0.75 0.18 0.60\nPd\n0.25 0.43 0.77\nPd\n0.75 0.57 0.23\nPd\n0.25 0.93 0.73\nPd\n0.75 0.07 0.27\nPd\n0.75 0.16 0.93\nPd\n0.25 0.84 0.07\nPd\n0.75 0.66 0.57\nPd\n0.25 0.34 0.43", + "slices": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd 0 8 - o - 0 8 o o - 0 7 - o o 0 7 o o o 0 5 - o o 0 5 o o o 0 9 o - o 0 9 o o o 0 4 o o - 0 11 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 9 o o + 1 9 + o + 1 10 o o o 1 5 o o + 1 8 o o o 1 8 o + o 2 5 - o o 2 5 o o o 2 10 - o o 2 10 o o o 2 7 - + o 2 7 o + o 2 11 o o o 2 11 o + o 2 9 o o o 2 6 o o o 3 6 o - o 3 6 + - o 3 11 o o o 3 11 + o o 3 4 o o o 3 4 + o o 3 7 o o o 3 10 o - o 3 10 o o o 3 8 o o o 4 8 - o o 4 8 o o o 4 10 - o o 4 10 o o o 4 11 o o o 4 6 o - o 4 6 o o o 5 11 o o o 5 11 + o o 5 9 o o o 5 9 + o o 5 7 o o o 5 7 o + o 5 10 o o o 6 10 - o o 6 10 o o o 6 8 - + o 6 8 o + o 6 9 o o + 7 9 o - o 7 9 + - o 7 11 o o o 7 11 + o o 7 8 o o - 8 9 o - + 8 9 + - + 10 11 o o o 10 11 + o o " + }, + { + "local_env": "Immm\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1c) O1[Co]2[Sm][Co]1[Sm]2\nCo (1d) [O][Co]([O])([O])([O])([O])[O]\nSm (2i) [O][Sm]([O])([O])([O])([O])[O].[O]\nO (4l) O1[Sm]O[Co]23([Ba]1)[Ba][Sm]3[Sm]2", + "composition": "BaCoO5Sm2", + "cif_symmetrized": "data_BaSm2CoO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.82\n_cell_length_b 5.94\n_cell_length_c 11.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaSm2CoO5\n_chemical_formula_sum 'Ba2 Sm4 Co2 O10'\n_cell_volume 268.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.5 1.0\n Sm Sm1 4 0.0 0.0 0.3 1.0\n Co Co2 2 0.0 0.5 0.0 1.0\n O O3 8 0.0 0.26 0.15 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaSm2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.94\n_cell_length_c 6.88\n_cell_angle_alpha 115.59\n_cell_angle_beta 106.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSm2CoO5\n_chemical_formula_sum 'Ba1 Sm2 Co1 O5'\n_cell_volume 134.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 1.0 0.0 1.0 1.0\n Sm Sm1 1 0.2 0.7 0.41 1.0\n Sm Sm2 1 0.8 0.3 0.59 1.0\n Co Co3 1 0.5 0.5 0.0 1.0\n O O4 1 0.35 0.11 0.7 1.0\n O O5 1 0.65 0.89 0.3 1.0\n O O6 1 0.65 0.41 0.3 1.0\n O O7 1 0.35 0.59 0.7 1.0\n O O8 1 1.0 0.5 0.0 1.0\n", + "zmatrix": "Ba\nSm 1 7.2\nSm 2 3.7 1 18\nCo 2 3.1 3 85 1 -165\nO 3 2.5 1 52 2 -40\nO 4 2.3 2 53 3 -107\nO 4 2.3 3 1 2 51\nO 2 2.3 3 41 5 44\nO 4 1.9 6 90 7 -90", + "mbid": "mb-log-kvrh-04522", + "atom_sequences": "Ba Sm Sm Co O O O O O", + "atom_sequences_plusplus": "Ba Sm Sm Co O O O O O 3.82 5.94 6.88 115 106 90", + "crystal_text_llm": "3.8 5.9 6.9\n115 106 89\nBa\n1.00 0.00 1.00\nSm\n0.20 0.70 0.41\nSm\n0.80 0.30 0.59\nCo\n0.50 0.50 0.00\nO\n0.35 0.11 0.70\nO\n0.65 0.89 0.30\nO\n0.65 0.41 0.30\nO\n0.35 0.59 0.70\nO\n1.00 0.50 0.00", + "slices": "Ba Sm Sm Co O O O O O 0 7 o - o 0 7 + - o 0 5 o - + 0 5 + - + 0 3 o - + 0 3 o o + 0 3 + - + 0 3 + o + 0 8 o o + 0 8 o - + 0 4 o o o 0 4 + o o 0 6 o o + 0 6 + o + 1 8 - o o 1 6 - o o 1 6 o o o 1 5 - o o 1 5 o o o 1 7 o o o 1 4 o + o 2 5 o - o 2 4 o o o 2 4 + o o 2 6 o o o 2 7 o o o 2 7 + o o 2 8 o o + 3 4 o o - 3 8 - o o 3 8 o o o 3 7 o o - 3 6 o o o 3 5 o o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "P-1\nPd (1g) [Se][Pd](Br)(Br)[Se]\nSe (2i) Br[Se]Br.Br[Pd].[Br]\nBr (2i) [Se]Br\nBr (2i) [Se]Br\nBr (2i) [Se][Pd]Br.[Se]", + "composition": "Br6PdSe2", + "cif_symmetrized": "data_Pd(SeBr3)2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.04\n_cell_length_b 7.4\n_cell_length_c 9.37\n_cell_angle_alpha 106.47\n_cell_angle_beta 95.81\n_cell_angle_gamma 91.76\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Pd(SeBr3)2\n_chemical_formula_sum 'Pd1 Se2 Br6'\n_cell_volume 332.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.5 0.5 1.0\n Se Se1 2 0.31 0.71 0.7 1.0\n Br Br2 2 0.08 1.0 0.71 1.0\n Br Br3 2 0.25 0.67 0.93 1.0\n Br Br4 2 0.31 0.62 0.35 1.0\n", + "cif_p1": "data_Pd(SeBr3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 7.4\n_cell_length_c 9.37\n_cell_angle_alpha 106.47\n_cell_angle_beta 95.81\n_cell_angle_gamma 91.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd(SeBr3)2\n_chemical_formula_sum 'Pd1 Se2 Br6'\n_cell_volume 332.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Se Se0 1 0.69 0.29 0.3 1.0\n Se Se1 1 0.31 0.71 0.7 1.0\n Br Br2 1 0.31 0.62 0.35 1.0\n Br Br3 1 0.69 0.38 0.65 1.0\n Br Br4 1 0.75 0.33 0.07 1.0\n Br Br5 1 0.08 1.0 0.71 1.0\n Br Br6 1 0.92 0.0 0.29 1.0\n Br Br7 1 0.25 0.67 0.93 1.0\n", + "zmatrix": "Pd\nSe 1 4.2\nSe 1 2.4 2 86\nBr 1 2.5 3 77 2 -47\nBr 2 3.1 3 41 1 -118\nBr 2 2.4 4 88 5 -162\nBr 3 2.4 1 98 4 88\nBr 2 2.4 6 100 5 -128\nBr 3 2.4 7 100 5 139", + "mbid": "mb-log-kvrh-04525", + "atom_sequences": "Pd Se Se Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pd Se Se Br Br Br Br Br Br 5.04 7.4 9.37 106 95 91", + "crystal_text_llm": "5.0 7.4 9.4\n106 95 91\nPd\n0.00 0.50 0.50\nSe\n0.69 0.29 0.30\nSe\n0.31 0.71 0.70\nBr\n0.31 0.62 0.35\nBr\n0.69 0.38 0.65\nBr\n0.75 0.33 0.07\nBr\n0.08 1.00 0.71\nBr\n0.92 0.00 0.29\nBr\n0.25 0.67 0.93", + "slices": "Pd Se Se Br Br Br Br Br Br 0 1 - o o 0 4 - o o 0 3 o o o 0 2 o o o 1 7 o o o 1 5 o o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [Ag]O[In].[In].[In]", + "composition": "AgInO2", + "cif_symmetrized": "data_InAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 19.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural InAgO2\n_chemical_formula_sum 'In3 Ag3 O6'\n_cell_volume 184.73\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_InAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68\n_cell_length_b 6.68\n_cell_length_c 6.68\n_cell_angle_alpha 28.87\n_cell_angle_beta 28.87\n_cell_angle_gamma 28.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgO2\n_chemical_formula_sum 'In1 Ag1 O2'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In3 1 0.5 0.5 0.5 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "In\nAg 1 9.6\nO 1 7.5 2 180\nO 2 2.1 1 0 3 -90", + "mbid": "mb-log-kvrh-04528", + "atom_sequences": "In Ag O O", + "atom_sequences_plusplus": "In Ag O O 6.68 6.68 6.68 28 28 28", + "crystal_text_llm": "6.7 6.7 6.7\n28 28 28\nIn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "In Ag O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "P-62m\nPt (1a) [Sn]12[Sm@]34[Sn]5[Sm@@]61[Sn]1[Pt]7825[Sn]3[Sm@]1([Sn]47)[Sn]68\nPt (2d) [Sm]1234[Sn@]56[Sm]7891[Pt]1%1046[Sm]46%113[Sm]325[Sm@@]8([Sm@@]74[Sn@@]916)[Sn@]%10%113\nSm (3f) [Sn]1[Pt]2[Sn][Pt]345[Sm]672([Pt]1[Sn]3)[Sn]([Pt]6[Sn]5)[Pt]7[Sn]4\nSn (3g) [Sn]123[Pt]456[Sm]789[Pt]%10%113[Sm]3%12%13[Pt]%14%151[Sm]15([Sm]547[Pt]42([Sm]%12%151[Sn]%10%134)[Sn]9%115)[Sm]683%14", + "composition": "Pt3Sm3Sn3", + "cif_symmetrized": "data_SmSnPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural SmSnPt\n_chemical_formula_sum 'Sm3 Sn3 Pt3'\n_cell_volume 205.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.26 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSnPt\n_chemical_formula_sum 'Sm3 Sn3 Pt3'\n_cell_volume 205.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.41 0.41 0.0 1.0\n Sm Sm4 1 0.59 0.0 0.0 1.0\n Sm Sm5 1 0.0 0.59 0.0 1.0\n Sn Sn0 1 0.0 0.26 0.5 1.0\n Sn Sn1 1 0.74 0.74 0.5 1.0\n Sn Sn2 1 0.26 0.0 0.5 1.0\n Pt Pt6 1 0.33 0.67 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 4.0\nSm 1 4.0 2 155\nSn 3 3.3 1 55 2 50\nSn 1 3.3 4 96 2 -103\nSn 2 3.3 4 24 1 160\nPt 5 2.9 4 30 1 113\nPt 4 2.8 6 53 1 71\nPt 5 2.9 6 30 1 -113", + "mbid": "mb-log-kvrh-04539", + "atom_sequences": "Sm Sm Sm Sn Sn Sn Pt Pt Pt", + "atom_sequences_plusplus": "Sm Sm Sm Sn Sn Sn Pt Pt Pt 7.6 7.6 4.11 90 90 120", + "crystal_text_llm": "7.6 7.6 4.1\n90 90 119\nSm\n0.41 0.41 0.00\nSm\n0.59 0.00 0.00\nSm\n0.00 0.59 0.00\nSn\n0.00 0.26 0.50\nSn\n0.74 0.74 0.50\nSn\n0.26 0.00 0.50\nPt\n0.33 0.67 0.50\nPt\n0.00 0.00 0.00\nPt\n0.67 0.33 0.50", + "slices": "Sm Sm Sm Sn Sn Sn Pt Pt Pt 0 3 o o - 0 3 o o o 0 7 o o o 0 6 o o - 0 6 o o o 0 8 o o - 0 8 o o o 0 5 o o - 0 5 o o o 0 4 o o - 0 4 o o o 1 6 o - - 1 6 o - o 1 8 o o - 1 8 o o o 1 5 o o - 1 5 o o o 1 4 o - - 1 4 o - o 1 3 + o - 1 3 + o o 1 7 + o o 2 8 - o - 2 8 - o o 2 4 - o - 2 4 - o o 2 7 o + o 2 3 o o - 2 3 o o o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 3 8 - o o 3 7 o o o 3 7 o o + 3 5 o o o 3 4 - - o 3 6 o o o 4 6 o o o 4 8 o o o 4 7 + + o 4 7 + + + 4 5 + + o 5 7 o o o 5 7 o o + 5 6 o - o 5 8 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@@]15[Nd@@]58[Nd@]94[Nd]423[Nd@]26[Nd@@]37[Nd@]18[Nd@@]13[Nd@@]42[Nd@]591\nN (1b) [N@@]123[Nd]456[Nd]781[Nd]124[Nd@@]26[Nd]357[Nd@@]812\nNd (3c) [N][Nd][N]", + "composition": "InNNd3", + "cif_symmetrized": "data_Nd3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Nd3InN\n_chemical_formula_sum 'Nd3 In1 N1'\n_cell_volume 128.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Nd3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3InN\n_chemical_formula_sum 'Nd3 In1 N1'\n_cell_volume 128.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.0 0.5 0.5 1.0\n Nd Nd4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.6\nNd 1 3.6 2 60\nIn 1 3.6 2 60 3 71\nN 1 2.5 2 45 3 -55", + "mbid": "mb-log-kvrh-04552", + "atom_sequences": "Nd Nd Nd In N", + "atom_sequences_plusplus": "Nd Nd Nd In N 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nNd\n0.50 0.50 0.00\nNd\n0.00 0.50 0.50\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Nd Nd Nd In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Nb@]123[Pd]456[Nb]781[Pd]193[Si]3%1068[Pd]624[Nb@]21[Pd]1%106[Nb]573[Nb@]921\nNb (4c) [Pd]12[Nb@@]34[Si]562[Nb]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Nb@]35[Pd@@]67[Si@]49[Pd@]%101[Pd]4[Si@]823\nPd (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Pd]5%1343[Si]321[Pd]8%105[Nb]%11%123[Pd]796%13", + "composition": "Nb4Pd4Si4", + "cif_symmetrized": "data_NbSiPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.48\n_cell_length_b 3.8\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbSiPd\n_chemical_formula_sum 'Nb4 Si4 Pd4'\n_cell_volume 184.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.75 0.67 1.0\n Si Si1 4 0.23 0.25 0.87 1.0\n Pd Pd2 4 0.15 0.75 0.06 1.0\n", + "cif_p1": "data_NbSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 6.48\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiPd\n_chemical_formula_sum 'Nb4 Si4 Pd4'\n_cell_volume 184.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.53 0.17 1.0\n Nb Nb5 1 0.25 0.97 0.67 1.0\n Nb Nb6 1 0.75 0.03 0.33 1.0\n Nb Nb7 1 0.25 0.47 0.83 1.0\n Si Si0 1 0.25 0.23 0.13 1.0\n Si Si1 1 0.25 0.73 0.37 1.0\n Si Si2 1 0.75 0.77 0.87 1.0\n Si Si3 1 0.75 0.27 0.63 1.0\n Pd Pd8 1 0.25 0.85 0.06 1.0\n Pd Pd9 1 0.25 0.35 0.44 1.0\n Pd Pd10 1 0.75 0.65 0.56 1.0\n Pd Pd11 1 0.75 0.15 0.94 1.0\n", + "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.5 2 105\nNb 2 3.5 3 46 1 -180\nSi 1 2.7 3 52 4 -94\nSi 2 2.7 1 22 5 -37\nSi 4 2.7 2 52 6 117\nSi 3 2.7 4 22 7 37\nPd 6 2.4 1 68 5 -96\nPd 5 2.4 8 30 6 -43\nPd 7 2.4 6 30 8 43\nPd 8 2.4 4 68 7 96", + "mbid": "mb-log-kvrh-04568", + "atom_sequences": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd", + "atom_sequences_plusplus": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd 3.8 6.48 7.49 90 90 90", + "crystal_text_llm": "3.8 6.5 7.5\n90 90 90\nNb\n0.75 0.53 0.17\nNb\n0.25 0.97 0.67\nNb\n0.75 0.03 0.33\nNb\n0.25 0.47 0.83\nSi\n0.25 0.23 0.13\nSi\n0.25 0.73 0.37\nSi\n0.75 0.77 0.87\nSi\n0.75 0.27 0.63\nPd\n0.25 0.85 0.06\nPd\n0.25 0.35 0.44\nPd\n0.75 0.65 0.56\nPd\n0.75 0.15 0.94", + "slices": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd 0 4 o o o 0 4 + o o 0 3 o o - 0 3 + o - 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 5 o o o 0 5 + o o 0 11 o o - 0 6 o o - 0 10 o o o 1 10 - o o 1 10 o o o 1 6 - o o 1 6 o o o 1 7 - + o 1 7 o + o 1 2 - + o 1 2 o + o 1 11 - + o 1 11 o + o 1 5 o o o 1 8 o o + 1 9 o + o 2 8 o - o 2 8 + - o 2 5 o - o 2 5 + - o 2 4 o o o 2 4 + o o 2 9 o o o 2 9 + o o 2 10 o - o 2 11 o o - 2 7 o o o 3 7 - o o 3 7 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 9 o o o 3 4 o o + 3 8 o o + 4 11 - o - 4 11 o o - 4 8 o - o 4 9 o o o 5 10 - o o 5 10 o o o 5 9 o o o 5 8 o o o 6 8 o o + 6 8 + o + 6 10 o o o 6 11 o + o 7 9 o o o 7 9 + o o 7 11 o o o 7 10 o o o 8 11 - + - 8 11 o + - 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pnma\nS (4c) S1[Nd]234[Nd]561[S]173[Nd]384[Nd]61([S@@]5[Nd@]7(S2)S8)S3\nS (4c) S1[Nd][S]234[Nd]1[S]([Nd]3)[Nd]4S[Nd]2\nS (4c) [Nd][S]12([Nd])[Nd]3S[Nd]452([Nd]1(S4)S5)S3\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S]\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S].[S]", + "composition": "Nd8S12", + "cif_symmetrized": "data_Nd2S3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.51\n_cell_length_b 4.06\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Nd2S3\n_chemical_formula_sum 'Nd8 S12'\n_cell_volume 478.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.14 0.25 0.8 1.0\n Nd Nd1 4 0.24 0.75 0.54 1.0\n S S2 4 0.01 0.25 0.61 1.0\n S S3 4 0.13 0.75 0.93 1.0\n S S4 4 0.15 0.25 0.22 1.0\n", + "cif_p1": "data_Nd2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 7.51\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2S3\n_chemical_formula_sum 'Nd8 S12'\n_cell_volume 478.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.75 0.74 0.04 1.0\n Nd Nd13 1 0.25 0.26 0.96 1.0\n Nd Nd14 1 0.75 0.24 0.46 1.0\n Nd Nd15 1 0.25 0.76 0.54 1.0\n Nd Nd16 1 0.25 0.64 0.3 1.0\n Nd Nd17 1 0.75 0.36 0.7 1.0\n Nd Nd18 1 0.25 0.14 0.2 1.0\n Nd Nd19 1 0.75 0.86 0.8 1.0\n S S0 1 0.25 0.51 0.11 1.0\n S S1 1 0.75 0.49 0.89 1.0\n S S2 1 0.25 0.01 0.39 1.0\n S S3 1 0.75 0.99 0.61 1.0\n S S4 1 0.75 0.85 0.22 1.0\n S S5 1 0.25 0.15 0.78 1.0\n S S6 1 0.75 0.35 0.28 1.0\n S S7 1 0.25 0.65 0.72 1.0\n S S8 1 0.25 0.87 0.93 1.0\n S S9 1 0.75 0.13 0.07 1.0\n S S10 1 0.25 0.37 0.57 1.0\n S S11 1 0.75 0.63 0.43 1.0\n", + "zmatrix": "Nd\nNd 1 14.9\nNd 1 7.5 2 18\nNd 3 4.7 2 65 1 0\nNd 4 4.0 3 61 1 20\nNd 3 4.0 4 61 2 -20\nNd 5 4.0 3 64 1 65\nNd 6 4.0 4 64 2 -65\nS 1 2.8 5 43 7 34\nS 2 2.8 6 43 8 -34\nS 3 2.8 7 43 5 126\nS 4 2.8 8 43 6 -126\nS 5 2.8 1 39 9 179\nS 6 2.8 2 39 10 -179\nS 7 2.8 3 39 5 56\nS 8 2.8 4 39 6 -56\nS 8 3.0 10 72 16 86\nS 7 3.0 9 72 15 -86\nS 3 2.9 6 48 4 -43\nS 4 2.9 5 48 3 43", + "mbid": "mb-log-kvrh-04573", + "atom_sequences": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S", + "atom_sequences_plusplus": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S 4.06 7.51 15.68 90 90 90", + "crystal_text_llm": "4.1 7.5 15.7\n90 90 90\nNd\n0.75 0.74 0.04\nNd\n0.25 0.26 0.96\nNd\n0.75 0.24 0.46\nNd\n0.25 0.76 0.54\nNd\n0.25 0.64 0.30\nNd\n0.75 0.36 0.70\nNd\n0.25 0.14 0.20\nNd\n0.75 0.86 0.80\nS\n0.25 0.51 0.11\nS\n0.75 0.49 0.89\nS\n0.25 0.01 0.39\nS\n0.75 0.99 0.61\nS\n0.75 0.85 0.22\nS\n0.25 0.15 0.78\nS\n0.75 0.35 0.28\nS\n0.25 0.65 0.72\nS\n0.25 0.87 0.93\nS\n0.75 0.13 0.07\nS\n0.25 0.37 0.57\nS\n0.75 0.63 0.43", + "slices": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S 0 8 o o o 0 8 + o o 0 16 o o - 0 16 + o - 0 9 o o - 0 17 o + o 0 12 o o o 1 17 - o + 1 17 o o + 1 9 - o o 1 9 o o o 1 13 o o o 1 16 o - o 1 8 o o + 2 10 o o o 2 10 + o o 2 18 o o o 2 18 + o o 2 11 o - o 2 19 o o o 2 14 o o o 3 19 - o o 3 19 o o o 3 11 - o o 3 11 o o o 3 18 o o o 3 15 o o o 3 10 o + o 4 14 - o o 4 14 o o o 4 19 - o o 4 19 o o o 4 12 - o o 4 12 o o o 4 8 o o o 4 10 o + o 5 13 o o o 5 13 + o o 5 18 o o o 5 18 + o o 5 15 o o o 5 15 + o o 5 11 o - o 5 9 o o o 6 17 - o o 6 17 o o o 6 12 - - o 6 12 o - o 6 14 - o o 6 14 o o o 6 10 o o o 6 8 o o o 7 15 o o o 7 15 + o o 7 13 o + o 7 13 + + o 7 16 o o o 7 16 + o o 7 9 o o o 7 11 o o o 8 17 - o o 8 17 o o o 8 14 - o o 8 14 o o o 9 15 o o o 9 15 + o o 9 16 o o o 9 16 + o o 10 12 - - o 10 12 o - o 10 19 - - o 10 19 o - o 11 18 o + o 11 18 + + o 11 13 o + o 11 13 + + o 12 17 o + o 13 16 o - o 14 19 o o o 15 18 o o o 16 17 - + + 16 17 o + + 18 19 - o o 18 19 o o o " + }, + { + "local_env": "P-62m\nPd (1a) [Sn]12[Pr@]34[Sn]5[Pr@@]61[Sn]1[Pd]7825[Sn]3[Pr@]1([Sn]47)[Sn]68\nPd (2d) [Sn@@]123[Pr@]45[Pr]672[Pr]2893[Pd]3%10%111[Pr]142[Pr]25([Sn@]831)[Sn@]6%10[Pr]79%112\nPr (3f) [Sn]1[Pd]2[Sn][Pd]345[Pr]672([Pd]1[Sn]3)[Pd]([Sn]7[Pd]6[Sn]4)[Sn]5\nSn (3g) [Pr]1234[Pr]567[Sn]81[Pd]193[Pr]3%10%11[Pr]%12%132[Pd]245[Pr]46%12[Pd]53%13[Sn]92[Pd]278[Sn]1%10[Pr]%11452", + "composition": "Pd3Pr3Sn3", + "cif_symmetrized": "data_PrSnPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural PrSnPd\n_chemical_formula_sum 'Pr3 Sn3 Pd3'\n_cell_volume 214.37\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.25 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSnPd\n_chemical_formula_sum 'Pr3 Sn3 Pd3'\n_cell_volume 214.37\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.0 0.59 0.0 1.0\n Pr Pr7 1 0.41 0.41 0.0 1.0\n Pr Pr8 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Pd Pd0 1 0.67 0.33 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n Pd Pd2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pr\nPr 1 4.0\nPr 2 4.0 1 154\nSn 2 3.3 3 100 1 141\nSn 1 3.3 2 55 4 -91\nSn 3 3.3 5 24 2 159\nPd 4 2.9 6 30 3 -39\nPd 5 2.8 6 54 2 71\nPd 5 2.9 4 30 2 -112", + "mbid": "mb-log-kvrh-04575", + "atom_sequences": "Pr Pr Pr Sn Sn Sn Pd Pd Pd", + "atom_sequences_plusplus": "Pr Pr Pr Sn Sn Sn Pd Pd Pd 7.7 7.7 4.17 90 90 120", + "crystal_text_llm": "7.7 7.7 4.2\n90 90 119\nPr\n0.00 0.59 0.00\nPr\n0.41 0.41 0.00\nPr\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nPd\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", + "slices": "Pr Pr Pr Sn Sn Sn Pd Pd Pd 0 6 - o - 0 6 - o o 0 3 - o - 0 3 - o o 0 7 o + o 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 8 o o - 0 8 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 8 o o - 1 8 o o o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 6 o o - 2 6 o o o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 + o - 2 4 + o o 2 7 + o o 3 8 o o o 3 6 o o o 3 7 + + o 3 7 + + + 3 5 + + o 3 4 + + o 4 6 - o o 4 7 o o o 4 7 o o + 4 5 o o o 4 8 o o o 5 7 o o o 5 7 o o + 5 8 o - o 5 6 o o o " + }, + { + "local_env": "Pnma\nSn (4c) [Ca]1[Ca][Sn]2([Ca]1)[Ca][Ca][Ca]2.[Ca].[Ca].[Ca]\nCa (4c) [Ca][Sn@]12[Ca][Sn][Ca][Sn@]([Ca]1)([Ca]2)[Ca].[Ca][Sn][Ca].[Ca]\nCa (4c) [Sn]1[Ca][Sn]2[Ca][Sn]3[Ca][Sn@@]4([Ca]1)[Ca][Sn@]([Ca]2)([Ca]4)[Ca]3.[Ca]", + "composition": "Ca8Sn4", + "cif_symmetrized": "data_Ca2Sn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.92\n_cell_length_b 5.08\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ca2Sn\n_chemical_formula_sum 'Ca8 Sn4'\n_cell_volume 387.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.18 1.0\n Ca Ca1 4 0.16 0.25 0.57 1.0\n Sn Sn2 4 0.25 0.25 0.89 1.0\n", + "cif_p1": "data_Ca2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 7.92\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Sn\n_chemical_formula_sum 'Ca8 Sn4'\n_cell_volume 387.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.34 0.93 1.0\n Ca Ca1 1 0.25 0.66 0.07 1.0\n Ca Ca2 1 0.75 0.84 0.57 1.0\n Ca Ca3 1 0.25 0.16 0.43 1.0\n Ca Ca4 1 0.75 0.48 0.32 1.0\n Ca Ca5 1 0.25 0.52 0.68 1.0\n Ca Ca6 1 0.75 0.98 0.18 1.0\n Ca Ca7 1 0.25 0.02 0.82 1.0\n Sn Sn8 1 0.75 0.75 0.89 1.0\n Sn Sn9 1 0.25 0.25 0.11 1.0\n Sn Sn10 1 0.75 0.25 0.61 1.0\n Sn Sn11 1 0.25 0.75 0.39 1.0\n", + "zmatrix": "Ca\nCa 1 9.0\nCa 1 5.3 2 36\nCa 2 5.3 1 36 3 -180\nCa 4 3.7 2 46 3 -43\nCa 3 3.7 1 46 4 43\nCa 2 3.7 3 43 5 -110\nCa 1 3.7 4 43 6 110\nSn 3 3.2 1 36 6 108\nSn 4 3.2 2 36 5 -108\nSn 4 3.2 1 27 5 40\nSn 3 3.2 2 27 6 -40", + "mbid": "mb-log-kvrh-04577", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn 5.08 7.92 9.62 90 90 90", + "crystal_text_llm": "5.1 7.9 9.6\n90 90 90\nCa\n0.75 0.34 0.93\nCa\n0.25 0.66 0.07\nCa\n0.75 0.84 0.57\nCa\n0.25 0.16 0.43\nCa\n0.75 0.48 0.32\nCa\n0.25 0.52 0.68\nCa\n0.75 0.98 0.18\nCa\n0.25 0.02 0.82\nSn\n0.75 0.75 0.89\nSn\n0.25 0.25 0.11\nSn\n0.75 0.25 0.61\nSn\n0.25 0.75 0.39", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn 0 7 o o o 0 7 + o o 0 9 o o + 0 9 + o + 0 5 o o o 0 5 + o o 0 1 o o + 0 1 + o + 0 10 o o o 0 6 o - + 0 8 o o o 0 4 o o + 1 4 - o o 1 4 o o o 1 8 - o - 1 8 o o - 1 6 - o o 1 6 o o o 1 5 o o - 1 9 o o o 1 7 o + - 1 11 o o o 2 11 o o o 2 11 + o o 2 5 o o o 2 5 + o o 2 3 o + o 2 3 + + o 2 7 o + o 2 7 + + o 2 4 o o o 2 8 o o o 2 6 o o o 2 10 o + o 3 6 - - o 3 6 o - o 3 4 - o o 3 4 o o o 3 10 - o o 3 10 o o o 3 11 o - o 3 7 o o o 3 9 o o o 3 5 o o o 4 9 o o o 4 9 + o o 4 11 o o o 4 11 + o o 4 6 o - o 4 6 o o o 4 10 o o o 5 10 - o o 5 10 o o o 5 8 - o o 5 8 o o o 5 7 o o o 5 7 o + o 5 11 o o o 6 11 o o o 6 11 + o o 6 9 o + o 6 9 + + o 6 8 o o - 7 8 - - o 7 8 o - o 7 10 - o o 7 10 o o o 7 9 o o + " + }, + { + "local_env": "I4/mcm\nCs (2a) F[Cs].[F].[F].[F].[F].[F].[F].[F]\nH (2d) [F].F\nF (4h) F", + "composition": "Cs2F4H2", + "cif_symmetrized": "data_CsHF2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.24\n_cell_length_b 6.24\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural CsHF2\n_chemical_formula_sum 'Cs4 H4 F8'\n_cell_volume 308.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.25 1.0\n H H1 4 0.0 0.5 0.0 1.0\n F F2 8 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_CsHF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 5.93\n_cell_angle_alpha 96.12\n_cell_angle_beta 116.53\n_cell_angle_gamma 116.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHF2\n_chemical_formula_sum 'Cs2 H2 F4'\n_cell_volume 154.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.0 0.75 0.75 1.0\n Cs Cs7 1 0.0 0.25 0.25 1.0\n H H0 1 0.5 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.5 1.0\n F F2 1 0.24 0.37 0.87 1.0\n F F3 1 0.5 0.87 0.63 1.0\n F F4 1 0.76 0.63 0.13 1.0\n F F5 1 0.5 0.13 0.37 1.0\n", + "zmatrix": "Cs\nCs 1 4.0\nH 2 3.7 1 122\nH 2 3.7 3 73 1 -118\nF 2 3.1 1 51 4 20\nF 1 3.1 2 51 5 90\nF 3 1.2 6 90 2 -145\nF 4 1.2 2 53 3 0", + "mbid": "mb-log-kvrh-04591", + "atom_sequences": "Cs Cs H H F F F F", + "atom_sequences_plusplus": "Cs Cs H H F F F F 5.93 5.93 5.93 96 116 116", + "crystal_text_llm": "5.9 5.9 5.9\n96 116 116\nCs\n0.00 0.75 0.75\nCs\n0.00 0.25 0.25\nH\n0.50 0.50 0.00\nH\n0.50 0.00 0.50\nF\n0.24 0.37 0.87\nF\n0.50 0.87 0.63\nF\n0.76 0.63 0.13\nF\n0.50 0.13 0.37", + "slices": "Cs Cs H H F F F F 0 7 - o o 0 7 o + + 0 6 - o o 0 6 - o + 0 2 - o o 0 2 - o + 0 2 o o + 0 2 o + + 0 3 - o o 0 3 - + o 0 3 o + o 0 3 o + + 0 4 o + o 0 4 o o o 0 5 - o o 0 5 o o o 1 3 - o - 1 3 - o o 1 3 o o o 1 3 o + o 1 5 - - - 1 5 o o o 1 7 - o o 1 7 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 2 o o + 1 6 - o o 1 6 - - o 1 4 o o - 1 4 o o o 2 4 o o - 2 6 o o o 3 7 o o o 3 5 o - o " + }, + { + "local_env": "I4/mmm\nTi (1a) [H].[H].[TiH6]\nH (2d) [TiH].[TiH].[TiH2].[TiH3]", + "composition": "H2Ti", + "cif_symmetrized": "data_TiH2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TiH2\n_chemical_formula_sum 'Ti2 H4'\n_cell_volume 43.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n H H1 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_TiH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 3.1\n_cell_angle_alpha 93.69\n_cell_angle_beta 117.89\n_cell_angle_gamma 117.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiH2\n_chemical_formula_sum 'Ti1 H2'\n_cell_volume 21.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n H H1 1 0.5 0.25 0.75 1.0\n H H2 1 0.5 0.75 0.25 1.0\n", + "zmatrix": "Ti\nH 1 1.9\nH 1 1.9 2 72", + "mbid": "mb-log-kvrh-04603", + "atom_sequences": "Ti H H", + "atom_sequences_plusplus": "Ti H H 3.1 3.1 3.1 93 117 117", + "crystal_text_llm": "3.1 3.1 3.1\n93 117 117\nTi\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", + "slices": "Ti H H 0 2 - - - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 1 2 + o + " + }, + { + "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) O=[Si]\nO (4c) [Ca]O[Si]1[Ca][Ca]1\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [O][Si]", + "composition": "Ca8O16Si4", + "cif_symmetrized": "data_Ca2SiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.34\n_cell_length_b 6.81\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 395.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.0 1.0\n Ca Ca1 4 0.22 0.25 0.51 1.0\n Si Si2 4 0.1 0.75 0.57 1.0\n O O3 8 0.16 0.56 0.7 1.0\n O O4 4 0.04 0.25 0.3 1.0\n O O5 4 0.09 0.75 0.25 1.0\n", + "cif_p1": "data_Ca2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.81\n_cell_length_c 11.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 395.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca20 1 0.49 0.75 0.22 1.0\n Ca Ca21 1 0.99 0.25 0.28 1.0\n Ca Ca22 1 0.51 0.25 0.78 1.0\n Ca Ca23 1 0.01 0.75 0.72 1.0\n Ca Ca24 1 0.5 0.5 0.5 1.0\n Ca Ca25 1 0.0 0.5 0.0 1.0\n Ca Ca26 1 0.5 0.0 0.5 1.0\n Ca Ca27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.2 0.44 0.66 1.0\n O O1 1 0.7 0.56 0.84 1.0\n O O2 1 0.8 0.94 0.34 1.0\n O O3 1 0.3 0.06 0.16 1.0\n O O4 1 0.8 0.56 0.34 1.0\n O O5 1 0.3 0.44 0.16 1.0\n O O6 1 0.2 0.06 0.66 1.0\n O O7 1 0.7 0.94 0.84 1.0\n O O8 1 0.8 0.75 0.54 1.0\n O O9 1 0.3 0.25 0.96 1.0\n O O10 1 0.2 0.25 0.46 1.0\n O O11 1 0.7 0.75 0.04 1.0\n O O12 1 0.25 0.75 0.91 1.0\n O O13 1 0.75 0.25 0.59 1.0\n O O14 1 0.75 0.25 0.09 1.0\n O O15 1 0.25 0.75 0.41 1.0\n", + "zmatrix": "Ca\nCa 1 4.3\nCa 2 6.2 1 85\nCa 3 4.3 1 59 2 180\nCa 1 3.6 3 0 2 1\nCa 1 3.9 5 111 2 87\nCa 5 3.4 3 62 2 44\nCa 6 3.4 1 116 7 -22\nSi 5 3.0 1 54 2 71\nSi 6 3.0 8 55 2 6\nSi 5 3.0 7 55 3 -64\nSi 4 3.6 3 55 5 -109\nO 11 1.7 4 30 5 49\nO 12 1.7 3 30 13 -120\nO 9 1.7 1 53 5 -130\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -49\nO 10 1.7 1 30 6 -49\nO 11 1.7 7 54 3 -56\nO 12 1.7 14 106 4 -95\nO 9 1.7 5 51 17 -170\nO 3 2.3 14 87 13 -101\nO 11 1.7 5 51 7 -56\nO 1 2.3 18 87 15 109\nO 12 1.6 4 37 14 -127\nO 5 2.4 7 44 3 50\nO 10 1.6 2 37 16 -127\nO 5 2.4 1 43 21 93", + "mbid": "mb-log-kvrh-04606", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 5.12 6.81 11.34 90 90 90", + "crystal_text_llm": "5.1 6.8 11.3\n90 90 90\nCa\n0.49 0.75 0.22\nCa\n0.99 0.25 0.28\nCa\n0.51 0.25 0.78\nCa\n0.01 0.75 0.72\nCa\n0.50 0.50 0.50\nCa\n0.00 0.50 0.00\nCa\n0.50 0.00 0.50\nCa\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.20 0.44 0.66\nO\n0.70 0.56 0.84\nO\n0.80 0.94 0.34\nO\n0.30 0.06 0.16\nO\n0.80 0.56 0.34\nO\n0.30 0.44 0.16\nO\n0.20 0.06 0.66\nO\n0.70 0.94 0.84\nO\n0.80 0.75 0.54\nO\n0.30 0.25 0.96\nO\n0.20 0.25 0.46\nO\n0.70 0.75 0.04\nO\n0.25 0.75 0.91\nO\n0.75 0.25 0.59\nO\n0.75 0.25 0.09\nO\n0.25 0.75 0.41", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 0 17 o o o 0 15 o + o 0 27 o o o 0 16 o o o 0 23 o o o 0 14 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 22 + o o 2 18 o o o 2 12 o o o 2 21 o o o 2 19 o - o 2 25 o o o 2 13 o o o 3 13 - o o 3 20 - o o 3 19 - o o 3 12 o o o 3 18 o + o 3 24 o o o 4 22 o o o 4 12 o o o 4 27 o o o 4 25 o o o 4 16 o o o 4 20 o o o 5 26 - o o 5 13 - o - 5 23 - o o 5 21 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 22 o o o 6 18 o o o 6 14 o - o 6 20 o - o 6 25 o o o 7 19 - - - 7 23 - - o 7 26 - o o 7 24 o - - 7 21 o o - 7 15 o o o 8 16 o o o 8 14 o o o 8 20 o o o 8 27 + o o 9 15 o o o 9 21 o o - 9 17 o o o 9 26 o o o 10 25 - o o 10 18 o o o 10 22 o o o 10 12 o o o 11 24 o o o 11 13 o o o 11 19 o o o 11 23 o o + " + }, + { + "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", + "composition": "K8O16S4", + "cif_symmetrized": "data_K2SO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.6\n_cell_length_b 5.87\n_cell_length_c 10.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural K2SO4\n_chemical_formula_sum 'K8 S4 O16'\n_cell_volume 457.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 0.7 1.0\n K K1 4 0.17 0.25 0.91 1.0\n S S2 4 0.23 0.25 0.58 1.0\n O O3 8 0.2 0.54 0.15 1.0\n O O4 4 0.04 0.25 0.58 1.0\n O O5 4 0.2 0.75 0.94 1.0\n", + "cif_p1": "data_K2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 7.6\n_cell_length_c 10.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SO4\n_chemical_formula_sum 'K8 S4 O16'\n_cell_volume 457.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K20 1 0.75 0.51 0.2 1.0\n K K21 1 0.25 0.49 0.8 1.0\n K K22 1 0.75 0.01 0.3 1.0\n K K23 1 0.25 0.99 0.7 1.0\n K K24 1 0.25 0.17 0.09 1.0\n K K25 1 0.75 0.83 0.91 1.0\n K K26 1 0.25 0.67 0.41 1.0\n K K27 1 0.75 0.33 0.59 1.0\n S S16 1 0.25 0.73 0.08 1.0\n S S17 1 0.75 0.27 0.92 1.0\n S S18 1 0.25 0.23 0.42 1.0\n S S19 1 0.75 0.77 0.58 1.0\n O O0 1 0.96 0.2 0.85 1.0\n O O1 1 0.46 0.8 0.15 1.0\n O O2 1 0.54 0.7 0.65 1.0\n O O3 1 0.04 0.3 0.35 1.0\n O O4 1 0.04 0.8 0.15 1.0\n O O5 1 0.54 0.2 0.85 1.0\n O O6 1 0.46 0.3 0.35 1.0\n O O7 1 0.96 0.7 0.65 1.0\n O O8 1 0.25 0.8 0.94 1.0\n O O9 1 0.75 0.2 0.06 1.0\n O O10 1 0.25 0.3 0.56 1.0\n O O11 1 0.75 0.7 0.44 1.0\n O O12 1 0.75 0.96 0.58 1.0\n O O13 1 0.25 0.04 0.42 1.0\n O O14 1 0.75 0.46 0.92 1.0\n O O15 1 0.25 0.54 0.08 1.0\n", + "zmatrix": "K\nK 1 6.8\nK 1 3.9 2 76\nK 2 3.9 1 76 3 -180\nK 3 3.9 1 63 2 95\nK 4 3.9 2 63 1 -95\nK 4 3.8 1 25 2 -72\nK 3 3.8 2 25 1 72\nS 7 3.4 1 59 5 -69\nS 8 3.4 2 59 6 69\nS 7 3.4 5 42 8 -44\nS 8 3.4 6 42 7 44\nO 10 1.5 8 65 2 -178\nO 9 1.5 1 48 7 77\nO 12 1.5 2 12 4 -21\nO 11 1.5 5 65 7 64\nO 9 1.5 14 109 7 49\nO 10 1.5 13 109 2 51\nO 11 1.5 16 109 1 -5\nO 12 1.5 15 109 6 49\nO 2 2.8 4 47 6 59\nO 1 2.8 3 47 5 -59\nO 11 1.5 16 109 19 119\nO 12 1.5 20 109 15 -119\nO 12 1.5 15 110 20 -121\nO 11 1.5 16 110 19 -121\nO 10 1.5 13 110 18 -121\nO 9 1.5 14 110 17 -121", + "mbid": "mb-log-kvrh-04619", + "atom_sequences": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O 5.87 7.6 10.26 90 90 90", + "crystal_text_llm": "5.9 7.6 10.3\n90 90 90\nK\n0.75 0.51 0.20\nK\n0.25 0.49 0.80\nK\n0.75 0.01 0.30\nK\n0.25 0.99 0.70\nK\n0.25 0.17 0.09\nK\n0.75 0.83 0.91\nK\n0.25 0.67 0.41\nK\n0.75 0.33 0.59\nS\n0.25 0.73 0.08\nS\n0.75 0.27 0.92\nS\n0.25 0.23 0.42\nS\n0.75 0.77 0.58\nO\n0.96 0.20 0.85\nO\n0.46 0.80 0.15\nO\n0.54 0.70 0.65\nO\n0.04 0.30 0.35\nO\n0.04 0.80 0.15\nO\n0.54 0.20 0.85\nO\n0.46 0.30 0.35\nO\n0.96 0.70 0.65\nO\n0.25 0.80 0.94\nO\n0.75 0.20 0.06\nO\n0.25 0.30 0.56\nO\n0.75 0.70 0.44\nO\n0.75 0.96 0.58\nO\n0.25 0.04 0.42\nO\n0.75 0.46 0.92\nO\n0.25 0.54 0.08", + "slices": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O 0 18 o o o 0 27 o o o 0 27 + o o 0 13 o o o 0 21 o o o 0 26 o o - 0 15 + o o 0 16 + o o 0 23 o o o 1 26 - o o 1 26 o o o 1 12 - o o 1 19 - o o 1 22 o o o 1 17 o o o 1 14 o o o 1 27 o o + 1 20 o o o 2 13 o - o 2 25 o o o 2 25 + o o 2 18 o o o 2 16 + - o 2 24 o - o 2 23 o - o 2 21 o o o 2 15 + o o 3 24 - o o 3 24 o o o 3 19 - o o 3 12 - + o 3 14 o o o 3 20 o o o 3 25 o + o 3 22 o + o 3 17 o + o 4 16 o - o 4 21 - o o 4 21 o o o 4 12 - o - 4 9 - o - 4 9 o o - 4 15 o o o 4 8 o - o 4 20 o - - 4 25 o o o 4 13 o - o 4 27 o o o 4 17 o o - 4 18 o o o 4 10 o o o 5 14 o o o 5 13 o o + 5 8 o o + 5 8 + o + 5 20 o o o 5 20 + o o 5 17 o + o 5 19 o o o 5 11 o o o 5 16 + o + 5 26 o o o 5 12 o + o 5 24 o o o 5 21 o + + 5 9 o + o 6 15 o o o 6 16 o o o 6 23 - o o 6 23 o o o 6 19 - o o 6 11 - o o 6 11 o o o 6 27 o o o 6 18 o o o 6 22 o o o 6 10 o o o 6 13 o o o 6 8 o o o 6 25 o + o 6 14 o o o 7 22 o o o 7 22 + o o 7 18 o o o 7 10 o o o 7 10 + o o 7 17 o o o 7 14 o o o 7 15 + o o 7 24 o - o 7 12 o o o 7 9 o o o 7 23 o o o 7 11 o o o 7 26 o o o 7 19 o o o 8 16 o o o 8 27 o o o 8 20 o o - 8 13 o o o 9 17 o o o 9 12 o o o 9 21 o o + 9 26 o o o 10 15 o o o 10 25 o o o 10 18 o o o 10 22 o o o 11 14 o o o 11 23 o o o 11 19 o o o 11 24 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Co]O[Co].[Co].[Co]\nO (2c) O=[Co]\nCo (2c) [O][Co]([O])([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O]", + "composition": "Co2K2O4", + "cif_symmetrized": "data_KCoO2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 119.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Co Co1 2 0.0 0.5 0.91 1.0\n O O2 2 0.0 0.0 0.0 1.0\n O O3 2 0.0 0.5 0.69 1.0\n", + "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 119.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.75 0.75 0.34 1.0\n K K5 1 0.25 0.25 0.66 1.0\n Co Co6 1 0.75 0.75 0.91 1.0\n Co Co7 1 0.25 0.25 0.09 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O2 1 0.75 0.75 0.69 1.0\n O O3 1 0.25 0.25 0.31 1.0\n", + "zmatrix": "K\nK 1 3.7\nCo 2 3.4 1 79\nCo 1 3.4 2 79 3 180\nO 4 2.1 1 71 2 136\nO 4 2.1 5 83 1 -73\nO 3 1.7 2 54 1 0\nO 4 1.7 1 54 2 0", + "mbid": "mb-log-kvrh-04628", + "atom_sequences": "K K Co Co O O O O", + "atom_sequences_plusplus": "K K Co Co O O O O 3.86 3.86 8.03 90 90 90", + "crystal_text_llm": "3.9 3.9 8.0\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCo\n0.75 0.75 0.91\nCo\n0.25 0.25 0.09\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00\nO\n0.75 0.75 0.69\nO\n0.25 0.25 0.31", + "slices": "K K Co Co O O O O 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o + 1 5 o o + 1 4 o - + 1 4 o o + 1 7 o o o 2 4 o o + 2 4 + o + 2 5 o o + 2 5 o + + 2 6 o o o 3 5 - o o 3 5 o o o 3 4 o - o 3 4 o o o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sm]345[Sm]671[Sm@]15[Sm@@]58[Sm@]94[Sm]423[Sm@]26[Sm@]37[Sm@]18[Sm@@]13[Sm@]42[Sm@]591\nN (1b) [Sm]1234[Sm@]56[Sm@]71[Sm@]13[Sm]346[N@@]25[Sm@@]713\nSm (3c) [N][Sm][N]", + "composition": "InNSm3", + "cif_symmetrized": "data_Sm3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sm3InN\n_chemical_formula_sum 'Sm3 In1 N1'\n_cell_volume 121.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sm3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3InN\n_chemical_formula_sum 'Sm3 In1 N1'\n_cell_volume 121.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.5 0.5 0.0 1.0\n Sm Sm3 1 0.0 0.5 0.5 1.0\n Sm Sm4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 3.5\nSm 1 3.5 2 60\nIn 1 3.5 2 60 3 71\nN 1 2.5 2 45 3 -55", + "mbid": "mb-log-kvrh-04632", + "atom_sequences": "Sm Sm Sm In N", + "atom_sequences_plusplus": "Sm Sm Sm In N 4.96 4.96 4.96 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nSm\n0.50 0.50 0.00\nSm\n0.00 0.50 0.50\nSm\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Sm Sm Sm In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P2_1/c\nAg (4e) [O][Ag]([O])[O].[O].[O]\nAg (4e) [O][Ag][O].[O].[O].[O].[O]\nSe (4e) [O][Se][O].[O]\nO (4e) [Se]O[Ag]\nO (4e) [Se]O[Ag].[Ag]\nO (4e) [Se]O[Ag].[Ag]", + "composition": "Ag8O12Se4", + "cif_symmetrized": "data_Ag2SeO3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.01\n_cell_length_b 10.2\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ag2SeO3\n_chemical_formula_sum 'Ag8 Se4 O12'\n_cell_volume 379.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.27 0.75 0.88 1.0\n Ag Ag1 4 0.27 0.06 0.89 1.0\n Se Se2 4 0.26 0.11 0.35 1.0\n O O3 4 0.2 0.24 0.21 1.0\n O O4 4 0.23 0.52 0.69 1.0\n O O5 4 0.39 0.62 0.13 1.0\n", + "cif_p1": "data_Ag2SeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 7.44\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 86.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SeO3\n_chemical_formula_sum 'Ag8 Se4 O12'\n_cell_volume 379.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag16 1 0.27 0.11 0.94 1.0\n Ag Ag17 1 0.27 0.61 0.56 1.0\n Ag Ag18 1 0.73 0.89 0.06 1.0\n Ag Ag19 1 0.73 0.39 0.44 1.0\n Ag Ag20 1 0.73 0.38 0.75 1.0\n Ag Ag21 1 0.27 0.12 0.25 1.0\n Ag Ag22 1 0.27 0.62 0.25 1.0\n Ag Ag23 1 0.73 0.88 0.75 1.0\n Se Se12 1 0.26 0.15 0.61 1.0\n Se Se13 1 0.74 0.85 0.39 1.0\n Se Se14 1 0.74 0.35 0.11 1.0\n Se Se15 1 0.26 0.65 0.89 1.0\n O O0 1 0.2 0.79 0.76 1.0\n O O1 1 0.8 0.71 0.26 1.0\n O O2 1 0.8 0.21 0.24 1.0\n O O3 1 0.2 0.29 0.74 1.0\n O O4 1 0.23 0.81 0.02 1.0\n O O5 1 0.77 0.69 0.52 1.0\n O O6 1 0.77 0.19 0.98 1.0\n O O7 1 0.61 0.13 0.62 1.0\n O O8 1 0.61 0.63 0.88 1.0\n O O9 1 0.39 0.87 0.38 1.0\n O O10 1 0.39 0.37 0.12 1.0\n O O11 1 0.23 0.31 0.48 1.0\n", + "zmatrix": "Ag\nAg 1 5.3\nAg 2 6.0 1 150\nAg 2 3.0 3 62 1 0\nAg 4 3.2 2 65 1 -35\nAg 4 3.6 2 92 5 122\nAg 2 3.2 4 65 3 35\nAg 2 3.6 5 64 4 -109\nSe 5 3.3 1 58 2 -49\nSe 7 3.3 3 58 4 49\nSe 7 3.3 6 56 4 72\nSe 5 3.3 8 56 2 -72\nO 12 1.7 2 42 8 67\nO 10 1.7 3 42 7 67\nO 11 1.7 4 42 6 -67\nO 9 1.7 1 42 5 -67\nO 3 2.6 7 48 14 176\nO 10 1.7 4 41 2 67\nO 1 2.6 5 48 16 -176\nO 9 1.8 5 44 16 -156\nO 12 1.8 5 42 8 -45\nO 10 1.8 7 44 14 156\nO 11 1.8 7 42 6 45\nO 9 1.7 2 41 4 -67", + "mbid": "mb-log-kvrh-04636", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O 5.01 7.44 10.2 90 90 86", + "crystal_text_llm": "5.0 7.4 10.2\n90 90 86\nAg\n0.27 0.11 0.94\nAg\n0.27 0.61 0.56\nAg\n0.73 0.89 0.06\nAg\n0.73 0.39 0.44\nAg\n0.73 0.38 0.75\nAg\n0.27 0.12 0.25\nAg\n0.27 0.62 0.25\nAg\n0.73 0.88 0.75\nSe\n0.26 0.15 0.61\nSe\n0.74 0.85 0.39\nSe\n0.74 0.35 0.11\nSe\n0.26 0.65 0.89\nO\n0.20 0.79 0.76\nO\n0.80 0.71 0.26\nO\n0.80 0.21 0.24\nO\n0.20 0.29 0.74\nO\n0.23 0.81 0.02\nO\n0.77 0.69 0.52\nO\n0.77 0.19 0.98\nO\n0.61 0.13 0.62\nO\n0.61 0.63 0.88\nO\n0.39 0.87 0.38\nO\n0.39 0.37 0.12\nO\n0.23 0.31 0.48", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O 0 16 o - + 0 15 o o o 0 18 - o o 0 18 o o o 0 22 o o + 1 23 o o o 1 17 - o o 1 17 o o o 1 12 o o o 1 21 o o o 2 16 o o o 2 16 + o o 2 20 o o - 2 13 o o o 2 18 o + - 3 23 o o o 3 23 + o o 3 19 o o o 3 14 o o o 3 17 o o o 4 19 o o o 4 15 o o o 4 15 + o o 4 20 o o o 4 18 o o o 5 14 - o o 5 14 o o o 5 23 o o o 5 21 o - o 5 22 o o o 6 16 o o o 6 13 - o o 6 13 o o o 6 22 o o o 6 21 o o o 7 20 o o o 7 12 o o o 7 12 + o o 7 19 o + o 7 17 o o o 8 23 o o o 8 15 o o o 8 19 o o o 9 21 o o o 9 13 o o o 9 17 o o o 10 22 o o o 10 18 o o - 10 14 o o o 11 12 o o o 11 16 o o + 11 20 o o o " + }, + { + "local_env": "Pmmn\nGe (2a) [Cu]1234[Cu]567[Cu@]83[Cu@@]39[Cu@]%102[Cu@@]21[Cu@@]16[Cu@]67[Cu@@]83[Cu@]39[Cu]7%102[Ge@@]45[Cu]1637\nCu (2b) [Cu@@]123[Cu@@]45[Ge@@]61[Cu]178[Ge@]95[Cu]5%10%11[Ge@@]24[Cu]245[Ge@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431\nCu (4e) [Cu]12[Cu@]34[Cu@@]56[Ge@]73[Cu]381[Cu]1[Ge@]96[Cu@]6%10[Cu]%11%122[Ge@]45[Cu]786%12[Ge@@]3%11[Cu@@]19%10", + "composition": "Cu6Ge2", + "cif_symmetrized": "data_Cu3Ge\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.23\n_cell_length_b 5.31\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural Cu3Ge\n_chemical_formula_sum 'Cu6 Ge2'\n_cell_volume 102.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.25 0.67 1.0\n Cu Cu1 2 0.0 0.5 0.17 1.0\n Ge Ge2 2 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_Cu3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.23\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ge\n_chemical_formula_sum 'Cu6 Ge2'\n_cell_volume 102.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.17 0.75 0.25 1.0\n Cu Cu1 1 0.83 0.25 0.75 1.0\n Cu Cu2 1 0.33 0.25 0.5 1.0\n Cu Cu3 1 0.33 0.25 1.0 1.0\n Cu Cu4 1 0.67 0.75 0.5 1.0\n Cu Cu5 1 0.67 0.75 0.0 1.0\n Ge Ge6 1 0.83 0.25 0.25 1.0\n Ge Ge7 1 0.17 0.75 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.5\nCu 1 2.6 2 30\nCu 2 2.6 3 61 1 110\nCu 3 2.6 2 60 1 0\nCu 1 2.6 5 61 3 -110\nGe 6 2.6 5 59 3 -55\nGe 4 2.6 3 59 5 55", + "mbid": "mb-log-kvrh-04639", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Ge Ge 4.55 4.23 5.31 90 90 90", + "crystal_text_llm": "4.6 4.2 5.3\n90 90 90\nCu\n0.17 0.75 0.25\nCu\n0.83 0.25 0.75\nCu\n0.33 0.25 0.50\nCu\n0.33 0.25 1.00\nCu\n0.67 0.75 0.50\nCu\n0.67 0.75 0.00\nGe\n0.83 0.25 0.25\nGe\n0.17 0.75 0.75", + "slices": "Cu Cu Cu Cu Cu Cu Ge Ge 0 6 - o o 0 6 - + o 0 5 - o o 0 5 o o o 0 4 - o o 0 4 o o o 0 3 o o - 0 3 o + - 0 2 o o o 0 2 o + o 0 7 o o - 0 7 o o o 1 4 o - o 1 4 o o o 1 5 o - + 1 5 o o + 1 6 o o o 1 6 o o + 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 1 7 + - o 1 7 + o o 2 7 o - o 2 7 o o o 2 6 - o o 2 6 o o o 2 4 o - o 2 4 o o o 2 3 o o - 2 3 o o o 3 7 o - o 3 7 o o o 3 6 - o + 3 6 o o + 3 5 o - + 3 5 o o + 4 7 o o o 4 7 + o o 4 6 o o o 4 6 o + o 4 5 o o o 4 5 o o + 5 7 o o - 5 7 + o - 5 6 o o o 5 6 o + o " + }, + { + "local_env": "R-3\nMg (1a) F[Mg]F.[F].[F].[F].[F]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (6f) F[Mg].[Pb]", + "composition": "F6MgPb", + "cif_symmetrized": "data_MgPbF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 14.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPbF6\n_chemical_formula_sum 'Mg3 Pb3 F18'\n_cell_volume 350.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.0 0.0 1.0\n Pb Pb1 3 -0.0 0.0 0.5 1.0\n F F2 18 0.01 0.38 0.75 1.0\n", + "cif_p1": "data_MgPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 55.4\n_cell_angle_beta 55.4\n_cell_angle_gamma 55.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbF6\n_chemical_formula_sum 'Mg1 Pb1 F6'\n_cell_volume 116.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", + "zmatrix": "Mg\nPb 1 7.2\nF 2 2.1 1 54\nF 2 2.1 3 89 1 45\nF 2 2.1 3 91 4 91\nF 2 2.1 5 89 3 -91\nF 2 2.1 5 89 6 -89\nF 2 2.1 4 89 3 89", + "mbid": "mb-log-kvrh-04649", + "atom_sequences": "Mg Pb F F F F F F", + "atom_sequences_plusplus": "Mg Pb F F F F F F 5.7 5.7 5.7 55 55 55", + "crystal_text_llm": "5.7 5.7 5.7\n55 55 55\nMg\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", + "slices": "Mg Pb F F F F F F 0 6 - - o 0 5 - o - 0 7 - o o 0 4 o - - 0 3 o - o 0 2 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 7 o o o 1 5 o o o 1 6 o o o " + }, + { + "local_env": "P6_3mc\nDy (2a) [Dy]12[Ag]3[Sn@]45[Ag]2[Sn@@]26[Ag]1[Sn@@]13[Dy]3752[Ag]254[Sn]4[Ag]867[Dy]6754[Ag]13([Sn]26)[Sn]87\nSn (2b) [Dy]12[Dy@]34[Ag]561[Dy]1[Dy@]75[Ag@@]54[Sn@]46[Ag]623[Dy]2[Dy@]56[Ag]1742\nAg (2b) [Dy]12[Dy@]34[Sn@@]51[Dy]1[Dy]6[Sn@@]74[Ag]4856[Sn@]23[Dy]2[Dy@]74[Sn@]182", + "composition": "Ag2Dy2Sn2", + "cif_symmetrized": "data_DyAgSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural DyAgSn\n_chemical_formula_sum 'Dy2 Ag2 Sn2'\n_cell_volume 144.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.23 1.0\n Ag Ag1 2 0.33 0.67 0.04 1.0\n Sn Sn2 2 0.33 0.67 0.45 1.0\n", + "cif_p1": "data_DyAgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAgSn\n_chemical_formula_sum 'Dy2 Ag2 Sn2'\n_cell_volume 144.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.73 1.0\n Dy Dy5 1 0.0 0.0 0.23 1.0\n Ag Ag0 1 0.67 0.33 0.54 1.0\n Ag Ag1 1 0.33 0.67 0.04 1.0\n Sn Sn2 1 0.33 0.67 0.45 1.0\n Sn Sn3 1 0.67 0.33 0.95 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nAg 1 3.1 2 63\nAg 2 3.1 3 87 1 129\nSn 3 2.8 4 40 2 -97\nSn 3 3.0 1 63 5 117", + "mbid": "mb-log-kvrh-04652", + "atom_sequences": "Dy Dy Ag Ag Sn Sn", + "atom_sequences_plusplus": "Dy Dy Ag Ag Sn Sn 4.75 4.75 7.42 90 90 120", + "crystal_text_llm": "4.7 4.7 7.4\n90 90 119\nDy\n0.00 0.00 0.73\nDy\n0.00 0.00 0.23\nAg\n0.67 0.33 0.54\nAg\n0.33 0.67 0.04\nSn\n0.33 0.67 0.45\nSn\n0.67 0.33 0.95", + "slices": "Dy Dy Ag Ag Sn Sn 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - + 0 3 o - + 0 3 o o + 0 2 - o o 0 2 - - o 0 2 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o - o 1 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 2 - o o 1 2 - - o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o o 3 5 - o - 3 5 o o - 3 5 o + - 3 4 o o o " + }, + { + "local_env": "P6/mmm\nPu (1a) [Pu]1([Ga]2[Ga]3[Ga]1[Ga]1[Pu]43[Ga]2[Ga]14)[Ga]1[Ga]2[Ga]3[Pu]452[Ga]1[Ga]4[Ga]35\nGa (2d) [Pu]1=[Pu][Ga]2[Pu]3[Pu]4[Ga]1[Pu@]15[Pu@]62[Ga]1[Ga]([Ga]34)[Ga]56", + "composition": "Ga2Pu", + "cif_symmetrized": "data_PuGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PuGa2\n_chemical_formula_sum 'Pu1 Ga2'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PuGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuGa2\n_chemical_formula_sum 'Pu1 Ga2'\n_cell_volume 62.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Pu\nGa 1 3.2\nGa 2 2.7 1 65", + "mbid": "mb-log-kvrh-04653", + "atom_sequences": "Pu Ga Ga", + "atom_sequences_plusplus": "Pu Ga Ga 4.62 4.62 3.38 90 90 120", + "crystal_text_llm": "4.6 4.6 3.4\n90 89 120\nPu\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Pu Ga Ga 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o + o 1 2 o o o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "P-3m1\nEu (1a) [Cd]1[Sb]2[Cd][Sb]3[Eu]452([Sb]1[Cd]3)[Sb]1[Cd][Sb]5[Cd][Sb]4[Cd]1\nSb (2d) [Cd][Sb]([Cd])[Cd].[Cd].[Eu].[Eu].[Eu]\nCd (2d) [Sb]1[Cd][Sb]2[Cd][Sb][Cd]1[Sb][Cd]2", + "composition": "Cd2EuSb2", + "cif_symmetrized": "data_Eu(CdSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(CdSb)2\n_chemical_formula_sum 'Eu1 Cd2 Sb2'\n_cell_volume 151.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n Sb Sb2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Eu(CdSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(CdSb)2\n_chemical_formula_sum 'Eu1 Cd2 Sb2'\n_cell_volume 151.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.67 0.33 0.37 1.0\n Cd Cd1 1 0.33 0.67 0.63 1.0\n Sb Sb2 1 0.67 0.33 0.76 1.0\n Sb Sb3 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Eu\nCd 1 3.9\nCd 2 3.4 1 99\nSb 3 2.9 2 56 1 142\nSb 2 2.9 3 56 1 38", + "mbid": "mb-log-kvrh-04681", + "atom_sequences": "Eu Cd Cd Sb Sb", + "atom_sequences_plusplus": "Eu Cd Cd Sb Sb 4.77 4.77 7.7 90 90 120", + "crystal_text_llm": "4.8 4.8 7.7\n90 90 119\nEu\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nSb\n0.67 0.33 0.76\nSb\n0.33 0.67 0.24", + "slices": "Eu Cd Cd Sb Sb 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P2_13\nBa (4a) [Ba]1[Pt]P234[Ba][Pt][P@@]56[Ba][Pt][P@@]71[Ba][Pt]4[P@]([Pt]7[Ba]5)([Ba]3)[Pt]6[Ba]2.[Pt]\nPt (4a) [P][Pt]([Ba])([P])[P]\nP (4a) [Pt][Ba][Pt]P([Pt])([Ba])([Ba])[Ba]", + "composition": "Ba4P4Pt4", + "cif_symmetrized": "data_BaPPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BaPPt\n_chemical_formula_sum 'Ba4 P4 Pt4'\n_cell_volume 290.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.14 0.14 0.14 1.0\n P P1 4 0.08 0.58 0.92 1.0\n Pt Pt2 4 0.15 0.35 0.65 1.0\n", + "cif_p1": "data_BaPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPPt\n_chemical_formula_sum 'Ba4 P4 Pt4'\n_cell_volume 290.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.64 0.36 0.86 1.0\n Ba Ba5 1 0.36 0.86 0.64 1.0\n Ba Ba6 1 0.14 0.14 0.14 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n P P0 1 0.58 0.92 0.08 1.0\n P P1 1 0.08 0.58 0.92 1.0\n P P2 1 0.92 0.08 0.58 1.0\n P P3 1 0.42 0.42 0.42 1.0\n Pt Pt8 1 0.15 0.35 0.65 1.0\n Pt Pt9 1 0.65 0.15 0.35 1.0\n Pt Pt10 1 0.85 0.85 0.85 1.0\n Pt Pt11 1 0.35 0.65 0.15 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 1 6.0 2 70\nBa 1 4.1 2 60 3 78\nP 4 3.2 2 66 3 81\nP 2 3.2 1 66 3 81\nP 1 3.2 4 66 3 81\nP 3 3.2 1 23 2 32\nPt 6 2.4 8 30 1 -105\nPt 7 2.4 8 30 4 -105\nPt 1 3.5 2 55 4 66\nPt 5 2.4 8 30 2 -105", + "mbid": "mb-log-kvrh-04684", + "atom_sequences": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt 6.62 6.62 6.62 90 90 90", + "crystal_text_llm": "6.6 6.6 6.6\n90 90 90\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.14 0.14 0.14\nBa\n0.86 0.64 0.36\nP\n0.58 0.92 0.08\nP\n0.08 0.58 0.92\nP\n0.92 0.08 0.58\nP\n0.42 0.42 0.42\nPt\n0.15 0.35 0.65\nPt\n0.65 0.15 0.35\nPt\n0.85 0.85 0.85\nPt\n0.35 0.65 0.15", + "slices": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt 0 8 o o o 0 8 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 4 o - + 0 4 o o + 0 7 o o o 0 7 o o + 0 11 o o + 0 5 o o o 0 5 + o o 0 9 o o o 0 9 o o + 0 6 o o o 0 10 o - o 0 10 o o o 0 3 o o o 0 3 o o + 1 11 o o o 1 11 o o + 1 3 - o o 1 3 o o o 1 8 o o o 1 8 o + o 1 5 o o o 1 10 - o o 1 10 o o o 1 2 o + o 1 2 o + + 1 6 - + o 1 6 o + o 1 7 o o o 1 7 o + o 1 9 o + o 1 4 o o o 1 4 o o + 2 5 o - - 2 5 o o - 2 6 - o - 2 6 - o o 2 4 - - o 2 4 o - o 2 10 - - - 2 3 - - o 2 3 - o o 2 9 - o o 2 9 o o o 2 11 o - o 2 11 o o o 2 8 o o - 2 8 o o o 2 7 o o o 3 9 o o o 3 9 o + o 3 7 o o o 3 7 + o o 3 11 o o o 3 11 + o o 3 4 o o o 3 10 o o - 3 10 o o o 3 5 + o - 3 5 + o o 3 8 + o o 3 6 o o o 3 6 o + o 4 11 o o o 4 10 o o - 4 9 o + o 5 10 - o o 5 8 o o o 5 11 o o + 6 10 o - o 6 9 o o o 6 8 + o o 7 8 o o o 7 11 o o o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nLu (1a) B12[Fe@]34[Fe@]51[Fe@]16[Fe@]73[B@@]34[Lu]489%10[B@@]%112[Fe@@]2%12[Fe@]%13%11[B@]39[Fe@]3%13[Fe@]%12([B@]%102[B@]514)B3[B@]678\nFe (2d) [Lu]12[Lu]345[Fe@@]67[B@]84[Fe]492[B@@]2%10[Fe@@]%111[B@]13[Fe]3%125[Lu]%11[Lu]69%10[B@@]7%12[Fe]84213\nB (2e) [Fe]1234[Lu@]56[Fe]782[B@@]21[Fe]193[Lu]345[B@@]42[Lu]267[Fe@]81[Lu]9342", + "composition": "B2Fe2Lu", + "cif_symmetrized": "data_Lu(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(FeB)2\n_chemical_formula_sum 'Lu2 Fe4 B4'\n_cell_volume 111.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Lu(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 5.22\n_cell_angle_alpha 109.4\n_cell_angle_beta 109.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(FeB)2\n_chemical_formula_sum 'Lu1 Fe2 B2'\n_cell_volume 55.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.61 0.61 0.22 1.0\n B B1 1 0.39 0.39 0.78 1.0\n", + "zmatrix": "Lu\nFe 1 2.9\nFe 2 2.5 1 65\nB 3 2.2 2 55 1 72\nB 2 2.2 3 55 4 180", + "mbid": "mb-log-kvrh-04692", + "atom_sequences": "Lu Fe Fe B B", + "atom_sequences_plusplus": "Lu Fe Fe B B 3.47 3.47 5.22 109 109 90", + "crystal_text_llm": "3.5 3.5 5.2\n109 109 90\nLu\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.61 0.61 0.22\nB\n0.39 0.39 0.78", + "slices": "Lu Fe Fe B B 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Pbam\nHf (2a) [Rh]1[Rh@]23[Rh]4[Rh@@]51[Hf]1634[Rh@@]32[Rh][Rh@@]51[Rh]63\nRh (2c) [Rh]123[Rh]456[Hf]7891[Hf]1%10%112[Hf]2%1234[Rh]3491[Hf]19%136[Rh]57[Hf]5831[Rh]13%11[Rh]%102[Hf]%12491[Rh]%1353\nRh (4g) [Hf]12345[Rh@@]67[Rh]892[Rh]2%10%115[Hf]5%1236[Rh@]31[Hf]1642[Rh]2%10%123[Rh@@]36[Hf]49%111[Rh@@]18[Rh@]75[Hf]2341\nRh (4h) [Hf]12345[Hf]6789[Rh@@]%102[Hf]2%11%124[Rh@]41[Hf]1%13%145[Rh@@]36[Rh]359[Rh]6721[Hf]1%114%13[Rh@@]2%12[Rh@]8%10[Hf]562[Rh@@]%1431\nHf (4h) [Rh]12[Rh]3[Rh@@]45[Hf]6789[Rh@]%101[Rh@]1%11[Rh@]37[Rh]59%11[Rh@@]34[Rh@]26[Rh]8%1013", + "composition": "Hf6Rh10", + "cif_symmetrized": "data_Hf3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.62\n_cell_length_b 10.92\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Hf3Rh5\n_chemical_formula_sum 'Hf6 Rh10'\n_cell_volume 264.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.16 0.65 0.5 1.0\n Hf Hf1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.1 0.24 0.0 1.0\n Rh Rh3 4 0.18 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Hf3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.62\n_cell_length_c 10.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3Rh5\n_chemical_formula_sum 'Hf6 Rh10'\n_cell_volume 264.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf10 1 0.5 0.16 0.65 1.0\n Hf Hf11 1 0.5 0.84 0.35 1.0\n Hf Hf12 1 0.5 0.66 0.85 1.0\n Hf Hf13 1 0.5 0.34 0.15 1.0\n Hf Hf14 1 0.0 0.5 0.5 1.0\n Hf Hf15 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.18 0.89 1.0\n Rh Rh1 1 0.5 0.82 0.11 1.0\n Rh Rh2 1 0.5 0.68 0.61 1.0\n Rh Rh3 1 0.5 0.32 0.39 1.0\n Rh Rh4 1 0.0 0.4 0.74 1.0\n Rh Rh5 1 0.0 0.6 0.26 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nHf 1 3.6 2 79\nHf 2 3.6 1 79 3 -180\nHf 2 3.3 1 41 3 -90\nHf 4 3.3 5 102 2 -150\nRh 3 2.7 1 48 5 139\nRh 4 2.7 2 48 5 139\nRh 5 2.7 3 33 2 12\nRh 5 2.7 4 33 1 12\nRh 5 2.7 1 54 3 -47\nRh 5 2.7 2 54 4 -47\nRh 5 2.8 1 54 10 84\nRh 6 2.8 4 54 12 52\nRh 6 2.7 4 54 12 -50\nRh 3 2.8 11 60 9 75", + "mbid": "mb-log-kvrh-04717", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 4.3 5.62 10.92 90 90 90", + "crystal_text_llm": "4.3 5.6 10.9\n90 90 90\nHf\n0.50 0.16 0.65\nHf\n0.50 0.84 0.35\nHf\n0.50 0.66 0.85\nHf\n0.50 0.34 0.15\nHf\n0.00 0.50 0.50\nHf\n0.00 0.00 0.00\nRh\n0.50 0.18 0.89\nRh\n0.50 0.82 0.11\nRh\n0.50 0.68 0.61\nRh\n0.50 0.32 0.39\nRh\n0.00 0.40 0.74\nRh\n0.00 0.60 0.26\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76", + "slices": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 12 o o o 0 12 + o o 0 15 o - o 0 15 + - o 0 4 o o o 0 4 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 8 o o o 0 9 o o o 0 6 o o o 1 11 o o o 1 11 + o o 1 4 o o o 1 4 + o o 1 14 o + o 1 14 + + o 1 12 o + o 1 12 + + o 1 7 o o o 1 9 o o o 1 9 o + o 1 8 o o o 2 10 o o o 2 10 + o o 2 13 o o + 2 13 + o + 2 15 o o o 2 15 + o o 2 5 o + + 2 5 + + + 2 6 o o o 2 6 o + o 2 8 o o o 2 7 o o + 3 5 o o o 3 5 + o o 3 14 o o o 3 14 + o o 3 13 o o o 3 13 + o o 3 11 o o o 3 11 + o o 3 6 o o - 3 7 o - o 3 7 o o o 3 9 o o o 4 9 - o o 4 9 o o o 4 8 - o o 4 8 o o o 4 12 o o o 4 12 o + o 4 10 o o o 4 11 o o o 5 7 - - o 5 7 o - o 5 6 - o - 5 6 o o - 5 15 o - - 5 13 o - o 5 13 o o o 5 14 o o o 6 15 o - o 6 15 + - o 6 10 o o o 6 10 + o o 6 13 o o + 6 13 + o + 6 7 o - + 7 13 o o o 7 13 + o o 7 11 o o o 7 11 + o o 7 14 o + o 7 14 + + o 8 10 o o o 8 10 + o o 8 12 o + o 8 12 + + o 8 15 o o o 8 15 + o o 8 9 o o o 9 14 o o o 9 14 + o o 9 12 o o o 9 12 + o o 9 11 o o o 9 11 + o o 10 15 o - o 10 15 o o o 10 13 o o + 11 14 o o o 11 14 o + o 11 13 o o o 12 15 o - o 12 14 o o o " + }, + { + "local_env": "P4/nmm\nGe (2a) [Ge]123[Zn]456[Ge]78[Zn]9%103[Ge]3%11[Zn]%12%131[Eu]15([Ge]54[Zn]4%142[Ge]%131[Eu]9%114[Eu]8%105%14)[Eu]673%12\nZn (2b) [Eu]12[Zn@@]34[Eu]5[Eu]6789[Zn@@]%101[Ge@@]46[Zn]1468[Eu]8%11%122[Ge@@]31[Zn@]5%11[Ge@@]96[Zn@@]7%12[Ge@@]%1048\nZn (2c) [Eu][Ge@]12[Zn]345[Ge][Eu]6[Eu]71([Eu@]2([Ge]3)[Ge]57)[Ge]46\nEu (2c) [Ge]1[Zn]2[Ge][Zn]3[Ge][Zn]4[Ge][Zn]1[Ge@@]15[Zn][Ge@]62[Zn][Ge@@]23[Eu@@]16[Ge@@]4([Zn]5)[Zn]2\nGe (2c) [Zn]1[Eu]234[Eu]561[Zn]174[Eu]483[Zn]2[Ge]27[Zn]5[Eu]614[Zn]82", + "composition": "Eu2Ge4Zn4", + "cif_symmetrized": "data_Eu(ZnGe)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Eu(ZnGe)2\n_chemical_formula_sum 'Eu2 Zn4 Ge4'\n_cell_volume 200.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.5 0.25 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n Zn Zn2 2 0.0 0.5 0.87 1.0\n Ge Ge3 2 0.0 0.0 0.0 1.0\n Ge Ge4 2 0.0 0.5 0.64 1.0\n", + "cif_p1": "data_Eu(ZnGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(ZnGe)2\n_chemical_formula_sum 'Eu2 Zn4 Ge4'\n_cell_volume 200.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu8 1 0.75 0.75 0.25 1.0\n Eu Eu9 1 0.25 0.25 0.75 1.0\n Zn Zn0 1 0.25 0.75 0.5 1.0\n Zn Zn1 1 0.75 0.25 0.5 1.0\n Zn Zn2 1 0.25 0.25 0.13 1.0\n Zn Zn3 1 0.75 0.75 0.87 1.0\n Ge Ge4 1 0.75 0.25 0.0 1.0\n Ge Ge5 1 0.25 0.75 0.0 1.0\n Ge Ge6 1 0.25 0.25 0.36 1.0\n Ge Ge7 1 0.75 0.75 0.64 1.0\n", + "zmatrix": "Eu\nEu 1 6.1\nZn 1 3.4 2 27\nZn 3 3.1 1 63 2 0\nZn 1 3.3 3 83 4 86\nZn 2 3.3 3 83 4 86\nGe 5 2.6 1 70 4 -114\nGe 5 2.6 7 73 1 74\nGe 5 2.5 3 29 4 49\nGe 6 2.5 3 29 4 49", + "mbid": "mb-log-kvrh-04719", + "atom_sequences": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge", + "atom_sequences_plusplus": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge 4.35 4.35 10.59 90 90 90", + "crystal_text_llm": "4.3 4.3 10.6\n90 90 90\nEu\n0.75 0.75 0.25\nEu\n0.25 0.25 0.75\nZn\n0.25 0.75 0.50\nZn\n0.75 0.25 0.50\nZn\n0.25 0.25 0.13\nZn\n0.75 0.75 0.87\nGe\n0.75 0.25 0.00\nGe\n0.25 0.75 0.00\nGe\n0.25 0.25 0.36\nGe\n0.75 0.75 0.64", + "slices": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 8 o o o 0 8 o + o 0 8 + o o 0 8 + + o 0 7 o o o 0 7 + o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 o + o 1 9 - - o 1 9 - o o 1 9 o - o 1 9 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 6 - o + 1 6 o o + 1 2 o - o 1 2 o o o 1 7 o - + 1 7 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 9 - o o 2 9 o o o 2 8 o o o 2 8 o + o 3 8 o o o 3 8 + o o 3 9 o - o 3 9 o o o 4 6 - o o 4 6 o o o 4 7 o - o 4 7 o o o 4 8 o o o 5 7 o o + 5 7 + o + 5 6 o o + 5 6 o + + 5 9 o o o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "Cmce\nFe (4d) [Fe]1[Si@@]23[Si@@]45[Fe]6783[Si@]31[Si]1[Si@]26[Si]5[Si@]81[Si@]73[Fe]4\nFe (4f) [Fe]1[Si@]23[Si]4[Si@@]56[Si@@]71[Fe]1835[Si@@]32[Si]4[Si@@]68[Si@@]71[Fe]3\nSi (8g) [Si]1[Fe@]23[Si][Fe@@]45[Fe@@]61[Si]1734[Si]2[Fe@@]7([Si]61)[Si]5\nSi (8g) [Si]1[Fe@]23[Si][Fe@]45[Si]6783[Fe@]1([Si]4)[Si]7[Fe@]58[Si]26", + "composition": "Fe8Si16", + "cif_symmetrized": "data_FeSi2\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 9.88\n_cell_length_b 7.77\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural FeSi2\n_chemical_formula_sum 'Fe16 Si32'\n_cell_volume 600.16\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.0 0.19 0.81 1.0\n Fe Fe1 8 0.22 0.0 0.0 1.0\n Si Si2 16 0.13 0.04 0.27 1.0\n Si Si3 16 0.13 0.23 0.55 1.0\n", + "cif_p1": "data_FeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSi2\n_chemical_formula_sum 'Fe8 Si16'\n_cell_volume 300.08\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe16 1 0.19 0.19 0.81 1.0\n Fe Fe17 1 0.31 0.31 0.31 1.0\n Fe Fe18 1 0.69 0.69 0.69 1.0\n Fe Fe19 1 0.81 0.81 0.19 1.0\n Fe Fe20 1 0.72 0.28 0.5 1.0\n Fe Fe21 1 0.78 0.22 0.0 1.0\n Fe Fe22 1 0.28 0.72 0.5 1.0\n Fe Fe23 1 0.22 0.78 0.0 1.0\n Si Si0 1 0.67 0.42 0.23 1.0\n Si Si1 1 0.83 0.08 0.73 1.0\n Si Si2 1 0.92 0.17 0.27 1.0\n Si Si3 1 0.58 0.33 0.77 1.0\n Si Si4 1 0.33 0.58 0.77 1.0\n Si Si5 1 0.17 0.92 0.27 1.0\n Si Si6 1 0.08 0.83 0.73 1.0\n Si Si7 1 0.42 0.67 0.23 1.0\n Si Si8 1 0.4 0.15 0.05 1.0\n Si Si9 1 0.1 0.35 0.55 1.0\n Si Si10 1 0.65 0.9 0.45 1.0\n Si Si11 1 0.85 0.6 0.95 1.0\n Si Si12 1 0.6 0.85 0.95 1.0\n Si Si13 1 0.9 0.65 0.45 1.0\n Si Si14 1 0.35 0.1 0.55 1.0\n Si Si15 1 0.15 0.4 0.05 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nFe 1 4.0 2 63\nFe 2 4.0 3 59 1 180\nFe 2 3.0 3 46 1 -90\nFe 4 4.0 5 59 2 -78\nFe 3 3.0 2 46 4 90\nFe 4 4.0 7 59 2 78\nSi 2 2.3 5 50 6 -32\nSi 5 2.4 3 100 1 -74\nSi 6 2.3 5 33 9 148\nSi 3 2.3 5 50 1 32\nSi 3 2.3 7 50 1 -32\nSi 8 2.3 7 33 2 163\nSi 7 2.4 13 63 14 -6\nSi 2 2.3 7 50 8 32\nSi 6 2.4 2 34 9 -162\nSi 7 2.3 2 50 1 -33\nSi 7 2.3 3 50 4 -33\nSi 3 2.4 12 64 13 112\nSi 3 2.4 13 64 20 -55\nSi 5 2.3 3 50 4 33\nSi 5 2.3 2 50 1 33\nSi 8 2.4 2 34 16 162", + "mbid": "mb-log-kvrh-04720", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 6.28 6.28 7.82 90 90 103", + "crystal_text_llm": "6.3 6.3 7.8\n90 90 103\nFe\n0.19 0.19 0.81\nFe\n0.31 0.31 0.31\nFe\n0.69 0.69 0.69\nFe\n0.81 0.81 0.19\nFe\n0.72 0.28 0.50\nFe\n0.78 0.22 0.00\nFe\n0.28 0.72 0.50\nFe\n0.22 0.78 0.00\nSi\n0.67 0.42 0.23\nSi\n0.83 0.08 0.73\nSi\n0.92 0.17 0.27\nSi\n0.58 0.33 0.77\nSi\n0.33 0.58 0.77\nSi\n0.17 0.92 0.27\nSi\n0.08 0.83 0.73\nSi\n0.42 0.67 0.23\nSi\n0.40 0.15 0.05\nSi\n0.10 0.35 0.55\nSi\n0.65 0.90 0.45\nSi\n0.85 0.60 0.95\nSi\n0.60 0.85 0.95\nSi\n0.90 0.65 0.45\nSi\n0.35 0.10 0.55\nSi\n0.15 0.40 0.05", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 14 o - o 0 9 - o o 0 17 o o o 0 23 o o + 0 22 o o o 0 16 o o + 0 12 o o o 0 11 o o o 1 13 o - o 1 10 - o o 1 23 o o o 1 17 o o o 1 16 o o o 1 22 o o o 1 15 o o o 1 8 o o o 2 12 o o o 2 11 o o o 2 18 o o o 2 20 o o o 2 21 o o o 2 19 o o o 2 14 + o o 2 9 o + o 3 15 o o o 3 8 o o o 3 20 o o - 3 18 o o o 3 19 o o - 3 21 o o o 3 13 + o o 3 10 o + o 4 22 o o o 4 8 o o o 4 11 o o o 4 10 o o o 4 18 o - o 4 9 o o o 4 21 o o o 4 17 + o o 5 20 o - - 5 16 o o o 5 19 o o - 5 11 o o - 5 8 o o o 5 9 o o - 5 10 o o o 5 23 + o o 6 21 - o o 6 17 o o o 6 13 o o o 6 22 o + o 6 14 o o o 6 15 o o o 6 12 o o o 6 18 o o o 7 19 - o - 7 14 o o - 7 13 o o o 7 12 o o - 7 23 o o o 7 15 o o o 7 20 o o - 7 16 o + o 8 16 o o o 8 15 o o o 8 10 o o o 8 19 o o - 8 21 o o o 9 18 o - o 9 20 o - o 9 11 o o o 9 14 + - o 9 17 + o o 10 18 o - o 10 13 + - o 10 23 + o o 10 17 + o o 11 22 o o o 11 16 o o + 11 12 o o o 11 19 o o o 12 17 o o o 12 23 o o + 12 14 o o o 12 20 o o o 13 21 - o o 13 15 o o o 13 16 o + o 13 22 o + o 14 21 - o o 14 19 - o o 14 22 o + o 15 23 o o o 15 20 o o - 15 18 o o o 16 23 o o o 16 20 o - - 17 21 - o o 17 22 o o o 18 22 o + o 18 21 o o o 19 20 o o o 19 23 + o + " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Ti]1234[Ti]567[Zn]89%102[Ti]2%111[Zn]1%12%133[Zn]3%1445[Ti]456[Zn]6%1578[Zn]789%11[Ti]921[Zn]%13%144([Zn]%10%12367)[Ti]5%1589\nTi (4f) [Ti]12345[Zn]6789[Zn]%10%11%121[Zn]1%13%142[Zn]2%15%163[Zn]3%17%184[Zn]456([Ti]7%10123)[Zn]128[Ti]359%11[Zn]6%12%13[Ti]78%14%15[Zn]9%16%17[Ti]%10%1841[Zn]123[Zn]567[Zn]89%101\nZn (6h) [Zn]12345[Zn]6789[Zn]%10%11%122[Zn]2%13%141[Zn]136%10[Ti]367[Zn]7%10%155[Zn]5%16%174[Ti]8%11([Ti]9375)[Ti]%12%13%16[Ti]%14%15%17[Ti]216%10", + "composition": "Ti4Zn8", + "cif_symmetrized": "data_TiZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiZn2\n_chemical_formula_sum 'Ti4 Zn8'\n_cell_volume 182.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.07 1.0\n Zn Zn1 6 0.17 0.83 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn2\n_chemical_formula_sum 'Ti4 Zn8'\n_cell_volume 182.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.07 1.0\n Ti Ti1 1 0.67 0.33 0.57 1.0\n Ti Ti2 1 0.67 0.33 0.93 1.0\n Ti Ti3 1 0.33 0.67 0.43 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.83 0.66 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.75 1.0\n Zn Zn8 1 0.66 0.83 0.75 1.0\n Zn Zn9 1 0.34 0.17 0.25 1.0\n Zn Zn10 1 0.83 0.17 0.25 1.0\n Zn Zn11 1 0.17 0.34 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 5.0\nTi 2 3.0 1 144\nTi 1 3.0 2 36 3 0\nZn 1 3.0 4 101 2 60\nZn 2 3.0 4 58 5 -56\nZn 4 2.9 1 60 2 29\nZn 4 3.0 6 94 2 -97\nZn 8 2.5 2 35 3 61\nZn 7 2.5 5 30 6 23\nZn 7 2.5 10 60 2 75\nZn 8 2.5 9 60 6 29", + "mbid": "mb-log-kvrh-04728", + "atom_sequences": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn 5.08 5.08 8.17 90 90 120", + "crystal_text_llm": "5.1 5.1 8.2\n90 90 119\nTi\n0.33 0.67 0.07\nTi\n0.67 0.33 0.57\nTi\n0.67 0.33 0.93\nTi\n0.33 0.67 0.43\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.83 0.66 0.25\nZn\n0.17 0.83 0.75\nZn\n0.66 0.83 0.75\nZn\n0.34 0.17 0.25\nZn\n0.83 0.17 0.25\nZn\n0.17 0.34 0.75", + "slices": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn 0 2 - o - 0 2 o o - 0 2 o + - 0 10 - o o 0 10 o + o 0 6 - o o 0 6 o o o 0 4 o + o 0 4 o o o 0 4 + + o 0 7 o o - 0 9 o + o 0 9 o o o 0 11 o o - 0 8 o o - 0 3 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 7 o - o 1 7 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 o - o 1 10 o o o 1 6 o o o 1 2 o o o 2 7 o - o 2 7 + o o 2 9 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 11 o o o 2 11 + o o 2 8 o o o 2 8 o - o 2 10 o o + 2 6 o o + 3 10 - o o 3 10 o + o 3 6 - o o 3 6 o o o 3 9 o + o 3 9 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o o 3 11 o o o 3 8 o o o 4 8 - - - 4 10 - o o 4 7 o - - 4 6 - - o 4 11 o o - 4 9 o o o 5 8 - - o 5 10 - o o 5 6 - - o 5 7 o - o 5 9 o o o 5 11 o o o 6 9 o o o 6 9 + + o 6 10 o + o 6 10 o o o 7 11 o + o 7 11 o o o 7 8 - o o 7 8 o o o 8 11 o o o 8 11 + + o 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pnma\nZn (4c) [Y@]123[Y@@]45[Zn]672[Zn]289%10[Zn@]%111[Y@]1%12[Zn]342[Zn]2581[Y@]17[Y]69%11[Zn]%10%1221\nZn (4c) [Y]12[Zn]3[Y@]45[Zn]672[Zn@@]21[Zn@]18[Zn]9346[Zn@@]38[Y]421[Zn@@]57[Zn@]934\nZn (4c) [Zn]12[Zn]3456[Zn@@]78[Y@@]91[Zn@]14[Zn]469[Y@]68[Zn]895[Y@]27[Zn@@]38[Y]1469\nY (4c) [Zn]1[Zn]2[Zn]3[Zn]452[Y]2678[Zn]9%101[Zn]1[Zn@@]%119[Zn]961[Zn]7[Zn]4[Zn]5[Zn@]89[Zn]%11[Zn@]32%10", + "composition": "Y4Zn12", + "cif_symmetrized": "data_YZn3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.71\n_cell_length_b 4.39\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YZn3\n_chemical_formula_sum 'Y4 Zn12'\n_cell_volume 298.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.22 0.75 0.16 1.0\n Zn Zn1 4 0.04 0.25 0.39 1.0\n Zn Zn2 4 0.08 0.75 0.85 1.0\n Zn Zn3 4 0.22 0.25 0.96 1.0\n", + "cif_p1": "data_YZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 6.71\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn3\n_chemical_formula_sum 'Y4 Zn12'\n_cell_volume 298.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.25 0.78 0.16 1.0\n Y Y13 1 0.75 0.22 0.84 1.0\n Y Y14 1 0.25 0.28 0.34 1.0\n Y Y15 1 0.75 0.72 0.66 1.0\n Zn Zn0 1 0.25 0.04 0.61 1.0\n Zn Zn1 1 0.75 0.96 0.39 1.0\n Zn Zn2 1 0.25 0.54 0.89 1.0\n Zn Zn3 1 0.75 0.46 0.11 1.0\n Zn Zn4 1 0.75 0.78 0.96 1.0\n Zn Zn5 1 0.25 0.22 0.04 1.0\n Zn Zn6 1 0.75 0.28 0.54 1.0\n Zn Zn7 1 0.25 0.72 0.46 1.0\n Zn Zn8 1 0.75 0.08 0.15 1.0\n Zn Zn9 1 0.25 0.92 0.85 1.0\n Zn Zn10 1 0.75 0.58 0.35 1.0\n Zn Zn11 1 0.25 0.42 0.65 1.0\n", + "zmatrix": "Y\nY 1 8.1\nY 1 3.8 2 36\nY 2 3.8 3 60 1 0\nZn 3 3.2 2 35 4 -156\nZn 4 3.2 1 35 3 156\nZn 2 3.1 4 59 5 -85\nZn 1 3.1 3 59 6 85\nZn 7 2.8 4 56 2 95\nZn 8 2.8 3 56 1 -95\nZn 5 2.8 2 56 3 21\nZn 6 2.8 1 56 4 -21\nZn 8 2.6 10 57 3 76\nZn 7 2.6 9 57 4 -76\nZn 6 2.6 12 57 8 -31\nZn 5 2.6 11 57 7 31", + "mbid": "mb-log-kvrh-04735", + "atom_sequences": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 4.39 6.71 10.12 90 90 90", + "crystal_text_llm": "4.4 6.7 10.1\n90 90 90\nY\n0.25 0.78 0.16\nY\n0.75 0.22 0.84\nY\n0.25 0.28 0.34\nY\n0.75 0.72 0.66\nZn\n0.25 0.04 0.61\nZn\n0.75 0.96 0.39\nZn\n0.25 0.54 0.89\nZn\n0.75 0.46 0.11\nZn\n0.75 0.78 0.96\nZn\n0.25 0.22 0.04\nZn\n0.75 0.28 0.54\nZn\n0.25 0.72 0.46\nZn\n0.75 0.08 0.15\nZn\n0.25 0.92 0.85\nZn\n0.75 0.58 0.35\nZn\n0.25 0.42 0.65", + "slices": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 7 - o o 0 7 o o o 0 14 - o o 0 14 o o o 0 12 - + o 0 12 o + o 0 8 - o - 0 8 o o - 0 5 - o o 0 5 o o o 0 6 o o - 0 11 o o o 0 9 o + o 0 13 o o - 1 4 o o o 1 4 + o o 1 9 o o + 1 9 + o + 1 13 o - o 1 13 + - o 1 15 o o o 1 15 + o o 1 6 o o o 1 6 + o o 1 12 o o + 1 8 o - o 1 10 o o o 1 7 o o + 2 12 - o o 2 12 o o o 2 5 - - o 2 5 o - o 2 7 - o o 2 7 o o o 2 14 - o o 2 14 o o o 2 10 - o o 2 10 o o o 2 9 o o o 2 4 o o o 2 15 o o o 2 11 o o o 3 15 o o o 3 15 + o o 3 11 o o o 3 11 + o o 3 6 o o o 3 6 + o o 3 4 o + o 3 4 + + o 3 13 o o o 3 13 + o o 3 14 o o o 3 10 o o o 3 5 o o o 3 8 o o o 4 5 - - o 4 5 o - o 4 10 - o o 4 10 o o o 4 11 o - o 4 13 o - o 4 15 o o o 5 11 o o o 5 11 + o o 5 14 o o o 5 12 o + o 5 10 o + o 6 7 - o + 6 7 o o + 6 8 - o o 6 8 o o o 6 15 o o o 6 9 o o + 6 13 o o o 7 9 o o o 7 9 + o o 7 12 o o o 7 8 o o - 7 14 o o o 8 13 o o o 8 13 + o o 8 12 o + + 9 12 - o o 9 12 o o o 9 13 o - - 10 15 o o o 10 15 + o o 10 14 o o o 11 14 - o o 11 14 o o o 11 15 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Fe]1234[Fe]567[Fe]891[Al]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nC (1b) [C@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [C][Fe][C]", + "composition": "CAlFe3", + "cif_symmetrized": "data_AlFe3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlFe3C\n_chemical_formula_sum 'Al1 Fe3 C1'\n_cell_volume 52.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_AlFe3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFe3C\n_chemical_formula_sum 'Al1 Fe3 C1'\n_cell_volume 52.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Fe Fe4 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Al\nFe 1 2.7\nFe 1 2.7 2 60\nFe 1 2.7 2 60 3 71\nC 2 1.9 3 45 4 55", + "mbid": "mb-log-kvrh-04751", + "atom_sequences": "Al Fe Fe Fe C", + "atom_sequences_plusplus": "Al Fe Fe Fe C 3.76 3.76 3.76 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Al Fe Fe Fe C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "Pnma\nRh (4b) [O][Rh]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Rh]O[Rh]1\nO (8d) O1[Rh]2[Pr]3[Rh]41[Pr]2[Pr]34", + "composition": "O12Pr4Rh4", + "cif_symmetrized": "data_PrRhO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.92\n_cell_length_b 7.89\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PrRhO3\n_chemical_formula_sum 'Pr4 Rh4 O12'\n_cell_volume 254.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.08 0.75 0.02 1.0\n Rh Rh1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.05 0.81 1.0\n O O3 4 0.04 0.25 0.39 1.0\n", + "cif_p1": "data_PrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.92\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrRhO3\n_chemical_formula_sum 'Pr4 Rh4 O12'\n_cell_volume 254.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.48 0.58 0.75 1.0\n Pr Pr17 1 0.98 0.92 0.25 1.0\n Pr Pr18 1 0.02 0.08 0.75 1.0\n Pr Pr19 1 0.52 0.42 0.25 1.0\n Rh Rh12 1 0.5 0.0 0.5 1.0\n Rh Rh13 1 0.0 0.5 0.5 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.5 0.0 0.0 1.0\n O O0 1 0.81 0.2 0.45 1.0\n O O1 1 0.31 0.3 0.55 1.0\n O O2 1 0.69 0.7 0.05 1.0\n O O3 1 0.19 0.8 0.95 1.0\n O O4 1 0.19 0.8 0.55 1.0\n O O5 1 0.69 0.7 0.45 1.0\n O O6 1 0.31 0.3 0.95 1.0\n O O7 1 0.81 0.2 0.05 1.0\n O O8 1 0.39 0.04 0.25 1.0\n O O9 1 0.89 0.46 0.75 1.0\n O O10 1 0.11 0.54 0.25 1.0\n O O11 1 0.61 0.96 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 5.2\nPr 1 3.8 2 129\nPr 2 3.8 1 51 3 0\nRh 4 3.2 3 37 1 105\nRh 3 3.2 1 55 4 -52\nRh 4 3.5 6 69 5 125\nRh 4 3.2 5 76 7 -65\nO 5 2.1 4 54 1 -80\nO 5 2.1 6 18 1 0\nO 4 2.4 2 41 7 39\nO 1 2.6 6 87 10 -149\nO 6 2.1 1 52 10 -143\nO 4 2.4 2 41 1 2\nO 1 2.4 3 41 12 66\nO 8 2.1 4 54 11 56\nO 5 2.1 8 18 4 74\nO 1 2.3 9 50 14 -96\nO 6 2.1 7 18 4 28\nO 1 2.4 14 68 12 -40", + "mbid": "mb-log-kvrh-04757", + "atom_sequences": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O 5.44 5.92 7.89 90 90 90", + "crystal_text_llm": "5.4 5.9 7.9\n90 90 90\nPr\n0.48 0.58 0.75\nPr\n0.98 0.92 0.25\nPr\n0.02 0.08 0.75\nPr\n0.52 0.42 0.25\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.50 0.00\nRh\n0.50 0.00 0.00\nO\n0.81 0.20 0.45\nO\n0.31 0.30 0.55\nO\n0.69 0.70 0.05\nO\n0.19 0.80 0.95\nO\n0.19 0.80 0.55\nO\n0.69 0.70 0.45\nO\n0.31 0.30 0.95\nO\n0.81 0.20 0.05\nO\n0.39 0.04 0.25\nO\n0.89 0.46 0.75\nO\n0.11 0.54 0.25\nO\n0.61 0.96 0.75", + "slices": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O 0 9 o o o 0 14 o o o 0 12 o o o 0 11 o o o 0 17 o o o 0 13 o o o 0 10 o o + 0 19 o o o 1 10 o o o 1 13 o o o 1 15 o + o 1 8 o + o 1 11 + o - 1 18 + o o 1 12 + o o 1 16 + + o 2 19 - - o 2 8 - o o 2 15 - o + 2 17 - o o 2 12 o - o 2 11 o - o 2 9 o o o 2 14 o o o 3 14 o o - 3 16 o o o 3 9 o o o 3 18 o o o 3 15 o o o 3 8 o o o 3 10 o o o 3 13 o o o 4 12 o - o 4 16 o o o 4 9 o o o 4 13 o - o 4 19 o - o 4 8 o o o 5 8 - o o 5 17 - o o 5 13 - o o 5 9 o o o 5 18 o o o 5 12 o o o 6 17 - o - 6 15 - o o 6 10 - o o 6 14 o o - 6 11 o o - 6 18 o o o 7 11 o - - 7 14 o o - 7 16 o o o 7 19 o - - 7 10 o - o 7 15 o o o " + }, + { + "local_env": "R-3m\nCl (1a) Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr].[Sr].[Sr]\nN (1b) [Sr]1[Sr][N]2([Sr]1)[Sr][Sr][Sr]2\nSr (2c) [N][Sr][N].[N].[Cl].[Cl].[Cl]", + "composition": "ClNSr2", + "cif_symmetrized": "data_Sr2NCl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 21.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Sr2NCl\n_chemical_formula_sum 'Sr6 N3 Cl3'\n_cell_volume 282.96\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.0 0.0 0.23 1.0\n N N1 3 -0.0 -0.0 0.5 1.0\n Cl Cl2 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 30.43\n_cell_angle_beta 30.43\n_cell_angle_gamma 30.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2NCl\n_chemical_formula_sum 'Sr2 N1 Cl1'\n_cell_volume 94.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.77 0.77 0.77 1.0\n Sr Sr3 1 0.23 0.23 0.23 1.0\n N N0 1 0.5 0.5 0.5 1.0\n Cl Cl1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 11.5\nN 1 5.8 2 0\nCl 2 4.9 3 180 1 90", + "mbid": "mb-log-kvrh-04773", + "atom_sequences": "Sr Sr N Cl", + "atom_sequences_plusplus": "Sr Sr N Cl 7.46 7.46 7.46 30 30 30", + "crystal_text_llm": "7.5 7.5 7.5\n30 30 30\nSr\n0.77 0.77 0.77\nSr\n0.23 0.23 0.23\nN\n0.50 0.50 0.50\nCl\n0.00 0.00 0.00", + "slices": "Sr Sr N Cl 0 3 + o + 0 3 o + + 0 3 + + o 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "Immm\nCe (1a) [Al]12[Al]34[Al]5[Al]672[Ni]281[Al]1[Al]968[Ni]657[Ce]52[Ni]278[Al]3[Al]3%102[Al]4[Ni]253[Al]38%10[Al]7[Al]1([Al]96)[Al]23\nAl (1d) [Al]1[Al][Ni]231[Al]1[Al]2[Al]2431[Al]1[Al]2[Ni]241[Al][Al]2\nNi (2j) [Ce]12[Al]345[Al]671[Ni]1895[Al]5%102[Ce]4[Al]29%10[Al]3[Al]782[Al@]615\nAl (4l) [Ce]12[Al@]34[Al@@]51[Ni@]16[Al]785[Al@@]54[Ce]3[Ni]342[Al]2[Al]674([Al]13)[Ni@@]852", + "composition": "Al5CeNi2", + "cif_symmetrized": "data_CeAl5Ni2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.98\n_cell_length_b 7.03\n_cell_length_c 9.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CeAl5Ni2\n_chemical_formula_sum 'Ce2 Al10 Ni4'\n_cell_volume 265.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.19 0.34 1.0\n Al Al2 2 0.0 0.5 0.0 1.0\n Ni Ni3 4 0.0 0.5 0.24 1.0\n", + "cif_p1": "data_CeAl5Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 68.63\n_cell_angle_beta 71.38\n_cell_angle_gamma 71.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl5Ni2\n_chemical_formula_sum 'Ce1 Al5 Ni2'\n_cell_volume 132.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce7 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.66 0.15 0.53 1.0\n Al Al2 1 0.34 0.85 0.47 1.0\n Al Al3 1 0.34 0.47 0.85 1.0\n Al Al4 1 0.66 0.53 0.15 1.0\n Ni Ni5 1 0.76 0.74 0.74 1.0\n Ni Ni6 1 0.24 0.26 0.26 1.0\n", + "zmatrix": "Ce\nAl 1 5.1\nAl 2 2.8 1 78\nAl 2 2.8 3 90 1 -141\nAl 4 2.7 2 62 3 -58\nAl 3 2.7 2 62 4 -58\nNi 4 2.5 5 58 6 -112\nNi 2 2.3 3 58 6 71", + "mbid": "mb-log-kvrh-04776", + "atom_sequences": "Ce Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Ce Al Al Al Al Al Ni Ni 3.98 6.23 6.23 68 71 71", + "crystal_text_llm": "4.0 6.2 6.2\n68 71 71\nCe\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.66 0.15 0.53\nAl\n0.34 0.85 0.47\nAl\n0.34 0.47 0.85\nAl\n0.66 0.53 0.15\nNi\n0.76 0.74 0.74\nNi\n0.24 0.26 0.26", + "slices": "Ce Al Al Al Al Al Ni Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 6 - - - 0 6 o - - 0 1 o - o 0 1 o o - 0 3 - - o 0 3 o - - 0 3 o - o 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - o - 0 2 - o o 0 2 o o - 0 7 - o o 0 7 o o o 1 2 - o o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o o o 1 6 - o o 1 7 o o o 2 3 o - o 2 3 + - o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 o o o 2 5 o o o 3 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 7 o + o 4 7 o o + 4 6 - o o 4 6 o o o 4 5 - o + 4 5 o o + 5 7 o o o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "P2_1/c\nAl (4e) I[Al](I)(I)I\nI (4e) [Al]I\nI (4e) [Al]I\nI (4e) [Al]I.[Al]", + "composition": "Al4I12", + "cif_symmetrized": "data_AlI3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 10.21\n_cell_length_b 6.74\n_cell_length_c 12.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AlI3\n_chemical_formula_sum 'Al4 I12'\n_cell_volume 845.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.19 0.0 0.05 1.0\n I I1 4 0.0 0.71 0.39 1.0\n I I2 4 0.31 0.23 0.96 1.0\n I I3 4 0.32 0.72 0.7 1.0\n", + "cif_p1": "data_AlI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74\n_cell_length_b 10.21\n_cell_length_c 12.94\n_cell_angle_alpha 108.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlI3\n_chemical_formula_sum 'Al4 I12'\n_cell_volume 845.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.81 0.95 1.0\n Al Al1 1 0.5 0.19 0.55 1.0\n Al Al2 1 1.0 0.19 0.05 1.0\n Al Al3 1 0.5 0.81 0.45 1.0\n I I4 1 0.78 0.68 0.8 1.0\n I I5 1 0.28 0.32 0.7 1.0\n I I6 1 0.22 0.32 0.2 1.0\n I I7 1 0.72 0.68 0.3 1.0\n I I8 1 0.23 0.69 0.04 1.0\n I I9 1 0.73 0.31 0.46 1.0\n I I10 1 0.77 0.31 0.96 1.0\n I I11 1 0.27 0.69 0.54 1.0\n I I12 1 0.79 1.0 0.11 1.0\n I I13 1 0.29 0.0 0.39 1.0\n I I14 1 0.21 0.0 0.89 1.0\n I I15 1 0.71 1.0 0.61 1.0\n", + "zmatrix": "Al\nAl 1 7.7\nAl 2 7.3 1 125\nAl 2 6.9 1 60 3 0\nI 2 5.4 4 51 1 -57\nI 2 2.5 5 64 1 -16\nI 4 5.4 2 51 3 57\nI 4 2.5 7 64 3 16\nI 8 4.7 7 60 4 -92\nI 2 2.5 6 120 8 20\nI 6 4.7 5 60 2 92\nI 4 2.5 8 120 10 -29\nI 8 4.7 9 62 4 -102\nI 2 2.7 10 110 6 128\nI 6 4.7 11 62 2 102\nI 4 2.7 12 110 8 -128", + "mbid": "mb-log-kvrh-04777", + "atom_sequences": "Al Al Al Al I I I I I I I I I I I I", + "atom_sequences_plusplus": "Al Al Al Al I I I I I I I I I I I I 6.74 10.21 12.94 108 90 90", + "crystal_text_llm": "6.7 10.2 12.9\n108 90 90\nAl\n0.00 0.81 0.95\nAl\n0.50 0.19 0.55\nAl\n1.00 0.19 0.05\nAl\n0.50 0.81 0.45\nI\n0.78 0.68 0.80\nI\n0.28 0.32 0.70\nI\n0.22 0.32 0.20\nI\n0.72 0.68 0.30\nI\n0.23 0.69 0.04\nI\n0.73 0.31 0.46\nI\n0.77 0.31 0.96\nI\n0.27 0.69 0.54\nI\n0.79 1.00 0.11\nI\n0.29 0.00 0.39\nI\n0.21 0.00 0.89\nI\n0.71 1.00 0.61", + "slices": "Al Al Al Al I I I I I I I I I I I I 0 4 - o o 0 12 - o + 0 8 o o + 0 14 o + o 1 13 o o o 1 5 o o o 1 15 o - o 1 9 o o o 2 12 o - o 2 10 o o - 2 14 + o - 2 6 + o o 3 11 o o o 3 13 o + o 3 7 o o o 3 15 o o o " + }, + { + "local_env": "P-62m\nMn (1b) [Er]123[Er]456[Er]783[Mn]39%10%11%124[Er]4%131[Er]123[Er]2%11%13[Er]6%104[Er]579[Er]8%1212\nBi (2c) [Er]1[Er]234[Er][Er]561[Bi]4[Er]([Er]2)([Er]3)([Er]5)[Er]6\nEr (3f) [Er]1[Bi]2[Er][Bi]1[Er]1342[Mn]256[Er]783([Mn]31([Er]427([Er]5)[Er]3)[Er]8)[Er]6\nEr (3g) [Er]1[Bi]2[Er]3[Er]4[Bi]1[Er]1562[Mn]234[Er@@]36[Bi]5[Er][Bi]1[Er]23", + "composition": "Bi2Er6Mn", + "cif_symmetrized": "data_Er6MnBi2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.24\n_cell_length_b 8.24\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Er6MnBi2\n_chemical_formula_sum 'Er6 Mn1 Bi2'\n_cell_volume 250.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.23 0.0 1.0\n Er Er1 3 0.0 0.61 0.5 1.0\n Mn Mn2 1 0.0 0.0 0.5 1.0\n Bi Bi3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Er6MnBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.24\n_cell_length_b 8.24\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er6MnBi2\n_chemical_formula_sum 'Er6 Mn1 Bi2'\n_cell_volume 250.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.23 0.0 0.0 1.0\n Er Er2 1 0.0 0.61 0.5 1.0\n Er Er3 1 0.39 0.39 0.5 1.0\n Er Er4 1 0.77 0.77 0.0 1.0\n Er Er5 1 0.0 0.23 0.0 1.0\n Er Er6 1 0.61 0.0 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Bi Bi7 1 0.33 0.67 0.0 1.0\n Bi Bi8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Er\nEr 1 6.6\nEr 1 3.5 2 39\nEr 3 3.8 1 101 2 -103\nEr 1 3.3 3 62 2 7\nEr 1 3.8 3 74 4 92\nMn 5 2.9 1 55 3 -71\nBi 5 3.2 4 30 3 113\nBi 4 3.2 1 30 6 35", + "mbid": "mb-log-kvrh-04778", + "atom_sequences": "Er Er Er Er Er Er Mn Bi Bi", + "atom_sequences_plusplus": "Er Er Er Er Er Er Mn Bi Bi 8.24 8.24 4.26 90 90 120", + "crystal_text_llm": "8.2 8.2 4.3\n90 90 119\nEr\n0.23 0.00 0.00\nEr\n0.00 0.61 0.50\nEr\n0.39 0.39 0.50\nEr\n0.77 0.77 0.00\nEr\n0.00 0.23 0.00\nEr\n0.61 0.00 0.50\nMn\n0.00 0.00 0.50\nBi\n0.33 0.67 0.00\nBi\n0.67 0.33 0.00", + "slices": "Er Er Er Er Er Er Mn Bi Bi 0 1 o - - 0 1 o - o 0 3 - - o 0 6 o o - 0 6 o o o 0 2 o o - 0 2 o o o 0 4 o o o 0 7 o - o 0 8 o o o 0 5 o o o 0 5 o o - 1 8 - o o 1 8 - o + 1 3 - o o 1 3 - o + 1 6 o + o 1 4 o o o 1 4 o o + 1 7 o o o 1 7 o o + 2 4 o o o 2 4 o o + 2 6 o o o 2 7 o o o 2 7 o o + 2 8 o o o 2 8 o o + 2 3 o o o 2 3 o o + 3 7 o o o 3 5 o + - 3 5 o + o 3 8 o o o 3 6 + + - 3 6 + + o 3 4 + + o 4 5 - o - 4 5 - o o 4 8 - o o 4 6 o o - 4 6 o o o 4 7 o o o 5 7 o - o 5 7 o - + 5 8 o o o 5 8 o o + 5 6 + o o " + }, + { + "local_env": "I4_1/amd\nSi (2a) [O][Si]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8h) [Zr][Si]O[Zr]", + "composition": "O8Si2Zr2", + "cif_symmetrized": "data_ZrSiO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.71\n_cell_length_b 6.71\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ZrSiO4\n_chemical_formula_sum 'Zr4 Si4 O16'\n_cell_volume 271.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.5 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n O O2 16 0.0 0.18 0.82 1.0\n", + "cif_p1": "data_ZrSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSiO4\n_chemical_formula_sum 'Zr2 Si2 O8'\n_cell_volume 135.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.12 0.88 0.25 1.0\n Zr Zr11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.8 0.37 0.07 1.0\n O O1 1 0.74 0.8 0.93 1.0\n O O2 1 0.37 0.8 0.57 1.0\n O O3 1 0.8 0.74 0.43 1.0\n O O4 1 0.26 0.2 0.07 1.0\n O O5 1 0.2 0.63 0.93 1.0\n O O6 1 0.2 0.26 0.57 1.0\n O O7 1 0.63 0.2 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 7.7\nSi 2 3.7 1 28\nSi 3 3.7 1 50 2 0\nO 3 1.6 2 106 4 163\nO 4 1.6 3 74 2 61\nO 4 1.6 1 17 6 0\nO 3 1.6 5 97 7 -33\nO 3 1.6 8 116 5 -124\nO 4 1.6 7 116 6 124\nO 4 1.6 10 97 6 124\nO 3 1.6 2 17 9 0", + "mbid": "mb-log-kvrh-04781", + "atom_sequences": "Zr Zr Si Si O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Si Si O O O O O O O O 5.62 5.62 5.62 106 106 115", + "crystal_text_llm": "5.6 5.6 5.6\n106 106 115\nZr\n0.12 0.88 0.25\nZr\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.80 0.37 0.07\nO\n0.74 0.80 0.93\nO\n0.37 0.80 0.57\nO\n0.80 0.74 0.43\nO\n0.26 0.20 0.07\nO\n0.20 0.63 0.93\nO\n0.20 0.26 0.57\nO\n0.63 0.20 0.43", + "slices": "Zr Zr Si Si O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 8 o o o 2 7 o o o 2 4 o o o 2 11 o o o 3 6 o o o 3 9 o o o 3 10 o o o 3 5 o o o " + }, + { + "local_env": "Pmmn\nI (2a) I[Zr][Zr](I)I.[I].[I]\nN (2a) [Zr][N]([Zr])([Zr])[Zr]\nZr (2b) [N][Zr](I)(I)([N])([N])[N]", + "composition": "I2N2Zr2", + "cif_symmetrized": "data_ZrIN\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.77\n_cell_length_b 4.16\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural ZrIN\n_chemical_formula_sum 'Zr2 I2 N2'\n_cell_volume 155.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.91 1.0\n I I1 2 0.0 0.0 0.32 1.0\n N N2 2 0.0 0.0 0.98 1.0\n", + "cif_p1": "data_ZrIN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 4.16\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIN\n_chemical_formula_sum 'Zr2 I2 N2'\n_cell_volume 155.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.75 0.91 1.0\n Zr Zr3 1 0.75 0.25 0.09 1.0\n I I4 1 0.75 0.75 0.68 1.0\n I I5 1 0.25 0.25 0.32 1.0\n N N0 1 0.25 0.25 0.98 1.0\n N N1 1 0.75 0.75 0.02 1.0\n", + "zmatrix": "Zr\nZr 1 8.6\nI 1 3.0 2 29\nI 2 3.0 3 43 1 0\nN 1 2.2 3 103 4 71\nN 2 2.2 4 103 3 -71", + "mbid": "mb-log-kvrh-04798", + "atom_sequences": "Zr Zr I I N N", + "atom_sequences_plusplus": "Zr Zr I I N N 3.77 4.16 9.88 90 90 90", + "crystal_text_llm": "3.8 4.2 9.9\n90 90 90\nZr\n0.25 0.75 0.91\nZr\n0.75 0.25 0.09\nI\n0.75 0.75 0.68\nI\n0.25 0.25 0.32\nN\n0.25 0.25 0.98\nN\n0.75 0.75 0.02", + "slices": "Zr Zr I I N N 0 5 - o + 0 5 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 - o o 1 4 o o - 1 4 + o - 1 5 o - o 1 5 o o o 1 3 + o o 1 3 o o o 2 5 o o + 3 4 o o - " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Cu@]34[Cu@]51[Cu@@]16[Cu@@]73[Si@]34[Y]489%10[Si@]%112[Cu@@]2%12[Cu@@]%13%11[Si@@]39[Cu@@]3%13[Cu@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCu (2d) [Cu]1[Si]234[Y][Si]56([Y]2)[Cu]2784[Si]41([Y][Si]8([Cu]32)([Y]4)[Cu]6)[Cu]57\nSi (2e) [Y]1[Si]234[Si]5671[Cu@]18[Y@@]93[Y]3%104[Y@@]42[Cu@]51[Cu]7%104[Cu]6893", + "composition": "Cu2Si2Y", + "cif_symmetrized": "data_Y(CuSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(CuSi)2\n_chemical_formula_sum 'Y2 Cu4 Si4'\n_cell_volume 157.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(CuSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.72\n_cell_angle_alpha 110.36\n_cell_angle_beta 110.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(CuSi)2\n_chemical_formula_sum 'Y1 Cu2 Si2'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.62 0.62 0.24 1.0\n Si Si4 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Y\nCu 1 3.2\nCu 2 2.8 1 64\nSi 2 2.4 3 54 1 -76\nSi 2 2.4 3 54 1 104", + "mbid": "mb-log-kvrh-04799", + "atom_sequences": "Y Cu Cu Si Si", + "atom_sequences_plusplus": "Y Cu Cu Si Si 3.98 3.98 5.72 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", + "slices": "Y Cu Cu Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P-6m2\nSe (1a) [Ho][Ho][Se][HoH].[HoH].[HoH2].[HoH2]\nH (1d) [Se]1[HoH]23[Se][Ho]45([Ho]1([Se]3)([Se]4)[Se]5)[Se]2\nHo (1f) [Se][HoH3]([Se])[Se].[Se].[Se].[Se]", + "composition": "HHoSe", + "cif_symmetrized": "data_HoHSe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural HoHSe\n_chemical_formula_sum 'Ho1 H1 Se1'\n_cell_volume 49.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.67 0.33 0.5 1.0\n H H1 1 0.33 0.67 0.5 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HoHSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoHSe\n_chemical_formula_sum 'Ho1 H1 Se1'\n_cell_volume 49.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.67 0.33 0.5 1.0\n H H0 1 0.33 0.67 0.5 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ho\nH 1 2.2\nSe 2 2.9 1 68", + "mbid": "mb-log-kvrh-04804", + "atom_sequences": "Ho H Se", + "atom_sequences_plusplus": "Ho H Se 3.82 3.82 3.9 90 90 120", + "crystal_text_llm": "3.8 3.8 3.9\n90 90 120\nHo\n0.67 0.33 0.50\nH\n0.33 0.67 0.50\nSe\n0.00 0.00 0.00", + "slices": "Ho H Se 0 1 o o o 0 1 o - o 0 1 + o o 0 2 + o + 0 2 + o o 0 2 + + + 0 2 + + o 0 2 o o + 0 2 o o o 1 2 + + + 1 2 + + o 1 2 o + + 1 2 o + o 1 2 o o + 1 2 o o o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Tb]12[Si]3[Tb]4[Si@@]51[Fe]1634[Si@]32[Tb]5[Si]6[Tb]13\nTb (2c) [Si]12[Tb@]34[Si@@]56[Tb@@]73[Si]3[Fe]892[Fe]2%101[Si@]1%11[Tb@@]45[Tb@]67[Si@]45[Tb]6821[Fe]%10%114[Fe]3956\nSi (2c) [Tb]123[Tb]456[Fe]783[Fe]392[Tb]2%101[Tb]14[Fe]457[Si]6832[Fe]9%1014", + "composition": "Fe2Si2Tb2", + "cif_symmetrized": "data_TbFeSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbFeSi\n_chemical_formula_sum 'Tb2 Fe2 Si2'\n_cell_volume 107.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.31 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_TbFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeSi\n_chemical_formula_sum 'Tb2 Fe2 Si2'\n_cell_volume 107.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.75 0.75 0.31 1.0\n Tb Tb5 1 0.25 0.25 0.69 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.82 1.0\n Si Si1 1 0.25 0.25 0.18 1.0\n", + "zmatrix": "Tb\nTb 1 3.8\nFe 1 2.9 2 95\nFe 3 2.9 1 60 2 93\nSi 2 3.0 1 58 3 150\nSi 3 2.3 4 52 1 86", + "mbid": "mb-log-kvrh-04812", + "atom_sequences": "Tb Tb Fe Fe Si Si", + "atom_sequences_plusplus": "Tb Tb Fe Fe Si Si 4.04 4.04 6.6 90 90 90", + "crystal_text_llm": "4.0 4.0 6.6\n90 90 90\nTb\n0.75 0.75 0.31\nTb\n0.25 0.25 0.69\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.82\nSi\n0.25 0.25 0.18", + "slices": "Tb Tb Fe Fe Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nTi (4e) [O][Ti]([O])([O])[O]", + "composition": "Ba8O16Ti4", + "cif_symmetrized": "data_Ba2TiO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.24\n_cell_length_b 7.77\n_cell_length_c 12.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ba2TiO4\n_chemical_formula_sum 'Ba8 Ti4 O16'\n_cell_volume 517.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.02 0.0 0.3 1.0\n Ba Ba1 4 0.31 0.66 0.57 1.0\n Ti Ti2 4 0.34 0.22 0.58 1.0\n O O3 4 0.14 0.17 0.14 1.0\n O O4 4 0.27 0.18 0.93 1.0\n O O5 4 0.28 0.51 0.06 1.0\n O O6 4 0.33 0.74 0.31 1.0\n", + "cif_p1": "data_Ba2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 7.77\n_cell_length_c 10.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2TiO4\n_chemical_formula_sum 'Ba8 Ti4 O16'\n_cell_volume 517.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.72 1.0 0.7 1.0\n Ba Ba21 1 0.78 0.5 0.8 1.0\n Ba Ba22 1 0.28 0.0 0.3 1.0\n Ba Ba23 1 0.22 0.5 0.2 1.0\n Ba Ba24 1 0.27 0.66 0.57 1.0\n Ba Ba25 1 0.23 0.16 0.93 1.0\n Ba Ba26 1 0.73 0.34 0.43 1.0\n Ba Ba27 1 0.77 0.84 0.07 1.0\n Ti Ti16 1 0.24 0.22 0.58 1.0\n Ti Ti17 1 0.26 0.72 0.92 1.0\n Ti Ti18 1 0.76 0.78 0.42 1.0\n Ti Ti19 1 0.74 0.28 0.08 1.0\n O O0 1 0.16 0.32 0.43 1.0\n O O1 1 0.34 0.82 0.07 1.0\n O O2 1 0.84 0.68 0.57 1.0\n O O3 1 0.66 0.18 0.93 1.0\n O O4 1 0.49 0.33 0.64 1.0\n O O5 1 0.01 0.83 0.86 1.0\n O O6 1 0.51 0.67 0.36 1.0\n O O7 1 0.99 0.17 0.14 1.0\n O O8 1 0.02 0.26 0.69 1.0\n O O9 1 0.48 0.76 0.81 1.0\n O O10 1 0.98 0.74 0.31 1.0\n O O11 1 0.52 0.24 0.19 1.0\n O O12 1 0.71 0.01 0.44 1.0\n O O13 1 0.79 0.51 0.06 1.0\n O O14 1 0.29 0.99 0.56 1.0\n O O15 1 0.21 0.49 0.94 1.0\n", + "zmatrix": "Ba\nBa 1 4.0\nBa 2 7.1 1 107\nBa 3 4.0 2 73 1 0\nBa 1 4.0 2 61 4 30\nBa 2 4.6 5 78 3 -71\nBa 3 4.0 4 61 2 -30\nBa 4 4.6 7 78 5 104\nTi 5 3.4 3 32 6 -4\nTi 5 3.7 2 60 6 63\nTi 7 3.4 1 32 8 4\nTi 7 3.7 4 60 8 -63\nO 9 1.8 4 14 3 -84\nO 8 2.7 4 37 11 -118\nO 11 1.8 2 14 1 84\nO 6 2.7 2 37 9 118\nO 9 1.8 2 14 7 7\nO 10 1.8 5 79 1 111\nO 11 1.8 4 14 5 -7\nO 12 1.8 7 79 3 -111\nO 9 1.8 6 49 13 -31\nO 10 1.8 1 21 2 -23\nO 11 1.8 8 49 15 31\nO 12 1.8 3 21 4 23\nO 7 2.6 3 48 24 -119\nO 12 1.8 8 9 20 -54\nO 5 2.6 1 48 22 119\nO 10 1.8 6 9 18 54", + "mbid": "mb-log-kvrh-04818", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O 6.24 7.77 10.68 90 93 90", + "crystal_text_llm": "6.2 7.8 10.7\n90 93 90\nBa\n0.72 1.00 0.70\nBa\n0.78 0.50 0.80\nBa\n0.28 0.00 0.30\nBa\n0.22 0.50 0.20\nBa\n0.27 0.66 0.57\nBa\n0.23 0.16 0.93\nBa\n0.73 0.34 0.43\nBa\n0.77 0.84 0.07\nTi\n0.24 0.22 0.58\nTi\n0.26 0.72 0.92\nTi\n0.76 0.78 0.42\nTi\n0.74 0.28 0.08\nO\n0.16 0.32 0.43\nO\n0.34 0.82 0.07\nO\n0.84 0.68 0.57\nO\n0.66 0.18 0.93\nO\n0.49 0.33 0.64\nO\n0.01 0.83 0.86\nO\n0.51 0.67 0.36\nO\n0.99 0.17 0.14\nO\n0.02 0.26 0.69\nO\n0.48 0.76 0.81\nO\n0.98 0.74 0.31\nO\n0.52 0.24 0.19\nO\n0.71 0.01 0.44\nO\n0.79 0.51 0.06\nO\n0.29 0.99 0.56\nO\n0.21 0.49 0.94", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O 0 26 o o o 0 21 o o o 0 24 o + o 0 16 o + o 0 15 o + o 0 14 o o o 0 17 + o o 0 20 + + o 1 16 o o o 1 15 o o o 1 21 o o o 1 20 + o o 1 27 + o o 1 14 o o o 1 17 + o o 1 25 o o + 2 22 - - o 2 19 - o o 2 12 o o o 2 13 o - o 2 26 o - o 2 18 o - o 2 23 o o o 2 24 o o o 3 27 o o - 3 19 - o o 3 12 o o o 3 25 - o o 3 22 - o o 3 23 o o o 3 13 o o o 3 18 o o o 4 12 o o o 4 14 - o o 4 16 o o o 4 26 o o o 4 18 o o o 4 21 o o o 5 17 o - o 5 20 o o o 5 27 o o o 5 19 - o + 5 13 o - + 5 15 o o o 6 23 o o o 6 24 o o o 6 16 o o o 6 18 o o o 6 12 + o o 6 14 o o o 7 13 o o o 7 15 o + - 7 17 + o - 7 25 o o o 7 22 o o o 7 19 o + o 8 12 o o o 8 20 o o o 8 26 o - o 8 16 o o o 9 27 o o o 9 17 o o o 9 21 o o o 9 13 o o + 10 18 o o o 10 24 o + o 10 22 o o o 10 14 o o o 11 15 o o - 11 23 o o o 11 19 o o o 11 25 o o o " + }, + { + "local_env": "Cmmm\nPb (1a) [Ni]1234[Pb@]56[Ho]789%10[Ho]%11%124[Ho]4%131[Ho]1%142[Ho]23%11[Ho]3%1157[Ni]568[Ho]%10%13([Pb@@]9%124)[Ho]%14%115[Pb@]123\nNi (2i) [Pb]123[Ho]4567[Ho]89%101[Ho]1%11%122[Ho]2%1334[Ho]345[Ni]568[Ni]7912[Ni]%12%134[Ho]%10%1135\nHo (2j) [Pb][Ni]1[Ni]2[Ho]341([Ni]2[Pb])[Ni]([Ni]3[Pb])[Ni]4[Pb]", + "composition": "Ho2Ni2Pb", + "cif_symmetrized": "data_Ho2Ni2Pb\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.92\n_cell_length_b 14.27\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ho2Ni2Pb\n_chemical_formula_sum 'Ho4 Ni4 Pb2'\n_cell_volume 207.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.36 0.5 1.0\n Ni Ni1 4 0.0 0.2 0.0 1.0\n Pb Pb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ho2Ni2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.92\n_cell_length_c 7.4\n_cell_angle_alpha 105.35\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2Ni2Pb\n_chemical_formula_sum 'Ho2 Ni2 Pb1'\n_cell_volume 103.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.5 0.64 0.28 1.0\n Ho Ho3 1 0.5 0.36 0.72 1.0\n Ni Ni0 1 0.0 0.2 0.4 1.0\n Ni Ni1 1 0.0 0.8 0.6 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 3.7\nNi 1 2.8 2 51\nNi 3 2.4 2 63 1 -70\nPb 3 2.9 1 72 4 143", + "mbid": "mb-log-kvrh-04820", + "atom_sequences": "Ho Ho Ni Ni Pb", + "atom_sequences_plusplus": "Ho Ho Ni Ni Pb 3.72 3.92 7.4 105 90 90", + "crystal_text_llm": "3.7 3.9 7.4\n105 90 90\nHo\n0.50 0.64 0.28\nHo\n0.50 0.36 0.72\nNi\n0.00 0.20 0.40\nNi\n0.00 0.80 0.60\nPb\n0.00 0.00 0.00", + "slices": "Ho Ho Ni Ni Pb 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 1 2 o o o 1 2 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o + 1 4 o + + 1 4 + o + 1 4 + + + 2 4 o o o 2 3 o - o 2 3 o o o 3 4 o + + 4 4 + o o " + }, + { + "local_env": "Pnma\nEu (4c) F[Eu](F)(F)(F)(F)F.[F].[F].[F]\nF (4c) F[Eu](F)(F)(F)F.F[Eu](F)(F)F.F[Eu]F\nF (8d) F[Eu](F)(F)F.F[Eu](F)F.F[Eu](F)F", + "composition": "Eu4F12", + "cif_symmetrized": "data_EuF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.68\n_cell_length_b 7.13\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural EuF3\n_chemical_formula_sum 'Eu4 F12'\n_cell_volume 212.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.13 0.75 0.56 1.0\n F F1 8 0.16 0.07 0.39 1.0\n F F2 4 0.02 0.25 0.92 1.0\n", + "cif_p1": "data_EuF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 6.68\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuF3\n_chemical_formula_sum 'Eu4 F12'\n_cell_volume 212.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu12 1 0.94 0.63 0.75 1.0\n Eu Eu13 1 0.44 0.87 0.25 1.0\n Eu Eu14 1 0.56 0.13 0.75 1.0\n Eu Eu15 1 0.06 0.37 0.25 1.0\n F F0 1 0.39 0.16 0.43 1.0\n F F1 1 0.89 0.34 0.57 1.0\n F F2 1 0.11 0.66 0.07 1.0\n F F3 1 0.61 0.84 0.93 1.0\n F F4 1 0.58 0.52 0.25 1.0\n F F5 1 0.08 0.98 0.75 1.0\n F F6 1 0.92 0.02 0.25 1.0\n F F7 1 0.42 0.48 0.75 1.0\n F F8 1 0.39 0.16 0.07 1.0\n F F9 1 0.89 0.34 0.93 1.0\n F F10 1 0.11 0.66 0.43 1.0\n F F11 1 0.61 0.84 0.57 1.0\n", + "zmatrix": "Eu\nEu 1 4.5\nEu 1 3.8 2 95\nEu 2 3.8 3 47 1 180\nF 3 2.4 4 20 1 -114\nF 1 2.4 3 38 5 -47\nF 4 2.4 2 38 5 -152\nF 1 2.4 6 135 3 -40\nF 2 2.4 4 42 7 -118\nF 8 2.9 2 54 1 -163\nF 5 2.9 6 67 9 90\nF 3 2.4 1 42 6 -118\nF 4 2.4 5 66 9 76\nF 1 2.4 3 38 6 -123\nF 4 2.4 2 38 7 -123\nF 2 2.4 1 20 8 12", + "mbid": "mb-log-kvrh-04828", + "atom_sequences": "Eu Eu Eu Eu F F F F F F F F F F F F", + "atom_sequences_plusplus": "Eu Eu Eu Eu F F F F F F F F F F F F 4.47 6.68 7.13 90 90 90", + "crystal_text_llm": "4.5 6.7 7.1\n90 90 90\nEu\n0.94 0.63 0.75\nEu\n0.44 0.87 0.25\nEu\n0.56 0.13 0.75\nEu\n0.06 0.37 0.25\nF\n0.39 0.16 0.43\nF\n0.89 0.34 0.57\nF\n0.11 0.66 0.07\nF\n0.61 0.84 0.93\nF\n0.58 0.52 0.25\nF\n0.08 0.98 0.75\nF\n0.92 0.02 0.25\nF\n0.42 0.48 0.75\nF\n0.39 0.16 0.07\nF\n0.89 0.34 0.93\nF\n0.11 0.66 0.43\nF\n0.61 0.84 0.57", + "slices": "Eu Eu Eu Eu F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 11 o o o 0 11 + o o 0 15 o o o 0 7 o o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 10 - + o 1 10 o + o 1 7 o o - 1 15 o o o 1 8 o o o 2 9 o - o 2 9 + - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 8 o o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 9 + - o 5 14 + o o 5 13 o o o 5 10 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 6 9 o o - 7 11 o o o 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 7 8 o o + 8 12 o o o 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 9 15 - o o 9 15 o o o 9 13 - + o 9 14 o o o 9 12 o + + 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o " + }, + { + "local_env": "P4/nmm\nN (2a) [N]1[U]2[N][U]3[N]42[U]1[N][U]4[N]3\nTe (2c) [N]1[U@@]23[Te][U@]41[N][U]15([Te]4)[N][U]([N]2)([Te]3)([Te]1)[Te]5.[Te].[Te].[Te].[Te]\nU (2c) [N][U]([N])([N])[N]", + "composition": "N2Te2U2", + "cif_symmetrized": "data_UTeN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UTeN\n_chemical_formula_sum 'U2 Te2 N2'\n_cell_volume 124.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.14 1.0\n Te Te1 2 0.0 0.5 0.66 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_UTeN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeN\n_chemical_formula_sum 'U2 Te2 N2'\n_cell_volume 124.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.14 1.0\n U U5 1 0.25 0.25 0.86 1.0\n Te Te2 1 0.75 0.75 0.66 1.0\n Te Te3 1 0.25 0.25 0.34 1.0\n N N0 1 0.25 0.75 0.0 1.0\n N N1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "U\nU 1 6.6\nTe 2 3.2 1 34\nTe 1 3.2 3 58 2 0\nN 1 2.3 4 76 3 -141\nN 1 2.3 5 75 4 79", + "mbid": "mb-log-kvrh-04835", + "atom_sequences": "U U Te Te N N", + "atom_sequences_plusplus": "U U Te Te N N 3.86 3.86 8.34 90 90 90", + "crystal_text_llm": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.14\nU\n0.25 0.25 0.86\nTe\n0.75 0.75 0.66\nTe\n0.25 0.25 0.34\nN\n0.25 0.75 0.00\nN\n0.75 0.25 0.00", + "slices": "U U Te Te N N 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 2 o o - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 5 - o + 1 5 o o + 1 4 o - + 1 4 o o + 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o + 2 4 + o + 2 2 + o o 2 2 o + o 2 5 o o + 2 5 o + + 3 5 - o o 3 5 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Ge]12[Rh@]34[Rh@]51[Rh@@]16[Rh@]73[Ge@]34[Y]489%10[Ge@]%112[Rh@]2%12[Rh@@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Y][Ge@]12[Rh][Ge@]34[Rh]5672[Rh@]21[Y][Ge@@]16[Rh@]37[Y][Rh]1[Ge@]52[Y]4\nGe (2e) [Ge]123[Y]456[Y]781[Y]192[Y]234[Rh]345[Rh]567[Rh]681[Rh]923[Ge]456", + "composition": "Ge2Rh2Y", + "cif_symmetrized": "data_Y(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 10.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(GeRh)2\n_chemical_formula_sum 'Y2 Ge4 Rh4'\n_cell_volume 178.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.97\n_cell_angle_alpha 110.34\n_cell_angle_beta 110.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(GeRh)2\n_chemical_formula_sum 'Y1 Ge2 Rh2'\n_cell_volume 89.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n Rh Rh4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nGe 1 3.2\nGe 1 3.9 2 67\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-04836", + "atom_sequences": "Y Ge Ge Rh Rh", + "atom_sequences_plusplus": "Y Ge Ge Rh Rh 4.15 4.15 5.97 110 110 90", + "crystal_text_llm": "4.1 4.1 6.0\n110 110 90\nY\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "Y Ge Ge Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Hf]1[Hf]2[Hf]3C42[Hf]1[Hf]4[Hf]3\nSn (2d) [Sn]1[Hf]23[Sn][Hf]41[Hf]156[Hf]784[Sn][Hf]42([Hf]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nHf (4f) [C][Hf]([Sn])([Sn])([Sn])([C])[C]", + "composition": "C2Hf4Sn2", + "cif_symmetrized": "data_Hf2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf2SnC\n_chemical_formula_sum 'Hf4 Sn2 C2'\n_cell_volume 140.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SnC\n_chemical_formula_sum 'Hf4 Sn2 C2'\n_cell_volume 140.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.33 0.67 0.08 1.0\n Hf Hf5 1 0.67 0.33 0.58 1.0\n Hf Hf6 1 0.67 0.33 0.92 1.0\n Hf Hf7 1 0.33 0.67 0.42 1.0\n Sn Sn2 1 0.33 0.67 0.75 1.0\n Sn Sn3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 7.5\nHf 2 4.8 1 165\nHf 2 3.1 1 23 3 0\nSn 2 3.1 3 39 4 0\nSn 4 3.1 1 39 2 0\nC 1 2.3 6 99 4 -132\nC 2 2.3 4 47 6 -90", + "mbid": "mb-log-kvrh-04838", + "atom_sequences": "Hf Hf Hf Hf Sn Sn C C", + "atom_sequences_plusplus": "Hf Hf Hf Hf Sn Sn C C 3.33 3.33 14.58 90 90 120", + "crystal_text_llm": "3.3 3.3 14.6\n90 90 120\nHf\n0.33 0.67 0.08\nHf\n0.67 0.33 0.58\nHf\n0.67 0.33 0.92\nHf\n0.33 0.67 0.42\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Hf Hf Hf Hf Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o o o 1 7 + o o 1 7 + + o 1 4 + o o 1 4 o o o 1 4 o - o 2 6 o o + 2 6 + o + 2 6 + + + 2 4 + o o 2 4 o o o 2 4 o - o 3 7 o + o 3 7 o o o 3 7 + + o 3 5 o o o 3 5 o + o 3 5 - o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pm-3m\nTh (1a) [Pb][Th]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]\nPb (3c) [Pb]1[Th]234[Pb][Th]561[Pb]14[Th]4([Pb]2)([Pb]3)[Pb][Th]1([Pb]5)([Pb]6)[Pb]4", + "composition": "Pb3Th", + "cif_symmetrized": "data_ThPb3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThPb3\n_chemical_formula_sum 'Th1 Pb3'\n_cell_volume 119.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Pb Pb1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ThPb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThPb3\n_chemical_formula_sum 'Th1 Pb3'\n_cell_volume 119.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th3 1 0.0 0.0 0.0 1.0\n Pb Pb0 1 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.5 0.5 0.0 1.0\n Pb Pb2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Th\nPb 1 3.5\nPb 1 3.5 2 60\nPb 1 3.5 2 60 3 71", + "mbid": "mb-log-kvrh-04839", + "atom_sequences": "Th Pb Pb Pb", + "atom_sequences_plusplus": "Th Pb Pb Pb 4.93 4.93 4.93 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nTh\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.00 0.50", + "slices": "Th Pb Pb Pb 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Cu]234[Y]5678[Y]9%10%112[Y]2%123[Y]345[Y]45%13[Cu]%14%151[Y]19([Y]64%14([Mg]7)[Cu]8%101)([Y]25%15[Cu]%123%13)[Mg]%11\nCu (4g) [Mg]1[Y]234[Y]561[Y]1784[Cu]49%103[Y@@]32[Y]254[Cu]619[Y]7%1032[Mg]8\nY (4h) [Mg]1[Cu]2[Mg][Cu]3[Cu]1[Y]1423[Cu]2[Mg][Cu]4[Cu]1[Mg]2", + "composition": "Cu4Mg2Y4", + "cif_symmetrized": "data_Y2MgCu2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Y2MgCu2\n_chemical_formula_sum 'Y4 Mg2 Cu4'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.17 0.33 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Cu Cu2 4 0.12 0.62 0.0 1.0\n", + "cif_p1": "data_Y2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 7.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2MgCu2\n_chemical_formula_sum 'Y4 Mg2 Cu4'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.5 0.33 0.83 1.0\n Y Y7 1 0.5 0.17 0.33 1.0\n Y Y8 1 0.5 0.83 0.67 1.0\n Y Y9 1 0.5 0.67 0.17 1.0\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.88 0.38 1.0\n Cu Cu3 1 0.0 0.62 0.88 1.0\n Cu Cu4 1 0.0 0.12 0.62 1.0\n Cu Cu5 1 0.0 0.38 0.12 1.0\n", + "zmatrix": "Y\nY 1 4.0\nY 1 4.0 2 90\nY 3 4.0 2 45 1 180\nMg 3 3.4 1 54 2 42\nMg 2 3.4 5 107 4 -88\nCu 4 2.9 3 47 5 77\nCu 3 2.9 1 47 5 77\nCu 1 2.9 2 47 5 77\nCu 2 2.9 4 47 5 77", + "mbid": "mb-log-kvrh-04845", + "atom_sequences": "Y Y Y Y Mg Mg Cu Cu Cu Cu", + "atom_sequences_plusplus": "Y Y Y Y Mg Mg Cu Cu Cu Cu 3.68 7.68 7.68 90 90 90", + "crystal_text_llm": "3.7 7.7 7.7\n90 90 90\nY\n0.50 0.33 0.83\nY\n0.50 0.17 0.33\nY\n0.50 0.83 0.67\nY\n0.50 0.67 0.17\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nCu\n0.00 0.88 0.38\nCu\n0.00 0.62 0.88\nCu\n0.00 0.12 0.62\nCu\n0.00 0.38 0.12", + "slices": "Y Y Y Y Mg Mg Cu Cu Cu Cu 0 8 o o o 0 8 + o o 0 5 o o + 0 5 + o + 0 4 o o o 0 4 + o o 0 9 o o + 0 9 + o + 0 7 o o o 0 7 + o o 1 5 o o o 1 5 + o o 1 8 o o o 1 8 + o o 1 6 o - o 1 6 + - o 1 9 o o o 1 9 + o o 1 4 o o o 1 4 + o o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 8 o + o 2 8 + + o 2 6 o o o 2 6 + o o 2 5 o + + 2 5 + + + 3 9 o o o 3 9 + o o 3 7 o o - 3 7 + o - 3 4 o o o 3 4 + o o 3 5 o + o 3 5 + + o 3 6 o o o 3 6 + o o 4 4 + o o 4 9 o o o 4 8 o o o 4 6 o o o 4 7 o o o 5 5 + o o 5 7 o - - 5 6 o - o 5 8 o o - 5 9 o o o 6 8 o + o 7 9 o o + " + }, + { + "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nTa (2a) [O][Ta]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Ta].[Li][Ta]", + "composition": "Li2O6Ta2", + "cif_symmetrized": "data_LiTaO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 13.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li6 Ta6 O18'\n_cell_volume 327.4\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.28 1.0\n Ta Ta1 6 0.0 0.0 0.5 1.0\n O O2 18 0.05 0.34 0.07 1.0\n", + "cif_p1": "data_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 56.14\n_cell_angle_beta 56.14\n_cell_angle_gamma 56.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 109.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Ta Ta8 1 1.0 1.0 1.0 1.0\n Ta Ta9 1 0.5 0.5 0.5 1.0\n O O2 1 0.62 0.23 0.86 1.0\n O O3 1 0.73 0.12 0.36 1.0\n O O4 1 0.12 0.36 0.73 1.0\n O O5 1 0.36 0.73 0.12 1.0\n O O6 1 0.86 0.62 0.23 1.0\n O O7 1 0.23 0.86 0.62 1.0\n", + "zmatrix": "Li\nLi 1 7.0\nTa 2 3.0 1 180\nTa 1 3.0 2 0 3 -90\nO 4 1.9 2 60 1 88\nO 4 2.1 1 50 5 59\nO 4 2.1 1 50 6 -120\nO 4 2.1 1 50 7 -120\nO 4 1.9 8 89 6 91\nO 4 1.9 7 89 8 91", + "mbid": "mb-log-kvrh-04853", + "atom_sequences": "Li Li Ta Ta O O O O O O", + "atom_sequences_plusplus": "Li Li Ta Ta O O O O O O 5.53 5.53 5.53 56 56 56", + "crystal_text_llm": "5.5 5.5 5.5\n56 56 56\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nTa\n1.00 1.00 1.00\nTa\n0.50 0.50 0.50\nO\n0.62 0.23 0.86\nO\n0.73 0.12 0.36\nO\n0.12 0.36 0.73\nO\n0.36 0.73 0.12\nO\n0.86 0.62 0.23\nO\n0.23 0.86 0.62", + "slices": "Li Li Ta Ta O O O O O O 0 9 o - o 0 8 - o o 0 6 o o o 0 4 o o - 0 5 o o o 0 7 o o o 1 7 o o + 1 4 o + o 1 6 + o o 1 8 o o + 1 5 o + o 1 9 + o o 2 8 o o + 2 4 o + o 2 5 o + + 2 9 + o o 2 7 + o + 2 6 + + o 3 6 o o o 3 7 o o o 3 9 o o o 3 5 o o o 3 4 o o o 3 8 o o o " + }, + { + "local_env": "P4_32_12\nHg (4a) [O][Hg][O].[O].[O]\nO (8b) [Ag]O[Hg].[Ag].[Hg]\nAg (8b) [O][Ag][O]", + "composition": "Ag8Hg4O8", + "cif_symmetrized": "data_Ag2HgO2\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural Ag2HgO2\n_chemical_formula_sum 'Ag8 Hg4 O8'\n_cell_volume 346.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 8 0.0 0.24 0.12 1.0\n Hg Hg1 4 0.22 0.22 0.5 1.0\n O O2 8 0.13 0.25 0.74 1.0\n", + "cif_p1": "data_Ag2HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2HgO2\n_chemical_formula_sum 'Ag8 Hg4 O8'\n_cell_volume 346.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.5 0.74 0.63 1.0\n Ag Ag9 1 1.0 0.76 0.62 1.0\n Ag Ag10 1 0.24 0.0 0.88 1.0\n Ag Ag11 1 0.76 1.0 0.38 1.0\n Ag Ag12 1 0.26 0.5 0.87 1.0\n Ag Ag13 1 0.0 0.24 0.12 1.0\n Ag Ag14 1 0.5 0.26 0.13 1.0\n Ag Ag15 1 0.74 0.5 0.37 1.0\n Hg Hg16 1 0.22 0.22 0.5 1.0\n Hg Hg17 1 0.28 0.72 0.25 1.0\n Hg Hg18 1 0.72 0.28 0.75 1.0\n Hg Hg19 1 0.78 0.78 0.0 1.0\n O O0 1 0.25 0.63 0.49 1.0\n O O1 1 0.75 0.37 0.99 1.0\n O O2 1 0.63 0.25 0.51 1.0\n O O3 1 0.13 0.25 0.74 1.0\n O O4 1 0.75 0.87 0.76 1.0\n O O5 1 0.37 0.75 0.01 1.0\n O O6 1 0.87 0.75 0.24 1.0\n O O7 1 0.25 0.13 0.26 1.0\n", + "zmatrix": "Ag\nAg 1 3.2\nAg 1 5.4 2 109\nAg 2 3.0 1 60 3 151\nAg 1 3.0 3 30 2 -123\nAg 1 6.2 5 87 3 55\nAg 6 3.2 1 58 4 55\nAg 7 3.0 1 31 2 1\nHg 3 3.5 6 14 7 42\nHg 7 3.4 8 64 1 35\nHg 1 3.4 5 64 8 -35\nHg 4 3.5 8 66 10 -74\nO 10 2.1 1 35 9 36\nO 11 2.1 5 72 3 -100\nO 11 2.1 8 35 9 36\nO 9 2.1 5 31 3 42\nO 1 2.1 2 42 4 -109\nO 10 2.1 12 40 7 -90\nO 12 2.1 8 31 4 42\nO 9 2.1 7 31 6 42", + "mbid": "mb-log-kvrh-04856", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 6.39 6.39 8.48 90 90 90", + "crystal_text_llm": "6.4 6.4 8.5\n90 90 90\nAg\n0.50 0.74 0.63\nAg\n1.00 0.76 0.62\nAg\n0.24 0.00 0.88\nAg\n0.76 1.00 0.38\nAg\n0.26 0.50 0.87\nAg\n0.00 0.24 0.12\nAg\n0.50 0.26 0.13\nAg\n0.74 0.50 0.37\nHg\n0.22 0.22 0.50\nHg\n0.28 0.72 0.25\nHg\n0.72 0.28 0.75\nHg\n0.78 0.78 0.00\nO\n0.25 0.63 0.49\nO\n0.75 0.37 0.99\nO\n0.63 0.25 0.51\nO\n0.13 0.25 0.74\nO\n0.75 0.87 0.76\nO\n0.37 0.75 0.01\nO\n0.87 0.75 0.24\nO\n0.25 0.13 0.26", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 0 12 o o o 0 16 o o o 1 16 o o o 1 12 + o o 2 15 o o o 2 17 o - + 3 14 o + o 3 18 o o o 4 15 o o o 4 17 o o + 5 13 - o - 5 19 o o o 6 19 o o o 6 13 o o - 7 14 o o o 7 18 o o o 8 15 o o o 8 19 o o o 9 12 o o o 9 17 o o o 10 14 o o o 10 13 o o o 11 16 o o - 11 18 o o o " + }, + { + "local_env": "I4/mcm\nNi (2a) [Ni]1234[Zr]567[Zr]89%101[Zr]1%11%122[Zr]235[Zr]35%137[Ni]7481[Zr]1%1225[Zr]2%10%11[Zr]693[Ni]%13712\nZr (4h) [Zr]1234[Zr@]56[Ni]7893[Zr]3%10%111[Zr]1%122[Zr]2%13%144[Zr]4%156[Ni]6%1657[Zr]583[Zr]37%10[Ni]8%10%111[Zr]1%122[Zr@]%144[Ni]27%101[Zr]9%1368[Zr]%15%16532", + "composition": "Ni2Zr4", + "cif_symmetrized": "data_Zr2Ni\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Zr2Ni\n_chemical_formula_sum 'Zr8 Ni4'\n_cell_volume 222.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.16 0.34 0.5 1.0\n Ni Ni1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Zr2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 75.73\n_cell_angle_beta 60.23\n_cell_angle_gamma 60.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Ni\n_chemical_formula_sum 'Zr4 Ni2'\n_cell_volume 111.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.34 0.5 0.83 1.0\n Zr Zr1 1 0.66 0.5 0.17 1.0\n Zr Zr2 1 0.84 0.83 0.5 1.0\n Zr Zr3 1 0.16 0.17 0.5 1.0\n Ni Ni4 1 0.75 0.0 0.0 1.0\n Ni Ni5 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nZr 2 3.4 1 64\nZr 1 3.4 2 64 3 -180\nNi 2 2.8 4 52 1 142\nNi 5 2.6 4 62 2 -134", + "mbid": "mb-log-kvrh-04880", + "atom_sequences": "Zr Zr Zr Zr Ni Ni", + "atom_sequences_plusplus": "Zr Zr Zr Zr Ni Ni 5.26 5.3 5.3 75 60 60", + "crystal_text_llm": "5.3 5.3 5.3\n75 60 60\nZr\n0.34 0.50 0.83\nZr\n0.66 0.50 0.17\nZr\n0.84 0.83 0.50\nZr\n0.16 0.17 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", + "slices": "Zr Zr Zr Zr Ni Ni 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 5 o o + 0 5 o + + 0 2 - o o 0 2 - o + 0 2 o - o 0 2 o o o 0 4 - + + 0 4 o o + 0 1 - o + 0 1 o o o 0 1 o o + 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o + o 1 3 + o - 1 3 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 5 o + o 1 5 + o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o + + 2 5 + + o 2 4 o + o 2 4 o + + 3 4 - o + 3 4 o o o 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nBr (2c) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBi (2c) [O][Bi]([O])[O].[O].[Br].[Br].[Br].[Br]", + "composition": "Bi2Br2O2", + "cif_symmetrized": "data_BiBrO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BiBrO\n_chemical_formula_sum 'Bi2 Br2 O2'\n_cell_volume 138.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.0 0.5 0.86 1.0\n Br Br1 2 0.0 0.5 0.32 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BiBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBrO\n_chemical_formula_sum 'Bi2 Br2 O2'\n_cell_volume 138.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi4 1 0.75 0.75 0.86 1.0\n Bi Bi5 1 0.25 0.25 0.14 1.0\n Br Br2 1 0.25 0.25 0.68 1.0\n Br Br3 1 0.75 0.75 0.32 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 6.9\nBr 1 3.2 2 36\nBr 2 3.2 3 60 1 0\nO 2 2.3 4 76 3 -142\nO 2 2.3 5 73 4 79", + "mbid": "mb-log-kvrh-04882", + "atom_sequences": "Bi Bi Br Br O O", + "atom_sequences_plusplus": "Bi Bi Br Br O O 3.95 3.95 8.88 90 90 90", + "crystal_text_llm": "4.0 4.0 8.9\n90 90 90\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nBr\n0.25 0.25 0.68\nBr\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Bi Bi Br Br O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 - o + 2 4 o o + 2 2 + o o 2 2 o + o 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 3 + o o 3 3 o + o 3 4 o o o 3 4 o + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "Cmcm\nLi (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Ga][Li].[Li][Ga][Li].[Li].[Li].[Li]\nGa (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li]\nLi (2c) [Li][Ga][Ga][Ga].[Li][Ga][Ga][Ga]([Li])[Li].[Li][Ga][Li].[Li]", + "composition": "Ga2Li4", + "cif_symmetrized": "data_Li2Ga\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.53\n_cell_length_b 9.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Li2Ga\n_chemical_formula_sum 'Li8 Ga4'\n_cell_volume 186.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.24 0.25 1.0\n Li Li1 4 0.0 0.41 0.75 1.0\n Ga Ga2 4 0.0 0.08 0.75 1.0\n", + "cif_p1": "data_Li2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.53\n_cell_length_c 5.21\n_cell_angle_alpha 115.77\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ga\n_chemical_formula_sum 'Li4 Ga2'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.59 0.17 1.0\n Li Li1 1 0.75 0.41 0.83 1.0\n Li Li2 1 0.75 0.76 0.52 1.0\n Li Li3 1 0.25 0.24 0.48 1.0\n Ga Ga4 1 0.25 0.92 0.84 1.0\n Ga Ga5 1 0.75 0.08 0.16 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 2 2.7 1 36\nLi 1 2.7 2 36 3 180\nGa 3 2.7 4 57 1 90\nGa 4 2.7 3 57 2 -90", + "mbid": "mb-log-kvrh-04887", + "atom_sequences": "Li Li Li Li Ga Ga", + "atom_sequences_plusplus": "Li Li Li Li Ga Ga 4.38 4.53 5.21 115 90 90", + "crystal_text_llm": "4.4 4.5 5.2\n115 90 90\nLi\n0.25 0.59 0.17\nLi\n0.75 0.41 0.83\nLi\n0.75 0.76 0.52\nLi\n0.25 0.24 0.48\nGa\n0.25 0.92 0.84\nGa\n0.75 0.08 0.16", + "slices": "Li Li Li Li Ga Ga 0 1 - o - 0 1 o o - 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 0 3 o + o 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 1 5 o o + 1 5 o + + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 2 5 o + + 3 5 - o o 3 5 o o o 3 4 o - - 3 4 o - o 3 4 o o o 4 5 - + + 4 5 o + + " + }, + { + "local_env": "C2/m\nSb (2i) [Sb]1[Sb][Nb]2345[Sb][Nb]675[Sb][Nb@@]51[Sb][Sb][Nb]184[Sb]2[Nb]71([Sb]5)([Sb]36)[Sb]8\nNb (2i) [Sb][Nb]12[Sb][Nb]34([Sb]1)([Sb]2)[Sb][Sb]4[Sb]3.[Sb]\nSb (2i) [Sb][Sb]1[Nb@@]23[Nb@@]41[Sb][Sb]4[Nb]([Sb]3[Sb]2)([Sb])[Sb]", + "composition": "Nb2Sb4", + "cif_symmetrized": "data_NbSb2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.35\n_cell_length_b 3.68\n_cell_length_c 8.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbSb2\n_chemical_formula_sum 'Nb4 Sb8'\n_cell_volume 277.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.15 0.0 0.19 1.0\n Sb Sb1 4 0.09 0.5 0.89 1.0\n Sb Sb2 4 0.15 0.0 0.54 1.0\n", + "cif_p1": "data_NbSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 5.49\n_cell_length_c 7.59\n_cell_angle_alpha 78.4\n_cell_angle_beta 75.98\n_cell_angle_gamma 70.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSb2\n_chemical_formula_sum 'Nb2 Sb4'\n_cell_volume 138.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.85 0.11 0.19 1.0\n Nb Nb1 1 0.15 0.89 0.81 1.0\n Sb Sb2 1 0.59 0.7 0.11 1.0\n Sb Sb3 1 0.41 0.3 0.89 1.0\n Sb Sb4 1 0.15 0.24 0.46 1.0\n Sb Sb5 1 0.85 0.76 0.54 1.0\n", + "zmatrix": "Nb\nNb 1 6.5\nSb 1 3.0 2 55\nSb 2 3.0 1 55 3 -180\nSb 1 2.9 4 40 3 -82\nSb 2 2.9 3 40 4 82", + "mbid": "mb-log-kvrh-04889", + "atom_sequences": "Nb Nb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Nb Nb Sb Sb Sb Sb 3.68 5.49 7.59 78 75 70", + "crystal_text_llm": "3.7 5.5 7.6\n78 75 70\nNb\n0.85 0.11 0.19\nNb\n0.15 0.89 0.81\nSb\n0.59 0.70 0.11\nSb\n0.41 0.30 0.89\nSb\n0.15 0.24 0.46\nSb\n0.85 0.76 0.54", + "slices": "Nb Nb Sb Sb Sb Sb 0 2 o - o 0 2 + - o 0 2 o o o 0 5 o - o 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 1 + - - 1 5 - o o 1 5 o o o 1 3 o o o 1 3 - + o 1 3 o + o 1 2 - o + 1 2 o o + 1 4 o + o 2 3 o o - 2 3 + o - 2 3 o + - 4 5 - - o 4 5 - o o 4 5 o - o " + }, + { + "local_env": "P4/nmm\nLi (2a) [Li][Se][Li].[Li][Se][Li].[K][Se].[Li].[K].[K].[K].[Se]\nK (2c) [Li][Se][Li].[K][Se][K].[Li][Se].[Li][Se].[K].[K].[K].[Se]\nSe (2c) [Li][Se][Li].[Li][K].[K][K].[Li].[K].[K]", + "composition": "K2Li2Se2", + "cif_symmetrized": "data_KLiSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KLiSe\n_chemical_formula_sum 'K2 Li2 Se2'\n_cell_volume 150.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.81 1.0\n", + "cif_p1": "data_KLiSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSe\n_chemical_formula_sum 'K2 Li2 Se2'\n_cell_volume 150.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.25 0.25 0.66 1.0\n K K3 1 0.75 0.75 0.34 1.0\n Li Li0 1 0.25 0.75 0.0 1.0\n Li Li1 1 0.75 0.25 0.0 1.0\n Se Se4 1 0.25 0.25 0.19 1.0\n Se Se5 1 0.75 0.75 0.81 1.0\n", + "zmatrix": "K\nK 1 4.0\nLi 2 3.4 1 93\nLi 3 3.2 2 61 1 -92\nSe 3 2.7 4 53 2 -82\nSe 1 3.4 2 55 5 180", + "mbid": "mb-log-kvrh-04893", + "atom_sequences": "K K Li Li Se Se", + "atom_sequences_plusplus": "K K Li Li Se Se 4.53 4.53 7.31 90 90 90", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 90\nK\n0.25 0.25 0.66\nK\n0.75 0.75 0.34\nLi\n0.25 0.75 0.00\nLi\n0.75 0.25 0.00\nSe\n0.25 0.25 0.19\nSe\n0.75 0.75 0.81", + "slices": "K K Li Li Se Se 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 4 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o - 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "P6/mmm\nTh (1a) [Th@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@@]3%19%20)[Ni@@]9%11[Ni@]%182[Ni@]7%17[Ni@@]%13%15[Ni@]685)[Ni@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Th]89%102[Ni]2%11%121[Th]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Th]%14%1531[Ni]%1342\nNi (3g) [Th]1234[Th]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Th]1%10%12[Ni]432([Ni]%11%13567)[Th]%14%1581", + "composition": "Ni5Th", + "cif_symmetrized": "data_ThNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ThNi5\n_chemical_formula_sum 'Th1 Ni5'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ThNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNi5\n_chemical_formula_sum 'Th1 Ni5'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", + "zmatrix": "Th\nNi 1 5.7\nNi 1 2.8 2 0\nNi 3 2.5 1 73 2 58\nNi 2 2.5 3 55 4 32\nNi 3 2.5 5 60 4 -71", + "mbid": "mb-log-kvrh-04898", + "atom_sequences": "Th Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Th Ni Ni Ni Ni Ni 4.0 4.92 4.92 120 90 90", + "crystal_text_llm": "4.0 4.9 4.9\n119 90 90\nTh\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", + "slices": "Th Ni Ni Ni Ni Ni 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o + - 0 1 o + o 1 5 - - o 1 5 o - o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 3 4 o o - 3 4 o o o 3 5 o - - 3 5 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nAu (2a) [Se][Au][Se]\nSe (2c) [Au][Se][Au].[K].[K]\nK (2c) [K][Se][Au].[K][Se][Au].[Au][Se][Au].[Au][Se][Au].[K].[Se]", + "composition": "Au2K2Se2", + "cif_symmetrized": "data_KAuSe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.6\n_cell_length_b 8.15\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural KAuSe\n_chemical_formula_sum 'K4 Au4 Se4'\n_cell_volume 390.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.36 0.25 1.0\n Au Au1 4 0.0 0.0 0.0 1.0\n Se Se2 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_KAuSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuSe\n_chemical_formula_sum 'K2 Au2 Se2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.36 0.64 0.75 1.0\n K K1 1 0.64 0.36 0.25 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.8 0.2 0.75 1.0\n Se Se3 1 0.2 0.8 0.25 1.0\n", + "zmatrix": "K\nK 1 4.3\nAu 2 3.9 1 104\nAu 3 3.6 1 33 2 123\nSe 1 3.5 2 58 4 90\nSe 2 3.5 1 58 3 60", + "mbid": "mb-log-kvrh-04907", + "atom_sequences": "K K Au Au Se Se", + "atom_sequences_plusplus": "K K Au Au Se Se 5.24 5.24 7.25 90 90 101", + "crystal_text_llm": "5.2 5.2 7.3\n90 90 101\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nSe\n0.80 0.20 0.75\nSe\n0.20 0.80 0.25", + "slices": "K K Au Au Se Se 0 3 o o o 0 3 o + o 0 3 + + o 0 2 o o + 0 2 o + + 0 2 + + + 0 4 - o o 0 4 o o o 0 4 o + o 0 5 o o o 0 5 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 + o o 1 3 + + o 1 5 o - o 1 5 o o o 1 5 + o o 1 4 o o - 1 4 o o o 2 4 - o - 2 5 o - o 3 4 - o o 3 5 o - o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Zr]567[Zr]892[Zr]2%10%111[Zr]1%1235[Si]3542[Zr]24%10%12[Zr]%1071[Zr]168[Zr]9%1132[Si]54%101\nZr (4h) [Zr]1234[Zr]5678[Zr]9%10%11[Zr@@]%123[Zr@@]49[Si@@]7%10[Si@]36[Zr@]41[Zr@]12[Si@]5([Si@@]8%11%12)[Zr@]341", + "composition": "Si2Zr4", + "cif_symmetrized": "data_Zr2Si\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Zr2Si\n_chemical_formula_sum 'Zr8 Si4'\n_cell_volume 234.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.16 0.34 0.0 1.0\n Si Si1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Zr2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.39\n_cell_length_c 5.39\n_cell_angle_alpha 75.85\n_cell_angle_beta 60.37\n_cell_angle_gamma 60.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Si\n_chemical_formula_sum 'Zr4 Si2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.16 0.5 0.18 1.0\n Zr Zr3 1 0.34 0.82 0.5 1.0\n Zr Zr4 1 0.66 0.18 0.5 1.0\n Zr Zr5 1 0.84 0.5 0.82 1.0\n Si Si0 1 0.25 0.0 0.0 1.0\n Si Si1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.0 1 64\nZr 2 3.4 3 64 1 -180\nSi 1 2.8 3 98 2 178\nSi 5 2.7 3 32 1 109", + "mbid": "mb-log-kvrh-04908", + "atom_sequences": "Zr Zr Zr Zr Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Si Si 5.33 5.39 5.39 75 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n75 60 60\nZr\n0.16 0.50 0.18\nZr\n0.34 0.82 0.50\nZr\n0.66 0.18 0.50\nZr\n0.84 0.50 0.82\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", + "slices": "Zr Zr Zr Zr Si Si 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o - 0 2 o o o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - + o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 1 2 o o o 1 2 - + o 1 2 o + o 1 3 - o o 1 3 - + o 1 3 o o - 1 3 o o o 1 4 o + o 1 4 o + + 1 5 - + + 1 5 o + o 2 4 o o + 2 4 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mcm\nPd (2a) [Tl][Pd]12([Tl])[Tl][Pd]342([Tl]1)[Tl][Pd]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Pd]2345[Tl][Pd]6781[Tl][Pd]198[Tl]7[Tl]4[Pd]5([Tl]26)([Tl]3)([Tl]9)[Tl][Tl]1.[Tl]", + "composition": "Pd2Tl4", + "cif_symmetrized": "data_Tl2Pd\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.88\n_cell_length_b 6.88\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Tl2Pd\n_chemical_formula_sum 'Tl8 Pd4'\n_cell_volume 279.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 8 0.17 0.33 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Tl2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 105.65\n_cell_angle_beta 105.65\n_cell_angle_gamma 117.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Pd\n_chemical_formula_sum 'Tl4 Pd2'\n_cell_volume 139.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.33 0.83 0.17 1.0\n Tl Tl1 1 0.17 0.33 0.5 1.0\n Tl Tl2 1 0.83 0.67 0.5 1.0\n Tl Tl3 1 0.67 0.17 0.83 1.0\n Pd Pd4 1 0.25 0.25 0.0 1.0\n Pd Pd5 1 0.75 0.75 1.0 1.0\n", + "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.4 1 61\nTl 2 3.6 3 64 1 -180\nPd 3 3.0 1 52 2 65\nPd 2 3.0 4 52 3 -65", + "mbid": "mb-log-kvrh-04914", + "atom_sequences": "Tl Tl Tl Tl Pd Pd", + "atom_sequences_plusplus": "Tl Tl Tl Tl Pd Pd 5.69 5.69 5.69 105 105 117", + "crystal_text_llm": "5.7 5.7 5.7\n105 105 117\nTl\n0.33 0.83 0.17\nTl\n0.17 0.33 0.50\nTl\n0.83 0.67 0.50\nTl\n0.67 0.17 0.83\nPd\n0.25 0.25 0.00\nPd\n0.75 0.75 1.00", + "slices": "Tl Tl Tl Tl Pd Pd 0 2 - o - 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - o - 0 5 o o - 0 3 - o - 0 3 o + - 0 3 o + o 0 4 o + o 0 4 o o o 0 1 o + o 0 1 o o - 0 1 o o o 0 1 + + o 1 3 - o - 1 3 - o o 1 3 o o o 1 3 o + o 1 5 - - - 1 5 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 5 o o - 2 5 o o o 2 3 o + o 2 3 o o - 2 3 o o o 2 3 + + o 3 5 o o o 3 5 o - o 3 4 o o + 3 4 + o + 4 5 - - - 4 5 o o - " + }, + { + "local_env": "P6_3/mmc\nNb (2b) [S][Nb]([S])([S])([S])([S])[S]\nS (4f) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "Nb2S4", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 13.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb2 S4'\n_cell_volume 129.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.25 1.0\n S S1 4 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 13.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb2 S4'\n_cell_volume 129.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 1.0 0.75 1.0\n Nb Nb1 1 1.0 0.0 0.25 1.0\n S S2 1 0.67 0.33 0.63 1.0\n S S3 1 0.33 0.67 0.37 1.0\n S S4 1 0.33 0.67 0.13 1.0\n S S5 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "Nb\nNb 1 8.8\nS 1 4.2 2 27\nS 3 4.0 2 50 1 0\nS 4 3.1 2 68 3 -180\nS 3 3.1 1 68 4 180", + "mbid": "mb-log-kvrh-04922", + "atom_sequences": "Nb Nb S S S S", + "atom_sequences_plusplus": "Nb Nb S S S S 3.36 3.36 13.25 90 90 120", + "crystal_text_llm": "3.4 3.4 13.2\n90 90 120\nNb\n0.00 1.00 0.75\nNb\n1.00 0.00 0.25\nS\n0.67 0.33 0.63\nS\n0.33 0.67 0.37\nS\n0.33 0.67 0.13\nS\n0.67 0.33 0.87", + "slices": "Nb Nb S S S S 0 2 - + o 0 2 - o o 0 2 o + o 0 5 - + o 0 5 - o o 0 5 o + o 1 4 o - o 1 4 + o o 1 4 + - o 1 3 o - o 1 3 + o o 1 3 + - o " + }, + { + "local_env": "P4/nmm\nN (2c) [Ca][N]1([Ca])[Ca][Ca][Ga]1.[Ca]\nCa (2c) [N][Ca][N].[N].[N].[N].[Ga]\nGa (2c) [N][Ga]", + "composition": "Ca2Ga2N2", + "cif_symmetrized": "data_CaGaN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CaGaN\n_chemical_formula_sum 'Ca2 Ga2 N2'\n_cell_volume 97.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.5 0.65 1.0\n Ga Ga1 2 0.0 0.5 0.08 1.0\n N N2 2 0.0 0.5 0.33 1.0\n", + "cif_p1": "data_CaGaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaN\n_chemical_formula_sum 'Ca2 Ga2 N2'\n_cell_volume 97.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.65 1.0\n Ca Ca1 1 0.5 0.0 0.35 1.0\n Ga Ga2 1 0.0 0.5 0.08 1.0\n Ga Ga3 1 0.5 0.0 0.92 1.0\n N N4 1 0.0 0.5 0.33 1.0\n N N5 1 0.5 0.0 0.67 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nGa 2 3.3 1 80\nGa 1 3.3 2 80 3 -180\nN 3 1.9 1 0 2 0\nN 4 1.9 2 0 1 0", + "mbid": "mb-log-kvrh-04941", + "atom_sequences": "Ca Ca Ga Ga N N", + "atom_sequences_plusplus": "Ca Ca Ga Ga N N 3.59 3.59 7.56 90 90 90", + "crystal_text_llm": "3.6 3.6 7.6\n90 90 90\nCa\n0.00 0.50 0.65\nCa\n0.50 0.00 0.35\nGa\n0.00 0.50 0.08\nGa\n0.50 0.00 0.92\nN\n0.00 0.50 0.33\nN\n0.50 0.00 0.67", + "slices": "Ca Ca Ga Ga N N 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nK (2c) [K][P][K].[K][P][K].[P][K].[P]\nP (2c) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", + "composition": "K2Mn2P2", + "cif_symmetrized": "data_KMnP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KMnP\n_chemical_formula_sum 'K2 Mn2 P2'\n_cell_volume 150.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.3 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.88 1.0\n", + "cif_p1": "data_KMnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnP\n_chemical_formula_sum 'K2 Mn2 P2'\n_cell_volume 150.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.75 0.3 1.0\n K K3 1 0.25 0.25 0.7 1.0\n Mn Mn4 1 0.25 0.75 0.0 1.0\n Mn Mn5 1 0.75 0.25 0.0 1.0\n P P0 1 0.75 0.75 0.88 1.0\n P P1 1 0.25 0.25 0.12 1.0\n", + "zmatrix": "K\nK 1 4.9\nMn 1 3.7 2 122\nMn 3 2.7 1 69 2 -104\nP 2 3.3 1 92 3 -155\nP 3 2.3 4 54 1 -69", + "mbid": "mb-log-kvrh-04945", + "atom_sequences": "K K Mn Mn P P", + "atom_sequences_plusplus": "K K Mn Mn P P 3.79 3.79 10.48 90 90 90", + "crystal_text_llm": "3.8 3.8 10.5\n90 90 90\nK\n0.75 0.75 0.30\nK\n0.25 0.25 0.70\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nP\n0.75 0.75 0.88\nP\n0.25 0.25 0.12", + "slices": "K K Mn Mn P P 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 0 + o o 0 0 o + o 0 3 o o o 0 3 o + o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o + 1 3 o o + 1 1 + o o 1 1 o + o 1 2 o - + 1 2 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "P4/nmm\nSi (2a) [Nb]12[Si]3[Nb]4[Nb@@]56[Si]1[Si]1735[Nb@@]2([Si]41)[Si]67\nAs (2c) [As]1[Nb]2[Nb@]34[As][Nb@@]51[As][Nb@]14[Nb@]2([As]5)[As]31\nNb (2c) [As][Nb]123([As])[Si]4[Si]2[Si]1[Si]34.[As].[As].[As]", + "composition": "As2Nb2Si2", + "cif_symmetrized": "data_NbSiAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NbSiAs\n_chemical_formula_sum 'Nb2 Si2 As2'\n_cell_volume 98.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.5 0.75 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.39 1.0\n", + "cif_p1": "data_NbSiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiAs\n_chemical_formula_sum 'Nb2 Si2 As2'\n_cell_volume 98.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.75 0.75 1.0\n Nb Nb5 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.25 0.75 0.0 1.0\n Si Si1 1 0.75 0.25 0.0 1.0\n As As2 1 0.25 0.25 0.61 1.0\n As As3 1 0.75 0.75 0.39 1.0\n", + "zmatrix": "Nb\nNb 1 4.6\nSi 2 2.7 1 113\nSi 3 2.5 2 62 1 103\nAs 1 2.7 2 34 3 150\nAs 2 2.7 1 34 5 -180", + "mbid": "mb-log-kvrh-04949", + "atom_sequences": "Nb Nb Si Si As As", + "atom_sequences_plusplus": "Nb Nb Si Si As As 3.52 3.52 7.97 90 90 90", + "crystal_text_llm": "3.5 3.5 8.0\n90 90 90\nNb\n0.75 0.75 0.75\nNb\n0.25 0.25 0.25\nSi\n0.25 0.75 0.00\nSi\n0.75 0.25 0.00\nAs\n0.25 0.25 0.61\nAs\n0.75 0.75 0.39", + "slices": "Nb Nb Si Si As As 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "R-3m\nMo (2c) [B][B]12[B][Mo]342([B]1)B1[B]B4[B]B3[B]1\nB (2c) [Mo@]123[Mo@@]45[Mo]673[B@]38[B@]91[B@@]14[Mo]4%102[Mo]531[Mo]78%10[B@]694\nB (2c) [Mo]12[Mo]3[Mo]1B1[Mo]45B2[B]15B34", + "composition": "B4Mo2", + "cif_symmetrized": "data_B2Mo\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 20.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural B2Mo\n_chemical_formula_sum 'B12 Mo6'\n_cell_volume 166.47\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 6 0.0 0.0 0.18 1.0\n B B1 6 0.0 0.0 0.33 1.0\n Mo Mo2 6 0.0 0.0 0.08 1.0\n", + "cif_p1": "data_B2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 7.2\n_cell_angle_alpha 77.87\n_cell_angle_beta 77.87\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2Mo\n_chemical_formula_sum 'B4 Mo2'\n_cell_volume 55.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.33 0.33 0.0 1.0\n B B1 1 0.67 0.67 1.0 1.0\n B B2 1 0.18 0.18 0.46 1.0\n B B3 1 0.82 0.82 0.54 1.0\n Mo Mo4 1 0.08 0.08 0.77 1.0\n Mo Mo5 1 0.92 0.92 0.23 1.0\n", + "zmatrix": "B\nB 1 7.8\nB 1 3.2 2 27\nB 2 3.2 3 43 1 0\nMo 3 2.2 2 43 4 180\nMo 4 2.2 1 43 3 -180", + "mbid": "mb-log-kvrh-04965", + "atom_sequences": "B B B B Mo Mo", + "atom_sequences_plusplus": "B B B B Mo Mo 3.03 3.03 7.2 77 77 60", + "crystal_text_llm": "3.0 3.0 7.2\n77 77 60\nB\n0.33 0.33 0.00\nB\n0.67 0.67 1.00\nB\n0.18 0.18 0.46\nB\n0.82 0.82 0.54\nMo\n0.08 0.08 0.77\nMo\n0.92 0.92 0.23", + "slices": "B B B B Mo Mo 0 1 - o - 0 1 o - - 0 1 o o - 0 4 o + - 0 4 + o - 0 4 o o - 0 5 o - o 0 5 - o o 0 5 - - o 1 4 + + o 1 4 + o o 1 4 o + o 1 5 o o + 1 5 - o + 1 5 o - + 2 4 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 5 - o o 2 5 o - o 2 5 - - o 3 5 o o o 3 4 + + o 3 4 o + o 3 4 + o o " + }, + { + "local_env": "P4_2/mnm\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4f) [Pb]O[Pb].[Pb]", + "composition": "O4Pb2", + "cif_symmetrized": "data_PbO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb2 O4'\n_cell_volume 89.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.0 0.0 0.0 1.0\n O O1 4 0.19 0.81 0.5 1.0\n", + "cif_p1": "data_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb2 O4'\n_cell_volume 89.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.19 0.81 1.0\n O O3 1 0.5 0.81 0.19 1.0\n O O4 1 0.0 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.69 1.0\n", + "zmatrix": "Pb\nPb 1 4.0\nO 1 2.2 2 90\nO 1 2.2 3 180 2 -41\nO 1 2.2 2 26 3 -90\nO 1 2.2 5 77 4 90", + "mbid": "mb-log-kvrh-04972", + "atom_sequences": "Pb Pb O O O O", + "atom_sequences_plusplus": "Pb Pb O O O O 3.45 5.08 5.08 90 90 90", + "crystal_text_llm": "3.4 5.1 5.1\n90 90 90\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.19 0.81\nO\n0.50 0.81 0.19\nO\n0.00 0.31 0.31\nO\n0.00 0.69 0.69", + "slices": "Pb Pb O O O O 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nSm (1a)", + "composition": "B6Sm", + "cif_symmetrized": "data_SmB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmB6\n_chemical_formula_sum 'Sm1 B6'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_SmB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmB6\n_chemical_formula_sum 'Sm1 B6'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.0 0.0 0.0 1.0\n B B0 1 0.2 0.5 0.5 1.0\n B B1 1 0.5 0.5 0.8 1.0\n B B2 1 0.5 0.5 0.2 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.5 0.8 0.5 1.0\n B B5 1 0.8 0.5 0.5 1.0\n", + "zmatrix": "Sm\nB 1 3.0\nB 2 1.8 1 132\nB 2 1.8 3 90 1 -67\nB 4 1.8 2 60 3 55\nB 2 1.8 3 60 4 -55\nB 3 1.8 5 60 4 -55", + "mbid": "mb-log-kvrh-04975", + "atom_sequences": "Sm B B B B B B", + "atom_sequences_plusplus": "Sm B B B B B B 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSm\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50\nB\n0.80 0.50 0.50", + "slices": "Sm B B B B B B 0 6 - - - 0 6 - - o 0 6 - o - 0 6 - o o 0 5 - - - 0 5 - - o 0 5 o - - 0 5 o - o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 6 - o o 1 4 o o o 1 3 o o o 1 5 o o o 1 2 o o o 2 4 o o o 2 6 o o o 2 5 o o o 2 3 o o + 3 4 o o o 3 6 o o o 3 5 o o o 4 5 o - o 4 6 o o o 5 6 o o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Tl]12[Pd@]34[Pd@]51[Tl]1[Pd]6782[Tl]3[Pd]246[Pd]517[Tl]82.[Pd]1[Pd][Pd][Pd]1\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nTl (1c) [Tl]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@@]43[Pd@]3%10[Pd]%111([Pd@]6([Pd@]85%11)[Pd@]74%10)[Pd@]923\nPd (4i) [Pd][Se][Pd]1[Pd@]23[Pd][Pd@]41[Pd@]15[Tl]3[Pd@]31[Tl]2[Pd@]43[Se]5", + "composition": "Pd5SeTl", + "cif_symmetrized": "data_TlPd5Se\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TlPd5Se\n_chemical_formula_sum 'Tl1 Pd5 Se1'\n_cell_volume 121.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.29 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TlPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPd5Se\n_chemical_formula_sum 'Tl1 Pd5 Se1'\n_cell_volume 121.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.29 1.0\n Pd Pd2 1 0.0 0.5 0.71 1.0\n Pd Pd3 1 0.5 0.0 0.29 1.0\n Pd Pd4 1 0.5 0.0 0.71 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Tl\nPd 1 2.9\nPd 2 3.1 1 135\nPd 2 2.9 1 60 3 -55\nPd 3 2.9 4 47 2 -180\nPd 1 2.9 2 60 4 71\nSe 2 2.6 4 56 3 -43", + "mbid": "mb-log-kvrh-04996", + "atom_sequences": "Tl Pd Pd Pd Pd Pd Se", + "atom_sequences_plusplus": "Tl Pd Pd Pd Pd Pd Se 4.1 4.1 7.24 90 90 90", + "crystal_text_llm": "4.1 4.1 7.2\n90 90 90\nTl\n0.50 0.50 0.00\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", + "slices": "Tl Pd Pd Pd Pd Pd Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o - 0 2 + o - 0 1 o o o 0 1 + o o 0 4 o o - 0 4 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 5 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@@]74[Pt]481[Pt@@]13[Pt@@]32[Pt@@]26[Pt@@]65[Pt@@]74[Pt@]46[Pt@]81[Pt@]324\nPt (1c) [Mg]1[Pt]2[Pt]3[Pt]4561[Mg][Pt@@]2([Mg]4)[Pt@@]36[Mg]5.[Pt]1[Pt][Pt][Pt]1\nAs (1d) [Pt]12[Pt]3[Pt]4[Pt]1[Pt@@]15[Pt]2[Pt@@]23[Pt@@]41[As]52\nPt (4i) [Pt]1[As]2[Pt]3[Pt]456[As]1[Pt]5[Pt@]1([Pt]6)[Mg][Pt@]3([Pt]24)[Mg]1", + "composition": "AsMgPt5", + "cif_symmetrized": "data_MgAsPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MgAsPt5\n_chemical_formula_sum 'Mg1 As1 Pt5'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.28 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_MgAsPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAsPt5\n_chemical_formula_sum 'Mg1 As1 Pt5'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.28 1.0\n Pt Pt4 1 0.0 0.5 0.28 1.0\n Pt Pt5 1 0.5 0.0 0.72 1.0\n Pt Pt6 1 0.0 0.5 0.72 1.0\n", + "zmatrix": "Mg\nAs 1 4.6\nPt 1 2.8 2 52\nPt 2 2.5 1 34 3 95\nPt 2 2.5 4 67 1 -6\nPt 2 2.5 4 77 5 -122\nPt 2 2.5 6 67 5 -64", + "mbid": "mb-log-kvrh-05002", + "atom_sequences": "Mg As Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Mg As Pt Pt Pt Pt Pt 3.99 3.99 7.18 90 90 90", + "crystal_text_llm": "4.0 4.0 7.2\n90 90 90\nMg\n0.50 0.50 0.00\nAs\n0.00 0.00 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.28\nPt\n0.00 0.50 0.28\nPt\n0.50 0.00 0.72\nPt\n0.00 0.50 0.72", + "slices": "Mg As Pt Pt Pt Pt Pt 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 6 o o - 0 6 + o - 0 4 o o o 0 4 + o o 0 5 o o - 0 5 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 6 o - o 1 6 o o o 2 5 - o - 2 5 o o - 2 3 - o o 2 3 o o o 2 6 o - - 2 6 o o - 2 4 o - o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 5 o o o 4 6 o o o 5 6 o - o 5 6 o o o 5 6 + - o 5 6 + o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nO (2d) O1[Pr]2O[Pr@]34O[Pr]1O[Pr@](O2)(O3)O4\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O]", + "composition": "CuO4Pr2", + "cif_symmetrized": "data_Pr2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 12.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr4 Cu2 O8'\n_cell_volume 199.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.35 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.85\n_cell_angle_alpha 106.95\n_cell_angle_beta 106.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 99.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.65 0.65 0.3 1.0\n Pr Pr6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.8\nCu 1 3.4 2 75\nO 1 2.4 2 37 3 90\nO 2 2.4 1 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 122", + "mbid": "mb-log-kvrh-05004", + "atom_sequences": "Pr Pr Cu O O O O", + "atom_sequences_plusplus": "Pr Pr Cu O O O O 4.0 4.0 6.85 106 106 90", + "crystal_text_llm": "4.0 4.0 6.9\n106 106 90\nPr\n0.65 0.65 0.30\nPr\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Pr Pr Cu O O O O 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Ga]12[Ga]3[Ga]4[Ga]1[Ga]1[Sc]56[Ga]2[Ga]2[Ga]([Ga]35)[Ga]([Ga]46)[Ga]12\nTi (2d) [Ga]1[Ga]2[Ti]341[Ga]1[Ga]3[Ti]3541[Ti]14([Ga]2[Ga]1)[Ga]3[Ga]54\nGa (4h) [Sc]1[Ti]234[Ga]5[Ti@@]64[Sc]4[Ti]78([Ti]91([Sc]2[Ga]39)[Ga]7[Ga]58)[Ga]64", + "composition": "Ga4ScTi2", + "cif_symmetrized": "data_Sc(TiGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc(TiGa2)2\n_chemical_formula_sum 'Sc2 Ti4 Ga8'\n_cell_volume 239.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Sc(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 119.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(TiGa2)2\n_chemical_formula_sum 'Sc1 Ti2 Ga4'\n_cell_volume 119.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.25 0.5 1.0\n Ti Ti2 1 0.25 0.75 0.5 1.0\n Ga Ga3 1 0.7 0.7 0.4 1.0\n Ga Ga4 1 0.3 0.3 0.6 1.0\n Ga Ga5 1 0.3 0.7 0.0 1.0\n Ga Ga6 1 0.7 0.3 0.0 1.0\n", + "zmatrix": "Sc\nTi 1 3.6\nTi 1 3.6 2 82\nGa 2 2.8 3 32 1 101\nGa 3 2.8 2 32 1 79\nGa 4 2.7 3 61 1 72\nGa 4 2.7 2 61 1 -72", + "mbid": "mb-log-kvrh-05006", + "atom_sequences": "Sc Ti Ti Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sc Ti Ti Ga Ga Ga Ga 5.42 5.42 5.42 104 104 119", + "crystal_text_llm": "5.4 5.4 5.4\n104 104 119\nSc\n0.00 0.00 0.00\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nGa\n0.70 0.70 0.40\nGa\n0.30 0.30 0.60\nGa\n0.30 0.70 0.00\nGa\n0.70 0.30 0.00", + "slices": "Sc Ti Ti Ga Ga Ga Ga 0 4 - - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 o o o 0 2 - - - 0 2 o o o 0 2 o - - 0 2 o - o 0 5 - - o 0 5 o o o 0 5 o - o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 o o o 0 6 - o o 0 6 - - o 0 6 o o o 1 5 o - o 1 5 + o + 1 2 o - o 1 2 + o o 1 6 o o o 1 6 o o + 1 3 o o o 1 3 o - o 1 4 o o o 1 4 + o o 2 6 - o o 2 6 o + + 2 3 - o o 2 3 o o o 2 4 o + o 2 4 o o o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 + + o 3 5 o o o 3 6 o o o 4 5 o o + 4 6 o o + 5 6 - o o 5 6 o + o " + }, + { + "local_env": "C2/m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[V]1[V]2[Se]1\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[V])[Se].[Se]", + "composition": "Se4V3", + "cif_symmetrized": "data_V3Se4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.36\n_cell_length_b 3.4\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V3Se4\n_chemical_formula_sum 'V6 Se8'\n_cell_volume 253.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.24 0.5 0.68 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.11 0.0 0.45 1.0\n Se Se3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.9\n_cell_angle_alpha 115.09\n_cell_angle_beta 104.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3Se4\n_chemical_formula_sum 'V3 Se4'\n_cell_volume 126.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.32 0.51 1.0\n V V1 1 0.74 0.68 0.49 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.11 0.45 0.21 1.0\n Se Se6 1 0.89 0.55 0.79 1.0\n", + "zmatrix": "V\nV 1 2.8\nV 1 3.1 2 95\nSe 2 2.8 1 137 3 58\nSe 1 2.8 3 107 2 -143\nSe 1 2.4 2 55 3 -36\nSe 2 2.4 1 55 5 -22", + "mbid": "mb-log-kvrh-05010", + "atom_sequences": "V V V Se Se Se Se", + "atom_sequences_plusplus": "V V V Se Se Se Se 3.4 6.19 6.9 115 104 90", + "crystal_text_llm": "3.4 6.2 6.9\n115 104 90\nV\n0.26 0.32 0.51\nV\n0.74 0.68 0.49\nV\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.11 0.45 0.21\nSe\n0.89 0.55 0.79", + "slices": "V V V Se Se Se Se 0 3 - - o 0 3 o - o 0 5 o o o 0 1 - o o 0 1 o o o 0 6 - o o 0 6 o o o 0 4 o o o 1 5 o o o 1 5 + o o 1 3 o o o 1 4 o + o 1 4 + + o 1 6 o o o 2 6 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 5 o o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Pd]12[Pd]3[Pd]4[Pd@@]51[Sn@]16[Pd]789%10[Sn@]%112[Pd]2[Pd@]%12%11[Sn@@]58[Pd]6%10%12[Pd]192[Sn@@]347\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nSn (1c) [Pd@@]123[Pd@]45[Pd]673[Pd@@]38[Pd]9%102[Pd@]21[Pd@@]14[Pd]4%115[Sn@@]6%10[Pd]521[Pd@]39[Pd@@]%115[Pd@@]784\nPd (4i) [Pd]12[Pd@@]34[Sn@@]51[Pd@@]16[Sn@@]73[Pd@@]34[P@@]42[Pd]2[Pd]8934[Pd@]51[P@@]29[Pd@@]678", + "composition": "PPd5Sn", + "cif_symmetrized": "data_SnPPd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SnPPd5\n_chemical_formula_sum 'Sn1 P1 Pd5'\n_cell_volume 112.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 4 0.0 0.5 0.3 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SnPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPPd5\n_chemical_formula_sum 'Sn1 P1 Pd5'\n_cell_volume 112.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.3 1.0\n Pd Pd3 1 0.0 0.5 0.7 1.0\n Pd Pd4 1 0.5 0.0 0.3 1.0\n Pd Pd5 1 0.5 0.0 0.7 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sn\nP 1 4.5\nPd 2 2.4 1 36\nPd 2 2.4 3 70 1 131\nPd 2 2.4 3 71 1 11\nPd 2 2.4 5 70 4 -60\nPd 1 2.8 3 61 5 72", + "mbid": "mb-log-kvrh-05013", + "atom_sequences": "Sn P Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sn P Pd Pd Pd Pd Pd 4.0 4.0 7.04 90 90 90", + "crystal_text_llm": "4.0 4.0 7.0\n90 90 90\nSn\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.30\nPd\n0.00 0.50 0.70\nPd\n0.50 0.00 0.30\nPd\n0.50 0.00 0.70\nPd\n0.00 0.00 0.00", + "slices": "Sn P Pd Pd Pd Pd Pd 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "P4/mmm\nPd (1a) [Pd]1234[Pd]567[Zn@]83[Pd]39%10[Zn@@]%112[Pd@@]21[Pd@]16[Zn@]67[Pd]78%10[Pd]8453[Pd]39%11[Zn@]21[Pd]6783\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nZn (1c) [Pd@@]123[Pd@@]45[Pd@@]61[Pd]178[Pd@@]94[Pd]4%105[Pd]5%113[Pd@]32[Pd]261[Pd]163[Pd@@]45[Pd]896[Zn]7%10%1121\nPd (4i) [Pd]1[Se][Pd]2[Zn]345[Pd]([Se]1)[Pd]164[Pd]45[Pd]523[Pd][Zn]145[Pd]6", + "composition": "Pd5SeZn", + "cif_symmetrized": "data_ZnPd5Se\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZnPd5Se\n_chemical_formula_sum 'Zn1 Pd5 Se1'\n_cell_volume 113.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.27 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZnPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd5Se\n_chemical_formula_sum 'Zn1 Pd5 Se1'\n_cell_volume 113.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.27 1.0\n Pd Pd2 1 0.0 0.5 0.73 1.0\n Pd Pd3 1 0.5 0.0 0.27 1.0\n Pd Pd4 1 0.5 0.0 0.73 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zn\nPd 1 2.8\nPd 2 3.2 1 134\nPd 1 2.8 2 61 3 55\nPd 3 2.8 4 48 2 180\nPd 2 2.8 4 59 1 72\nSe 3 2.6 5 56 2 42", + "mbid": "mb-log-kvrh-05020", + "atom_sequences": "Zn Pd Pd Pd Pd Pd Se", + "atom_sequences_plusplus": "Zn Pd Pd Pd Pd Pd Se 4.01 4.01 7.07 90 90 90", + "crystal_text_llm": "4.0 4.0 7.1\n90 90 90\nZn\n0.50 0.50 0.00\nPd\n0.00 0.50 0.27\nPd\n0.00 0.50 0.73\nPd\n0.50 0.00 0.27\nPd\n0.50 0.00 0.73\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", + "slices": "Zn Pd Pd Pd Pd Pd Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o - 0 2 + o - 0 1 o o o 0 1 + o o 0 4 o o - 0 4 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 5 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4/mmm\nPd (1a) [Ga]12[Pd@]34[Pd@]51[Ga]1[Pd]6782[Ga]3[Pd]246[Pd]517[Ga]82.[Pd]1[Pd][Pd][Pd]1\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nGa (1c) [Ga]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@]43[Pd@@]3%10[Pd]%111([Pd@]6([Pd@@]85%11)[Pd@@]74%10)[Pd@@]923\nPd (4i) [Pd]1[P@]23[Pd]4[Pd]5673[P@@]31[Pd@]16[Ga]6[Pd@@]4([Pd]25)[Ga]2[Pd@]73[Pd@@]162", + "composition": "GaPPd5", + "cif_symmetrized": "data_GaPPd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GaPPd5\n_chemical_formula_sum 'Ga1 P1 Pd5'\n_cell_volume 106.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 4 0.0 0.5 0.29 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GaPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPPd5\n_chemical_formula_sum 'Ga1 P1 Pd5'\n_cell_volume 106.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.29 1.0\n Pd Pd3 1 0.0 0.5 0.71 1.0\n Pd Pd4 1 0.5 0.0 0.29 1.0\n Pd Pd5 1 0.5 0.0 0.71 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ga\nP 1 4.4\nPd 2 2.4 1 35\nPd 2 2.4 3 72 1 129\nPd 2 2.4 3 70 1 9\nPd 2 2.4 4 70 5 61\nPd 1 2.8 3 60 5 71", + "mbid": "mb-log-kvrh-05025", + "atom_sequences": "Ga P Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ga P Pd Pd Pd Pd Pd 3.94 3.94 6.88 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nGa\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00", + "slices": "Ga P Pd Pd Pd Pd Pd 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "C2/m\nC (1d) [Fe]C#[Fe]\nFe (2i) [C][Fe]([Si])([Si])[Si]\nSi (2i) [Er][Si]1234[Fe]5[Fe]674[Fe]1[Er]1[Er]5[Si]1([Er]26)[Er]37\nEr (2i) [Si][Fe][Si][Er]1([C])([C])([Si])[Si][Fe][Si]1", + "composition": "CEr2Fe2Si2", + "cif_symmetrized": "data_Er2Fe2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.5\n_cell_length_b 3.91\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 129.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2Fe2Si2C\n_chemical_formula_sum 'Er4 Fe4 Si4 C2'\n_cell_volume 211.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.06 0.0 0.79 1.0\n Fe Fe1 4 0.2 0.5 0.6 1.0\n Si Si2 4 0.16 0.5 0.21 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Er2Fe2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.6\n_cell_length_c 5.61\n_cell_angle_alpha 73.16\n_cell_angle_beta 69.61\n_cell_angle_gamma 69.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Fe2Si2C\n_chemical_formula_sum 'Er2 Fe2 Si2 C1'\n_cell_volume 105.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.06 0.67 0.21 1.0\n Er Er1 1 0.94 0.33 0.79 1.0\n Fe Fe2 1 0.3 0.81 0.6 1.0\n Fe Fe3 1 0.7 0.19 0.4 1.0\n Si Si4 1 0.66 0.89 0.79 1.0\n Si Si5 1 0.34 0.11 0.21 1.0\n C C6 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nFe 1 3.0 2 36\nFe 2 3.0 1 36 3 180\nSi 3 2.3 2 63 4 -161\nSi 4 2.3 1 63 3 161\nC 3 1.8 4 0 1 58", + "mbid": "mb-log-kvrh-05031", + "atom_sequences": "Er Er Fe Fe Si Si C", + "atom_sequences_plusplus": "Er Er Fe Fe Si Si C 3.91 5.6 5.61 73 69 69", + "crystal_text_llm": "3.9 5.6 5.6\n73 69 69\nEr\n0.06 0.67 0.21\nEr\n0.94 0.33 0.79\nFe\n0.30 0.81 0.60\nFe\n0.70 0.19 0.40\nSi\n0.66 0.89 0.79\nSi\n0.34 0.11 0.21\nC\n0.50 0.50 0.50", + "slices": "Er Er Fe Fe Si Si C 0 3 - o o 0 3 - + o 0 3 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 o o + 1 5 + o + 1 6 o o o 1 6 + o o 1 2 o o o 1 2 + - o 1 2 + o o 2 6 o o o 2 4 o o o 2 4 - o o 2 5 o + o 3 6 o o o 3 4 o - o 3 5 + o o 3 5 o o o 4 5 o + + " + }, + { + "local_env": "R3\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nTe (1a) [O][Te][O].[O].[O].[O].[O]\nO (3b) [Ni]O[Te].[Ni][Ni]\nO (3b) [Ni][Te]O[Ni].[Ni]", + "composition": "Ni3O6Te", + "cif_symmetrized": "data_Ni3TeO6\n_symmetry_space_group_name_H-M R3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 13.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 146\n_chemical_formula_structural Ni3TeO6\n_chemical_formula_sum 'Ni9 Te3 O18'\n_cell_volume 322.04\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'x+2/3, y+1/3, z+1/3'\n 5 '-y+2/3, x-y+1/3, z+1/3'\n 6 '-x+y+2/3, -x+1/3, z+1/3'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.0 0.21 1.0\n Ni Ni2 3 0.0 0.0 0.49 1.0\n Te Te3 3 0.0 0.0 0.69 1.0\n O O4 9 0.03 0.34 0.76 1.0\n O O5 9 0.04 0.67 0.27 1.0\n", + "cif_p1": "data_Ni3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.52\n_cell_angle_alpha 62.07\n_cell_angle_beta 62.07\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3TeO6\n_chemical_formula_sum 'Ni3 Te1 O6'\n_cell_volume 107.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 1.0 0.0 1.0\n Ni Ni1 1 0.79 0.79 0.62 1.0\n Ni Ni2 1 0.51 0.51 0.48 1.0\n Te Te3 1 0.31 0.31 0.08 1.0\n O O4 1 0.2 0.93 0.29 1.0\n O O5 1 0.93 0.58 0.29 1.0\n O O6 1 0.58 0.2 0.29 1.0\n O O7 1 0.69 0.1 0.81 1.0\n O O8 1 0.1 0.4 0.81 1.0\n O O9 1 0.4 0.69 0.81 1.0\n", + "zmatrix": "Ni\nNi 1 2.8\nNi 2 3.1 1 78\nTe 3 3.5 1 112 2 -180\nO 3 2.1 4 76 1 69\nO 3 2.1 1 27 2 -73\nO 4 1.9 3 30 6 67\nO 3 2.2 7 88 6 -89\nO 3 2.2 8 75 5 -36\nO 2 2.0 3 45 9 -8", + "mbid": "mb-log-kvrh-05040", + "atom_sequences": "Ni Ni Ni Te O O O O O O", + "atom_sequences_plusplus": "Ni Ni Ni Te O O O O O O 5.17 5.17 5.52 62 62 60", + "crystal_text_llm": "5.2 5.2 5.5\n62 62 60\nNi\n1.00 1.00 0.00\nNi\n0.79 0.79 0.62\nNi\n0.51 0.51 0.48\nTe\n0.31 0.31 0.08\nO\n0.20 0.93 0.29\nO\n0.93 0.58 0.29\nO\n0.58 0.20 0.29\nO\n0.69 0.10 0.81\nO\n0.10 0.40 0.81\nO\n0.40 0.69 0.81", + "slices": "Ni Ni Ni Te O O O O O O 0 5 o o o 0 7 o + - 0 6 o + o 0 9 + o - 0 4 + o o 0 8 + + - 1 9 o o o 1 6 o + o 1 5 o o o 1 8 + o o 1 4 + o o 1 7 o + o 2 6 o o o 2 8 o o o 2 4 o o o 2 9 o o o 2 7 o o o 2 5 o o o 3 4 o - o 3 8 o o - 3 5 - o o 3 7 o o - 3 6 o o o 3 9 o o - " + }, + { + "local_env": "Cmcm\nCo (2c) [Dy]1[Si]2[Co]345[Si]671[Dy@@]12[Dy]27([Dy@]6([Si]3)[Si]42)[Si]51\nSi (2c) [Dy][Si]123([Dy])[Co]4[Si]5[Co]3[Si]([Co]1[Si]1[Co]2[Si]4[Dy]1)[Dy]5\nDy (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Dy]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Dy])([Dy])([Dy])[Si][Dy][Co]1", + "composition": "Co2Dy2Si4", + "cif_symmetrized": "data_DyCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.02\n_cell_length_b 16.21\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural DyCoSi2\n_chemical_formula_sum 'Dy4 Co4 Si8'\n_cell_volume 260.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_DyCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.02\n_cell_length_c 8.35\n_cell_angle_alpha 103.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoSi2\n_chemical_formula_sum 'Dy2 Co2 Si4'\n_cell_volume 130.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.25 0.89 0.79 1.0\n Dy Dy7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.25 0.68 0.36 1.0\n Co Co5 1 0.75 0.32 0.64 1.0\n Si Si0 1 0.75 0.75 0.5 1.0\n Si Si1 1 0.25 0.25 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", + "zmatrix": "Dy\nDy 1 5.4\nCo 2 3.1 1 36\nCo 1 3.1 2 36 3 -180\nSi 3 2.3 4 38 1 90\nSi 4 2.3 3 38 5 180\nSi 4 2.2 1 68 6 -138\nSi 3 2.2 2 68 5 138", + "mbid": "mb-log-kvrh-05046", + "atom_sequences": "Dy Dy Co Co Si Si Si Si", + "atom_sequences_plusplus": "Dy Dy Co Co Si Si Si Si 3.99 4.02 8.35 103 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n103 90 90\nDy\n0.25 0.89 0.79\nDy\n0.75 0.11 0.21\nCo\n0.25 0.68 0.36\nCo\n0.75 0.32 0.64\nSi\n0.75 0.75 0.50\nSi\n0.25 0.25 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", + "slices": "Dy Dy Co Co Si Si Si Si 0 4 - o o 0 4 o o o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 5 o o o 0 5 o + o 0 2 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 5 o o o 1 5 + o o 1 6 o - - 1 6 o o - 1 4 o - o 1 4 o o o 1 3 o o o 2 4 - o o 2 4 o o o 2 7 o o o 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - o 3 4 o o o 3 6 o o o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Fe][Fe][Ti]", + "composition": "Fe2O6Ti2", + "cif_symmetrized": "data_TiFeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 14.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti6 Fe6 O18'\n_cell_volume 326.68\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.35 1.0\n Fe Fe1 6 0.0 0.0 0.14 1.0\n O O2 18 0.01 0.37 0.92 1.0\n", + "cif_p1": "data_TiFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 55.32\n_cell_angle_beta 55.32\n_cell_angle_gamma 55.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti2 Fe2 O6'\n_cell_volume 108.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.65 0.65 0.65 1.0\n Ti Ti7 1 0.35 0.35 0.35 1.0\n Fe Fe8 1 0.86 0.86 0.86 1.0\n Fe Fe9 1 0.14 0.14 0.14 1.0\n O O0 1 0.07 0.72 0.45 1.0\n O O1 1 0.72 0.45 0.07 1.0\n O O2 1 0.45 0.07 0.72 1.0\n O O3 1 0.93 0.28 0.55 1.0\n O O4 1 0.55 0.93 0.28 1.0\n O O5 1 0.28 0.55 0.93 1.0\n", + "zmatrix": "Ti\nTi 1 4.1\nFe 1 3.0 2 180\nFe 2 3.0 1 180 3 -90\nO 2 1.9 1 64 4 -77\nO 2 1.9 5 102 1 -53\nO 2 1.9 6 102 5 -106\nO 1 1.9 7 53 6 -71\nO 1 1.9 8 102 6 -23\nO 1 1.9 8 102 9 106", + "mbid": "mb-log-kvrh-05059", + "atom_sequences": "Ti Ti Fe Fe O O O O O O", + "atom_sequences_plusplus": "Ti Ti Fe Fe O O O O O O 5.57 5.57 5.57 55 55 55", + "crystal_text_llm": "5.6 5.6 5.6\n55 55 55\nTi\n0.65 0.65 0.65\nTi\n0.35 0.35 0.35\nFe\n0.86 0.86 0.86\nFe\n0.14 0.14 0.14\nO\n0.07 0.72 0.45\nO\n0.72 0.45 0.07\nO\n0.45 0.07 0.72\nO\n0.93 0.28 0.55\nO\n0.55 0.93 0.28\nO\n0.28 0.55 0.93", + "slices": "Ti Ti Fe Fe O O O O O O 0 9 o o o 0 6 o + o 0 7 o o o 0 5 o o + 0 8 o o o 0 4 + o o 1 7 - o o 1 6 o o o 1 9 o o - 1 4 o o o 1 8 o - o 1 5 o o o 2 5 o o + 2 6 o + o 2 8 o o + 2 4 + o o 2 9 + o o 2 7 o + o 3 4 o - o 3 5 - o o 3 7 - o o 3 6 o o - 3 8 o - o 3 9 o o - " + }, + { + "local_env": "I4/mcm\nRb (2a) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2d) [N][N][N]\nN (4h) N#N", + "composition": "N6Rb2", + "cif_symmetrized": "data_RbN3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.46\n_cell_length_b 6.46\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb4 N12'\n_cell_volume 321.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.25 1.0\n N N1 8 0.13 0.37 0.0 1.0\n N N2 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 99.82\n_cell_angle_beta 114.5\n_cell_angle_gamma 114.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb2 N6'\n_cell_volume 160.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.75 0.75 1.0\n Rb Rb1 1 0.0 0.25 0.25 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.24 0.87 0.37 1.0\n N N5 1 0.76 0.13 0.63 1.0\n N N6 1 0.5 0.63 0.87 1.0\n N N7 1 0.5 0.37 0.13 1.0\n", + "zmatrix": "Rb\nRb 1 3.8\nN 2 3.8 1 121\nN 2 3.8 3 75 1 117\nN 1 3.2 2 53 4 19\nN 3 1.2 2 127 4 54\nN 2 3.2 1 53 5 90\nN 4 1.2 2 53 3 0", + "mbid": "mb-log-kvrh-05075", + "atom_sequences": "Rb Rb N N N N N N", + "atom_sequences_plusplus": "Rb Rb N N N N N N 5.97 5.97 5.97 99 114 114", + "crystal_text_llm": "6.0 6.0 6.0\n99 114 114\nRb\n0.00 0.75 0.75\nRb\n0.00 0.25 0.25\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.24 0.87 0.37\nN\n0.76 0.13 0.63\nN\n0.50 0.63 0.87\nN\n0.50 0.37 0.13", + "slices": "Rb Rb N N N N N N 0 7 - o o 0 7 o + + 0 3 - o o 0 3 - o + 0 3 o o + 0 3 o + + 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - + o 0 2 o + o 0 2 o + + 0 5 - + o 0 5 - o o 0 1 o + + 0 1 o o o 0 4 o o o 0 4 o o + 1 5 - o - 1 5 - o o 1 2 - o - 1 2 - o o 1 2 o o o 1 2 o + o 1 6 - - - 1 6 o o o 1 3 - - o 1 3 - o o 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o - o 1 7 - o o 1 7 o o o 2 4 o - o 2 5 o o o 3 6 o o - 3 7 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Si]1[Rh@]23[Rh@]45[Si]6783[Rh@]1([Si]4)[Rh@]17[Rh@@]26[Rh@@]581\nRh (4c) [Si]1[Rh]2[Si]3[Rh]4561[Si]2[Rh]1[Si@@]6([Rh]31)[Rh]([Si]4)[Si]5", + "composition": "Rh4Si4", + "cif_symmetrized": "data_SiRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 3.11\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 112.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.18 0.25 0.44 1.0\n Rh Rh1 4 0.0 0.25 0.8 1.0\n", + "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 5.6\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 112.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Rh Rh4 1 0.25 0.5 0.3 1.0\n Rh Rh5 1 0.75 0.5 0.7 1.0\n Rh Rh6 1 0.25 0.0 0.2 1.0\n Rh Rh7 1 0.75 1.0 0.8 1.0\n", + "zmatrix": "Si\nSi 1 6.3\nSi 2 3.6 1 32\nSi 1 3.6 2 32 3 180\nRh 2 2.4 3 42 4 -45\nRh 1 2.4 4 42 3 45\nRh 3 2.5 2 44 5 118\nRh 4 2.5 1 44 6 -118", + "mbid": "mb-log-kvrh-05081", + "atom_sequences": "Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Rh Rh Rh Rh 3.11 5.6 6.44 90 90 90", + "crystal_text_llm": "3.1 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nRh\n0.25 0.50 0.30\nRh\n0.75 0.50 0.70\nRh\n0.25 0.00 0.20\nRh\n0.75 1.00 0.80", + "slices": "Si Si Si Si Rh Rh Rh Rh 0 5 - o o 0 5 o o o 0 1 - o + 0 1 o o + 0 7 - o o 0 7 o o o 0 4 o o + 0 6 o + + 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 7 o - - 1 5 o o - 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 6 o o o 2 4 o o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nLi (2b) [Li][Li].[Li][Li].[Li][Li].[Li][P].[P].[P]\nP (2c) [Li][P][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (4f) [Li]P([Li])[Li].[Li][P][Li].[Li][Li].[Li][P].[P]", + "composition": "Li6P2", + "cif_symmetrized": "data_Li3P\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li3P\n_chemical_formula_sum 'Li6 P2'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.58 1.0\n Li Li1 2 0.0 0.0 0.25 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3P\n_chemical_formula_sum 'Li6 P2'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.25 1.0\n Li Li1 1 0.0 0.0 0.75 1.0\n Li Li2 1 0.33 0.67 0.58 1.0\n Li Li3 1 0.67 0.33 0.08 1.0\n Li Li4 1 0.67 0.33 0.42 1.0\n Li Li5 1 0.33 0.67 0.92 1.0\n P P6 1 0.33 0.67 0.25 1.0\n P P7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.8\nLi 2 2.7 1 63\nLi 1 2.7 3 91 2 -130\nLi 4 2.5 1 63 3 37\nLi 3 2.5 2 63 5 -129\nP 1 2.4 3 46 4 -50\nP 2 2.4 5 46 6 -50", + "mbid": "mb-log-kvrh-05090", + "atom_sequences": "Li Li Li Li Li Li P P", + "atom_sequences_plusplus": "Li Li Li Li Li Li P P 4.24 4.24 7.57 90 90 120", + "crystal_text_llm": "4.2 4.2 7.6\n90 90 119\nLi\n0.00 0.00 0.25\nLi\n0.00 0.00 0.75\nLi\n0.33 0.67 0.58\nLi\n0.67 0.33 0.08\nLi\n0.67 0.33 0.42\nLi\n0.33 0.67 0.92\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Li Li Li Li P P 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "I4/mmm\nRb (1a) [O][O].[O][O].[O][O].[O][O].[O][Rb].[O]\nO (2e) [O][O]", + "composition": "O2Rb", + "cif_symmetrized": "data_RbO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb2 O4'\n_cell_volume 124.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.61\n_cell_angle_alpha 117.07\n_cell_angle_beta 117.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb1 O2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.4 0.4 0.81 1.0\n O O1 1 0.6 0.6 0.19 1.0\n", + "zmatrix": "Rb\nO 1 2.8\nO 1 3.0 2 77", + "mbid": "mb-log-kvrh-05097", + "atom_sequences": "Rb O O", + "atom_sequences_plusplus": "Rb O O 4.19 4.19 4.61 117 117 90", + "crystal_text_llm": "4.2 4.2 4.6\n117 117 90\nRb\n0.00 0.00 0.00\nO\n0.40 0.40 0.81\nO\n0.60 0.60 0.19", + "slices": "Rb O O 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o + " + }, + { + "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nV (2c) B1=BB2[B]B([B]1)[V@@]12B2[B]B=BB1[B]2\nB (2c) [V@@]123[B@]45[V@]61[V]173[B@@]38[V]924[V@@]26[V]4189[B@@]53[B@]724\nB (2c) [V]12[V]345[V]671[V@]14[V]4895[V]5%102[B@@]34[B@]29[B@]65[V]718%102\nB (2c) [V][B@]12[B@]34[V]5[V]674[B@@]42[V]287[B@@]1([V@@]362)[V@@]548", + "composition": "B6V4", + "cif_symmetrized": "data_V2B3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.04\n_cell_length_b 18.4\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V2B3\n_chemical_formula_sum 'V8 B12'\n_cell_volume 166.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.29 0.25 1.0\n V V1 4 0.0 0.43 0.75 1.0\n B B2 4 0.0 0.02 0.75 1.0\n B B3 4 0.0 0.12 0.75 1.0\n B B4 4 0.0 0.17 0.25 1.0\n", + "cif_p1": "data_V2B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 9.32\n_cell_angle_alpha 99.38\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2B3\n_chemical_formula_sum 'V4 B6'\n_cell_volume 83.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.43 0.86 1.0\n V V1 1 0.25 0.57 0.14 1.0\n V V2 1 0.75 0.71 0.41 1.0\n V V3 1 0.25 0.29 0.59 1.0\n B B4 1 0.75 0.02 0.05 1.0\n B B5 1 0.25 0.98 0.95 1.0\n B B6 1 0.75 0.12 0.24 1.0\n B B7 1 0.25 0.88 0.76 1.0\n B B8 1 0.75 0.83 0.66 1.0\n B B9 1 0.25 0.17 0.34 1.0\n", + "zmatrix": "V\nV 1 6.9\nV 2 2.9 1 22\nV 3 2.7 1 40 2 0\nB 2 2.3 3 89 4 -103\nB 1 2.3 4 89 3 103\nB 5 1.7 3 24 2 -125\nB 6 1.7 4 24 1 125\nB 8 1.8 4 67 3 -33\nB 7 1.8 3 67 4 33", + "mbid": "mb-log-kvrh-05098", + "atom_sequences": "V V V V B B B B B B", + "atom_sequences_plusplus": "V V V V B B B B B B 2.98 3.04 9.32 99 90 90", + "crystal_text_llm": "3.0 3.0 9.3\n99 90 90\nV\n0.75 0.43 0.86\nV\n0.25 0.57 0.14\nV\n0.75 0.71 0.41\nV\n0.25 0.29 0.59\nB\n0.75 0.02 0.05\nB\n0.25 0.98 0.95\nB\n0.75 0.12 0.24\nB\n0.25 0.88 0.76\nB\n0.75 0.83 0.66\nB\n0.25 0.17 0.34", + "slices": "V V V V B B B B B B 0 7 o - o 0 7 o o o 0 7 + - o 0 7 + o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 8 o - o 0 8 o o o 0 4 o o + 0 4 o + + 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 5 o - - 1 5 o o - 1 9 o o o 1 9 o + o 2 9 o o o 2 9 o + o 2 9 + o o 2 9 + + o 2 6 o o o 2 6 o + o 2 8 o o o 3 8 - - o 3 8 - o o 3 8 o - o 3 8 o o o 3 9 o o o 3 7 o - o 3 7 o o o 4 5 o - - 4 5 + - - 4 6 o o o 5 7 o o o 6 9 o o o 6 9 + o o 7 8 - o o 7 8 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Pr]O[Pr]2O[Pr](O[Pr]1)O2\nZn (2b) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3\nPr (2c) [O][Pr]([O])([O])[O]\nSb (2c) [Pr]1[Pr][Pr][Pr]1.[Zn][Sb]([Zn])[Zn].[Zn]", + "composition": "O2Pr2Sb2Zn2", + "cif_symmetrized": "data_PrZnSbO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural PrZnSbO\n_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'\n_cell_volume 171.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.5 0.88 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrZnSbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZnSbO\n_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'\n_cell_volume 171.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.25 0.12 1.0\n Pr Pr1 1 0.75 0.75 0.88 1.0\n Zn Zn2 1 0.75 0.25 0.5 1.0\n Zn Zn3 1 0.25 0.75 0.5 1.0\n Sb Sb4 1 0.25 0.25 0.68 1.0\n Sb Sb5 1 0.75 0.75 0.32 1.0\n O O6 1 0.75 0.25 0.0 1.0\n O O7 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 8.0\nZn 2 4.3 1 20\nZn 3 3.0 2 70 1 0\nSb 3 2.7 4 57 2 62\nSb 3 2.7 4 57 1 62\nO 1 2.4 6 75 3 -107\nO 1 2.4 7 77 6 78", + "mbid": "mb-log-kvrh-05102", + "atom_sequences": "Pr Pr Zn Zn Sb Sb O O", + "atom_sequences_plusplus": "Pr Pr Zn Zn Sb Sb O O 4.21 4.21 9.67 90 90 90", + "crystal_text_llm": "4.2 4.2 9.7\n90 90 90\nPr\n0.25 0.25 0.12\nPr\n0.75 0.75 0.88\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Pr Pr Zn Zn Sb Sb O O 0 6 - o o 0 6 o o o 0 7 o - o 0 7 o o o 1 7 o o + 1 7 + o + 1 6 o o + 1 6 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nIn (2d) [In]12[Ti]345[Ti]672[Ti@]25[Ti@]58[Ti@@]93[Ti@]34[Ti@]49[Ti]9%101[Ti@]54[Ti@]28[Ti@@]7%10[Ti@]639\nTi (6h) [Ti]12[In]3[Ti@@]42[In]1[Ti]125[In]6[Ti]783[Ti@@]39[In]4[Ti@@]45[Ti]5283[Ti]167[Ti@]945", + "composition": "In2Ti6", + "cif_symmetrized": "data_Ti3In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti3In\n_chemical_formula_sum 'Ti6 In2'\n_cell_volume 145.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.16 0.33 0.25 1.0\n In In1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ti3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3In\n_chemical_formula_sum 'Ti6 In2'\n_cell_volume 145.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.16 0.33 0.25 1.0\n Ti Ti1 1 0.67 0.84 0.25 1.0\n Ti Ti2 1 0.16 0.84 0.25 1.0\n Ti Ti3 1 0.84 0.67 0.75 1.0\n Ti Ti4 1 0.33 0.16 0.75 1.0\n Ti Ti5 1 0.84 0.16 0.75 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTi 2 2.9 1 90 3 125\nTi 1 2.9 4 46 2 180\nTi 4 3.0 5 60 2 -125\nIn 3 3.0 2 59 1 70\nIn 6 3.0 4 59 5 70", + "mbid": "mb-log-kvrh-05109", + "atom_sequences": "Ti Ti Ti Ti Ti Ti In In", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti In In 5.93 5.93 4.79 90 90 120", + "crystal_text_llm": "5.9 5.9 4.8\n90 90 120\nTi\n0.16 0.33 0.25\nTi\n0.67 0.84 0.25\nTi\n0.16 0.84 0.25\nTi\n0.84 0.67 0.75\nTi\n0.33 0.16 0.75\nTi\n0.84 0.16 0.75\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25", + "slices": "Ti Ti Ti Ti Ti Ti In In 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pmmn\nMo (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Mo]37%102[Ni]941[Ni]8563\nNi (2b) [Ni]12345[Mo]678[Ni]9%103[Ni]3%112[Mo]2%121[Ni@@]1%13[Mo]%144([Ni@]6%13[Mo]451[Ni@]79[Ni@@]324)[Ni@@]8%10[Ni@]%11%12%14\nNi (4e) [Mo@@]123[Ni]456[Ni]781[Ni]19%106[Ni]624[Ni@@]24[Ni]%1131[Ni@@]17[Mo@]38[Ni]759[Mo@]62[Ni@@]37[Mo]%104%111", + "composition": "Mo2Ni6", + "cif_symmetrized": "data_Ni3Mo\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.24\n_cell_length_b 5.02\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural Ni3Mo\n_chemical_formula_sum 'Ni6 Mo2'\n_cell_volume 94.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.25 0.84 1.0\n Ni Ni1 2 0.0 0.5 0.34 1.0\n Mo Mo2 2 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Ni3Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.46\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Mo\n_chemical_formula_sum 'Ni6 Mo2'\n_cell_volume 94.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.84 0.0 1.0\n Ni Ni1 1 0.75 0.84 0.5 1.0\n Ni Ni2 1 0.25 0.16 1.0 1.0\n Ni Ni3 1 0.25 0.16 0.5 1.0\n Ni Ni4 1 0.25 0.66 0.75 1.0\n Ni Ni5 1 0.75 0.34 0.25 1.0\n Mo Mo6 1 0.75 0.34 0.75 1.0\n Mo Mo7 1 0.25 0.66 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nNi 2 4.5 1 124\nNi 3 2.5 2 56 1 0\nNi 3 2.6 4 61 2 35\nNi 1 2.6 2 61 4 -35\nMo 6 2.5 5 45 2 89\nMo 5 2.5 6 45 4 -89", + "mbid": "mb-log-kvrh-05111", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Mo Mo", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Mo Mo 4.24 4.46 5.02 90 90 90", + "crystal_text_llm": "4.2 4.5 5.0\n90 90 90\nNi\n0.75 0.84 0.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 1.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.66 0.75\nNi\n0.75 0.34 0.25\nMo\n0.75 0.34 0.75\nMo\n0.25 0.66 0.25", + "slices": "Ni Ni Ni Ni Ni Ni Mo Mo 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 2 o + - 0 2 + + - 0 6 o o - 0 6 o + - 0 5 o o o 0 5 o + o 0 1 o o - 0 1 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 o + o 1 3 + + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 2 6 - o o 2 6 o o o 2 5 - o + 2 5 o o + 2 4 o - o 2 4 o o o 2 7 o - + 2 7 o o + 2 3 o o o 2 3 o o + 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 7 o - o 3 7 o o o 3 4 o - o 3 4 o o o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 7 o o o 5 7 + o o 5 6 o o - 5 6 o o o " + }, + { + "local_env": "R-3\nP (2c) [P][P]([Se])([Se])[Se]\nMg (2c) [Se][Mg][Se].[Se].[Se].[Se].[Se]\nSe (6f) [Mg][Se][P].[Mg]", + "composition": "Mg2P2Se6", + "cif_symmetrized": "data_MgPSe3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.46\n_cell_length_b 6.46\n_cell_length_c 22.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPSe3\n_chemical_formula_sum 'Mg6 P6 Se18'\n_cell_volume 810.2\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.17 1.0\n P P1 6 0.0 0.0 0.45 1.0\n Se Se2 18 0.0 0.67 0.58 1.0\n", + "cif_p1": "data_MgPSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 8.35\n_cell_angle_alpha 45.48\n_cell_angle_beta 45.48\n_cell_angle_gamma 45.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPSe3\n_chemical_formula_sum 'Mg2 P2 Se6'\n_cell_volume 270.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.17 0.17 1.0\n Mg Mg1 1 0.83 0.83 0.83 1.0\n P P2 1 0.45 0.45 0.45 1.0\n P P3 1 0.55 0.55 0.55 1.0\n Se Se4 1 0.42 0.75 0.09 1.0\n Se Se5 1 0.09 0.42 0.75 1.0\n Se Se6 1 0.75 0.09 0.42 1.0\n Se Se7 1 0.58 0.25 0.91 1.0\n Se Se8 1 0.91 0.58 0.25 1.0\n Se Se9 1 0.25 0.91 0.58 1.0\n", + "zmatrix": "Mg\nMg 1 14.9\nP 1 6.3 2 0\nP 3 2.2 2 0 1 -90\nSe 3 2.2 4 106 1 144\nSe 3 2.2 4 106 5 -120\nSe 3 2.2 4 106 6 -120\nSe 4 2.2 3 106 6 60\nSe 4 2.2 3 106 8 120\nSe 4 2.2 3 106 9 120", + "mbid": "mb-log-kvrh-05113", + "atom_sequences": "Mg Mg P P Se Se Se Se Se Se", + "atom_sequences_plusplus": "Mg Mg P P Se Se Se Se Se Se 8.35 8.35 8.35 45 45 45", + "crystal_text_llm": "8.4 8.4 8.4\n45 45 45\nMg\n0.17 0.17 0.17\nMg\n0.83 0.83 0.83\nP\n0.45 0.45 0.45\nP\n0.55 0.55 0.55\nSe\n0.42 0.75 0.09\nSe\n0.09 0.42 0.75\nSe\n0.75 0.09 0.42\nSe\n0.58 0.25 0.91\nSe\n0.91 0.58 0.25\nSe\n0.25 0.91 0.58", + "slices": "Mg Mg P P Se Se Se Se Se Se 0 6 - o o 0 9 o - o 0 8 - o o 0 4 o - o 0 5 o o - 0 7 o o - 1 4 o o + 1 8 o o + 1 7 o + o 1 5 + o o 1 6 o + o 1 9 + o o 2 5 o o o 2 6 o o o 2 4 o o o 2 3 o o o 3 7 o o o 3 9 o o o 3 8 o o o " + }, + { + "local_env": "P6_222\nNb (3d) [Si]1[Si][Nb]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[Nb@@]34[Nb]562[Nb]271[Si]1[Nb]894[Si]3[Nb@]39[Si]2[Si]5718[Si]63", + "composition": "Nb3Si6", + "cif_symmetrized": "data_NbSi2\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.13\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.5 0.17 1.0\n Si Si1 6 0.16 0.32 0.5 1.0\n", + "cif_p1": "data_NbSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.13\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb6 1 0.0 0.5 0.17 1.0\n Nb Nb7 1 0.5 0.5 0.83 1.0\n Nb Nb8 1 0.5 0.0 0.5 1.0\n Si Si0 1 0.84 0.68 0.5 1.0\n Si Si1 1 0.16 0.84 0.83 1.0\n Si Si2 1 0.68 0.84 0.17 1.0\n Si Si3 1 0.16 0.32 0.5 1.0\n Si Si4 1 0.84 0.16 0.83 1.0\n Si Si5 1 0.32 0.16 0.17 1.0\n", + "zmatrix": "Nb\nNb 1 5.0\nNb 2 3.3 1 65\nSi 2 2.6 3 56 1 -68\nSi 2 2.8 4 105 1 -49\nSi 4 2.6 1 40 3 129\nSi 2 2.6 1 17 3 -45\nSi 3 2.6 2 56 4 99\nSi 7 2.6 3 59 1 3", + "mbid": "mb-log-kvrh-05118", + "atom_sequences": "Nb Nb Nb Si Si Si Si Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Si Si Si Si Si Si 4.82 4.82 6.62 90 90 120", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 120\nNb\n0.00 0.50 0.17\nNb\n0.50 0.50 0.83\nNb\n0.50 0.00 0.50\nSi\n0.84 0.68 0.50\nSi\n0.16 0.84 0.83\nSi\n0.68 0.84 0.17\nSi\n0.16 0.32 0.50\nSi\n0.84 0.16 0.83\nSi\n0.32 0.16 0.17", + "slices": "Nb Nb Nb Si Si Si Si Si Si 0 8 - o o 0 8 o + o 0 8 o o o 0 4 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 3 - o o 0 7 - o - 0 6 o o o 1 6 o o o 1 8 o o + 1 4 o - o 1 4 o o o 1 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 3 o o o 1 5 o o + 2 4 o - o 2 3 - - o 2 3 o - o 2 3 o o o 2 8 o o o 2 6 o o o 2 6 o - o 2 6 + o o 2 5 o - o 2 7 o o o 3 6 o o o 3 6 + o o 3 6 + + o 3 5 o o o 3 4 + o o 4 7 - + o 4 7 - o o 4 7 o + o 4 8 o + + 5 8 o o o 5 8 o + o 5 8 + + o 5 7 o + - 6 7 - o o 6 8 o o o " + }, + { + "local_env": "R-3c\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (6e) [Ti]O[Ti].[Ti]#[Ti]", + "composition": "O6Ti4", + "cif_symmetrized": "data_Ti2O3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 14.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural Ti2O3\n_chemical_formula_sum 'Ti12 O18'\n_cell_volume 317.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 12 0.0 0.0 0.15 1.0\n O O1 18 0.0 0.31 0.25 1.0\n", + "cif_p1": "data_Ti2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 55.11\n_cell_angle_beta 55.11\n_cell_angle_gamma 55.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2O3\n_chemical_formula_sum 'Ti4 O6'\n_cell_volume 105.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.35 0.35 0.35 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Ti Ti8 1 0.65 0.65 0.65 1.0\n Ti Ti9 1 0.85 0.85 0.85 1.0\n O O0 1 0.56 0.94 0.25 1.0\n O O1 1 0.25 0.56 0.94 1.0\n O O2 1 0.94 0.25 0.56 1.0\n O O3 1 0.44 0.06 0.75 1.0\n O O4 1 0.75 0.44 0.06 1.0\n O O5 1 0.06 0.75 0.44 1.0\n", + "zmatrix": "Ti\nTi 1 2.7\nTi 1 4.3 2 180\nTi 3 2.7 1 180 2 -90\nO 3 2.0 1 60 4 -64\nO 3 2.0 5 98 1 -49\nO 3 2.0 6 98 5 -99\nO 1 2.0 7 50 6 -68\nO 1 2.0 7 50 5 68\nO 1 2.0 6 50 5 -68", + "mbid": "mb-log-kvrh-05123", + "atom_sequences": "Ti Ti Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti O O O O O O 5.53 5.53 5.53 55 55 55", + "crystal_text_llm": "5.5 5.5 5.5\n55 55 55\nTi\n0.35 0.35 0.35\nTi\n0.15 0.15 0.15\nTi\n0.65 0.65 0.65\nTi\n0.85 0.85 0.85\nO\n0.56 0.94 0.25\nO\n0.25 0.56 0.94\nO\n0.94 0.25 0.56\nO\n0.44 0.06 0.75\nO\n0.75 0.44 0.06\nO\n0.06 0.75 0.44", + "slices": "Ti Ti Ti Ti O O O O O O 0 6 - o o 0 7 o o o 0 5 o o - 0 9 o o o 0 4 o - o 0 8 o o o 1 9 o - o 1 8 - o o 1 6 - o o 1 7 o o - 1 4 o - o 1 5 o o - 2 5 o o o 2 7 o + o 2 6 o o o 2 8 o o + 2 4 o o o 2 9 + o o 3 8 o o + 3 7 o + o 3 4 o o + 3 9 + o o 3 5 + o o 3 6 o + o " + }, + { + "local_env": "I4/mmm\nHo (1a) [B]1[Co@]23[Co@]41B1[Co@]54[Co@]43B2[Ho]231(B54)B1[Co@]45[Co@]61B3[Co@]16B2[Co@]41[B]5\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34.[B]", + "composition": "B2Co2Ho", + "cif_symmetrized": "data_Ho(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(CoB)2\n_chemical_formula_sum 'Ho2 Co4 B4'\n_cell_volume 117.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ho(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 5.29\n_cell_angle_alpha 109.57\n_cell_angle_beta 109.57\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(CoB)2\n_chemical_formula_sum 'Ho1 Co2 B2'\n_cell_volume 58.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n B B3 1 0.35 0.35 0.7 1.0\n B B4 1 0.65 0.65 0.3 1.0\n", + "zmatrix": "Ho\nCo 1 2.9\nCo 2 2.5 1 65\nB 3 2.0 2 51 1 -99\nB 2 2.0 3 51 1 -81", + "mbid": "mb-log-kvrh-05125", + "atom_sequences": "Ho Co Co B B", + "atom_sequences_plusplus": "Ho Co Co B B 3.54 3.54 5.29 109 109 90", + "crystal_text_llm": "3.5 3.5 5.3\n109 109 90\nHo\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30", + "slices": "Ho Co Co B B 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "I4/m\nTi (1a) [Te]1[Ti]2[Ti]3[Te][Ti@@]45[Ti]1[Ti]1[Te][Ti@]2([Ti]3[Te][Ti]51)[Ti]4\nTe (4h) [Te][Ti]1[Ti@@]23[Ti@@]41[Te][Ti@]3([Ti]2[Te])[Ti]4([Te])[Te]\nTi (4h) [Ti]1[Ti]23[Te][Ti]45([Te]2)[Ti]3[Ti]1([Te]4)[Te]5.[Ti][Te][Ti]", + "composition": "Te4Ti5", + "cif_symmetrized": "data_Ti5Te4\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 10.22\n_cell_length_b 10.22\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Ti5Te4\n_chemical_formula_sum 'Ti10 Te8'\n_cell_volume 389.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.12 0.19 0.5 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Te Te2 8 0.06 0.72 0.0 1.0\n", + "cif_p1": "data_Ti5Te4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 86.42\n_cell_angle_beta 75.52\n_cell_angle_gamma 75.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Te4\n_chemical_formula_sum 'Ti5 Te4'\n_cell_volume 194.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.62 0.69 0.06 1.0\n Ti Ti2 1 0.38 0.31 0.94 1.0\n Ti Ti3 1 0.31 0.06 0.31 1.0\n Ti Ti4 1 0.69 0.94 0.69 1.0\n Te Te5 1 0.72 0.34 0.22 1.0\n Te Te6 1 0.28 0.66 0.78 1.0\n Te Te7 1 0.06 0.22 0.66 1.0\n Te Te8 1 0.94 0.78 0.34 1.0\n", + "zmatrix": "Ti\nTi 1 6.3\nTi 2 6.9 1 75\nTi 1 2.9 3 13 2 86\nTi 2 5.2 3 49 4 -180\nTe 4 2.8 2 21 1 138\nTe 5 2.8 3 21 6 73\nTe 3 2.8 4 21 7 83\nTe 2 2.8 5 21 6 -83", + "mbid": "mb-log-kvrh-05128", + "atom_sequences": "Ti Ti Ti Ti Ti Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Te Te Te Te 3.73 7.46 7.46 86 75 75", + "crystal_text_llm": "3.7 7.5 7.5\n86 75 75\nTi\n0.00 0.00 0.00\nTi\n0.62 0.69 0.06\nTi\n0.38 0.31 0.94\nTi\n0.31 0.06 0.31\nTi\n0.69 0.94 0.69\nTe\n0.72 0.34 0.22\nTe\n0.28 0.66 0.78\nTe\n0.06 0.22 0.66\nTe\n0.94 0.78 0.34", + "slices": "Ti Ti Ti Ti Ti Te Te Te Te 0 1 - - o 0 1 o - o 0 4 - - - 0 4 o - - 0 8 - - o 0 2 - o - 0 2 o o - 0 5 - o o 0 3 - o o 0 3 o o o 0 6 o - - 0 7 o o - 1 6 o o - 1 6 + o - 1 5 o o o 1 3 o + o 1 8 - o o 1 8 o o o 1 4 o o - 2 7 o o o 2 7 + o o 2 3 o o + 2 5 - o + 2 5 o o + 2 4 o - o 2 6 o o o 3 8 - - o 3 8 o - o 3 5 - o o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 + o o 4 7 o + o 4 7 + + o 4 8 o o o " + }, + { + "local_env": "P6_3/mmc\nSb (2a) [Zr]12[Ni]345[Ni]6781[Ni]19%102[Sb]7[Ni]275([Zr]36)[Zr]4[Ni]342[Zr]9[Ni]%103([Zr]81)[Zr]74\nZr (2c) [Sb]12[Ni]3456[Ni]781[Sb]5[Ni]156[Sb]4[Ni]423[Zr]2371[Ni]168[Sb]7[Ni]853[Ni]3567[Ni]42([Sb]13)[Sb]85\nNi (4f) [Zr]1[Ni@]23[Zr]4[Ni@]56[Sb]3[Ni]3789[Ni@@]1([Zr]7[Ni@]4([Sb]23)[Sb]69)[Zr]58", + "composition": "Ni4Sb2Zr2", + "cif_symmetrized": "data_ZrNi2Sb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrNi2Sb\n_chemical_formula_sum 'Zr2 Ni4 Sb2'\n_cell_volume 129.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.25 1.0\n Ni Ni1 4 0.33 0.67 0.9 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrNi2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNi2Sb\n_chemical_formula_sum 'Zr2 Ni4 Sb2'\n_cell_volume 129.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.67 0.33 0.75 1.0\n Zr Zr5 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.4 1.0\n Ni Ni1 1 0.33 0.67 0.9 1.0\n Ni Ni2 1 0.67 0.33 0.1 1.0\n Ni Ni3 1 0.33 0.67 0.6 1.0\n Sb Sb6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 4.8\nNi 2 2.8 1 32\nNi 1 2.8 3 118 2 0\nNi 3 2.6 2 62 1 180\nNi 4 2.6 1 62 2 0\nSb 5 2.6 2 74 3 121\nSb 3 2.6 6 55 2 -90", + "mbid": "mb-log-kvrh-05131", + "atom_sequences": "Zr Zr Ni Ni Ni Ni Sb Sb", + "atom_sequences_plusplus": "Zr Zr Ni Ni Ni Ni Sb Sb 4.24 4.24 8.31 90 90 120", + "crystal_text_llm": "4.2 4.2 8.3\n90 90 120\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.40\nNi\n0.33 0.67 0.90\nNi\n0.67 0.33 0.10\nNi\n0.33 0.67 0.60\nSb\n0.00 0.00 0.00\nSb\n0.00 0.00 0.50", + "slices": "Zr Zr Ni Ni Ni Ni Sb Sb 0 7 o o o 0 7 + o o 0 7 + + o 0 6 o o + 0 6 + o + 0 6 + + + 0 5 o o o 0 5 o - o 0 5 + o o 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 0 4 o o + 1 4 - o o 1 4 o o o 1 4 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 6 o + o 1 6 o o o 1 6 + + o 1 7 o + o 1 7 o o o 1 7 + + o 1 3 o o - 1 5 o o o 2 7 o o o 2 7 + o o 2 7 + + o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o o 3 4 - o + 3 4 o o + 3 4 o + + 3 6 o + + 3 6 o o + 3 6 + + + 3 5 o o o 4 6 o o o 4 6 + o o 4 6 + + o 5 7 o + o 5 7 o o o 5 7 + + o " + }, + { + "local_env": "P6_3/mmc\nW (2d) [Co]1234[Co]567[Co]891[W]1%1045[Co]45%11[Co@@]%122[Co@@]34[Co@]27[Co@]36[Co@]48[Co@]9%12[Co]154[Co]%10%1123\nCo (6h) [W]12345[Co]678[Co]9%101[W]1%11%124[Co@]43[Co@@]32[W]2%1356[Co]567[Co]7%1489[Co]%1015[Co]1%127[W]%11432[Co]%136%141", + "composition": "Co6W2", + "cif_symmetrized": "data_Co3W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Co3W\n_chemical_formula_sum 'Co6 W2'\n_cell_volume 92.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 6 0.16 0.32 0.25 1.0\n W W1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Co3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W\n_chemical_formula_sum 'Co6 W2'\n_cell_volume 92.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.75 0.16 0.32 1.0\n Co Co1 1 0.75 0.16 0.84 1.0\n Co Co2 1 0.75 0.68 0.84 1.0\n Co Co3 1 0.25 0.84 0.68 1.0\n Co Co4 1 0.25 0.84 0.16 1.0\n Co Co5 1 0.25 0.32 0.16 1.0\n W W6 1 0.75 0.67 0.33 1.0\n W W7 1 0.25 0.33 0.67 1.0\n", + "zmatrix": "Co\nCo 1 2.6\nCo 2 2.6 1 60\nCo 3 2.5 1 90 2 -125\nCo 4 2.6 3 120 1 -55\nCo 1 2.5 5 31 4 90\nW 5 2.5 6 59 4 70\nW 2 2.5 3 59 1 -70", + "mbid": "mb-log-kvrh-05135", + "atom_sequences": "Co Co Co Co Co Co W W", + "atom_sequences_plusplus": "Co Co Co Co Co Co W W 4.09 5.11 5.11 120 90 90", + "crystal_text_llm": "4.1 5.1 5.1\n120 90 90\nCo\n0.75 0.16 0.32\nCo\n0.75 0.16 0.84\nCo\n0.75 0.68 0.84\nCo\n0.25 0.84 0.68\nCo\n0.25 0.84 0.16\nCo\n0.25 0.32 0.16\nW\n0.75 0.67 0.33\nW\n0.25 0.33 0.67", + "slices": "Co Co Co Co Co Co W W 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o o o 0 6 o - o 0 6 o o o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 6 o - o 1 6 o o + 1 2 o - o 1 2 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 + o o 2 4 o o + 2 4 + o + 2 6 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + + 3 7 o o o 3 7 o + o 3 4 o o o 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o - 4 7 o + o 4 5 o o o 4 5 o + o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [Se][Sb]([Se])[Se].[Se]\nCu (1b) [Se][Cu]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Cu].[Sb]", + "composition": "Cu3SbSe4", + "cif_symmetrized": "data_Cu3SbSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 11.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu3SbSe4\n_chemical_formula_sum 'Cu6 Sb2 Se8'\n_cell_volume 372.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.23 0.77 0.37 1.0\n", + "cif_p1": "data_Cu3SbSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 6.98\n_cell_angle_alpha 114.2\n_cell_angle_beta 114.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbSe4\n_chemical_formula_sum 'Cu3 Sb1 Se4'\n_cell_volume 186.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.5 1.0\n Cu Cu1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.13 0.13 0.73 1.0\n Se Se4 1 0.6 0.6 0.73 1.0\n Se Se5 1 0.87 0.4 0.27 1.0\n Se Se6 1 0.4 0.87 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 4.0\nCu 2 4.0 1 60\nSb 1 4.0 3 60 2 -71\nSe 4 4.6 1 64 3 -74\nSe 3 2.4 1 33 5 66\nSe 1 2.4 2 34 6 -123\nSe 3 2.4 2 34 7 117", + "mbid": "mb-log-kvrh-05136", + "atom_sequences": "Cu Cu Cu Sb Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Cu Sb Se Se Se Se 5.72 5.72 6.98 114 114 90", + "crystal_text_llm": "5.7 5.7 7.0\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nSe\n0.13 0.13 0.73\nSe\n0.60 0.60 0.73\nSe\n0.87 0.40 0.27\nSe\n0.40 0.87 0.27", + "slices": "Cu Cu Cu Sb Se Se Se Se 0 7 o - o 0 5 o o o 0 4 + o o 0 6 o o o 1 4 o o - 1 7 o o o 1 6 o o o 1 5 o o - 2 6 - o o 2 4 o + o 2 5 o o o 2 7 o o o 3 5 - - - 3 6 - o o 3 7 o - o 3 4 o o - " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Rh]2581[Tb]1458[Rh@@]63[Tb]365[Rh@]%12%13[Tb@]53[Rh@]%10%11[Tb]24([Rh@]791)[Rh@]865\nTb (1b) [Rh]12[Tb@]34[Rh]5[Tb@@]61[Rh@@]17[Tb@]85[Rh@@]53[Tb]39%101[Rh@@]14[Tb@@]42[Rh@@]63[Tb@@]27[Rh@@]94[Tb@]51[Rh@]8%102", + "composition": "RhTb", + "cif_symmetrized": "data_TbRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbRh\n_chemical_formula_sum 'Tb1 Rh1'\n_cell_volume 40.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbRh\n_chemical_formula_sum 'Tb1 Rh1'\n_cell_volume 40.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tb\nRh 1 3.0", + "mbid": "mb-log-kvrh-05137", + "atom_sequences": "Tb Rh", + "atom_sequences_plusplus": "Tb Rh 3.45 3.45 3.45 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nTb\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Tb Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P2_1/m\nSe (2e) [Hf][Hf]1[Se][Se]1.[Se]\nSe (2e) [Se]1[Se][Hf][Hf]1.[Se]\nSe (2e) [Se][Hf]1([Se])[Se][Hf@]23[Hf@@]([Se]1)([Se]3)[Se][Hf]([Se]2)([Se])[Se]\nHf (2e) [Se][Hf]12([Se])([Se][Se]2)[Se][Se]1.[Se].[Se]", + "composition": "Hf2Se6", + "cif_symmetrized": "data_HfSe3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.45\n_cell_length_b 3.75\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural HfSe3\n_chemical_formula_sum 'Hf2 Se6'\n_cell_volume 207.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.28 0.75 0.65 1.0\n Se Se1 2 0.09 0.25 0.81 1.0\n Se Se2 2 0.24 0.25 0.45 1.0\n Se Se3 2 0.47 0.75 0.19 1.0\n", + "cif_p1": "data_HfSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 5.45\n_cell_length_c 10.2\n_cell_angle_alpha 83.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSe3\n_chemical_formula_sum 'Hf2 Se6'\n_cell_volume 207.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.25 0.72 0.65 1.0\n Hf Hf7 1 0.75 0.28 0.35 1.0\n Se Se0 1 0.25 0.09 0.19 1.0\n Se Se1 1 0.75 0.91 0.81 1.0\n Se Se2 1 0.75 0.76 0.45 1.0\n Se Se3 1 0.25 0.24 0.55 1.0\n Se Se4 1 0.75 0.47 0.81 1.0\n Se Se5 1 0.25 0.53 0.19 1.0\n", + "zmatrix": "Hf\nHf 1 4.4\nSe 2 2.7 1 112\nSe 1 2.7 2 112 3 180\nSe 1 2.7 2 39 4 56\nSe 2 2.7 1 39 5 180\nSe 4 2.4 1 64 6 -19\nSe 3 2.4 2 64 5 19", + "mbid": "mb-log-kvrh-05143", + "atom_sequences": "Hf Hf Se Se Se Se Se Se", + "atom_sequences_plusplus": "Hf Hf Se Se Se Se Se Se 3.75 5.45 10.2 83 90 90", + "crystal_text_llm": "3.7 5.4 10.2\n83 90 90\nHf\n0.25 0.72 0.65\nHf\n0.75 0.28 0.35\nSe\n0.25 0.09 0.19\nSe\n0.75 0.91 0.81\nSe\n0.75 0.76 0.45\nSe\n0.25 0.24 0.55\nSe\n0.75 0.47 0.81\nSe\n0.25 0.53 0.19", + "slices": "Hf Hf Se Se Se Se Se Se 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 5 o o o 0 5 o + o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o - o 1 4 o o o 2 7 o o o 3 6 o o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "Immm\nV (1a) [Ni]1234[V]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[V]1%1245[V]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@]123[V@]45[V@@]63[Ni]378[V@@]92[V@@]21[Ni]1%105[Ni]5%114[Ni]467[Ni]68%105[Ni]521[Ni]396[V@]%1145", + "composition": "Ni2V", + "cif_symmetrized": "data_VNi2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.52\n_cell_length_b 3.58\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural VNi2\n_chemical_formula_sum 'V2 Ni4'\n_cell_volume 68.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_VNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.52\n_cell_length_b 3.58\n_cell_length_c 4.38\n_cell_angle_alpha 114.08\n_cell_angle_beta 106.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNi2\n_chemical_formula_sum 'V1 Ni2'\n_cell_volume 34.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.34 1.0\n Ni Ni2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "V\nNi 1 2.5\nNi 2 2.5 1 60", + "mbid": "mb-log-kvrh-05149", + "atom_sequences": "V Ni Ni", + "atom_sequences_plusplus": "V Ni Ni 2.52 3.58 4.38 114 106 90", + "crystal_text_llm": "2.5 3.6 4.4\n114 106 89\nV\n0.00 0.00 0.00\nNi\n0.67 0.67 0.34\nNi\n0.33 0.33 0.66", + "slices": "V Ni Ni 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I4_1/amd\nCe (2a) [Si]1[Si][Si]2[Ce@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4e) [Ce][Si]1[Ce]2[Si@]34[Si]1([Ce])([Ce])[Si]1[Ce@@]23[Ce]41", + "composition": "Ce2Si4", + "cif_symmetrized": "data_CeSi2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 14.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural CeSi2\n_chemical_formula_sum 'Ce4 Si8'\n_cell_volume 237.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.0 1.0\n Si Si1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_CeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 7.64\n_cell_angle_alpha 105.53\n_cell_angle_beta 105.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSi2\n_chemical_formula_sum 'Ce2 Si4'\n_cell_volume 118.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.75 0.5 1.0\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Si Si2 1 0.67 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.33 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", + "zmatrix": "Ce\nCe 1 4.1\nSi 2 3.1 1 49\nSi 3 2.4 1 68 2 69\nSi 3 2.4 1 68 4 138\nSi 5 2.4 1 68 3 -138", + "mbid": "mb-log-kvrh-05151", + "atom_sequences": "Ce Ce Si Si Si Si", + "atom_sequences_plusplus": "Ce Ce Si Si Si Si 4.09 4.09 7.64 105 105 90", + "crystal_text_llm": "4.1 4.1 7.6\n105 105 90\nCe\n0.25 0.75 0.50\nCe\n0.00 0.00 0.00\nSi\n0.67 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.33 0.67\nSi\n0.42 0.42 0.83", + "slices": "Ce Ce Si Si Si Si 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 4 - - - 1 4 - o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - - - 1 5 - o - 1 5 o - - 1 5 o o - 1 2 - o o 1 2 o o o 2 3 o - o 2 3 o o o 2 4 o o o 3 5 o o - 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mmm\nAu (1a) [Zr]1234[Au]56[Zr]7892[Au]21[Zr]1%10%113[Zr]3%1282[Au]2891[Zr]1945[Zr]4672[Au]29[Zr]5%1181[Au]%103[Zr]%12425\nZr (2e) [Au]12[Zr@@]34[Au]5[Zr]6781[Au]1[Zr@@]95[Zr@@]53[Zr@]34[Zr@]42[Au]6[Zr@@]21[Zr]795[Zr]8342", + "composition": "AuZr2", + "cif_symmetrized": "data_Zr2Au\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zr2Au\n_chemical_formula_sum 'Zr4 Au2'\n_cell_volume 128.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.34 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 6.33\n_cell_angle_alpha 105.16\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Au\n_chemical_formula_sum 'Zr2 Au1'\n_cell_volume 64.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.66 0.66 0.32 1.0\n Zr Zr1 1 0.34 0.34 0.68 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.1\nAu 1 3.0 2 81", + "mbid": "mb-log-kvrh-05157", + "atom_sequences": "Zr Zr Au", + "atom_sequences_plusplus": "Zr Zr Au 3.31 3.31 6.33 105 105 90", + "crystal_text_llm": "3.3 3.3 6.3\n105 105 90\nZr\n0.66 0.66 0.32\nZr\n0.34 0.34 0.68\nAu\n0.00 0.00 0.00", + "slices": "Zr Zr Au 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R3m\nO (1a) [OH]\nO (1a) [OH]\nH (1a) [O].[OH]\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]", + "composition": "CrHO2", + "cif_symmetrized": "data_CrHO2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 13.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr3 H3 O6'\n_cell_volume 109.19\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.0 1.0 1.0\n H H1 3 0.0 0.0 0.49 1.0\n O O2 3 0.0 0.0 0.41 1.0\n O O3 3 0.0 0.0 0.59 1.0\n", + "cif_p1": "data_CrHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 36.93\n_cell_angle_beta 36.93\n_cell_angle_gamma 36.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr1 H1 O2'\n_cell_volume 36.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr3 1 0.0 0.0 0.0 1.0\n H H0 1 0.51 0.51 0.51 1.0\n O O1 1 0.41 0.41 0.41 1.0\n O O2 1 0.59 0.59 0.59 1.0\n", + "zmatrix": "Cr\nH 1 6.9\nO 2 1.4 1 0\nO 2 1.1 3 180 1 90", + "mbid": "mb-log-kvrh-05162", + "atom_sequences": "Cr H O O", + "atom_sequences_plusplus": "Cr H O O 4.83 4.83 4.83 36 36 36", + "crystal_text_llm": "4.8 4.8 4.8\n36 36 36\nCr\n0.00 0.00 0.00\nH\n0.51 0.51 0.51\nO\n0.41 0.41 0.41\nO\n0.59 0.59 0.59", + "slices": "Cr H O O 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nCu (1b) [S][Cu]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sb])([Cu])[Cu]", + "composition": "Cu3S4Sb", + "cif_symmetrized": "data_Cu3SbS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu3SbS4\n_chemical_formula_sum 'Cu6 Sb2 S8'\n_cell_volume 317.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n S S3 8 0.24 0.76 0.37 1.0\n", + "cif_p1": "data_Cu3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.63\n_cell_angle_alpha 114.12\n_cell_angle_beta 114.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbS4\n_chemical_formula_sum 'Cu3 Sb1 S4'\n_cell_volume 158.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.75 0.25 0.5 1.0\n Cu Cu5 1 0.25 0.75 0.5 1.0\n Cu Cu6 1 0.5 0.5 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n S S0 1 0.13 0.13 0.74 1.0\n S S1 1 0.4 0.87 0.26 1.0\n S S2 1 0.87 0.4 0.26 1.0\n S S3 1 0.6 0.6 0.74 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 2 3.8 1 60\nSb 2 3.8 1 60 3 71\nS 4 4.4 1 64 2 -74\nS 2 2.3 3 34 1 140\nS 1 2.3 3 34 6 -119\nS 1 2.3 2 34 5 -67", + "mbid": "mb-log-kvrh-05163", + "atom_sequences": "Cu Cu Cu Sb S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Sb S S S S 5.42 5.42 6.63 114 114 90", + "crystal_text_llm": "5.4 5.4 6.6\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nCu\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nS\n0.13 0.13 0.74\nS\n0.40 0.87 0.26\nS\n0.87 0.40 0.26\nS\n0.60 0.60 0.74", + "slices": "Cu Cu Cu Sb S S S S 0 5 o - o 0 7 o o o 0 4 + o o 0 6 o o o 1 6 - o o 1 4 o + o 1 7 o o o 1 5 o o o 2 4 o o - 2 5 o o o 2 6 o o o 2 7 o o - 3 7 - - - 3 6 - o o 3 5 o - o 3 4 o o - " + }, + { + "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu][Cu]21[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu]2[Cu][Cu]1[Se]2.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [O][Bi]([O])[O].[O].[Se].[Se].[Se].[Se]", + "composition": "Bi2Cu2O2Se2", + "cif_symmetrized": "data_CuBiSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CuBiSeO\n_chemical_formula_sum 'Cu2 Bi2 Se2 O2'\n_cell_volume 141.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.5 1.0\n Bi Bi1 2 0.0 0.5 0.86 1.0\n Se Se2 2 0.0 0.5 0.33 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CuBiSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBiSeO\n_chemical_formula_sum 'Cu2 Bi2 Se2 O2'\n_cell_volume 141.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Bi Bi6 1 0.75 0.75 0.86 1.0\n Bi Bi7 1 0.25 0.25 0.14 1.0\n Se Se4 1 0.25 0.25 0.67 1.0\n Se Se5 1 0.75 0.75 0.33 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nBi 1 3.8 2 69\nBi 1 3.8 2 69 3 180\nSe 1 2.5 2 56 3 65\nSe 1 2.5 2 56 4 65\nO 4 2.3 6 77 2 108\nO 4 2.3 7 73 6 -80", + "mbid": "mb-log-kvrh-05169", + "atom_sequences": "Cu Cu Bi Bi Se Se O O", + "atom_sequences_plusplus": "Cu Cu Bi Bi Se Se O O 3.95 3.95 9.07 90 90 90", + "crystal_text_llm": "3.9 3.9 9.1\n90 90 90\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nSe\n0.25 0.25 0.67\nSe\n0.75 0.75 0.33\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Cu Cu Bi Bi Se Se O O 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 4 o o o 0 4 + o o 0 5 o - o 0 5 o o o 1 5 - o o 1 5 o o o 1 4 o o o 1 4 o + o 2 6 o o + 2 6 + o + 2 7 o o + 2 7 o + + 3 7 - o o 3 7 o o o 3 6 o - o 3 6 o o o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Sb]1[Ti]2[Sb][Ti]341([Sb]2)[Sb][Ti]([Sb]3)[Sb]4\nSb (2c) [Ti][Ti][Sb]1[Ti][Ti]1.[Ti][Ti]", + "composition": "Sb2Ti2", + "cif_symmetrized": "data_TiSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiSb\n_chemical_formula_sum 'Ti2 Sb2'\n_cell_volume 88.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSb\n_chemical_formula_sum 'Ti2 Sb2'\n_cell_volume 88.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nSb 1 2.8 2 56\nSb 2 2.8 3 88 1 134", + "mbid": "mb-log-kvrh-05200", + "atom_sequences": "Ti Ti Sb Sb", + "atom_sequences_plusplus": "Ti Ti Sb Sb 4.06 4.06 6.23 90 90 120", + "crystal_text_llm": "4.1 4.1 6.2\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Ti Ti Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmmn\nNb (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Nb]37%102[Ni]941[Ni]8563\nNi (2b) [Nb]1234[Ni@]56[Nb]7892[Ni@@]21[Ni]1%104[Ni]4%11%129[Ni]972[Ni@@]28[Nb]786[Ni@@]35[Nb]3147[Ni]%10%119[Ni]%12283\nNi (4e) [Ni]1234[Ni]567[Nb@@]83[Ni]392[Ni]2%1045[Ni]451[Nb]1%117[Ni@]76[Ni]68%10[Ni]892[Nb]235[Ni@]41[Nb]%117682", + "composition": "Nb2Ni6", + "cif_symmetrized": "data_NbNi3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.26\n_cell_length_b 5.11\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural NbNi3\n_chemical_formula_sum 'Nb2 Ni6'\n_cell_volume 99.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.35 1.0\n Ni Ni1 4 0.0 0.25 0.84 1.0\n Ni Ni2 2 0.0 0.5 0.32 1.0\n", + "cif_p1": "data_NbNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.58\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNi3\n_chemical_formula_sum 'Nb2 Ni6'\n_cell_volume 99.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.35 0.75 1.0\n Nb Nb1 1 0.25 0.65 0.25 1.0\n Ni Ni2 1 0.75 0.84 1.0 1.0\n Ni Ni3 1 0.75 0.84 0.5 1.0\n Ni Ni4 1 0.25 0.16 0.0 1.0\n Ni Ni5 1 0.25 0.16 0.5 1.0\n Ni Ni6 1 0.25 0.68 0.75 1.0\n Ni Ni7 1 0.75 0.32 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 3.6\nNi 1 2.6 2 91\nNi 3 2.5 1 61 2 -36\nNi 2 2.6 1 91 4 136\nNi 5 2.5 2 61 1 36\nNi 2 2.6 3 30 4 -174\nNi 1 2.6 5 30 6 174", + "mbid": "mb-log-kvrh-05210", + "atom_sequences": "Nb Nb Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Nb Nb Ni Ni Ni Ni Ni Ni 4.26 4.58 5.11 90 90 90", + "crystal_text_llm": "4.3 4.6 5.1\n90 90 90\nNb\n0.75 0.35 0.75\nNb\n0.25 0.65 0.25\nNi\n0.75 0.84 1.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 0.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.68 0.75\nNi\n0.75 0.32 0.25", + "slices": "Nb Nb Ni Ni Ni Ni Ni Ni 0 5 o o o 0 5 + o o 0 4 o o + 0 4 + o + 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o o + 0 3 o - o 0 3 o o o 0 2 o - o 0 2 o o o 1 7 - o o 1 7 o o o 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 1 5 o o o 1 5 o + o 1 6 o o - 1 6 o o o 2 6 o o o 2 6 + o o 2 4 o + + 2 4 + + + 2 7 o o + 2 7 o + + 2 3 o o o 2 3 o o + 3 6 o o o 3 6 + o o 3 5 o + o 3 5 + + o 3 7 o o o 3 7 o + o 4 7 - o o 4 7 o o o 4 6 o - - 4 6 o o - 4 5 o o - 4 5 o o o 5 7 - o o 5 7 o o o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "P6_3/mmc\nAs (2a) [Ti]1[Ti]2[Ti]3[Ti]2[As]2[Ti]1[Ti]32\nAs (2d) [Ti]12[Ti]3[Ti@]45[Ti]1[Ti@]12[Ti@]34[As]51\nTi (4f) [As][Ti]([As])([As])([As])([As])[As]", + "composition": "As4Ti4", + "cif_symmetrized": "data_TiAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiAs\n_chemical_formula_sum 'Ti4 As4'\n_cell_volume 139.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.12 1.0\n As As1 2 0.0 0.0 0.0 1.0\n As As2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs\n_chemical_formula_sum 'Ti4 As4'\n_cell_volume 139.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.12 1.0\n Ti Ti1 1 0.67 0.33 0.62 1.0\n Ti Ti2 1 0.67 0.33 0.88 1.0\n Ti Ti3 1 0.33 0.67 0.38 1.0\n As As4 1 0.0 0.0 0.0 1.0\n As As5 1 0.0 0.0 0.5 1.0\n As As6 1 0.33 0.67 0.75 1.0\n As As7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 6.4\nTi 2 3.2 1 161\nTi 1 3.2 2 19 3 0\nAs 1 2.5 4 124 2 60\nAs 2 2.5 4 46 1 -90\nAs 2 2.7 3 53 6 60\nAs 1 2.7 4 53 6 -60", + "mbid": "mb-log-kvrh-05213", + "atom_sequences": "Ti Ti Ti Ti As As As As", + "atom_sequences_plusplus": "Ti Ti Ti Ti As As As As 3.65 3.65 12.12 90 90 120", + "crystal_text_llm": "3.6 3.6 12.1\n90 90 120\nTi\n0.33 0.67 0.12\nTi\n0.67 0.33 0.62\nTi\n0.67 0.33 0.88\nTi\n0.33 0.67 0.38\nAs\n0.00 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.75\nAs\n0.67 0.33 0.25", + "slices": "Ti Ti Ti Ti As As As As 0 7 - o o 0 7 o o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 o - o 1 6 + o o 2 4 o o + 2 4 + o + 2 4 + + + 2 6 o o o 2 6 o - o 2 6 + o o 3 7 - o o 3 7 o o o 3 7 o + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "R3m\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nGe (1a) [Te][Ge]([Te])[Te].[Te].[Te].[Te]", + "composition": "GeTe", + "cif_symmetrized": "data_GeTe\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 10.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural GeTe\n_chemical_formula_sum 'Ge3 Te3'\n_cell_volume 168.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 3 0.0 0.0 1.0 1.0\n Te Te1 3 0.0 0.0 0.53 1.0\n", + "cif_p1": "data_GeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 57.83\n_cell_angle_beta 57.83\n_cell_angle_gamma 57.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTe\n_chemical_formula_sum 'Ge1 Te1'\n_cell_volume 56.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 1.0 1.0 1.0 1.0\n Te Te1 1 0.53 0.53 0.53 1.0\n", + "zmatrix": "Ge\nTe 1 5.1", + "mbid": "mb-log-kvrh-05226", + "atom_sequences": "Ge Te", + "atom_sequences_plusplus": "Ge Te 4.38 4.38 4.38 57 57 57", + "crystal_text_llm": "4.4 4.4 4.4\n57 57 57\nGe\n1.00 1.00 1.00\nTe\n0.53 0.53 0.53", + "slices": "Ge Te 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o " + }, + { + "local_env": "P6/mmm\nDy (1a) [Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1.[Dy][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Dy@@]45[Dy]678[Ga]1[Dy]17([Ga]26)[Dy@@]3([Dy]48)[Dy]51", + "composition": "DyGa2", + "cif_symmetrized": "data_DyGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DyGa2\n_chemical_formula_sum 'Dy1 Ga2'\n_cell_volume 63.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_DyGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGa2\n_chemical_formula_sum 'Dy1 Ga2'\n_cell_volume 63.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Dy\nGa 1 3.2\nGa 2 2.4 1 68", + "mbid": "mb-log-kvrh-05231", + "atom_sequences": "Dy Ga Ga", + "atom_sequences_plusplus": "Dy Ga Ga 4.22 4.22 4.11 90 90 120", + "crystal_text_llm": "4.2 4.2 4.1\n90 90 120\nDy\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Dy Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P-62m\nO (2e) [O][O]\nNa (3f) [O]O[Na].[O].[O].[O].[O]\nNa (3g) [O]O[Na].[O][O].[O].[O]\nO (4h) [O][O]", + "composition": "Na6O6", + "cif_symmetrized": "data_Na2O2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 153.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.37 0.0 1.0\n Na Na1 3 0.0 0.7 0.5 1.0\n O O2 4 0.33 0.67 0.33 1.0\n O O3 2 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_Na2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 153.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.0 0.7 0.5 1.0\n Na Na7 1 0.3 0.3 0.5 1.0\n Na Na8 1 0.7 0.0 0.5 1.0\n Na Na9 1 0.0 0.37 0.0 1.0\n Na Na10 1 0.63 0.63 0.0 1.0\n Na Na11 1 0.37 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.33 1.0\n O O1 1 0.67 0.33 0.67 1.0\n O O2 1 0.33 0.67 0.67 1.0\n O O3 1 0.33 0.67 0.33 1.0\n O O4 1 0.0 0.0 0.83 1.0\n O O5 1 0.0 0.0 0.17 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 171\nNa 1 3.1 2 52 3 112\nNa 2 3.1 4 68 1 -104\nNa 3 3.1 2 52 5 -65\nO 2 2.3 3 35 6 -77\nO 7 1.6 2 71 3 -60\nO 2 2.3 1 35 8 6\nO 9 1.6 2 71 1 -60\nO 2 2.4 9 102 8 106\nO 2 2.4 4 50 6 -46", + "mbid": "mb-log-kvrh-05237", + "atom_sequences": "Na Na Na Na Na Na O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na O O O O O O 6.28 6.28 4.51 90 90 120", + "crystal_text_llm": "6.3 6.3 4.5\n90 90 120\nNa\n0.00 0.70 0.50\nNa\n0.30 0.30 0.50\nNa\n0.70 0.00 0.50\nNa\n0.00 0.37 0.00\nNa\n0.63 0.63 0.00\nNa\n0.37 0.00 0.00\nO\n0.67 0.33 0.33\nO\n0.67 0.33 0.67\nO\n0.33 0.67 0.67\nO\n0.33 0.67 0.33\nO\n0.00 0.00 0.83\nO\n0.00 0.00 0.17", + "slices": "Na Na Na Na Na Na O O O O O O 0 6 - o o 0 7 - o o 0 11 o + o 0 10 o + o 0 9 o o o 0 8 o o o 1 11 o o o 1 10 o o o 1 9 o o o 1 8 o o o 1 6 o o o 1 7 o o o 2 9 o - o 2 8 o - o 2 6 o o o 2 7 o o o 2 11 + o o 2 10 + o o 3 7 - o - 3 6 - o o 3 10 o o - 3 11 o o o 3 8 o o - 3 9 o o o 4 8 o o - 4 9 o o o 4 7 o o - 4 6 o o o 4 10 + + - 4 11 + + o 5 10 o o - 5 11 o o o 5 8 o - - 5 9 o - o 5 7 o o - 5 6 o o o 6 7 o o o 8 9 o o o 10 11 o o + " + }, + { + "local_env": "P6/mmm\nSm (1a) [Cd]12[Cd@]34[Sm]5672[Cd@@]21[Sm]184([Cd@]7([Cd]35)[Cd]62)[Cd@]23[Cd]4[Cd@@]58[Sm]6734[Cd@@]1([Cd]26)[Cd]57\nCd (2d) [Cd]12[Sm@]34[Sm]567[Cd]893[Sm@]32[Cd]2%10%11[Sm@]%121[Cd]145[Sm]42%12[Cd]6[Sm]83%10[Cd]79%1114", + "composition": "Cd2Sm", + "cif_symmetrized": "data_SmCd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmCd2\n_chemical_formula_sum 'Sm1 Cd2'\n_cell_volume 76.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SmCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd2\n_chemical_formula_sum 'Sm1 Cd2'\n_cell_volume 76.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.33 0.67 0.5 1.0\n Cd Cd1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nCd 1 3.4\nCd 2 2.9 1 65", + "mbid": "mb-log-kvrh-05255", + "atom_sequences": "Sm Cd Cd", + "atom_sequences_plusplus": "Sm Cd Cd 5.05 5.05 3.48 90 90 120", + "crystal_text_llm": "5.1 5.1 3.5\n90 90 119\nSm\n0.00 0.00 0.00\nCd\n0.33 0.67 0.50\nCd\n0.67 0.33 0.50", + "slices": "Sm Cd Cd 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "P4/nmm\nO (2a) [Y]1O[Y]2O[Y]O[Y](O1)O2\nZn (2b) [Zn]1[As]2[Zn][As]3[Zn]4562[As]1[Zn]4[As]6[Zn]35\nY (2c) [O][Y]([O])([O])[O]\nAs (2c) [Zn]1[Zn]2[Zn]3[Zn]1[As]23.[Y]1[Y][Y][Y]1", + "composition": "As2O2Y2Zn2", + "cif_symmetrized": "data_YZnAsO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YZnAsO\n_chemical_formula_sum 'Y2 Zn2 As2 O2'\n_cell_volume 141.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.88 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YZnAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZnAsO\n_chemical_formula_sum 'Y2 Zn2 As2 O2'\n_cell_volume 141.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.75 0.75 0.88 1.0\n Y Y4 1 0.25 0.25 0.12 1.0\n Zn Zn3 1 0.75 0.25 0.5 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n As As2 1 0.75 0.75 0.32 1.0\n As As5 1 0.25 0.25 0.68 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O6 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Y\nY 1 7.3\nZn 2 3.9 1 21\nZn 3 2.8 1 69 2 0\nAs 3 2.6 4 57 2 63\nAs 4 2.6 3 57 1 -63\nO 2 2.3 5 74 3 -107\nO 2 2.3 7 77 5 77", + "mbid": "mb-log-kvrh-05296", + "atom_sequences": "Y Y Zn Zn As As O O", + "atom_sequences_plusplus": "Y Y Zn Zn As As O O 3.97 3.97 8.96 90 90 90", + "crystal_text_llm": "4.0 4.0 9.0\n90 90 90\nY\n0.75 0.75 0.88\nY\n0.25 0.25 0.12\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nAs\n0.75 0.75 0.32\nAs\n0.25 0.25 0.68\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Y Y Zn Zn As As O O 0 7 o o + 0 7 + o + 0 6 o o + 0 6 o + + 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Cmmm\nNi (1c) [Sn]12[Sn@]34[Sn]5[Sn@@]61[Ni]1784[Sn@@]42[Sn@@]31[Sn@@]58[Sn@@]674\nSn (2i) [Sn]1[Lu@]23[Sn][Lu@@]41[Sn]1[Ni@]5([Sn]3)[Sn@@]31[Sn]4[Ni@]3([Sn]2)[Sn]5\nLu (2i) [Sn]1[Sn]2[Sn][Sn]1[Lu]1342[Sn]2[Sn@]56[Sn]4[Lu@@]46[Sn]3[Sn@]34[Sn]1[Lu@]253\nSn (2j) [Lu]12[Sn@@]34[Sn@@]51[Sn@@]16[Sn@@]73[Lu@@]34[Sn@]48[Lu@@]92[Lu]251[Sn@@]19[Lu@]34[Lu@]67[Sn@@]821\nSn (2j) [Sn]1[Lu@]23[Sn][Lu@]41[Sn][Ni@]1([Sn]2)[Sn@]25[Sn]3[Ni@@]5([Sn]42)[Sn]1", + "composition": "Lu2NiSn6", + "cif_symmetrized": "data_Lu2NiSn6\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.37\n_cell_length_b 22.27\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Lu2NiSn6\n_chemical_formula_sum 'Lu4 Ni2 Sn12'\n_cell_volume 429.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.18 0.0 1.0\n Ni Ni1 2 0.0 0.5 0.5 1.0\n Sn Sn2 4 0.0 0.07 0.5 1.0\n Sn Sn3 4 0.0 0.3 0.5 1.0\n Sn Sn4 4 0.0 0.43 0.0 1.0\n", + "cif_p1": "data_Lu2NiSn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.42\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2NiSn6\n_chemical_formula_sum 'Lu2 Ni1 Sn6'\n_cell_volume 214.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.18 0.0 0.36 1.0\n Lu Lu1 1 0.82 0.0 0.64 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Sn Sn3 1 0.43 0.0 0.86 1.0\n Sn Sn4 1 0.57 0.0 0.14 1.0\n Sn Sn5 1 0.07 0.5 0.14 1.0\n Sn Sn6 1 0.93 0.5 0.86 1.0\n Sn Sn7 1 0.7 0.5 0.41 1.0\n Sn Sn8 1 0.3 0.5 0.59 1.0\n", + "zmatrix": "Lu\nLu 1 3.8\nNi 1 5.1 2 114\nSn 2 3.3 1 103 3 151\nSn 3 2.7 1 36 2 74\nSn 3 2.7 5 70 1 -11\nSn 4 3.1 2 62 1 -126\nSn 1 3.2 2 58 6 2\nSn 8 3.0 2 58 1 75", + "mbid": "mb-log-kvrh-05298", + "atom_sequences": "Lu Lu Ni Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Lu Lu Ni Sn Sn Sn Sn Sn Sn 4.37 4.42 11.35 90 101 90", + "crystal_text_llm": "4.4 4.4 11.3\n90 101 90\nLu\n0.18 0.00 0.36\nLu\n0.82 0.00 0.64\nNi\n0.50 0.50 0.00\nSn\n0.43 0.00 0.86\nSn\n0.57 0.00 0.14\nSn\n0.07 0.50 0.14\nSn\n0.93 0.50 0.86\nSn\n0.70 0.50 0.41\nSn\n0.30 0.50 0.59", + "slices": "Lu Lu Ni Sn Sn Sn Sn Sn Sn 0 5 o - o 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 4 - o o 0 4 o o o 0 8 o - o 0 8 o o o 1 8 o - o 1 8 o o o 1 8 + - o 1 8 + o o 1 7 o - o 1 7 o o o 1 3 o o o 1 3 + o o 1 6 o - o 1 6 o o o 2 3 o o - 2 3 o + - 2 6 - o - 2 6 o o - 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 6 - - o 3 6 - o o 3 6 o - o 3 6 o o o 3 4 o o + 3 8 o o o 3 8 o - o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 4 7 o o o 4 7 o - o 5 6 - o - 5 7 o o o 5 7 - o o 6 8 + o o 6 8 o o o 7 8 o o o 7 8 + o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nZn (2f) [O][Zn]([O])([O])([O])([O])[O]\nO (4g) [Zn]O[W].[O][W]\nO (4g) [Zn]O[W].[Zn]", + "composition": "O8W2Zn2", + "cif_symmetrized": "data_ZnWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.74\n_cell_length_b 5.81\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 138.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.5 0.33 0.75 1.0\n W W1 2 0.0 0.17 0.25 1.0\n O O2 4 0.22 0.11 0.93 1.0\n O O3 4 0.26 0.37 0.4 1.0\n", + "cif_p1": "data_ZnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 138.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.25 0.67 1.0\n Zn Zn9 1 0.5 0.75 0.33 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 0.0 0.75 0.83 1.0\n O O0 1 0.78 0.93 0.11 1.0\n O O1 1 0.22 0.57 0.11 1.0\n O O2 1 0.22 0.07 0.89 1.0\n O O3 1 0.78 0.43 0.89 1.0\n O O4 1 0.74 0.4 0.37 1.0\n O O5 1 0.26 0.1 0.37 1.0\n O O6 1 0.26 0.6 0.63 1.0\n O O7 1 0.74 0.9 0.63 1.0\n", + "zmatrix": "Zn\nZn 1 3.2\nW 2 3.6 1 66\nW 1 3.5 2 67 3 -87\nO 2 2.1 1 138 3 -119\nO 3 2.0 2 28 5 -34\nO 1 2.1 4 75 3 -97\nO 1 2.1 7 104 2 108\nO 2 2.1 1 43 8 87\nO 3 1.8 1 25 9 97\nO 4 1.8 1 28 2 11\nO 2 2.2 11 78 8 -43", + "mbid": "mb-log-kvrh-05333", + "atom_sequences": "Zn Zn W W O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn W W O O O O O O O O 4.74 5.04 5.81 90 90 88", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 88\nZn\n0.50 0.25 0.67\nZn\n0.50 0.75 0.33\nW\n0.00 0.25 0.17\nW\n0.00 0.75 0.83\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89\nO\n0.74 0.40 0.37\nO\n0.26 0.10 0.37\nO\n0.26 0.60 0.63\nO\n0.74 0.90 0.63", + "slices": "Zn Zn W W O O O O O O O O 0 9 o o o 0 6 o o o 0 10 o o o 0 11 o - o 0 8 o o o 0 7 o o o 1 5 o o o 1 10 o o o 1 9 o + o 1 8 o o o 1 4 o o o 1 11 o o o 2 4 - - o 2 7 - o - 2 8 - o o 2 6 o o - 2 9 o o o 2 5 o o o 3 7 - o o 3 11 - o o 3 4 - o + 3 10 o o o 3 5 o o + 3 6 o + o " + }, + { + "local_env": "P2_1/c\nTc (4e) [O][Tc]([O])([O])([O])([O])[O]\nO (4e) [O][Tc]O[Tc].O=[Tc]\nO (4e) [Tc][Tc]O[Tc]([O])[O]", + "composition": "O8Tc4", + "cif_symmetrized": "data_TcO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.53\n_cell_length_b 4.81\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural TcO2\n_chemical_formula_sum 'Tc4 O8'\n_cell_volume 131.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 4 0.27 0.0 0.28 1.0\n O O1 4 0.11 0.19 0.91 1.0\n O O2 4 0.39 0.71 0.12 1.0\n", + "cif_p1": "data_TcO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 5.53\n_cell_length_c 5.59\n_cell_angle_alpha 118.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcO2\n_chemical_formula_sum 'Tc4 O8'\n_cell_volume 131.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5 0.27 0.78 1.0\n Tc Tc1 1 0.0 0.73 0.72 1.0\n Tc Tc2 1 0.5 0.73 0.22 1.0\n Tc Tc3 1 1.0 0.27 0.28 1.0\n O O4 1 0.21 0.39 0.62 1.0\n O O5 1 0.19 0.89 0.09 1.0\n O O6 1 0.81 0.11 0.91 1.0\n O O7 1 0.69 0.11 0.41 1.0\n O O8 1 0.31 0.89 0.59 1.0\n O O9 1 0.29 0.39 0.12 1.0\n O O10 1 0.71 0.61 0.88 1.0\n O O11 1 0.79 0.61 0.38 1.0\n", + "zmatrix": "Tc\nTc 1 3.7\nTc 2 3.7 1 84\nTc 1 3.7 3 48 2 -180\nO 1 2.0 2 21 3 -74\nO 3 2.0 2 88 5 143\nO 1 2.0 5 175 4 -63\nO 1 2.0 4 25 5 83\nO 3 2.0 2 25 6 93\nO 3 2.0 9 87 5 27\nO 1 2.0 5 89 8 87\nO 3 2.0 4 21 9 49", + "mbid": "mb-log-kvrh-05336", + "atom_sequences": "Tc Tc Tc Tc O O O O O O O O", + "atom_sequences_plusplus": "Tc Tc Tc Tc O O O O O O O O 4.81 5.53 5.59 118 90 90", + "crystal_text_llm": "4.8 5.5 5.6\n118 90 90\nTc\n0.50 0.27 0.78\nTc\n0.00 0.73 0.72\nTc\n0.50 0.73 0.22\nTc\n1.00 0.27 0.28\nO\n0.21 0.39 0.62\nO\n0.19 0.89 0.09\nO\n0.81 0.11 0.91\nO\n0.69 0.11 0.41\nO\n0.31 0.89 0.59\nO\n0.29 0.39 0.12\nO\n0.71 0.61 0.88\nO\n0.79 0.61 0.38", + "slices": "Tc Tc Tc Tc O O O O O O O O 0 8 o - o 0 4 o o o 0 9 o o + 0 7 o o o 0 6 o o o 0 10 o o o 1 11 - o o 1 10 - o o 1 6 - + o 1 4 o o o 1 8 o o o 1 5 o o + 2 9 o o o 2 5 o o o 2 8 o o o 2 10 o o - 2 11 o o o 2 7 o + o 3 6 o o - 3 7 o o o 3 11 o o o 3 5 + - o 3 9 + o o 3 4 + o o " + }, + { + "local_env": "Pnma\nPd (4c) [Pd]12[Pd@]34[Pd@]56[Sn@]73[Pd@]32[Sn@@]28[Pd@@]91[Sn@]14[Pd]4%106[Sn]9[Pd@@]68[Pd]3[Sn@@]54[Pd]721%106\nPd (4c) [Pd]12[Pd]3456[Sn@@]71[Pd]183[Sn@]34[Pd@]45[Sn@@]52[Pd]2964[Sn@]46[Pd@@]71[Pd]1796[Pd@@]54[Sn@]27[Pd@@]831\nSn (4c) [Pd]12[Pd]3[Pd]456[Pd@@]72[Pd]289[Pd@@]%101[Pd]1%113[Pd@@]2%10[Pd]6%11([Pd@]478)[Sn@]591", + "composition": "Pd8Sn4", + "cif_symmetrized": "data_SnPd2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.73\n_cell_length_b 4.33\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SnPd2\n_chemical_formula_sum 'Sn4 Pd8'\n_cell_volume 208.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.2 0.25 0.11 1.0\n Pd Pd1 4 0.05 0.25 0.78 1.0\n Pd Pd2 4 0.17 0.25 0.43 1.0\n", + "cif_p1": "data_SnPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 5.73\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPd2\n_chemical_formula_sum 'Sn4 Pd8'\n_cell_volume 208.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.8 0.11 1.0\n Sn Sn1 1 0.75 0.3 0.39 1.0\n Sn Sn2 1 0.25 0.2 0.89 1.0\n Sn Sn3 1 0.25 0.7 0.61 1.0\n Pd Pd4 1 0.75 0.45 0.72 1.0\n Pd Pd5 1 0.75 0.95 0.78 1.0\n Pd Pd6 1 0.25 0.55 0.28 1.0\n Pd Pd7 1 0.25 0.05 0.22 1.0\n Pd Pd8 1 0.75 0.33 0.07 1.0\n Pd Pd9 1 0.75 0.83 0.43 1.0\n Pd Pd10 1 0.25 0.67 0.93 1.0\n Pd Pd11 1 0.25 0.17 0.57 1.0\n", + "zmatrix": "Sn\nSn 1 3.7\nSn 2 4.8 1 131\nSn 2 3.6 3 51 1 0\nPd 4 2.7 2 51 3 49\nPd 5 2.9 4 64 3 -120\nPd 2 2.7 4 51 1 -49\nPd 7 2.9 2 64 1 120\nPd 1 2.7 2 47 8 -46\nPd 4 2.7 1 29 7 156\nPd 3 2.7 4 47 6 46\nPd 2 2.7 3 29 5 -156", + "mbid": "mb-log-kvrh-05345", + "atom_sequences": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd 4.33 5.73 8.39 90 90 90", + "crystal_text_llm": "4.3 5.7 8.4\n90 90 90\nSn\n0.75 0.80 0.11\nSn\n0.75 0.30 0.39\nSn\n0.25 0.20 0.89\nSn\n0.25 0.70 0.61\nPd\n0.75 0.45 0.72\nPd\n0.75 0.95 0.78\nPd\n0.25 0.55 0.28\nPd\n0.25 0.05 0.22\nPd\n0.75 0.33 0.07\nPd\n0.75 0.83 0.43\nPd\n0.25 0.67 0.93\nPd\n0.25 0.17 0.57", + "slices": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd 0 10 o o - 0 10 + o - 0 6 o o o 0 6 + o o 0 7 o + o 0 7 + + o 0 8 o o o 0 8 o + o 0 5 o o - 0 9 o o o 1 7 o o o 1 7 + o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 9 o - o 1 9 o o o 1 8 o o o 1 4 o o o 2 5 - - o 2 5 o - o 2 4 - o o 2 4 o o o 2 8 - o + 2 8 o o + 2 11 o o o 2 7 o o + 2 10 o - o 2 10 o o o 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 5 - o o 3 5 o o o 3 11 o o o 3 11 o + o 3 6 o o o 3 10 o o o 4 11 o o o 4 11 + o o 4 10 o o o 4 10 + o o 4 8 o o + 4 5 o - o 4 5 o o o 4 9 o o o 5 10 o o o 5 10 + o o 5 11 o + o 5 11 + + o 5 9 o o o 5 8 o + + 6 8 - o o 6 8 o o o 6 9 - o o 6 9 o o o 6 7 o o o 6 7 o + o 6 11 o o o 6 10 o o - 7 9 - - o 7 9 o - o 7 8 - o o 7 8 o o o 7 10 o - - 7 11 o o o 8 10 o o - 8 10 + o - 9 11 o + o 9 11 + + o " + }, + { + "local_env": "Pa-3\nRh (4a) [Te][Rh]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Rh][Te][Rh].[Rh].[Te]", + "composition": "Rh4Te8", + "cif_symmetrized": "data_Te2Rh\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Rh\n_chemical_formula_sum 'Te8 Rh4'\n_cell_volume 279.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Rh Rh1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Rh\n_chemical_formula_sum 'Te8 Rh4'\n_cell_volume 279.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.13 0.87 0.37 1.0\n Te Te1 1 0.87 0.37 0.13 1.0\n Te Te2 1 0.37 0.13 0.87 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.87 0.13 0.63 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.63 0.87 0.13 1.0\n Te Te7 1 0.37 0.37 0.37 1.0\n Rh Rh8 1 0.5 0.5 0.0 1.0\n Rh Rh9 1 0.5 0.0 0.5 1.0\n Rh Rh10 1 0.0 0.5 0.5 1.0\n Rh Rh11 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 6.0\nTe 2 6.0 1 60\nTe 2 4.0 3 41 1 49\nTe 2 3.6 3 34 4 101\nTe 1 3.6 3 34 4 -101\nTe 4 3.6 2 56 1 -41\nTe 4 3.0 1 60 2 -49\nRh 2 2.7 8 48 7 -53\nRh 3 2.7 8 48 5 -53\nRh 1 2.7 8 48 6 -53\nRh 8 4.2 9 82 10 -76", + "mbid": "mb-log-kvrh-05350", + "atom_sequences": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh 6.54 6.54 6.54 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.37 0.13 0.87\nTe\n0.63 0.63 0.63\nTe\n0.87 0.13 0.63\nTe\n0.13 0.63 0.87\nTe\n0.63 0.87 0.13\nTe\n0.37 0.37 0.37\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh 0 10 o o o 0 11 o + o 0 4 - + o 0 9 o + o 1 8 o o o 1 11 + o o 1 5 + o - 1 10 + o o 2 11 o o + 2 9 o o o 2 6 o - + 2 8 o o + 3 7 o o o 3 8 o o + 3 9 o + o 3 10 + o o 4 9 o o o 4 11 + o + 4 10 + o o 5 10 o o o 5 11 o + + 5 8 o o + 6 8 o o o 6 9 o + o 6 11 + + o 7 10 o o o 7 9 o o o 7 8 o o o " + }, + { + "local_env": "Pnma\nO (4c) [N]=O\nN (4c) [O]N(=O)=O\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [N]=O", + "composition": "K4N4O12", + "cif_symmetrized": "data_KNO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.6\n_cell_length_b 5.5\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KNO3\n_chemical_formula_sum 'K4 N4 O12'\n_cell_volume 337.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.25 0.75 0.08 1.0\n N N1 4 0.09 0.75 0.75 1.0\n O O2 8 0.09 0.55 0.81 1.0\n O O3 4 0.09 0.75 0.61 1.0\n", + "cif_p1": "data_KNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 6.6\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNO3\n_chemical_formula_sum 'K4 N4 O12'\n_cell_volume 337.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.25 0.75 0.08 1.0\n K K17 1 0.75 0.25 0.92 1.0\n K K18 1 0.25 0.25 0.42 1.0\n K K19 1 0.75 0.75 0.58 1.0\n N N0 1 0.25 0.91 0.75 1.0\n N N1 1 0.75 0.09 0.25 1.0\n N N2 1 0.25 0.41 0.75 1.0\n N N3 1 0.75 0.59 0.25 1.0\n O O4 1 0.45 0.41 0.69 1.0\n O O5 1 0.95 0.59 0.31 1.0\n O O6 1 0.05 0.91 0.81 1.0\n O O7 1 0.55 0.09 0.19 1.0\n O O8 1 0.75 0.59 0.11 1.0\n O O9 1 0.25 0.41 0.89 1.0\n O O10 1 0.75 0.09 0.39 1.0\n O O11 1 0.25 0.91 0.61 1.0\n O O12 1 0.55 0.59 0.31 1.0\n O O13 1 0.05 0.41 0.69 1.0\n O O14 1 0.95 0.09 0.19 1.0\n O O15 1 0.45 0.91 0.81 1.0\n", + "zmatrix": "K\nK 1 8.9\nK 1 4.5 2 29\nK 3 4.5 2 53 1 0\nN 4 3.3 3 84 2 -88\nN 3 3.3 4 84 1 88\nN 5 3.3 3 37 2 -36\nN 6 3.3 4 37 1 36\nO 7 1.3 4 35 2 -55\nO 8 1.3 4 62 6 -80\nO 5 1.3 7 89 9 180\nO 6 1.3 3 61 8 -100\nO 8 1.3 10 120 1 92\nO 7 1.3 9 120 2 21\nO 6 1.3 12 120 3 21\nO 5 1.3 11 120 4 92\nO 8 1.3 13 120 10 179\nO 7 1.3 14 120 9 179\nO 6 1.3 15 120 12 179\nO 5 1.3 16 120 11 179", + "mbid": "mb-log-kvrh-05356", + "atom_sequences": "K K K K N N N N O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K N N N N O O O O O O O O O O O O 5.5 6.6 9.3 90 90 90", + "crystal_text_llm": "5.5 6.6 9.3\n90 90 90\nK\n0.25 0.75 0.08\nK\n0.75 0.25 0.92\nK\n0.25 0.25 0.42\nK\n0.75 0.75 0.58\nN\n0.25 0.91 0.75\nN\n0.75 0.09 0.25\nN\n0.25 0.41 0.75\nN\n0.75 0.59 0.25\nO\n0.45 0.41 0.69\nO\n0.95 0.59 0.31\nO\n0.05 0.91 0.81\nO\n0.55 0.09 0.19\nO\n0.75 0.59 0.11\nO\n0.25 0.41 0.89\nO\n0.75 0.09 0.39\nO\n0.25 0.91 0.61\nO\n0.55 0.59 0.31\nO\n0.05 0.41 0.69\nO\n0.95 0.09 0.19\nO\n0.45 0.91 0.81", + "slices": "K K K K N N N N O O O O O O O O O O O O 0 12 - o o 0 12 o o o 0 9 - o o 0 7 - o o 0 7 o o o 0 10 o o - 0 18 - + o 0 13 o o - 0 16 o o o 0 19 o o - 0 4 o o - 0 11 o + o 1 19 o - o 1 11 o o + 1 13 o o o 1 13 + o o 1 8 o o o 1 6 o o o 1 6 + o o 1 10 + - o 1 18 o o + 1 5 o o + 1 17 + o o 1 12 o o + 2 18 - o o 2 14 - o o 2 14 o o o 2 5 - o o 2 5 o o o 2 9 - o o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o o o 2 8 o o o 2 6 o o o 3 16 o o o 3 8 o o o 3 19 o o o 3 15 o o o 3 15 + o o 3 4 o o o 3 4 + o o 3 9 o o o 3 7 o o o 3 17 + o o 3 14 o + o 3 10 + o o 4 10 o o o 4 15 o o o 4 19 o o o 5 11 o o o 5 18 o o o 5 14 o o o 6 17 o o o 6 8 o o o 6 13 o o o 7 16 o o o 7 12 o o o 7 9 o o o " + }, + { + "local_env": "I-42d\nZn (2a) [P][Zn]([P])([P])[P]\nSi (2b) [P][Si]([P])([P])[P]\nP (4d) [Si][P]([Zn])([Zn])[Si]", + "composition": "P4Si2Zn2", + "cif_symmetrized": "data_ZnSiP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 10.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural ZnSiP2\n_chemical_formula_sum 'Zn4 Si4 P8'\n_cell_volume 309.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n P P2 8 0.23 0.75 0.62 1.0\n", + "cif_p1": "data_ZnSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.52\n_cell_angle_alpha 114.59\n_cell_angle_beta 114.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiP2\n_chemical_formula_sum 'Zn2 Si2 P4'\n_cell_volume 154.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.0 0.0 0.0 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.5 0.5 0.0 1.0\n Si Si1 1 0.75 0.25 0.5 1.0\n P P2 1 0.39 0.38 0.25 1.0\n P P3 1 0.86 0.88 0.25 1.0\n P P4 1 0.12 0.61 0.75 1.0\n P P5 1 0.62 0.14 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 3.8\nSi 2 3.8 1 61\nSi 1 3.8 3 60 2 -72\nP 4 2.3 3 34 1 -35\nP 3 2.3 5 109 2 62\nP 2 2.4 5 108 1 60\nP 4 2.3 7 56 5 -150", + "mbid": "mb-log-kvrh-05366", + "atom_sequences": "Zn Zn Si Si P P P P", + "atom_sequences_plusplus": "Zn Zn Si Si P P P P 5.42 5.42 6.52 114 114 90", + "crystal_text_llm": "5.4 5.4 6.5\n114 114 89\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nP\n0.39 0.38 0.25\nP\n0.86 0.88 0.25\nP\n0.12 0.61 0.75\nP\n0.62 0.14 0.75", + "slices": "Zn Zn Si Si P P P P 0 5 - - o 0 7 - o - 0 6 o - - 0 4 o o o 1 6 o o o 1 5 - o o 1 4 o o o 1 7 o + o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 7 o o o 3 4 o o o 3 5 o - o 3 6 + o o " + }, + { + "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@]31[V@@]17B6B4B5[V@@]231\nB (2c) [V]1234[B@]56[V]782[B@]21[V]19%103[V]345([B@@]621)[V@@]17[V@@]89[V@@]%1031", + "composition": "B2V2", + "cif_symmetrized": "data_VB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.05\n_cell_length_b 8.03\n_cell_length_c 2.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VB\n_chemical_formula_sum 'V4 B4'\n_cell_volume 72.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.15 0.75 1.0\n B B1 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_VB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.05\n_cell_length_c 4.3\n_cell_angle_alpha 110.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VB\n_chemical_formula_sum 'V2 B2'\n_cell_volume 36.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.25 0.85 0.7 1.0\n V V3 1 0.75 0.15 0.3 1.0\n B B0 1 0.25 0.56 0.13 1.0\n B B1 1 0.75 0.44 0.87 1.0\n", + "zmatrix": "V\nV 1 2.7\nB 2 2.2 1 55\nB 1 2.2 2 55 3 180", + "mbid": "mb-log-kvrh-05367", + "atom_sequences": "V V B B", + "atom_sequences_plusplus": "V V B B 2.97 3.05 4.3 110 90 90", + "crystal_text_llm": "3.0 3.1 4.3\n110 90 90\nV\n0.25 0.85 0.70\nV\n0.75 0.15 0.30\nB\n0.25 0.56 0.13\nB\n0.75 0.44 0.87", + "slices": "V V B B 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P2_1\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nP (2a) [O]P(=O)([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O]", + "composition": "Bi2O8P2", + "cif_symmetrized": "data_BiPO4\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.78\n_cell_length_b 7.28\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural BiPO4\n_chemical_formula_sum 'Bi2 P2 O8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.13 0.75 0.14 1.0\n P P1 2 0.34 0.25 0.33 1.0\n O O2 4 0.19 0.09 0.17 1.0\n O O3 2 0.3 0.25 0.65 1.0\n O O4 2 0.34 0.75 0.69 1.0\n", + "cif_p1": "data_BiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.81\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPO4\n_chemical_formula_sum 'Bi2 P2 O8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.87 0.86 0.5 1.0\n Bi Bi1 1 0.13 0.14 1.0 1.0\n P P2 1 0.34 0.33 0.5 1.0\n P P3 1 0.66 0.67 0.0 1.0\n O O4 1 0.19 0.17 0.33 1.0\n O O5 1 0.7 0.35 1.0 1.0\n O O6 1 0.81 0.83 0.83 1.0\n O O7 1 0.81 0.82 0.17 1.0\n O O8 1 0.19 0.18 0.67 1.0\n O O9 1 0.3 0.65 0.5 1.0\n O O10 1 0.66 0.31 0.5 1.0\n O O11 1 0.34 0.69 1.0 1.0\n", + "zmatrix": "Bi\nBi 1 6.0\nP 1 3.4 2 37\nP 1 3.9 3 70 2 -178\nO 3 1.6 4 70 1 -178\nO 2 2.8 3 72 1 -28\nO 1 2.5 6 29 3 136\nO 4 1.6 1 19 3 175\nO 3 1.6 5 101 2 1\nO 3 1.5 5 112 9 -120\nO 3 1.5 10 107 5 123\nO 6 2.5 7 61 2 -32", + "mbid": "mb-log-kvrh-05385", + "atom_sequences": "Bi Bi P P O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi P P O O O O O O O O 4.78 4.81 7.28 90 90 94", + "crystal_text_llm": "4.8 4.8 7.3\n90 90 94\nBi\n0.87 0.86 0.50\nBi\n0.13 0.14 1.00\nP\n0.34 0.33 0.50\nP\n0.66 0.67 0.00\nO\n0.19 0.17 0.33\nO\n0.70 0.35 1.00\nO\n0.81 0.83 0.83\nO\n0.81 0.82 0.17\nO\n0.19 0.18 0.67\nO\n0.30 0.65 0.50\nO\n0.66 0.31 0.50\nO\n0.34 0.69 1.00", + "slices": "Bi Bi P P O O O O O O O O 0 7 o o o 0 10 o o o 0 10 o + o 0 9 o o o 0 9 + o o 0 6 o o o 0 4 + + o 0 8 + + o 1 6 - - o 1 7 - - + 1 5 - o o 1 5 o o o 1 11 o - o 1 11 o o o 1 8 o o o 1 4 o o + 2 4 o o o 2 8 o o o 2 9 o o o 2 10 o o o 3 11 o o - 3 5 o o - 3 6 o o - 3 7 o o o " + }, + { + "local_env": "I-42m\nHg (1a) [Se][Hg]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Sn].[Hg]", + "composition": "Cu2HgSe4Sn", + "cif_symmetrized": "data_Cu2SnHgSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 11.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu2SnHgSe4\n_chemical_formula_sum 'Cu4 Sn2 Hg2 Se8'\n_cell_volume 408.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Sn Sn1 2 0.0 0.0 0.5 1.0\n Hg Hg2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.24 0.24 0.36 1.0\n", + "cif_p1": "data_Cu2SnHgSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 7.16\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnHgSe4\n_chemical_formula_sum 'Cu2 Sn1 Hg1 Se4'\n_cell_volume 204.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Hg Hg7 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.4 0.4 0.29 1.0\n Se Se3 1 0.89 0.89 0.29 1.0\n Se Se4 1 0.11 0.6 0.71 1.0\n Se Se5 1 0.6 0.11 0.71 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nSn 2 4.2 1 60\nHg 2 4.2 1 60 3 -72\nSe 2 2.4 1 31 3 -33\nSe 3 2.6 5 102 2 -66\nSe 1 2.4 5 105 4 61\nSe 2 2.4 5 105 7 28", + "mbid": "mb-log-kvrh-05386", + "atom_sequences": "Cu Cu Sn Hg Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Sn Hg Se Se Se Se 5.93 5.93 7.16 114 114 90", + "crystal_text_llm": "5.9 5.9 7.2\n114 114 90\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSn\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00\nSe\n0.40 0.40 0.29\nSe\n0.89 0.89 0.29\nSe\n0.11 0.60 0.71\nSe\n0.60 0.11 0.71", + "slices": "Cu Cu Sn Hg Se Se Se Se 0 6 o o o 0 5 - o o 0 4 o o o 0 7 o + o 1 7 o o o 1 4 o o o 1 5 o - o 1 6 + o o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 5 - - o 3 7 - o - 3 6 o - - 3 4 o o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]([As]1[Co@]23[Co@]41[As][Co@]14[Co@]3([As]2)[As]1)[As]1[Co@]23[Co@]41[As][Co@@]14[Co@]3([As]2)[As]1\nCo (2d) [Co]1[As]2[Co]3[Co]4562[As]1[Co]4[As]6[Co][As]35\nAs (2e) [Co]1[Co]2[Co]3[Co]1[As]23", + "composition": "As2Co2Sr", + "cif_symmetrized": "data_Sr(CoAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 11.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(CoAs)2\n_chemical_formula_sum 'Sr2 Co4 As4'\n_cell_volume 185.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Sr(CoAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 6.49\n_cell_angle_alpha 107.87\n_cell_angle_beta 107.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CoAs)2\n_chemical_formula_sum 'Sr1 Co2 As2'\n_cell_volume 92.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.71 1.0\n As As4 1 0.65 0.65 0.29 1.0\n", + "zmatrix": "Sr\nCo 1 3.5\nCo 2 2.8 1 67\nAs 3 2.3 2 53 1 -105\nAs 2 2.3 3 53 1 -75", + "mbid": "mb-log-kvrh-05391", + "atom_sequences": "Sr Co Co As As", + "atom_sequences_plusplus": "Sr Co Co As As 3.98 3.98 6.49 107 107 90", + "crystal_text_llm": "4.0 4.0 6.5\n107 107 90\nSr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nAs\n0.35 0.35 0.71\nAs\n0.65 0.65 0.29", + "slices": "Sr Co Co As As 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Sc]1234[Sc]567[Ru]89%102[Sc]2%111[Ru]1%12%133[Ru]3%1445[Sc]456[Ru]6%1578[Ru]789%11[Sc]921[Ru]%13%144([Ru]%10%12367)[Sc]5%1589\nSc (4f) [Sc]12345[Ru]6789[Ru]%10%11%121[Ru]1%13%142[Ru]2%15%163[Ru]3%17%184[Ru]456([Sc]7%10123)[Ru]128[Sc]359%11[Ru]6%12%13[Sc]78%14%15[Ru]9%16%17[Sc]%10%1841[Ru]123[Ru]567[Ru]89%101\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Sc]367[Ru]7%10%155[Ru]5%16%174[Sc]8%11([Sc]9375)[Sc]%12%13%16[Sc]%14%15%17[Sc]216%10", + "composition": "Ru8Sc4", + "cif_symmetrized": "data_ScRu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScRu2\n_chemical_formula_sum 'Sc4 Ru8'\n_cell_volume 198.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.43 1.0\n Ru Ru1 6 0.17 0.34 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu2\n_chemical_formula_sum 'Sc4 Ru8'\n_cell_volume 198.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.43 1.0\n Sc Sc1 1 0.67 0.33 0.57 1.0\n Sc Sc2 1 0.67 0.33 0.93 1.0\n Sc Sc3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.1 1 111\nSc 1 3.1 2 111 3 180\nRu 2 3.0 3 59 1 -29\nRu 5 2.5 1 66 2 140\nRu 4 3.0 1 59 2 29\nRu 7 2.5 1 66 4 74\nRu 5 2.5 6 60 3 -35\nRu 7 2.6 4 64 8 -146\nRu 8 2.5 7 60 2 75\nRu 5 2.6 7 30 1 128", + "mbid": "mb-log-kvrh-05392", + "atom_sequences": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru 5.16 5.16 8.63 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nSc\n0.33 0.67 0.43\nSc\n0.67 0.33 0.57\nSc\n0.67 0.33 0.93\nSc\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 4 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 4 o o - 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 9 + + o 7 11 + + o 7 10 o + o 7 10 o o o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "C2\nNa (1a) [Na][S].[S].[S].[S]\nSn (1a) [S][Sn]([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S]\nCd (1b) [S][Cd]([S])([S])[S]\nS (2c) [Na]S([Sn])([Cd])[Na]\nS (2c) [Na]S([Sn])([Cd])[Na]", + "composition": "CdNa2S4Sn", + "cif_symmetrized": "data_Na2CdSnS4\n_symmetry_space_group_name_H-M C2\n_cell_length_a 9.0\n_cell_length_b 10.5\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 133.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Na2CdSnS4\n_chemical_formula_sum 'Na4 Cd2 Sn2 S8'\n_cell_volume 441.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.22 0.0 1.0\n Na Na1 2 0.0 0.48 0.5 1.0\n Cd Cd2 2 0.0 0.99 0.5 1.0\n Sn Sn3 2 0.0 0.74 0.0 1.0\n S S4 4 0.21 0.86 0.97 1.0\n S S5 4 0.23 0.62 0.44 1.0\n", + "cif_p1": "data_Na2CdSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 6.47\n_cell_length_c 7.02\n_cell_angle_alpha 118.49\n_cell_angle_beta 118.66\n_cell_angle_gamma 87.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CdSnS4\n_chemical_formula_sum 'Na2 Cd1 Sn1 S4'\n_cell_volume 220.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.52 0.02 0.05 1.0\n Na Na1 1 0.78 0.78 0.56 1.0\n Cd Cd2 1 0.01 0.51 0.02 1.0\n Sn Sn3 1 0.26 0.26 0.52 1.0\n S S4 1 0.92 0.38 0.27 1.0\n S S5 1 0.61 0.59 0.77 1.0\n S S6 1 0.15 0.17 0.77 1.0\n S S7 1 0.35 0.9 0.27 1.0\n", + "zmatrix": "Na\nNa 1 4.2\nCd 2 4.3 1 64\nSn 1 4.1 3 58 2 83\nS 1 2.7 2 43 3 144\nS 4 2.4 2 30 1 135\nS 4 2.4 6 116 1 148\nS 3 2.6 2 41 6 131", + "mbid": "mb-log-kvrh-05410", + "atom_sequences": "Na Na Cd Sn S S S S", + "atom_sequences_plusplus": "Na Na Cd Sn S S S S 6.5 6.47 7.02 118 118 87", + "crystal_text_llm": "6.5 6.5 7.0\n118 118 87\nNa\n0.52 0.02 0.05\nNa\n0.78 0.78 0.56\nCd\n0.01 0.51 0.02\nSn\n0.26 0.26 0.52\nS\n0.92 0.38 0.27\nS\n0.61 0.59 0.77\nS\n0.15 0.17 0.77\nS\n0.35 0.90 0.27", + "slices": "Na Na Cd Sn S S S S 0 7 o - o 0 6 o o - 0 5 o - - 0 4 o o o 1 5 o o o 1 7 o o o 1 4 o o o 1 6 + + o 2 4 - o o 2 5 - o - 2 6 o o - 2 7 o o o 3 6 o o o 3 4 - o o 3 7 o - o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nTb (1a) [In][Tb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Tb]23[In][Tb]451[In][Tb]16([In]4)[In]5[Tb]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Tb", + "cif_symmetrized": "data_TbIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbIn3\n_chemical_formula_sum 'Tb1 In3'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbIn3\n_chemical_formula_sum 'Tb1 In3'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.0 1.0\n In In2 1 0.5 0.0 0.5 1.0\n In In3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Tb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 1 3.3 2 60 3 71", + "mbid": "mb-log-kvrh-05413", + "atom_sequences": "Tb In In In", + "atom_sequences_plusplus": "Tb In In In 4.66 4.66 4.66 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nTb\n0.00 0.00 0.00\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50", + "slices": "Tb In In In 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/m\nCu (1a) Cl[Cu](Cl)(Cl)Cl\nCl (2i) Cl[Cu].[Cu]", + "composition": "Cl2Cu", + "cif_symmetrized": "data_CuCl2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.5\n_cell_length_b 3.32\n_cell_length_c 6.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CuCl2\n_chemical_formula_sum 'Cu2 Cl4'\n_cell_volume 151.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Cl Cl1 4 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_CuCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 4.1\n_cell_length_c 6.3\n_cell_angle_alpha 86.2\n_cell_angle_beta 74.72\n_cell_angle_gamma 66.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl2\n_chemical_formula_sum 'Cu1 Cl2'\n_cell_volume 75.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.28 0.22 0.22 1.0\n Cl Cl1 1 0.72 0.78 0.78 1.0\n", + "zmatrix": "Cu\nCl 1 2.3\nCl 2 5.1 1 174", + "mbid": "mb-log-kvrh-05425", + "atom_sequences": "Cu Cl Cl", + "atom_sequences_plusplus": "Cu Cl Cl 3.32 4.1 6.3 86 74 66", + "crystal_text_llm": "3.3 4.1 6.3\n86 74 66\nCu\n0.00 0.00 0.00\nCl\n0.28 0.22 0.22\nCl\n0.72 0.78 0.78", + "slices": "Cu Cl Cl 0 2 - - - 0 2 o - - 0 1 - o o 0 1 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [Ag]1=[Ag][Ag]234[Tb]5678[Ag]1([Ag]=[Ag]2)([Ag]5[Ag]48)[Ag]6[Ag]37\nAg (2e) [Ag]12[Ag]3456[Tb]781[Ag]3[Tb@]13[Tb@@]92[Ag@@]23[Tb]61([Ag]58)[Tb@@]92[Ag]47", + "composition": "Ag2Tb", + "cif_symmetrized": "data_TbAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TbAg2\n_chemical_formula_sum 'Tb2 Ag4'\n_cell_volume 132.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_TbAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 5.35\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAg2\n_chemical_formula_sum 'Tb1 Ag2'\n_cell_volume 66.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.33 0.33 0.66 1.0\n Ag Ag2 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Tb\nAg 1 3.1\nAg 2 3.1 1 61", + "mbid": "mb-log-kvrh-05427", + "atom_sequences": "Tb Ag Ag", + "atom_sequences_plusplus": "Tb Ag Ag 3.78 3.78 5.35 110 110 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 110 89\nTb\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", + "slices": "Tb Ag Ag 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "I4/mmm\nO (1a) O1[Ti]234[Sr][Ti]1([Sr]2)([Sr]3)[Sr]4\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Sr]\nO (4g) O1[Ti]2[Sr][Ti]1[Sr]2", + "composition": "O7Sr3Ti2", + "cif_symmetrized": "data_Sr3Ti2O7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 20.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr3Ti2O7\n_chemical_formula_sum 'Sr6 Ti4 O14'\n_cell_volume 318.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.32 1.0\n Sr Sr1 2 0.0 0.0 0.5 1.0\n Ti Ti2 4 0.0 0.0 0.1 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 4 0.0 0.0 0.19 1.0\n O O5 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr3Ti2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 10.63\n_cell_angle_alpha 100.68\n_cell_angle_beta 100.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Ti2O7\n_chemical_formula_sum 'Sr3 Ti2 O7'\n_cell_volume 159.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr9 1 0.32 0.32 0.63 1.0\n Sr Sr10 1 0.5 0.5 0.0 1.0\n Sr Sr11 1 0.68 0.68 0.37 1.0\n Ti Ti7 1 0.1 0.1 0.2 1.0\n Ti Ti8 1 0.9 0.9 0.8 1.0\n O O0 1 0.9 0.4 0.81 1.0\n O O1 1 0.81 0.81 0.61 1.0\n O O2 1 0.0 0.0 0.0 1.0\n O O3 1 0.6 0.1 0.19 1.0\n O O4 1 0.1 0.6 0.19 1.0\n O O5 1 0.4 0.9 0.81 1.0\n O O6 1 0.19 0.19 0.39 1.0\n", + "zmatrix": "Sr\nSr 1 7.1\nSr 2 3.8 1 23\nTi 3 3.3 2 58 1 0\nTi 1 3.3 3 77 4 180\nO 5 2.0 1 54 3 -119\nO 5 2.0 3 0 1 180\nO 4 2.0 2 54 3 -180\nO 4 2.0 3 54 8 61\nO 4 2.0 3 54 9 -122\nO 5 2.0 1 54 6 -122\nO 4 2.0 1 0 3 -180", + "mbid": "mb-log-kvrh-05433", + "atom_sequences": "Sr Sr Sr Ti Ti O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Ti Ti O O O O O O O 3.94 3.94 10.63 100 100 90", + "crystal_text_llm": "3.9 3.9 10.6\n100 100 89\nSr\n0.32 0.32 0.63\nSr\n0.50 0.50 0.00\nSr\n0.68 0.68 0.37\nTi\n0.10 0.10 0.20\nTi\n0.90 0.90 0.80\nO\n0.90 0.40 0.81\nO\n0.81 0.81 0.61\nO\n0.00 0.00 0.00\nO\n0.60 0.10 0.19\nO\n0.10 0.60 0.19\nO\n0.40 0.90 0.81\nO\n0.19 0.19 0.39", + "slices": "Sr Sr Sr Ti Ti O O O O O O O 0 11 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 0 10 o - o 0 10 o o o 1 10 o - - 1 10 o o - 1 5 - o - 1 5 o o - 1 7 o o o 1 7 o + o 1 7 + o o 1 7 + + o 1 9 o o o 1 9 + o o 1 8 o o o 1 8 o + o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 11 o o o 2 11 o + o 2 11 + o o 2 11 + + o 2 6 o o o 3 7 o o o 3 8 - o o 3 8 o o o 3 9 o o o 3 9 o - o 3 11 o o o 4 6 o o o 4 5 o + o 4 5 o o o 4 10 o o o 4 10 + o o 4 7 + + + " + }, + { + "local_env": "Cmc2_1\nCs (2a) [H].[H].[O][Cs].[O].[O].[OH].[OH]\nH (2a) [OH]\nO (2a) [OH]", + "composition": "Cs2H2O2", + "cif_symmetrized": "data_CsHO\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.49\n_cell_length_b 12.08\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs4 H4 O4'\n_cell_volume 246.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.14 0.74 1.0\n H H1 4 0.0 0.45 0.62 1.0\n O O2 4 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_CsHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 40.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs2 H2 O2'\n_cell_volume 123.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.14 0.14 0.26 1.0\n Cs Cs1 1 0.86 0.86 0.76 1.0\n H H2 1 0.45 0.45 0.38 1.0\n H H3 1 0.55 0.55 0.88 1.0\n O O4 1 0.39 0.39 0.25 1.0\n O O5 1 0.61 0.61 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 9.0\nH 1 3.8 2 6\nH 3 2.6 2 44 1 0\nO 3 1.0 1 30 4 180\nO 4 1.0 3 79 2 0", + "mbid": "mb-log-kvrh-05442", + "atom_sequences": "Cs Cs H H O O", + "atom_sequences_plusplus": "Cs Cs H H O O 6.45 6.45 4.55 90 90 40", + "crystal_text_llm": "6.4 6.4 4.5\n90 90 40\nCs\n0.14 0.14 0.26\nCs\n0.86 0.86 0.76\nH\n0.45 0.45 0.38\nH\n0.55 0.55 0.88\nO\n0.39 0.39 0.25\nO\n0.61 0.61 0.75", + "slices": "Cs Cs H H O O 0 3 o - - 0 3 - o - 0 2 o - o 0 2 - o o 0 5 - o - 0 5 - o o 0 5 o - - 0 5 o - o 0 4 o o o 1 5 o o o 1 4 o + o 1 4 o + + 1 4 + o o 1 4 + o + 1 2 + o o 1 2 o + o 1 3 + o o 1 3 o + o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P-6\nP (1a) [Fe]1234P567[Fe]891[Fe]125[Fe]236[Fe@]35[Fe@]91[Fe@@]15[Fe]478[Fe@@]231\nZr (1c) [Fe]1234[Fe]567P893[Fe]32[Fe]2%10%11[Fe]%121P145[Fe]46[Fe]56%13[Fe]78P786[Zr]6%1491P12%12[Fe]29%11P3%106[Fe]79[Fe]3%138P45%14[Fe]123\nZr (1f) [Fe]12[Fe@]34[P@@]51[Fe]1[Fe@]67[Fe]8[P@]94[Fe]3[P@]34[Zr]%10%1159[P@@]52[Fe]([Fe@@]35[Fe]4[P@]78%11)[P@]16%10\nP (3j) [Fe@]123[Fe]456[Fe@]72[Zr]283[Fe@]31[Fe]194P4%105[Fe]561[Zr]2394[Fe]78%105\nFe (3j) [Fe]12P345[Fe@]61P178[Fe@@]94[Fe@]43[Fe]3%1051[P@]12[Fe@@]67[Fe]231[P@@]4%10[Fe@@]892\nFe (3j) [Fe]12P345[Zr]671[Zr]183[Fe@]34[Fe]49%105[P@]52[Fe@@]27P614[Fe@]18[Fe]952[P@@]3%101\nP (3k) [Fe@]123[Fe@@]45[Zr@@]61[Fe@@]14[Fe]475[Fe@@]52P284[Zr@@]43[Fe]612[Fe]7584\nFe (3k) [Fe]12[Fe@]34P562[Fe]2789[P@@]%101[Fe@@]1%11P%1242[Fe]243[Fe@]36[Fe]5[P@]59[Fe]7%101[Fe@]15P823[Fe]%11%1241\nFe (3k) [Fe]1P234[Fe][P@@]56[Fe]7894[P@@]41[Fe@@]15[Fe]574[Zr]2P285[Zr]3[Fe]6912", + "composition": "Fe12P7Zr2", + "cif_symmetrized": "data_Zr2Fe12P7\n_symmetry_space_group_name_H-M P-6\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 174\n_chemical_formula_structural Zr2Fe12P7\n_chemical_formula_sum 'Zr2 Fe12 P7'\n_cell_volume 243.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.33 0.67 0.0 1.0\n Zr Zr1 1 0.67 0.33 0.5 1.0\n Fe Fe2 3 0.05 0.62 0.5 1.0\n Fe Fe3 3 0.12 0.84 0.0 1.0\n Fe Fe4 3 0.22 0.1 0.5 1.0\n Fe Fe5 3 0.43 0.06 0.0 1.0\n P P6 3 0.11 0.4 0.5 1.0\n P P7 3 0.41 0.3 0.0 1.0\n P P8 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2Fe12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Fe12P7\n_chemical_formula_sum 'Zr2 Fe12 P7'\n_cell_volume 243.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr12 1 0.33 0.67 0.0 1.0\n Zr Zr13 1 0.67 0.33 0.5 1.0\n Fe Fe0 1 0.43 0.06 0.0 1.0\n Fe Fe1 1 0.63 0.57 0.0 1.0\n Fe Fe2 1 0.94 0.37 0.0 1.0\n Fe Fe3 1 0.16 0.28 0.0 1.0\n Fe Fe4 1 0.12 0.84 0.0 1.0\n Fe Fe5 1 0.72 0.88 0.0 1.0\n Fe Fe6 1 0.38 0.44 0.5 1.0\n Fe Fe7 1 0.05 0.62 0.5 1.0\n Fe Fe8 1 0.56 0.95 0.5 1.0\n Fe Fe9 1 0.22 0.1 0.5 1.0\n Fe Fe10 1 0.88 0.78 0.5 1.0\n Fe Fe11 1 0.9 0.12 0.5 1.0\n P P14 1 0.41 0.3 0.0 1.0\n P P15 1 0.89 0.59 0.0 1.0\n P P16 1 0.7 0.11 0.0 1.0\n P P17 1 0.11 0.4 0.5 1.0\n P P18 1 0.29 0.89 0.5 1.0\n P P19 1 0.6 0.71 0.5 1.0\n P P20 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 5.4\nFe 2 2.9 1 83\nFe 2 2.9 1 28 3 93\nFe 2 2.9 4 85 3 86\nFe 1 3.0 4 73 3 0\nFe 1 3.0 6 120 4 180\nFe 4 2.4 1 63 2 -129\nFe 6 2.5 4 45 1 -85\nFe 7 2.5 1 63 9 -11\nFe 8 2.5 1 63 10 -11\nFe 9 2.6 6 61 3 -48\nFe 8 2.7 4 65 2 15\nFe 5 2.7 2 76 3 -89\nP 3 2.2 6 31 4 0\nP 4 2.2 5 27 13 42\nP 5 2.2 3 27 14 42\nP 10 2.2 6 27 9 -49\nP 11 2.2 7 27 10 -49\nP 9 2.2 8 27 11 -49\nP 6 2.1 12 61 15 119", + "mbid": "mb-log-kvrh-05447", + "atom_sequences": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P", + "atom_sequences_plusplus": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P 8.84 8.84 3.6 90 90 120", + "crystal_text_llm": "8.8 8.8 3.6\n90 90 119\nZr\n0.33 0.67 0.00\nZr\n0.67 0.33 0.50\nFe\n0.43 0.06 0.00\nFe\n0.63 0.57 0.00\nFe\n0.94 0.37 0.00\nFe\n0.16 0.28 0.00\nFe\n0.12 0.84 0.00\nFe\n0.72 0.88 0.00\nFe\n0.38 0.44 0.50\nFe\n0.05 0.62 0.50\nFe\n0.56 0.95 0.50\nFe\n0.22 0.10 0.50\nFe\n0.88 0.78 0.50\nFe\n0.90 0.12 0.50\nP\n0.41 0.30 0.00\nP\n0.89 0.59 0.00\nP\n0.70 0.11 0.00\nP\n0.11 0.40 0.50\nP\n0.29 0.89 0.50\nP\n0.60 0.71 0.50\nP\n0.00 0.00 0.00", + "slices": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P 0 17 o o - 0 17 o o o 0 9 o o - 0 9 o o o 0 4 - o o 0 18 o o - 0 18 o o o 0 2 o + o 0 6 o o o 0 8 o o - 0 8 o o o 0 5 o o o 0 3 o o o 0 19 o o - 0 19 o o o 0 10 o o - 0 10 o o o 0 7 o o o 1 14 o o o 1 14 o o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 8 o o o 1 16 o o o 1 16 o o + 1 10 o - o 1 15 o o o 1 15 o o + 1 4 o o o 1 4 o o + 1 9 + o o 2 18 o - - 2 18 o - o 2 6 o - o 2 11 o o - 2 11 o o o 2 14 o o o 2 10 o - - 2 10 o - o 2 16 o o o 3 8 o o - 3 8 o o o 3 14 o o o 3 19 o o - 3 19 o o o 3 7 o o o 3 12 o o - 3 12 o o o 3 15 o o o 4 16 o o o 4 9 + o - 4 9 + o o 4 15 o o o 4 13 o o - 4 13 o o o 4 5 + o o 4 17 + o - 4 17 + o o 5 13 - o - 5 13 - o o 5 20 o o o 5 17 o o - 5 17 o o o 5 11 o o - 5 11 o o o 5 8 o o - 5 8 o o o 5 14 o o o 6 12 - o - 6 12 - o o 6 15 - o o 6 11 o + - 6 11 o + o 6 20 o + o 6 9 o o - 6 9 o o o 6 18 o o - 6 18 o o o 7 19 o o - 7 19 o o o 7 10 o o - 7 10 o o o 7 16 o + o 7 12 o o - 7 12 o o o 7 13 o + - 7 13 o + o 7 20 + + o 8 17 o o o 8 14 o o o 8 14 o o + 8 11 o o o 8 19 o o o 9 15 - o o 9 15 - o + 9 12 - o o 9 17 o o o 9 18 o o o 10 18 o o o 10 19 o o o 10 16 o + o 10 16 o + + 10 13 o + o 11 20 o o o 11 20 o o + 11 12 - - o 11 13 - o o 11 18 o - o 11 14 o o o 11 14 o o + 12 19 o o o 12 13 o + o 12 15 o o o 12 15 o o + 12 20 + + o 12 20 + + + 13 16 o o o 13 16 o o + 13 20 + o o 13 20 + o + 13 17 + o o " + }, + { + "local_env": "P6_3/mcm\nTi (4d) [Ti@]123[Sn@@]45[Ti@]67[Ti]89%105[Sn@]51[Ti]1%1148[Ti]48%12%13[Sn@]%142[Ti@]34[Sn@]1%12[Ti@]16[Sn@]7%10[Ti@@]95[Ti@@]8%14[Sn@@]%11%131\nTi (6g) [Sn][Ti]1234[Sn]5[Ti@@]67[Sn@]82[Ti@@]29[Sn]1[Ti]142[Sn@]23[Ti@@]56[Ti@]12[Ti@@]789\nSn (6g) [Ti]12345[Ti]6789[Sn@@]%102[Ti]2%1147[Ti]475[Sn@]51[Ti]1%1236[Sn@]38[Ti]692[Ti]2%10%117[Ti]451[Ti]%12362", + "composition": "Sn6Ti10", + "cif_symmetrized": "data_Ti5Sn3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.08\n_cell_length_b 8.08\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Ti5Sn3\n_chemical_formula_sum 'Ti10 Sn6'\n_cell_volume 307.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.24 0.25 1.0\n Ti Ti1 4 0.33 0.67 0.0 1.0\n Sn Sn2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Ti5Sn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08\n_cell_length_b 8.08\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Sn3\n_chemical_formula_sum 'Ti10 Sn6'\n_cell_volume 307.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.24 0.0 0.25 1.0\n Ti Ti1 1 0.24 0.24 0.75 1.0\n Ti Ti2 1 0.0 0.76 0.75 1.0\n Ti Ti3 1 0.0 0.24 0.25 1.0\n Ti Ti4 1 0.76 0.76 0.25 1.0\n Ti Ti5 1 0.76 0.0 0.75 1.0\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.61 0.0 0.25 1.0\n Sn Sn11 1 0.61 0.61 0.75 1.0\n Sn Sn12 1 0.0 0.39 0.75 1.0\n Sn Sn13 1 0.0 0.61 0.25 1.0\n Sn Sn14 1 0.39 0.39 0.25 1.0\n Sn Sn15 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nTi 2 5.4 1 124\nTi 2 3.4 1 61 3 13\nTi 2 5.0 1 78 4 -83\nTi 1 5.0 2 78 5 85\nTi 4 3.4 5 37 2 157\nTi 2 3.4 5 43 6 -6\nTi 8 2.7 5 66 1 55\nTi 7 2.7 2 37 3 36\nSn 9 2.8 8 61 1 -62\nSn 10 2.8 8 35 2 90\nSn 2 2.8 10 54 3 16\nSn 7 2.8 10 61 4 62\nSn 4 2.8 1 52 7 -24\nSn 2 2.8 8 54 6 -16", + "mbid": "mb-log-kvrh-05456", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn 8.08 8.08 5.44 90 90 120", + "crystal_text_llm": "8.1 8.1 5.4\n90 90 119\nTi\n0.24 0.00 0.25\nTi\n0.24 0.24 0.75\nTi\n0.00 0.76 0.75\nTi\n0.00 0.24 0.25\nTi\n0.76 0.76 0.25\nTi\n0.76 0.00 0.75\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn 0 2 o - - 0 2 o - o 0 13 o - o 0 4 - - o 0 1 o o - 0 1 o o o 0 14 o o o 0 3 o o o 0 6 o - o 0 9 o - o 0 15 o o - 0 15 o o o 0 8 o o o 0 10 o o o 0 7 o o o 1 5 - o o 1 9 o o o 1 3 o o o 1 3 o o + 1 6 o o + 1 12 o o o 1 15 o o o 1 2 o - o 1 14 o o o 1 14 o o + 1 7 o o o 1 11 o o o 1 8 o o + 2 7 - o o 2 11 - o o 2 8 - o + 2 4 - o o 2 4 - o + 2 5 - + o 2 13 o o o 2 13 o o + 2 9 o o o 2 6 o o + 2 12 o o o 2 15 o + o 3 5 - o - 3 5 - o o 3 10 - o o 3 12 o o - 3 12 o o o 3 8 - o o 3 13 o o o 3 7 - o o 3 4 - - o 3 6 o o o 3 14 o o o 3 9 o o o 4 11 o o - 4 11 o o o 4 6 o o o 4 14 o o o 4 9 o o o 4 5 o + - 4 5 o + o 4 10 o + o 4 8 o o o 4 13 + o o 4 7 o o o 5 9 o - o 5 6 o - + 5 10 o o o 5 10 o o + 5 7 o o o 5 15 o o o 5 8 o o + 5 11 o - o 5 12 + o o 6 12 o o - 6 13 o o o 6 15 o + - 6 11 o o - 6 14 o o o 6 9 o o - 6 9 o o o 6 10 o + o 7 15 o o o 7 14 o o o 7 11 o o o 7 10 o o o 7 13 + o o 7 8 o o o 7 8 o o + 7 12 + o o 8 15 o o - 8 11 o o - 8 14 o o o 8 10 o o o 8 12 + o - 8 13 + o o 9 13 o o o 9 12 o o o 9 15 o + o 9 14 o o o 9 11 o o o 9 10 o + o 10 15 o o - 10 15 o o o 11 14 o o o 11 14 o o + 12 13 o o o 12 13 o o + " + }, + { + "local_env": "Cmcm\nN (4c) [Li][N]([V])([V])[Li].[Li]\nLi (4c) [Li][N].[N].[N].[N].[N]\nV (8g) [N][V]([N])([N])([N])[N]\nN (8g) [V][N]([V])([V])[V].[Li]", + "composition": "Li4N12V8", + "cif_symmetrized": "data_LiV2N3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.07\n_cell_length_b 5.95\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LiV2N3\n_chemical_formula_sum 'Li4 V8 N12'\n_cell_volume 246.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.35 0.25 1.0\n V V1 8 0.17 0.16 0.75 1.0\n N N2 8 0.18 0.16 0.25 1.0\n N N3 4 0.0 0.29 0.75 1.0\n", + "cif_p1": "data_LiV2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 10.07\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2N3\n_chemical_formula_sum 'Li4 V8 N12'\n_cell_volume 246.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.0 0.25 1.0\n Li Li1 1 0.65 0.0 0.75 1.0\n Li Li2 1 0.85 0.5 0.25 1.0\n Li Li3 1 0.15 0.5 0.75 1.0\n V V4 1 0.34 0.67 0.25 1.0\n V V5 1 0.34 0.33 0.25 1.0\n V V6 1 0.66 0.33 0.75 1.0\n V V7 1 0.66 0.67 0.75 1.0\n V V8 1 0.84 0.17 0.25 1.0\n V V9 1 0.84 0.83 0.25 1.0\n V V10 1 0.16 0.83 0.75 1.0\n V V11 1 0.16 0.17 0.75 1.0\n N N12 1 0.34 0.68 0.75 1.0\n N N13 1 0.34 0.32 0.75 1.0\n N N14 1 0.66 0.32 0.25 1.0\n N N15 1 0.66 0.68 0.25 1.0\n N N16 1 0.29 0.0 0.75 1.0\n N N17 1 0.71 0.0 0.25 1.0\n N N18 1 0.84 0.18 0.75 1.0\n N N19 1 0.84 0.82 0.75 1.0\n N N20 1 0.16 0.82 0.25 1.0\n N N21 1 0.16 0.18 0.25 1.0\n N N22 1 0.79 0.5 0.75 1.0\n N N23 1 0.21 0.5 0.25 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 2 5.6 1 82\nLi 3 4.6 1 63 2 -97\nV 4 2.9 3 48 1 -126\nV 4 2.9 5 71 1 0\nV 6 2.8 3 53 2 38\nV 5 2.8 3 53 7 68\nV 2 2.9 7 54 1 69\nV 8 2.9 3 72 5 -78\nV 5 2.9 4 72 8 -78\nV 1 2.9 6 54 2 69\nN 8 1.9 11 26 5 -65\nN 7 1.9 12 26 6 65\nN 6 1.9 9 26 7 65\nN 5 1.9 10 26 8 -65\nN 12 1.8 1 46 2 -48\nN 9 1.8 2 46 1 -48\nN 7 1.9 9 46 2 45\nN 8 1.9 10 46 16 -180\nN 5 1.9 11 46 13 -180\nN 6 1.9 12 46 1 45\nN 7 1.8 8 25 3 61\nN 6 1.8 5 25 4 61", + "mbid": "mb-log-kvrh-05457", + "atom_sequences": "Li Li Li Li V V V V V V V V N N N N N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li V V V V V V V V N N N N N N N N N N N N 5.95 10.07 4.11 90 90 90", + "crystal_text_llm": "6.0 10.1 4.1\n90 90 90\nLi\n0.35 0.00 0.25\nLi\n0.65 0.00 0.75\nLi\n0.85 0.50 0.25\nLi\n0.15 0.50 0.75\nV\n0.34 0.67 0.25\nV\n0.34 0.33 0.25\nV\n0.66 0.33 0.75\nV\n0.66 0.67 0.75\nV\n0.84 0.17 0.25\nV\n0.84 0.83 0.25\nV\n0.16 0.83 0.75\nV\n0.16 0.17 0.75\nN\n0.34 0.68 0.75\nN\n0.34 0.32 0.75\nN\n0.66 0.32 0.25\nN\n0.66 0.68 0.25\nN\n0.29 0.00 0.75\nN\n0.71 0.00 0.25\nN\n0.84 0.18 0.75\nN\n0.84 0.82 0.75\nN\n0.16 0.82 0.25\nN\n0.16 0.18 0.25\nN\n0.79 0.50 0.75\nN\n0.21 0.50 0.25", + "slices": "Li Li N N N N N N V V V V 0 4 o + o 0 6 + o o 0 6 o o o 0 5 o o + 0 7 o o o 1 6 o o o 1 3 o o - 1 7 o o o 1 7 - o o 1 2 o - o 2 8 o o o 2 8 - o o 2 10 o + o 2 11 o o o 3 11 o o + 3 9 o o o 3 9 - o o 3 10 o o o 4 9 o o o 4 8 o - o 4 10 + o o 4 10 o o o 5 8 o o o 5 11 + o o 5 11 o o o 5 9 o o - 6 10 o + o 6 11 o o + 7 9 o o - 7 8 o - o " + }, + { + "local_env": "R-3\nTi (1a) [S][Ti]([S])([S])([S])([S])[S]\nNi (1b) [S][Ni]([S])([S])([S])([S])[S]\nTi (2c) [S][Ti]([S])([S])([S])([S])[S]\nS (6f) [Ni]1[Ti@]23[S@]41[Ti]2[Ti]34", + "composition": "NiS6Ti3", + "cif_symmetrized": "data_Ti3NiS6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 17.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Ti3NiS6\n_chemical_formula_sum 'Ti9 Ni3 S18'\n_cell_volume 508.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.33 1.0\n Ti Ti1 3 0.0 0.0 0.0 1.0\n Ni Ni2 3 -0.0 0.0 0.5 1.0\n S S3 18 0.0 0.66 0.25 1.0\n", + "cif_p1": "data_Ti3NiS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 6.61\n_cell_angle_alpha 52.7\n_cell_angle_beta 52.7\n_cell_angle_gamma 52.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3NiS6\n_chemical_formula_sum 'Ti3 Ni1 S6'\n_cell_volume 169.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.67 0.67 0.67 1.0\n Ti Ti7 1 0.33 0.33 0.33 1.0\n Ti Ti8 1 0.0 0.0 0.0 1.0\n Ni Ni9 1 0.5 0.5 0.5 1.0\n S S0 1 0.09 0.75 0.42 1.0\n S S1 1 0.75 0.42 0.09 1.0\n S S2 1 0.42 0.09 0.75 1.0\n S S3 1 0.91 0.25 0.58 1.0\n S S4 1 0.58 0.91 0.25 1.0\n S S5 1 0.25 0.58 0.91 1.0\n", + "zmatrix": "Ti\nTi 1 5.8\nTi 2 5.6 1 180\nNi 1 2.9 2 0 3 90\nS 4 2.4 2 54 1 -59\nS 4 2.4 2 54 5 -120\nS 4 2.4 2 54 5 120\nS 4 2.4 1 54 7 -60\nS 4 2.4 1 54 8 -120\nS 4 2.4 1 54 8 120", + "mbid": "mb-log-kvrh-05462", + "atom_sequences": "Ti Ti Ti Ni S S S S S S", + "atom_sequences_plusplus": "Ti Ti Ti Ni S S S S S S 6.61 6.61 6.61 52 52 52", + "crystal_text_llm": "6.6 6.6 6.6\n52 52 52\nTi\n0.67 0.67 0.67\nTi\n0.33 0.33 0.33\nTi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nS\n0.09 0.75 0.42\nS\n0.75 0.42 0.09\nS\n0.42 0.09 0.75\nS\n0.91 0.25 0.58\nS\n0.58 0.91 0.25\nS\n0.25 0.58 0.91", + "slices": "Ti Ti Ti Ni S S S S S S 0 9 o o o 0 5 o o + 0 6 o + o 0 7 o o o 0 8 o o o 0 4 + o o 1 7 - o o 1 6 o o o 1 4 o o o 1 8 o - o 1 9 o o - 1 5 o o o 2 8 - - o 2 4 o - o 2 5 - o o 2 9 o - - 2 7 - o - 2 6 o o - 3 6 o o o 3 4 o o o 3 9 o o o 3 5 o o o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Sb][Ni]12[Sb][Ni]342([Sb]1)[Sb][Ni]4([Sb]3)[Sb]\nSb (2c) [Ni][Ni][Sb]([Ni][Ni])[Ni][Ni]", + "composition": "Ni2Sb2", + "cif_symmetrized": "data_NiSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiSb\n_chemical_formula_sum 'Ni2 Sb2'\n_cell_volume 69.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb\n_chemical_formula_sum 'Ni2 Sb2'\n_cell_volume 69.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nSb 1 2.6 2 61\nSb 2 2.6 3 82 1 130", + "mbid": "mb-log-kvrh-05465", + "atom_sequences": "Ni Ni Sb Sb", + "atom_sequences_plusplus": "Ni Ni Sb Sb 3.96 3.96 5.14 90 90 120", + "crystal_text_llm": "4.0 4.0 5.1\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Ni Ni Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P-3m1\nPt (1a) [Te][Pt]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Pt][Te][Pt].[Te].[Te].[Te].[Pt]", + "composition": "PtTe2", + "cif_symmetrized": "data_Te2Pt\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Te2Pt\n_chemical_formula_sum 'Te2 Pt1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.33 0.67 0.25 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Pt\n_chemical_formula_sum 'Te2 Pt1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.75 1.0\n Te Te1 1 0.33 0.67 0.25 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 3.5\nPt 2 2.7 1 95", + "mbid": "mb-log-kvrh-05469", + "atom_sequences": "Te Te Pt", + "atom_sequences_plusplus": "Te Te Pt 4.09 4.09 5.35 90 90 120", + "crystal_text_llm": "4.1 4.1 5.3\n90 90 120\nTe\n0.67 0.33 0.75\nTe\n0.33 0.67 0.25\nPt\n0.00 0.00 0.00", + "slices": "Te Te Pt 0 2 o o + 0 2 + o + 0 2 + + + 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "Cmc2_1\nO (2a) [Fe]1O[Fe][Ca]1.[Ca]\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4b) [Ca]O[Fe]([Ca])[Ca]\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nCa (4b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Ca6Fe4O14", + "cif_symmetrized": "data_Ca3Fe2O7\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 19.47\n_cell_length_b 5.41\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ca3Fe2O7\n_chemical_formula_sum 'Ca12 Fe8 O28'\n_cell_volume 571.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.19 0.24 0.22 1.0\n Ca Ca1 4 0.0 0.24 0.29 1.0\n Fe Fe2 8 0.1 0.25 0.75 1.0\n O O3 8 0.08 0.03 0.04 1.0\n O O4 8 0.11 0.47 0.47 1.0\n O O5 8 0.2 0.2 0.76 1.0\n O O6 4 0.0 0.32 0.74 1.0\n", + "cif_p1": "data_Ca3Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.41\n_cell_length_c 10.1\n_cell_angle_alpha 105.52\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Fe2O7\n_chemical_formula_sum 'Ca6 Fe4 O14'\n_cell_volume 285.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.71 0.76 0.0 1.0\n Ca Ca1 1 0.21 0.24 0.0 1.0\n Ca Ca2 1 0.78 0.57 0.63 1.0\n Ca Ca3 1 0.28 0.43 0.37 1.0\n Ca Ca4 1 0.78 0.95 0.37 1.0\n Ca Ca5 1 0.28 0.05 0.63 1.0\n Fe Fe6 1 0.75 0.35 0.2 1.0\n Fe Fe7 1 0.25 0.65 0.8 1.0\n Fe Fe8 1 0.25 0.85 0.2 1.0\n Fe Fe9 1 0.75 0.15 0.8 1.0\n O O10 1 0.74 1.0 0.6 1.0\n O O11 1 0.24 0.0 0.4 1.0\n O O12 1 0.24 0.61 0.6 1.0\n O O13 1 0.74 0.39 0.4 1.0\n O O14 1 0.03 0.35 0.78 1.0\n O O15 1 0.53 0.65 0.22 1.0\n O O16 1 0.53 0.42 0.78 1.0\n O O17 1 0.03 0.58 0.22 1.0\n O O18 1 0.96 0.88 0.83 1.0\n O O19 1 0.46 0.12 0.17 1.0\n O O20 1 0.76 0.32 0.0 1.0\n O O21 1 0.26 0.68 0.0 1.0\n O O22 1 0.96 0.05 0.17 1.0\n O O23 1 0.46 0.95 0.83 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 1 6.7 2 76\nCa 2 3.7 3 21 1 -134\nCa 1 3.7 3 24 4 121\nCa 4 3.7 3 64 5 180\nFe 4 3.0 5 54 1 51\nFe 6 3.2 3 55 4 -93\nFe 1 3.2 4 37 2 90\nFe 6 3.0 3 54 8 -96\nO 5 2.3 3 39 8 57\nO 6 2.3 4 39 7 -75\nO 8 2.0 4 11 3 114\nO 7 2.0 3 11 4 -62\nO 8 1.9 6 46 13 112\nO 9 1.9 7 10 5 -2\nO 8 1.9 10 10 3 2\nO 9 1.9 4 46 2 59\nO 3 2.5 11 71 17 -75\nO 7 2.0 2 42 4 61\nO 7 2.0 1 44 16 141\nO 9 2.0 2 44 1 51\nO 7 2.0 20 89 21 -89\nO 8 2.0 19 36 17 -178", + "mbid": "mb-log-kvrh-05471", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O 5.43 5.41 10.1 105 90 90", + "crystal_text_llm": "5.4 5.4 10.1\n105 90 90\nCa\n0.71 0.76 0.00\nCa\n0.21 0.24 0.00\nCa\n0.78 0.57 0.63\nCa\n0.28 0.43 0.37\nCa\n0.78 0.95 0.37\nCa\n0.28 0.05 0.63\nFe\n0.75 0.35 0.20\nFe\n0.25 0.65 0.80\nFe\n0.25 0.85 0.20\nFe\n0.75 0.15 0.80\nO\n0.74 1.00 0.60\nO\n0.24 0.00 0.40\nO\n0.24 0.61 0.60\nO\n0.74 0.39 0.40\nO\n0.03 0.35 0.78\nO\n0.53 0.65 0.22\nO\n0.53 0.42 0.78\nO\n0.03 0.58 0.22\nO\n0.96 0.88 0.83\nO\n0.46 0.12 0.17\nO\n0.76 0.32 0.00\nO\n0.26 0.68 0.00\nO\n0.96 0.05 0.17\nO\n0.46 0.95 0.83", + "slices": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O 0 16 o o - 0 15 o o o 0 21 o o o 0 23 o o - 0 19 o + o 0 20 o o o 0 18 o o - 0 22 o + o 1 18 - - - 1 22 - o o 1 14 o o - 1 20 - o o 1 17 o o o 1 23 o - - 1 19 o o o 1 21 o o o 2 13 o o o 2 16 o o o 2 10 o o o 2 14 + o o 2 12 + o o 2 18 o o o 3 11 o o o 3 17 o o o 3 12 o o o 3 19 o o o 3 13 o o o 3 15 o o o 4 15 o o o 4 13 o + o 4 10 o o o 4 17 + o o 4 22 o + o 4 11 + + o 5 11 o o o 5 12 o - o 5 14 o o o 5 10 o - o 5 23 o - o 5 16 o o o 6 19 o o o 6 15 o o o 6 13 o o o 6 20 o o o 6 22 o o o 6 17 + o o 7 12 o o o 7 14 o o o 7 18 - o o 7 16 o o o 7 23 o o o 7 21 o o + 8 17 o o o 8 22 - + o 8 11 o + o 8 21 o o o 8 15 o o o 8 19 o + o 9 10 o - o 9 23 o - o 9 16 o o o 9 18 o - o 9 14 + o o 9 20 o o + " + }, + { + "local_env": "P2_1/c\nAu (2a) I[Au](I)(I)I\nLi (2d) [Li]I.[I].[I].[I].[I].[I]\nI (4e) I[Au].[Li].[Au]\nI (4e) I[Au].[Li].[Li]", + "composition": "Au2I8Li2", + "cif_symmetrized": "data_LiAuI4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.21\n_cell_length_b 4.47\n_cell_length_c 15.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural LiAuI4\n_chemical_formula_sum 'Li2 Au2 I8'\n_cell_volume 434.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.0 0.5 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n I I2 4 0.2 0.51 0.39 1.0\n I I3 4 0.31 0.67 0.14 1.0\n", + "cif_p1": "data_LiAuI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 7.21\n_cell_length_c 13.5\n_cell_angle_alpha 91.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuI4\n_chemical_formula_sum 'Li2 Au2 I8'\n_cell_volume 434.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Au Au10 1 0.5 0.5 0.5 1.0\n Au Au11 1 0.0 0.0 0.0 1.0\n I I2 1 0.99 0.31 0.11 1.0\n I I3 1 0.49 0.19 0.39 1.0\n I I4 1 0.01 0.69 0.89 1.0\n I I5 1 0.51 0.81 0.61 1.0\n I I6 1 0.33 0.83 0.14 1.0\n I I7 1 0.83 0.67 0.36 1.0\n I I8 1 0.67 0.17 0.86 1.0\n I I9 1 0.17 0.33 0.64 1.0\n", + "zmatrix": "Li\nLi 1 8.1\nAu 1 4.2 2 57\nAu 2 4.2 1 57 3 180\nI 2 3.0 4 90 3 59\nI 3 2.7 1 45 5 -12\nI 3 5.8 1 88 6 -168\nI 3 2.7 7 48 6 180\nI 2 3.1 5 103 3 33\nI 3 2.7 8 89 6 134\nI 7 4.8 3 63 1 67\nI 3 2.7 1 46 6 -160", + "mbid": "mb-log-kvrh-05479", + "atom_sequences": "Li Li Au Au I I I I I I I I", + "atom_sequences_plusplus": "Li Li Au Au I I I I I I I I 4.47 7.21 13.5 91 90 90", + "crystal_text_llm": "4.5 7.2 13.5\n91 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.00\nAu\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nI\n0.99 0.31 0.11\nI\n0.49 0.19 0.39\nI\n0.01 0.69 0.89\nI\n0.51 0.81 0.61\nI\n0.33 0.83 0.14\nI\n0.83 0.67 0.36\nI\n0.67 0.17 0.86\nI\n0.17 0.33 0.64", + "slices": "Li Li Au Au I I I I I I I I 0 9 - - o 0 7 - - o 0 7 o - o 0 5 - o o 0 5 o o o 0 11 o o o 1 4 - o o 1 4 o o o 1 6 o o - 1 6 + o - 1 8 o o o 1 10 o o - 2 5 o o o 2 11 o o o 2 9 o o o 2 7 o o o 3 10 - o - 3 4 - o o 3 6 o - - 3 8 o - o " + }, + { + "local_env": "Pnma\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nBa (4c) [Si]1[Si][Si]1.[Ba][Si]1[Si][Si]1.[Si][Si].[Si][Si].[Si]\nBa (4c) [Si][Si][Ba].[Si][Si].[Si][Si].[Si].[Si].[Si]\nSi (8d) [Si]12[Si]3[Si]1[Si]23", + "composition": "Ba8Si16", + "cif_symmetrized": "data_BaSi2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.01\n_cell_length_b 6.78\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BaSi2\n_chemical_formula_sum 'Ba8 Si16'\n_cell_volume 708.48\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.02 0.25 0.31 1.0\n Ba Ba1 4 0.16 0.75 0.09 1.0\n Si Si2 8 0.19 0.07 0.85 1.0\n Si Si3 4 0.08 0.75 0.41 1.0\n Si Si4 4 0.2 0.25 0.03 1.0\n", + "cif_p1": "data_BaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.01\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSi2\n_chemical_formula_sum 'Ba8 Si16'\n_cell_volume 708.48\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.48 0.19 1.0\n Ba Ba1 1 0.75 0.98 0.31 1.0\n Ba Ba2 1 0.25 0.52 0.81 1.0\n Ba Ba3 1 0.25 0.02 0.69 1.0\n Ba Ba4 1 0.75 0.66 0.59 1.0\n Ba Ba5 1 0.75 0.16 0.91 1.0\n Ba Ba6 1 0.25 0.34 0.41 1.0\n Ba Ba7 1 0.25 0.84 0.09 1.0\n Si Si8 1 0.75 0.08 0.59 1.0\n Si Si9 1 0.75 0.58 0.91 1.0\n Si Si10 1 0.25 0.92 0.41 1.0\n Si Si11 1 0.25 0.42 0.09 1.0\n Si Si12 1 0.75 0.3 0.47 1.0\n Si Si13 1 0.75 0.8 0.03 1.0\n Si Si14 1 0.25 0.7 0.53 1.0\n Si Si15 1 0.25 0.2 0.97 1.0\n Si Si16 1 0.93 0.31 0.65 1.0\n Si Si17 1 0.57 0.81 0.85 1.0\n Si Si18 1 0.43 0.69 0.35 1.0\n Si Si19 1 0.07 0.19 0.15 1.0\n Si Si20 1 0.07 0.69 0.35 1.0\n Si Si21 1 0.43 0.19 0.15 1.0\n Si Si22 1 0.57 0.31 0.65 1.0\n Si Si23 1 0.93 0.81 0.85 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nBa 1 7.9 2 73\nBa 3 4.7 1 73 2 180\nBa 3 4.4 2 26 1 69\nBa 4 4.4 3 63 5 70\nBa 1 4.4 4 26 3 -69\nBa 2 4.4 1 63 7 -70\nSi 4 3.6 6 54 7 52\nSi 3 3.6 5 54 6 51\nSi 2 3.6 8 54 5 -52\nSi 1 3.6 7 54 8 -51\nSi 9 2.5 7 47 5 -43\nSi 1 3.4 8 46 2 -65\nSi 11 2.5 5 47 7 43\nSi 3 3.4 6 46 4 65\nSi 13 2.4 9 60 5 35\nSi 10 2.4 3 66 5 70\nSi 15 2.4 11 60 1 -3\nSi 12 2.4 7 66 1 136\nSi 19 2.4 15 60 11 -70\nSi 20 2.4 12 60 1 -24\nSi 17 2.4 13 60 9 -70\nSi 18 2.4 10 60 5 -75", + "mbid": "mb-log-kvrh-05485", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 6.78 9.01 11.6 90 90 90", + "crystal_text_llm": "6.8 9.0 11.6\n90 90 90\nBa\n0.75 0.48 0.19\nBa\n0.75 0.98 0.31\nBa\n0.25 0.52 0.81\nBa\n0.25 0.02 0.69\nBa\n0.75 0.66 0.59\nBa\n0.75 0.16 0.91\nBa\n0.25 0.34 0.41\nBa\n0.25 0.84 0.09\nSi\n0.75 0.08 0.59\nSi\n0.75 0.58 0.91\nSi\n0.25 0.92 0.41\nSi\n0.25 0.42 0.09\nSi\n0.75 0.30 0.47\nSi\n0.75 0.80 0.03\nSi\n0.25 0.70 0.53\nSi\n0.25 0.20 0.97\nSi\n0.93 0.31 0.65\nSi\n0.57 0.81 0.85\nSi\n0.43 0.69 0.35\nSi\n0.07 0.19 0.15\nSi\n0.07 0.69 0.35\nSi\n0.43 0.19 0.15\nSi\n0.57 0.31 0.65\nSi\n0.93 0.81 0.85", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 21 o o o 0 11 o o o 0 11 + o o 0 18 o o o 0 19 + o o 0 12 o o o 0 13 o o o 0 9 o o - 0 20 + o o 1 18 o o o 1 10 o o o 1 10 + o o 1 21 o + o 1 13 o o o 1 20 + o o 1 19 + + o 1 12 o + o 1 8 o + o 2 16 - o o 2 23 - o o 2 9 - o o 2 9 o o o 2 22 o o o 2 11 o o + 2 15 o o o 2 14 o o o 2 17 o o o 3 23 - - o 3 16 - o o 3 8 - o o 3 8 o o o 3 14 o - o 3 10 o - o 3 17 o - o 3 22 o o o 3 15 o o o 4 22 o o o 4 18 o o o 4 14 o o o 4 14 + o o 4 17 o o o 4 12 o o o 4 16 o o o 4 9 o o o 4 20 + o o 4 8 o + o 4 23 o o o 5 17 o - o 5 22 o o o 5 21 o o + 5 15 o o o 5 15 + o o 5 8 o o o 5 23 o - o 5 13 o - + 5 16 o o o 5 19 + o + 5 9 o o o 6 19 o o o 6 16 - o o 6 12 - o o 6 12 o o o 6 20 o o o 6 21 o o o 6 22 o o o 6 10 o - o 6 18 o o o 6 11 o o o 6 14 o o o 7 13 - o o 7 13 o o o 7 23 - o - 7 20 o o o 7 19 o + o 7 11 o o o 7 17 o o - 7 18 o o o 7 15 o + - 7 21 o + o 7 10 o o o 8 22 o o o 8 12 o o o 8 16 o o o 9 17 o o o 9 23 o o o 9 13 o o + 10 20 o o o 10 18 o o o 10 14 o o o 11 19 o o o 11 15 o o - 11 21 o o o 12 22 o o o 12 16 o o o 13 17 o o - 13 23 o o - 14 20 o o o 14 18 o o o 15 19 o o + 15 21 o o + 16 22 o o o 17 23 o o o 18 20 o o o 19 21 o o o " + }, + { + "local_env": "R-3\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nC (2c) [O]C(=O)[O]\nO (6f) [C]=O", + "composition": "C2CaMgO6", + "cif_symmetrized": "data_CaMg(CO3)2\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 16.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaMg(CO3)2\n_chemical_formula_sum 'Ca3 Mg3 C6 O18'\n_cell_volume 332.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n Mg Mg1 3 -0.0 0.0 0.5 1.0\n C C2 6 0.0 0.0 0.24 1.0\n O O3 18 0.03 0.28 0.24 1.0\n", + "cif_p1": "data_CaMg(CO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 6.09\n_cell_angle_alpha 66.4\n_cell_angle_beta 66.4\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(CO3)2\n_chemical_formula_sum 'Ca1 Mg1 C2 O6'\n_cell_volume 110.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n C C2 1 0.76 0.76 0.73 1.0\n C C3 1 0.24 0.24 0.27 1.0\n O O4 1 0.51 0.72 0.73 1.0\n O O5 1 0.72 0.04 0.73 1.0\n O O6 1 0.04 0.51 0.73 1.0\n O O7 1 0.49 0.28 0.27 1.0\n O O8 1 0.28 0.96 0.27 1.0\n O O9 1 0.96 0.49 0.27 1.0\n", + "zmatrix": "Ca\nMg 1 6.2\nC 2 3.1 1 178\nC 2 3.1 1 2 3 -180\nO 3 1.3 2 34 4 -164\nO 2 2.1 5 89 3 80\nO 2 2.1 5 89 6 89\nO 4 1.3 2 34 7 -168\nO 2 2.1 8 89 7 -91\nO 2 2.1 8 89 9 -89", + "mbid": "mb-log-kvrh-05487", + "atom_sequences": "Ca Mg C C O O O O O O", + "atom_sequences_plusplus": "Ca Mg C C O O O O O O 4.87 4.87 6.09 66 66 60", + "crystal_text_llm": "4.9 4.9 6.1\n66 66 60\nCa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nC\n0.76 0.76 0.73\nC\n0.24 0.24 0.27\nO\n0.51 0.72 0.73\nO\n0.72 0.04 0.73\nO\n0.04 0.51 0.73\nO\n0.49 0.28 0.27\nO\n0.28 0.96 0.27\nO\n0.96 0.49 0.27", + "slices": "Ca Mg C C O O O O O O 0 9 - - o 0 5 - o - 0 7 - o o 0 4 o - - 0 8 o - o 0 6 o o - 1 7 o o o 1 8 o o o 1 6 o o o 1 9 o o o 1 5 o o o 1 4 o o o 2 4 o o o 2 6 + o o 2 5 o + o 3 8 o - o 3 9 - o o 3 7 o o o " + }, + { + "local_env": "Pccn\nO (4c) [Sb]1O[Sb]O[Sb]O[Sb]O1.[O]\nSb (8e) [O][Sb]([O])[O].[O].[O]\nO (8e) [O][Sb]O[Sb].[O][Sb]", + "composition": "O12Sb8", + "cif_symmetrized": "data_Sb2O3\n_symmetry_space_group_name_H-M Pccn\n_cell_length_a 5.19\n_cell_length_b 12.62\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 56\n_chemical_formula_structural Sb2O3\n_chemical_formula_sum 'Sb8 O12'\n_cell_volume 361.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z'\n 4 'x+1/2, y+1/2, -z'\n 5 'x+1/2, -y, -z+1/2'\n 6 '-x+1/2, y, z+1/2'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 8 0.05 0.13 0.82 1.0\n O O1 8 0.15 0.06 0.15 1.0\n O O2 4 0.25 0.25 0.48 1.0\n", + "cif_p1": "data_Sb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.52\n_cell_length_c 12.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2O3\n_chemical_formula_sum 'Sb8 O12'\n_cell_volume 361.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.95 0.82 0.87 1.0\n Sb Sb13 1 0.45 0.68 0.13 1.0\n Sb Sb14 1 0.55 0.82 0.63 1.0\n Sb Sb15 1 0.05 0.68 0.37 1.0\n Sb Sb16 1 0.05 0.18 0.13 1.0\n Sb Sb17 1 0.55 0.32 0.87 1.0\n Sb Sb18 1 0.45 0.18 0.37 1.0\n Sb Sb19 1 0.95 0.32 0.63 1.0\n O O0 1 0.75 0.98 0.75 1.0\n O O1 1 0.25 0.52 0.25 1.0\n O O2 1 0.25 0.02 0.25 1.0\n O O3 1 0.75 0.48 0.75 1.0\n O O4 1 0.85 0.15 0.94 1.0\n O O5 1 0.35 0.35 0.06 1.0\n O O6 1 0.65 0.15 0.56 1.0\n O O7 1 0.15 0.35 0.44 1.0\n O O8 1 0.15 0.85 0.06 1.0\n O O9 1 0.65 0.65 0.94 1.0\n O O10 1 0.35 0.85 0.44 1.0\n O O11 1 0.85 0.65 0.56 1.0\n", + "zmatrix": "Sb\nSb 1 9.8\nSb 1 3.7 2 19\nSb 2 3.7 3 39 1 158\nSb 2 3.4 4 71 3 133\nSb 1 3.4 3 71 4 -5\nSb 4 3.4 5 58 2 -91\nSb 3 3.4 6 58 1 91\nO 3 2.1 1 26 6 148\nO 2 2.1 4 26 5 -32\nO 5 2.1 7 26 10 -180\nO 6 2.1 8 26 3 -32\nO 6 2.0 12 99 1 -77\nO 5 2.0 2 33 10 -154\nO 8 2.0 7 27 12 68\nO 7 2.0 4 33 10 -154\nO 2 2.0 14 93 10 -99\nO 1 2.0 6 33 12 154\nO 4 2.0 3 27 16 -139\nO 3 2.0 8 33 12 154", + "mbid": "mb-log-kvrh-05488", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O 5.19 5.52 12.62 90 90 90", + "crystal_text_llm": "5.2 5.5 12.6\n90 90 90\nSb\n0.95 0.82 0.87\nSb\n0.45 0.68 0.13\nSb\n0.55 0.82 0.63\nSb\n0.05 0.68 0.37\nSb\n0.05 0.18 0.13\nSb\n0.55 0.32 0.87\nSb\n0.45 0.18 0.37\nSb\n0.95 0.32 0.63\nO\n0.75 0.98 0.75\nO\n0.25 0.52 0.25\nO\n0.25 0.02 0.25\nO\n0.75 0.48 0.75\nO\n0.85 0.15 0.94\nO\n0.35 0.35 0.06\nO\n0.65 0.15 0.56\nO\n0.15 0.35 0.44\nO\n0.15 0.85 0.06\nO\n0.65 0.65 0.94\nO\n0.35 0.85 0.44\nO\n0.85 0.65 0.56", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O 0 17 o o o 0 8 o o o 0 12 o + o 1 13 o o o 1 9 o o o 1 16 o o o 2 19 o o o 2 14 o + o 2 8 o o o 3 9 o o o 3 15 o o o 3 18 o o o 4 16 o - o 4 10 o o o 4 13 o o o 5 12 o o o 5 11 o o o 5 17 o o o 6 10 o o o 6 18 o - o 6 15 o o o 7 14 o o o 7 19 o o o 7 11 o o o " + }, + { + "local_env": "Cmcm\nIn (2b) [Sr]1[In][Sr][In]([In][In]1)[In]1[In]2[Sr][In][Sr][In]1[In]2\nPt (2c) [In][In][Pt]12([In])([In][In]1)[In]1[Sr][In]2[Sr]1\nIn (2c) [Sr]1[In][In]2[In]([In]1)[Pt]132[In]2[In][In]3[In]1[In]2\nSr (2c) [Sr][In]1[In]2[In][In][In][Pt@@]34[In]5[Pt@]1([In][In]1[In]2[In]([In]1)[In]4)[In]35\nIn (4f) [Sr][Pt]12([Sr])[In]3[Sr][In]1[Pt@]14[In]2[Pt@@]3([In][In][In]4)[In]1", + "composition": "In8Pt2Sr2", + "cif_symmetrized": "data_SrIn4Pt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.61\n_cell_length_b 17.31\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrIn4Pt\n_chemical_formula_sum 'Sr4 In16 Pt4'\n_cell_volume 608.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.13 0.25 1.0\n In In1 8 0.0 0.32 0.05 1.0\n In In2 4 0.0 0.07 0.75 1.0\n In In3 4 0.0 0.5 0.0 1.0\n Pt Pt4 4 0.0 0.22 0.75 1.0\n", + "cif_p1": "data_SrIn4Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.62\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn4Pt\n_chemical_formula_sum 'Sr2 In8 Pt2'\n_cell_volume 304.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.87 0.25 0.75 1.0\n Sr Sr1 1 0.13 0.75 0.25 1.0\n In In2 1 0.68 0.05 0.37 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.32 0.55 0.63 1.0\n In In5 1 0.32 0.95 0.63 1.0\n In In6 1 0.68 0.45 0.37 1.0\n In In7 1 0.93 0.75 0.87 1.0\n In In8 1 0.07 0.25 0.13 1.0\n In In9 1 0.5 0.0 0.0 1.0\n Pt Pt10 1 0.22 0.25 0.45 1.0\n Pt Pt11 1 0.78 0.75 0.55 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nIn 1 3.6 2 68\nIn 2 3.7 3 53 1 143\nIn 1 3.4 2 29 3 -138\nIn 5 3.1 2 65 1 125\nIn 3 3.1 4 43 5 -28\nIn 6 3.4 5 64 1 -17\nIn 4 3.2 3 47 7 -101\nIn 9 3.2 3 58 4 70\nPt 9 2.7 5 28 3 45\nPt 8 2.7 7 28 6 -45", + "mbid": "mb-log-kvrh-05491", + "atom_sequences": "Sr Sr In In In In In In In In Pt Pt", + "atom_sequences_plusplus": "Sr Sr In In In In In In In In Pt Pt 4.61 7.62 8.96 90 104 90", + "crystal_text_llm": "4.6 7.6 9.0\n90 104 90\nSr\n0.87 0.25 0.75\nSr\n0.13 0.75 0.25\nIn\n0.68 0.05 0.37\nIn\n0.50 0.50 0.00\nIn\n0.32 0.55 0.63\nIn\n0.32 0.95 0.63\nIn\n0.68 0.45 0.37\nIn\n0.93 0.75 0.87\nIn\n0.07 0.25 0.13\nIn\n0.50 0.00 0.00\nPt\n0.22 0.25 0.45\nPt\n0.78 0.75 0.55", + "slices": "Sr Sr In In In In In In In In Pt Pt 0 2 o o o 0 5 o - o 0 5 + - o 0 9 o o + 0 9 + o + 0 10 o o o 0 10 + o o 0 6 o o o 0 4 o o o 0 4 + o o 0 3 o o + 0 3 + o + 0 7 o - o 0 7 o o o 0 8 + o + 1 8 o o o 1 8 o + o 1 3 - o o 1 3 o o o 1 6 - o o 1 6 o o o 1 9 - + o 1 9 o + o 1 7 - o - 1 2 - + o 1 2 o + o 1 11 - o o 1 11 o o o 1 4 o o o 1 5 o o o 2 9 o o o 2 5 o - o 2 5 + - o 2 8 o o o 2 8 + o o 2 10 o o o 2 10 + o o 2 11 o - o 2 6 o o o 3 8 o o o 3 8 + o o 3 4 o o - 3 7 - o - 3 7 o o - 3 9 o o o 3 9 o + o 3 6 o o o 4 10 o o o 4 6 - o o 4 6 o o o 4 11 - o o 4 11 o o o 4 7 - o o 4 7 o o o 4 5 o o o 5 11 - o o 5 11 o o o 5 7 - o o 5 7 o o o 5 10 o + o 5 9 o + + 6 8 o o o 6 8 + o o 6 10 o o o 6 10 + o o 6 11 o o o 7 11 o o o 7 9 o + + 7 9 + + + 8 9 - o o 8 9 o o o 8 10 o o o " + }, + { + "local_env": "P-1\nN (2i) [Ca][Ca][N]([Zr][Ca])([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Zr]1[Ca][Ca]1\nN (2i) [Ca][N]1([Zr])[Ca][Ca]1\nN (2i) [Ca][Zr][N]([Ca])([Ca])[Ca].[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]", + "composition": "Ca8N8Zr2", + "cif_symmetrized": "data_Ca4ZrN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 9.34\n_cell_angle_alpha 84.43\n_cell_angle_beta 70.79\n_cell_angle_gamma 68.53\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Ca4ZrN4\n_chemical_formula_sum 'Ca8 Zr2 N8'\n_cell_volume 311.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.05 0.74 0.43 1.0\n Ca Ca1 2 0.18 0.27 0.2 1.0\n Ca Ca2 2 0.24 0.76 0.01 1.0\n Ca Ca3 2 0.46 0.75 0.59 1.0\n Zr Zr4 2 0.39 0.28 0.77 1.0\n N N5 2 0.19 0.16 0.96 1.0\n N N6 2 0.2 0.49 0.62 1.0\n N N7 2 0.31 0.99 0.38 1.0\n N N8 2 0.42 0.51 0.2 1.0\n", + "cif_p1": "data_Ca4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 9.34\n_cell_angle_alpha 84.43\n_cell_angle_beta 109.21\n_cell_angle_gamma 111.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4ZrN4\n_chemical_formula_sum 'Ca8 Zr2 N8'\n_cell_volume 311.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.82 0.27 0.2 1.0\n Ca Ca1 1 0.18 0.73 0.8 1.0\n Ca Ca2 1 0.24 0.24 0.99 1.0\n Ca Ca3 1 0.76 0.76 0.01 1.0\n Ca Ca4 1 0.05 0.26 0.57 1.0\n Ca Ca5 1 0.95 0.74 0.43 1.0\n Ca Ca6 1 0.54 0.75 0.59 1.0\n Ca Ca7 1 0.46 0.25 0.41 1.0\n Zr Zr8 1 0.61 0.28 0.77 1.0\n Zr Zr9 1 0.39 0.72 0.23 1.0\n N N10 1 0.31 0.01 0.62 1.0\n N N11 1 0.69 0.99 0.38 1.0\n N N12 1 0.81 0.16 0.96 1.0\n N N13 1 0.19 0.84 0.04 1.0\n N N14 1 0.42 0.49 0.8 1.0\n N N15 1 0.58 0.51 0.2 1.0\n N N16 1 0.2 0.51 0.38 1.0\n N N17 1 0.8 0.49 0.62 1.0\n", + "zmatrix": "Ca\nCa 1 9.0\nCa 2 3.4 1 83\nCa 1 3.4 2 83 3 180\nCa 2 3.4 3 66 1 38\nCa 1 3.4 4 66 5 -54\nCa 2 3.3 5 59 6 5\nCa 1 3.3 6 59 5 -5\nZr 8 3.2 5 59 7 70\nZr 7 3.2 6 59 8 -70\nN 9 2.1 5 51 8 -61\nN 10 2.1 6 51 7 61\nN 9 2.1 11 114 3 83\nN 10 2.1 12 114 4 -83\nN 9 2.1 2 4 7 130\nN 10 2.1 1 4 8 -130\nN 10 2.1 5 6 7 -122\nN 9 2.1 6 6 8 122", + "mbid": "mb-log-kvrh-05493", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N 6.16 6.16 9.34 84 109 111", + "crystal_text_llm": "6.2 6.2 9.3\n84 109 111\nCa\n0.82 0.27 0.20\nCa\n0.18 0.73 0.80\nCa\n0.24 0.24 0.99\nCa\n0.76 0.76 0.01\nCa\n0.05 0.26 0.57\nCa\n0.95 0.74 0.43\nCa\n0.54 0.75 0.59\nCa\n0.46 0.25 0.41\nZr\n0.61 0.28 0.77\nZr\n0.39 0.72 0.23\nN\n0.31 0.01 0.62\nN\n0.69 0.99 0.38\nN\n0.81 0.16 0.96\nN\n0.19 0.84 0.04\nN\n0.42 0.49 0.80\nN\n0.58 0.51 0.20\nN\n0.20 0.51 0.38\nN\n0.80 0.49 0.62", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N 0 11 o - o 0 15 o o o 0 12 o o - 0 16 + o o 1 17 - o o 1 13 o o + 1 14 o o o 1 10 o + o 2 12 - o o 2 13 o - + 2 14 o o o 2 15 o o + 3 14 o o - 3 15 o o o 3 12 o + - 3 13 + o o 4 11 - - o 4 17 - o o 4 10 o o o 4 16 o o o 4 14 o o o 5 15 o o o 5 17 o o o 5 11 o o o 5 16 + o o 5 10 + + o 6 16 o o o 6 14 o o o 6 10 o + o 6 17 o o o 6 11 o o o 7 10 o o o 7 16 o o o 7 11 o - o 7 15 o o o 7 17 o o o 8 10 o o o 8 14 o o o 8 12 o o o 8 17 o o o 9 16 o o o 9 13 o o o 9 15 o o o 9 11 o o o " + }, + { + "local_env": "P4_2/mbc\nPb (4d) [O][Pb]([O])([O])[O].[O].[O]\nO (8g) [Pb]O[Pb].[Pb]\nPb (8h) [O][Pb]([O])[O].[O]\nO (8h) [Pb]O[Pb].[Pb].[Pb]", + "composition": "O16Pb12", + "cif_symmetrized": "data_Pb3O4\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 9.04\n_cell_length_b 9.04\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Pb3O4\n_chemical_formula_sum 'Pb12 O16'\n_cell_volume 553.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 8 0.14 0.83 0.5 1.0\n Pb Pb1 4 0.0 0.5 0.25 1.0\n O O2 8 0.09 0.37 0.5 1.0\n O O3 8 0.17 0.67 0.25 1.0\n", + "cif_p1": "data_Pb3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.04\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb3O4\n_chemical_formula_sum 'Pb12 O16'\n_cell_volume 553.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.0 0.5 1.0\n Pb Pb1 1 0.75 0.5 0.0 1.0\n Pb Pb2 1 0.75 0.0 0.5 1.0\n Pb Pb3 1 0.25 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.17 0.14 1.0\n Pb Pb5 1 0.5 0.86 0.17 1.0\n Pb Pb6 1 0.5 0.14 0.83 1.0\n Pb Pb7 1 0.0 0.83 0.86 1.0\n Pb Pb8 1 0.0 0.67 0.36 1.0\n Pb Pb9 1 0.0 0.33 0.64 1.0\n Pb Pb10 1 0.5 0.64 0.67 1.0\n Pb Pb11 1 0.5 0.36 0.33 1.0\n O O12 1 0.25 0.17 0.67 1.0\n O O13 1 0.75 0.33 0.17 1.0\n O O14 1 0.75 0.67 0.83 1.0\n O O15 1 0.25 0.83 0.33 1.0\n O O16 1 0.75 0.83 0.33 1.0\n O O17 1 0.25 0.67 0.83 1.0\n O O18 1 0.25 0.33 0.17 1.0\n O O19 1 0.75 0.17 0.67 1.0\n O O20 1 0.0 0.13 0.41 1.0\n O O21 1 0.5 0.59 0.13 1.0\n O O22 1 0.5 0.41 0.87 1.0\n O O23 1 0.0 0.87 0.59 1.0\n O O24 1 0.0 0.63 0.09 1.0\n O O25 1 0.0 0.37 0.91 1.0\n O O26 1 0.5 0.91 0.63 1.0\n O O27 1 0.5 0.09 0.37 1.0\n", + "zmatrix": "Pb\nPb 1 7.2\nPb 1 3.4 2 62\nPb 2 3.4 1 62 3 180\nPb 4 3.7 1 34 2 145\nPb 4 3.9 2 64 5 131\nPb 1 3.7 3 63 5 -131\nPb 6 7.1 7 52 1 114\nPb 4 3.9 6 64 8 14\nPb 1 3.7 9 35 7 55\nPb 8 4.2 9 59 10 72\nPb 2 3.7 4 63 1 -21\nO 1 2.2 10 34 7 0\nO 2 2.2 12 34 4 -139\nO 11 2.3 7 84 8 107\nO 6 2.3 9 23 11 -63\nO 6 2.3 16 98 11 -18\nO 11 2.3 8 23 15 66\nO 4 2.2 5 34 12 0\nO 3 2.2 7 34 13 118\nO 1 2.2 5 33 10 29\nO 4 2.2 2 41 6 -29\nO 7 2.4 11 26 18 -49\nO 8 2.4 9 26 16 49\nO 4 2.2 9 33 16 -104\nO 10 2.4 13 89 18 -57\nO 11 2.4 18 89 15 -89\nO 1 2.2 3 41 12 29", + "mbid": "mb-log-kvrh-05494", + "atom_sequences": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O 6.78 9.04 9.04 90 90 90", + "crystal_text_llm": "6.8 9.0 9.0\n90 90 90\nPb\n0.25 0.00 0.50\nPb\n0.75 0.50 0.00\nPb\n0.75 0.00 0.50\nPb\n0.25 0.50 0.00\nPb\n0.00 0.17 0.14\nPb\n0.50 0.86 0.17\nPb\n0.50 0.14 0.83\nPb\n0.00 0.83 0.86\nPb\n0.00 0.67 0.36\nPb\n0.00 0.33 0.64\nPb\n0.50 0.64 0.67\nPb\n0.50 0.36 0.33\nO\n0.25 0.17 0.67\nO\n0.75 0.33 0.17\nO\n0.75 0.67 0.83\nO\n0.25 0.83 0.33\nO\n0.75 0.83 0.33\nO\n0.25 0.67 0.83\nO\n0.25 0.33 0.17\nO\n0.75 0.17 0.67\nO\n0.00 0.13 0.41\nO\n0.50 0.59 0.13\nO\n0.50 0.41 0.87\nO\n0.00 0.87 0.59\nO\n0.00 0.63 0.09\nO\n0.00 0.37 0.91\nO\n0.50 0.91 0.63\nO\n0.50 0.09 0.37", + "slices": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O 0 23 o - o 0 20 o o o 0 15 o - o 0 26 o - o 0 27 o o o 0 12 o o o 1 22 o o - 1 21 o o o 1 25 + o - 1 13 o o o 1 14 o o - 1 24 + o o 2 26 o - o 2 27 o o o 2 16 o - o 2 23 + - o 2 20 + o o 2 19 o o o 3 25 o o - 3 24 o o o 3 22 o o - 3 18 o o o 3 17 o o - 3 21 o o o 4 13 - o o 4 20 o o o 4 18 o o o 5 15 o o o 5 21 o o o 5 16 o o o 6 12 o o o 6 19 o o o 6 22 o o o 7 14 - o o 7 17 o o o 7 23 o o o 8 16 - o o 8 24 o o o 8 15 o o o 9 19 - o o 9 12 o o o 9 25 o o o 10 17 o o o 10 26 o o o 10 14 o o o 11 18 o o o 11 13 o o o 11 27 o o o " + }, + { + "local_env": "Pmmn\nV (2a) [O][V](Br)(Br)([O])([O])[O]\nBr (2b) Br[V][V](Br)Br\nO (2b) [V]O[V].[V][V]", + "composition": "Br2O2V2", + "cif_symmetrized": "data_VBrO\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.47\n_cell_length_b 3.85\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural VBrO\n_chemical_formula_sum 'V2 Br2 O2'\n_cell_volume 121.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.6 1.0\n Br Br1 2 0.0 0.5 0.19 1.0\n O O2 2 0.0 0.5 0.54 1.0\n", + "cif_p1": "data_VBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.85\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBrO\n_chemical_formula_sum 'V2 Br2 O2'\n_cell_volume 121.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.75 0.75 0.9 1.0\n V V3 1 0.25 0.25 0.1 1.0\n Br Br4 1 0.25 0.75 0.69 1.0\n Br Br5 1 0.75 0.25 0.31 1.0\n O O0 1 0.75 0.25 0.96 1.0\n O O1 1 0.25 0.75 0.04 1.0\n", + "zmatrix": "V\nV 1 7.7\nBr 1 2.6 2 32\nBr 2 2.6 3 46 1 0\nO 1 2.0 3 102 4 -73\nO 2 2.0 4 102 3 73", + "mbid": "mb-log-kvrh-05500", + "atom_sequences": "V V Br Br O O", + "atom_sequences_plusplus": "V V Br Br O O 3.47 3.85 9.05 90 90 90", + "crystal_text_llm": "3.5 3.9 9.0\n90 90 90\nV\n0.75 0.75 0.90\nV\n0.25 0.25 0.10\nBr\n0.25 0.75 0.69\nBr\n0.75 0.25 0.31\nO\n0.75 0.25 0.96\nO\n0.25 0.75 0.04", + "slices": "V V Br Br O O 0 5 o o + 0 5 + o + 0 4 o o o 0 4 o + o 0 2 + o o 0 2 o o o 1 4 - o - 1 4 o o - 1 5 o - o 1 5 o o o 1 3 o o o 1 3 - o o " + }, + { + "local_env": "Cmc2_1\nN (2a) [Mg][N]([P])([P])[Mg]\nP (2a) [N][P]([N])([N])[N]\nN (4b) [Mg][N]([P])([Mg])[Mg]\nMg (4b) [N][Mg][N].[N].[N].[N]", + "composition": "Mg4N6P2", + "cif_symmetrized": "data_Mg2PN3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 9.78\n_cell_length_b 5.69\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Mg2PN3\n_chemical_formula_sum 'Mg8 P4 N12'\n_cell_volume 265.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.16 0.33 0.97 1.0\n P P1 4 0.0 0.16 0.49 1.0\n N N2 8 0.14 0.3 0.42 1.0\n N N3 4 0.0 0.11 0.84 1.0\n", + "cif_p1": "data_Mg2PN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 119.61\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2PN3\n_chemical_formula_sum 'Mg4 P2 N6'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.47 0.83 0.5 1.0\n Mg Mg7 1 0.47 0.5 0.83 1.0\n Mg Mg8 1 0.97 0.17 0.5 1.0\n Mg Mg9 1 0.97 0.5 0.17 1.0\n P P10 1 0.49 0.16 0.16 1.0\n P P11 1 0.99 0.84 0.84 1.0\n N N0 1 0.34 0.89 0.89 1.0\n N N1 1 0.84 0.11 0.11 1.0\n N N2 1 0.42 0.16 0.44 1.0\n N N3 1 0.92 0.84 0.56 1.0\n N N4 1 0.42 0.44 0.16 1.0\n N N5 1 0.92 0.56 0.84 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 2 3.0 1 90\nMg 1 3.0 3 46 2 180\nP 4 3.0 3 57 1 -62\nP 2 3.1 1 59 3 60\nN 2 2.1 1 42 6 94\nN 5 1.7 3 45 4 50\nN 5 1.6 2 32 3 89\nN 6 1.6 4 32 1 -49\nN 5 1.6 1 32 4 -89\nN 6 1.6 3 32 2 49", + "mbid": "mb-log-kvrh-05504", + "atom_sequences": "Mg Mg Mg Mg P P N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg P P N N N N N N 4.76 5.66 5.66 119 90 90", + "crystal_text_llm": "4.8 5.7 5.7\n119 90 90\nMg\n0.47 0.83 0.50\nMg\n0.47 0.50 0.83\nMg\n0.97 0.17 0.50\nMg\n0.97 0.50 0.17\nP\n0.49 0.16 0.16\nP\n0.99 0.84 0.84\nN\n0.34 0.89 0.89\nN\n0.84 0.11 0.11\nN\n0.42 0.16 0.44\nN\n0.92 0.84 0.56\nN\n0.42 0.44 0.16\nN\n0.92 0.56 0.84", + "slices": "Mg Mg Mg Mg P P N N N N N N 0 10 o o o 0 8 o + o 0 6 o o o 0 9 o o o 1 8 o o o 1 10 o o + 1 6 o o o 1 11 o o o 2 7 o o o 2 9 o - o 2 11 o o o 2 8 + o o 3 7 o o o 3 11 o o - 3 9 o o o 3 10 + o o 4 6 o - - 4 10 o o o 4 8 o o o 4 7 o o o 5 9 o o o 5 11 o o o 5 7 o + + 5 6 + o o " + }, + { + "local_env": "Ibam\nSi (2b) [P][Si]([P])([P])[P]\nCs (4j) [Cs][P][Si]1[P][Si]([P]1)[P].[Cs][P][Cs].[Cs][P][Cs]\nP (4j) [Si][P][Si]", + "composition": "Cs4P4Si2", + "cif_symmetrized": "data_Cs2SiP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 7.68\n_cell_length_b 14.37\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Cs2SiP2\n_chemical_formula_sum 'Cs8 Si4 P8'\n_cell_volume 687.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.17 0.15 0.5 1.0\n Si Si1 4 0.0 0.5 0.25 1.0\n P P2 8 0.15 0.41 0.5 1.0\n", + "cif_p1": "data_Cs2SiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23\n_cell_length_b 7.68\n_cell_length_c 8.72\n_cell_angle_alpha 116.12\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SiP2\n_chemical_formula_sum 'Cs4 Si2 P4'\n_cell_volume 343.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.15 0.97 0.29 1.0\n Cs Cs7 1 0.85 0.03 0.71 1.0\n Cs Cs8 1 0.35 0.68 0.71 1.0\n Cs Cs9 1 0.65 0.32 0.29 1.0\n Si Si0 1 0.75 0.5 0.0 1.0\n Si Si1 1 0.25 0.5 0.0 1.0\n P P2 1 0.59 0.73 0.17 1.0\n P P3 1 0.91 0.56 0.83 1.0\n P P4 1 0.09 0.44 0.17 1.0\n P P5 1 0.41 0.27 0.83 1.0\n", + "zmatrix": "Cs\nCs 1 9.9\nCs 1 4.9 2 26\nCs 3 4.5 2 54 1 0\nSi 4 3.6 1 69 3 -163\nSi 5 3.1 4 65 1 -36\nP 5 2.3 6 47 1 8\nP 3 3.5 2 37 4 -80\nP 6 2.3 4 69 1 -64\nP 2 3.5 3 37 8 132", + "mbid": "mb-log-kvrh-05507", + "atom_sequences": "Cs Cs Cs Cs Si Si P P P P", + "atom_sequences_plusplus": "Cs Cs Cs Cs Si Si P P P P 6.23 7.68 8.72 116 110 90", + "crystal_text_llm": "6.2 7.7 8.7\n116 110 89\nCs\n0.15 0.97 0.29\nCs\n0.85 0.03 0.71\nCs\n0.35 0.68 0.71\nCs\n0.65 0.32 0.29\nSi\n0.75 0.50 0.00\nSi\n0.25 0.50 0.00\nP\n0.59 0.73 0.17\nP\n0.91 0.56 0.83\nP\n0.09 0.44 0.17\nP\n0.41 0.27 0.83", + "slices": "Cs Cs Cs Cs Si Si P P P P 0 4 - o o 0 7 - o - 0 6 - o o 0 6 o o o 0 8 o + o 0 8 o o o 0 3 - + o 0 3 o + o 0 5 o o o 0 9 o + o 1 6 o - o 1 2 o - o 1 2 + - o 1 7 o o o 1 7 o - o 1 4 o o + 1 9 o o o 1 9 + o o 1 8 + o + 1 5 + o + 2 8 o o o 2 5 o o + 2 7 - o o 2 7 o o o 2 9 o + o 2 9 o o o 2 4 o o + 2 6 o o + 3 9 o o - 3 8 o o o 3 8 + o o 3 6 o o o 3 6 o - o 3 5 o o o 3 4 o o o 3 7 o o o 4 9 o o - 4 6 o o o 4 8 + o o 4 7 o o - 5 8 o o o 5 7 - o - 5 9 o o - 5 6 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Ca][Si@]12[Ca][Si]([Ca]1)[Si]2([Li])([Li])([Li])[Ca]\nSi (4c) [Ca][Si]1[Ca][Si@]([Si]1([Li])([Ca])[Ca])([Li])[Ca]\nLi (4c) [Li][Si]1[Ca][Si][Ca]1.[Li][Si][Si][Si][Li]\nCa (4c) [Si]1[Si][Si][Ca]1.[Li][Si][Si][Si][Li].[Li][Si][Si][Si][Li]", + "composition": "Ca4Li4Si8", + "cif_symmetrized": "data_LiCaSi2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.93\n_cell_length_b 3.81\n_cell_length_c 10.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LiCaSi2\n_chemical_formula_sum 'Li4 Ca4 Si8'\n_cell_volume 322.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.75 0.61 1.0\n Ca Ca1 4 0.14 0.25 0.86 1.0\n Si Si2 4 0.17 0.25 0.17 1.0\n Si Si3 4 0.23 0.25 0.57 1.0\n", + "cif_p1": "data_LiCaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 7.93\n_cell_length_c 10.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaSi2\n_chemical_formula_sum 'Li4 Ca4 Si8'\n_cell_volume 322.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.61 1.0\n Li Li1 1 0.25 0.5 0.89 1.0\n Li Li2 1 0.75 0.5 0.11 1.0\n Li Li3 1 0.75 0.0 0.39 1.0\n Ca Ca4 1 0.75 0.36 0.64 1.0\n Ca Ca5 1 0.25 0.14 0.14 1.0\n Ca Ca6 1 0.75 0.86 0.86 1.0\n Ca Ca7 1 0.25 0.64 0.36 1.0\n Si Si8 1 0.25 0.67 0.67 1.0\n Si Si9 1 0.25 0.17 0.83 1.0\n Si Si10 1 0.75 0.27 0.93 1.0\n Si Si11 1 0.25 0.23 0.43 1.0\n Si Si12 1 0.75 0.33 0.33 1.0\n Si Si13 1 0.75 0.77 0.57 1.0\n Si Si14 1 0.25 0.73 0.07 1.0\n Si Si15 1 0.75 0.83 0.17 1.0\n", + "zmatrix": "Li\nLi 1 4.9\nLi 1 6.9 2 90\nLi 3 4.9 2 54 1 180\nCa 2 3.5 4 22 1 -55\nCa 4 3.5 3 45 5 129\nCa 1 3.5 2 45 5 -94\nCa 3 3.5 1 22 5 69\nSi 2 2.6 1 23 5 -34\nSi 2 2.7 5 61 9 135\nSi 10 2.4 2 63 5 76\nSi 4 2.7 5 52 6 -30\nSi 12 2.4 3 28 4 47\nSi 9 2.4 1 63 8 65\nSi 3 2.7 8 62 13 165\nSi 15 2.4 3 65 8 73", + "mbid": "mb-log-kvrh-05514", + "atom_sequences": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si 3.81 7.93 10.67 90 90 90", + "crystal_text_llm": "3.8 7.9 10.7\n90 90 90\nLi\n0.25 1.00 0.61\nLi\n0.25 0.50 0.89\nLi\n0.75 0.50 0.11\nLi\n0.75 0.00 0.39\nCa\n0.75 0.36 0.64\nCa\n0.25 0.14 0.14\nCa\n0.75 0.86 0.86\nCa\n0.25 0.64 0.36\nSi\n0.25 0.67 0.67\nSi\n0.25 0.17 0.83\nSi\n0.75 0.27 0.93\nSi\n0.25 0.23 0.43\nSi\n0.75 0.33 0.33\nSi\n0.75 0.77 0.57\nSi\n0.25 0.73 0.07\nSi\n0.75 0.83 0.17", + "slices": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si 0 13 - o o 0 13 o o o 0 3 - + o 0 3 o + o 0 8 o o o 0 11 o + o 0 9 o + o 0 4 o + o 0 4 - + o 0 6 o o o 0 6 - o o 1 10 - o o 1 10 o o o 1 2 - o + 1 2 o o + 1 9 o o o 1 8 o o o 1 14 o o + 1 4 o o o 1 4 - o o 1 6 o o o 1 6 - o o 2 14 o o o 2 14 + o o 2 10 o o - 2 12 o o o 2 15 o o o 2 5 + o o 2 5 o o o 2 7 + o o 2 7 o o o 3 11 o o o 3 11 + o o 3 15 o - o 3 13 o - o 3 12 o o o 3 5 + o o 3 5 o o o 3 7 + - o 3 7 o - o 4 11 o o o 4 11 + o o 4 9 o o o 4 9 + o o 4 8 o o o 4 8 + o o 4 4 + o o 4 12 o o o 4 10 o o o 4 13 o o o 5 15 - - o 5 15 o - o 5 10 - o - 5 10 o o - 5 12 - o o 5 12 o o o 5 5 + o o 5 14 o - o 5 9 o o - 5 11 o o o 6 8 o o o 6 8 + o o 6 14 o o + 6 14 + o + 6 9 o + o 6 9 + + o 6 6 + o o 6 13 o o o 6 15 o o + 6 10 o + o 7 12 - o o 7 12 o o o 7 15 - o o 7 15 o o o 7 13 - o o 7 13 o o o 7 7 + o o 7 11 o o o 7 14 o o o 7 8 o o o 8 13 - o o 8 13 o o o 9 10 - o o 9 10 o o o 11 12 - o o 11 12 o o o 14 15 - o o 14 15 o o o " + }, + { + "local_env": "I4/mmm\nCa (2c) [Ca][Bi]1[Ca][Bi]([Ca]1)[Ca][Bi]1[Ca][Bi]([Ca]1)[Ca].[Ca].[Ca]\nCa (2e) [Bi][Ca][Bi]1[Ca][Bi][Ca][Bi][Ca][Bi][Ca]1\nBi (2e) [Ca][Ca][Ca][Bi]([Ca][Ca])[Ca].[Ca].[Ca].[Ca]", + "composition": "Bi2Ca4", + "cif_symmetrized": "data_Ca2Bi\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca2Bi\n_chemical_formula_sum 'Ca8 Bi4'\n_cell_volume 404.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.33 1.0\n Ca Ca1 4 0.0 0.5 0.0 1.0\n Bi Bi2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Ca2Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 9.16\n_cell_angle_alpha 105.46\n_cell_angle_beta 105.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Bi\n_chemical_formula_sum 'Ca4 Bi2'\n_cell_volume 202.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.67 0.35 1.0\n Ca Ca1 1 0.5 0.0 0.0 1.0\n Ca Ca2 1 0.33 0.33 0.65 1.0\n Ca Ca3 1 0.0 0.5 0.0 1.0\n Bi Bi4 1 0.14 0.14 0.27 1.0\n Bi Bi5 1 0.86 0.86 0.73 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 1 4.3 2 96\nCa 2 3.5 1 63 3 93\nBi 3 3.2 2 24 4 48\nBi 1 3.2 3 53 5 180", + "mbid": "mb-log-kvrh-05527", + "atom_sequences": "Ca Ca Ca Ca Bi Bi", + "atom_sequences_plusplus": "Ca Ca Ca Ca Bi Bi 4.88 4.88 9.16 105 105 90", + "crystal_text_llm": "4.9 4.9 9.2\n105 105 90\nCa\n0.67 0.67 0.35\nCa\n0.50 0.00 0.00\nCa\n0.33 0.33 0.65\nCa\n0.00 0.50 0.00\nBi\n0.14 0.14 0.27\nBi\n0.86 0.86 0.73", + "slices": "Ca Ca Ca Ca Bi Bi 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 2 o - - 1 2 o o - 1 5 - - - 1 5 o - - 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 2 4 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 3 o o + 2 3 + o + 3 5 - - - 3 5 - o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/nmm\nMg (2a) [Ba][Pb@]12[Mg][Pb@@]3([Ba])[Mg][Pb@@]4([Mg]2)[Ba][Pb@]([Mg]1)([Mg]3)[Ba]4\nPb (2b) [Ba][Pb]1([Ba])[Mg][Pb][Mg][Pb][Mg]1.[Ba][Pb]1[Mg][Pb][Ba]1\nPb (2c) [Ba][Mg][Pb]([Mg])([Mg])[Mg].[Mg].[Ba].[Ba].[Ba]\nMg (2c) [Pb][Ba][Pb][Ba][Pb@]12[Mg][Pb]([Ba]1)[Ba]2.[Pb]\nBa (2c) [Pb][Mg][Pb]1[Mg][Pb]([Mg][Pb])[Mg][Pb]2=[Mg][Pb](=[Mg][Pb]=[Mg]2)[Mg]1.[Ba].[Pb]", + "composition": "Ba2Mg4Pb4", + "cif_symmetrized": "data_Ba(MgPb)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Ba(MgPb)2\n_chemical_formula_sum 'Ba2 Mg4 Pb4'\n_cell_volume 314.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.75 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Mg Mg2 2 0.0 0.5 0.36 1.0\n Pb Pb3 2 0.0 0.0 0.5 1.0\n Pb Pb4 2 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Ba(MgPb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MgPb)2\n_chemical_formula_sum 'Ba2 Mg4 Pb4'\n_cell_volume 314.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.75 0.75 1.0\n Ba Ba1 1 0.25 0.25 0.25 1.0\n Mg Mg2 1 0.25 0.25 0.64 1.0\n Mg Mg3 1 0.75 0.75 0.36 1.0\n Mg Mg4 1 0.25 0.75 0.0 1.0\n Mg Mg5 1 0.75 0.25 0.0 1.0\n Pb Pb6 1 0.25 0.25 0.87 1.0\n Pb Pb7 1 0.75 0.75 0.13 1.0\n Pb Pb8 1 0.75 0.25 0.5 1.0\n Pb Pb9 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nMg 1 3.8 2 39\nMg 2 3.8 1 39 3 -180\nMg 2 4.0 4 83 3 154\nMg 5 3.6 2 64 4 86\nPb 3 2.9 1 69 4 180\nPb 4 2.9 5 29 6 49\nPb 4 3.0 3 36 2 -90\nPb 4 3.0 3 36 9 180", + "mbid": "mb-log-kvrh-05528", + "atom_sequences": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb", + "atom_sequences_plusplus": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb 5.03 5.03 12.44 90 90 90", + "crystal_text_llm": "5.0 5.0 12.4\n90 90 90\nBa\n0.75 0.75 0.75\nBa\n0.25 0.25 0.25\nMg\n0.25 0.25 0.64\nMg\n0.75 0.75 0.36\nMg\n0.25 0.75 0.00\nMg\n0.75 0.25 0.00\nPb\n0.25 0.25 0.87\nPb\n0.75 0.75 0.13\nPb\n0.75 0.25 0.50\nPb\n0.25 0.75 0.50", + "slices": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 9 o o o 0 9 + o o 0 4 o o + 0 4 + o + 0 8 o o o 0 8 o + o 0 5 o o + 0 5 o + + 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 o - o 1 4 o o o 1 9 o - o 1 9 o o o 2 8 - o o 2 8 o o o 2 9 o - o 2 9 o o o 2 6 o o o 3 9 o o o 3 9 + o o 3 8 o o o 3 8 o + o 3 7 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 7 - o o 4 7 o o o 4 6 o o - 4 6 o + - 5 6 o o - 5 6 + o - 5 7 o - o 5 7 o o o 8 9 o - o 8 9 o o o 8 9 + - o 8 9 + o o " + }, + { + "local_env": "P2_1/m\nTi (2e) [S][Ti]12([S])(SS2)SS1.[S].[S]\nS (2e) [S][Ti]12([S])S[Ti@@]34[S@@]52[Ti@]3(S1)S[Ti]5(S4)([S])[S]\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23", + "composition": "S6Ti2", + "cif_symmetrized": "data_TiS3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.03\n_cell_length_b 3.42\n_cell_length_c 9.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 162.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.28 0.75 0.64 1.0\n S S1 2 0.1 0.25 0.8 1.0\n S S2 2 0.24 0.25 0.45 1.0\n S S3 2 0.49 0.75 0.2 1.0\n", + "cif_p1": "data_TiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 9.52\n_cell_angle_alpha 84.23\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 162.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.25 0.72 0.64 1.0\n Ti Ti7 1 0.75 0.28 0.36 1.0\n S S0 1 0.25 0.1 0.2 1.0\n S S1 1 0.75 0.9 0.8 1.0\n S S2 1 0.75 0.76 0.45 1.0\n S S3 1 0.25 0.24 0.55 1.0\n S S4 1 0.75 0.49 0.8 1.0\n S S5 1 0.25 0.51 0.2 1.0\n", + "zmatrix": "Ti\nTi 1 4.0\nS 2 2.5 1 111\nS 1 2.5 2 111 3 -180\nS 1 2.5 2 40 4 58\nS 2 2.5 1 40 5 -180\nS 4 2.0 1 66 6 -18\nS 3 2.0 2 66 5 18", + "mbid": "mb-log-kvrh-05538", + "atom_sequences": "Ti Ti S S S S S S", + "atom_sequences_plusplus": "Ti Ti S S S S S S 3.42 5.03 9.52 84 90 90", + "crystal_text_llm": "3.4 5.0 9.5\n84 90 90\nTi\n0.25 0.72 0.64\nTi\n0.75 0.28 0.36\nS\n0.25 0.10 0.20\nS\n0.75 0.90 0.80\nS\n0.75 0.76 0.45\nS\n0.25 0.24 0.55\nS\n0.75 0.49 0.80\nS\n0.25 0.51 0.20", + "slices": "Ti Ti S S S S S S 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 5 o o o 0 5 o + o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o - o 1 4 o o o 2 7 o o o 3 6 o o o " + }, + { + "local_env": "P4/mbm\nIn (2a) [In]12[Ge@@]34[Ce]5[Ce@@]63[Ge@@]31[Ce]1[Ce@]74[Ge@]42[Ce@]27[Ce]1[Ge@]12[Ce@@]63[Ce@]541\nGe (4g) [In]12[Ce@@]34[Ge@]51[In]1[Ce]6[Ce]782[Ce]3[Ce@]24[Ge@@]57[Ce]1682\nCe (4h) [In]1[Ge]2[In][Ge]3[Ge]1[Ce]1423[Ge]2[In][Ge]4[Ge]1[In]2", + "composition": "Ce4Ge4In2", + "cif_symmetrized": "data_Ce2InGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Ce2InGe2\n_chemical_formula_sum 'Ce4 In2 Ge4'\n_cell_volume 245.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.18 0.68 0.5 1.0\n In In1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Ce2InGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 7.5\n_cell_length_c 7.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2InGe2\n_chemical_formula_sum 'Ce4 In2 Ge4'\n_cell_volume 245.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.82 0.32 1.0\n Ce Ce1 1 0.5 0.68 0.82 1.0\n Ce Ce2 1 0.5 0.32 0.18 1.0\n Ce Ce3 1 0.5 0.18 0.68 1.0\n In In4 1 0.0 0.0 0.0 1.0\n In In5 1 0.0 0.5 0.5 1.0\n Ge Ge6 1 0.0 0.88 0.62 1.0\n Ge Ge7 1 0.0 0.12 0.38 1.0\n Ge Ge8 1 0.0 0.38 0.88 1.0\n Ge Ge9 1 0.0 0.62 0.12 1.0\n", + "zmatrix": "Ce\nCe 1 3.9\nCe 1 3.9 2 90\nCe 3 3.9 2 45 1 180\nIn 3 3.5 4 101 1 -141\nIn 1 3.5 2 56 3 48\nGe 6 3.0 2 55 1 -65\nGe 5 3.0 6 28 3 109\nGe 6 3.0 4 55 2 -65\nGe 6 3.0 1 55 3 -65", + "mbid": "mb-log-kvrh-05550", + "atom_sequences": "Ce Ce Ce Ce In In Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ce Ce Ce Ce In In Ge Ge Ge Ge 4.37 7.5 7.5 90 90 90", + "crystal_text_llm": "4.4 7.5 7.5\n90 90 90\nCe\n0.50 0.82 0.32\nCe\n0.50 0.68 0.82\nCe\n0.50 0.32 0.18\nCe\n0.50 0.18 0.68\nIn\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nGe\n0.00 0.88 0.62\nGe\n0.00 0.12 0.38\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12", + "slices": "Ce Ce Ce Ce In In Ge Ge Ge Ge 0 9 o o o 0 9 + o o 0 5 o o o 0 5 + o o 0 4 o + o 0 4 + + o 0 7 o + o 0 7 + + o 0 6 o o o 0 6 + o o 0 3 o + o 1 5 o o o 1 5 + o o 1 9 o o + 1 9 + o + 1 8 o o o 1 8 + o o 1 6 o o o 1 6 + o o 1 4 o + + 1 4 + + + 1 2 o o + 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 8 o o - 2 8 + o - 2 5 o o o 2 5 + o o 3 7 o o o 3 7 + o o 3 6 o - o 3 6 + - o 3 4 o o + 3 4 + o + 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 4 6 o - - 4 9 o - o 4 8 o o - 4 7 o o o 5 7 o o o 5 8 o o o 5 9 o o o 5 6 o o o 6 7 o + o 8 9 o o + " + }, + { + "local_env": "P6_3/mmc\nHf (2d) [Hf]1234[Hf]567[Hf]891[Hf]1%1045[Hf]45%11[Hf@@]%122[Hf@@]34[Hf@@]27[Hf@@]36[Hf@@]48[Hf@@]9%12[Hf]154[Hf]%10%1123", + "composition": "Hf2", + "cif_symmetrized": "data_Hf\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf2\n_cell_volume 44.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf2\n_cell_volume 44.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.25 1.0\n Hf Hf1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 3.1", + "mbid": "mb-log-kvrh-05587", + "atom_sequences": "Hf Hf", + "atom_sequences_plusplus": "Hf Hf 3.2 3.2 5.08 90 90 120", + "crystal_text_llm": "3.2 3.2 5.1\n90 90 119\nHf\n0.67 0.33 0.25\nHf\n0.33 0.67 0.75", + "slices": "Hf Hf 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nIn (2c) Br[In].[Br].[Br].[Br].[Br].[Br].[Br].[In].[In]\nBr (2c) Br[In].[In].[In].[In].[In].[In].[In]", + "composition": "Br2In2", + "cif_symmetrized": "data_InBr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.61\n_cell_length_b 12.62\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural InBr\n_chemical_formula_sum 'In4 Br4'\n_cell_volume 273.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.39 0.25 1.0\n Br Br1 4 0.0 0.15 0.25 1.0\n", + "cif_p1": "data_InBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.69\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBr\n_chemical_formula_sum 'In2 Br2'\n_cell_volume 136.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In2 1 0.61 0.25 0.22 1.0\n In In3 1 0.39 0.75 0.78 1.0\n Br Br0 1 0.85 0.25 0.7 1.0\n Br Br1 1 0.15 0.75 0.3 1.0\n", + "zmatrix": "In\nIn 1 4.8\nBr 1 3.1 2 43\nBr 2 3.1 1 43 3 180", + "mbid": "mb-log-kvrh-05590", + "atom_sequences": "In In Br Br", + "atom_sequences_plusplus": "In In Br Br 4.61 4.69 6.72 90 110 90", + "crystal_text_llm": "4.6 4.7 6.7\n90 110 90\nIn\n0.61 0.25 0.22\nIn\n0.39 0.75 0.78\nBr\n0.85 0.25 0.70\nBr\n0.15 0.75 0.30", + "slices": "In In Br Br 0 1 o - - 0 1 o o - 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nTc (2c) [Tc]1234[Tc]567[Tc]891[Tc]1%1045[Tc]45%11[Tc@@]%122[Tc@]34[Tc@@]27[Tc@@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123", + "composition": "Tc2", + "cif_symmetrized": "data_Tc\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc2\n_cell_volume 29.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc2\n_cell_volume 29.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.33 0.67 0.25 1.0\n Tc Tc1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 2.7", + "mbid": "mb-log-kvrh-05608", + "atom_sequences": "Tc Tc", + "atom_sequences_plusplus": "Tc Tc 2.76 2.76 4.42 90 90 120", + "crystal_text_llm": "2.8 2.8 4.4\n90 90 120\nTc\n0.33 0.67 0.25\nTc\n0.67 0.33 0.75", + "slices": "Tc Tc 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nTi (2c) [N][Ti]([Zn])([N])([N])[N]\nTi (2c) [N][Ti]([Zn])([Zn])([Zn])([Zn])[N]\nN (2c) [Ti]1[Ti@]23[Ti][Ti@@]41[N@]3([Ti]2)[Ti]4\nZn (2c) [Zn]12[Ti]345[Zn]678[Ti@@]91[Zn]1%10%11[Ti@@]%122[Ti]2%133[Ti]346[Zn]5712[Ti]%11%12%13[Zn]3[Ti@]89%10", + "composition": "N2Ti4Zn2", + "cif_symmetrized": "data_Ti2ZnN\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.99\n_cell_length_b 16.44\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ti2ZnN\n_chemical_formula_sum 'Ti8 Zn4 N4'\n_cell_volume 205.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.21 0.25 1.0\n Ti Ti1 4 0.0 0.39 0.25 1.0\n Zn Zn2 4 0.0 0.04 0.25 1.0\n N N3 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_Ti2ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 159.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2ZnN\n_chemical_formula_sum 'Ti4 Zn2 N2'\n_cell_volume 102.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.79 0.21 0.25 1.0\n Ti Ti1 1 0.21 0.79 0.75 1.0\n Ti Ti2 1 0.61 0.39 0.25 1.0\n Ti Ti3 1 0.39 0.61 0.75 1.0\n Zn Zn4 1 0.96 0.04 0.25 1.0\n Zn Zn5 1 0.04 0.96 0.75 1.0\n N N6 1 0.2 0.8 0.25 1.0\n N N7 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 9.7\nTi 1 2.9 2 12\nTi 2 2.9 3 18 1 0\nZn 1 2.8 3 180 4 90\nZn 2 2.8 4 180 3 90\nN 2 2.1 6 85 4 90\nN 1 2.1 5 85 3 90", + "mbid": "mb-log-kvrh-05636", + "atom_sequences": "Ti Ti Ti Ti Zn Zn N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn N N 8.35 8.35 4.19 90 90 159", + "crystal_text_llm": "8.4 8.4 4.2\n90 90 159\nTi\n0.79 0.21 0.25\nTi\n0.21 0.79 0.75\nTi\n0.61 0.39 0.25\nTi\n0.39 0.61 0.75\nZn\n0.96 0.04 0.25\nZn\n0.04 0.96 0.75\nN\n0.20 0.80 0.25\nN\n0.80 0.20 0.75", + "slices": "Ti Ti Ti Ti Zn Zn N N 0 6 o - o 0 6 + o o 0 7 o o - 0 7 o o o 0 4 o o o 1 6 o o o 1 6 o o + 1 7 - o o 1 7 o + o 1 5 o o o 2 6 o - o 2 6 + o o 2 4 o + o 2 4 - o o 2 5 + o o 2 5 + o - 2 5 o - o 2 5 o - - 3 7 - o o 3 7 o + o 3 4 o + + 3 4 o + o 3 4 - o + 3 4 - o o 3 5 + o o 3 5 o - o 4 4 + + o 4 5 + - - 4 5 + - o 5 5 + + o " + }, + { + "local_env": "P6/mmm\nTi (1a) [U]12[U]3[U@@]45[U@@]61[U]178[Ti]9%10%116[U]6%122[U]2%133[Ti]31%10%12[U]147[Ti]4523[U@@]2%13[U@]96[U@@]8%11[U@@]142\nU (2d) [Ti]1234[U@]56[U]7892[U]2%103[Ti@]31[U]147[Ti@]45[U]579[Ti@]62[Ti@]%105[U@@]83[Ti@@]147", + "composition": "TiU2", + "cif_symmetrized": "data_U2Ti\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 2.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural U2Ti\n_chemical_formula_sum 'U2 Ti1'\n_cell_volume 55.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 120.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ti\n_chemical_formula_sum 'U2 Ti1'\n_cell_volume 55.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5 0.33 0.67 1.0\n U U1 1 0.5 0.67 0.33 1.0\n Ti Ti2 1 0.0 1.0 0.0 1.0\n", + "zmatrix": "U\nU 1 2.8\nTi 2 3.1 1 153", + "mbid": "mb-log-kvrh-05715", + "atom_sequences": "U U Ti", + "atom_sequences_plusplus": "U U Ti 2.8 4.79 4.79 120 90 90", + "crystal_text_llm": "2.8 4.8 4.8\n120 90 90\nU\n0.50 0.33 0.67\nU\n0.50 0.67 0.33\nTi\n0.00 1.00 0.00", + "slices": "U U Ti 0 2 o - o 0 2 o - + 0 2 o o + 0 2 + - o 0 2 + - + 0 2 + o + 0 0 + o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o - o 1 2 o o o 1 2 o o + 1 2 + - o 1 2 + o o 1 2 + o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I-42d\nCu (2a) [S][Cu]([S])([S])[S]\nGa (2b) [S][Ga]([S])[S].[S]\nS (4d) [Cu]S([Ga])([Ga])[Cu]", + "composition": "Cu2Ga2S4", + "cif_symmetrized": "data_GaCuS2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 10.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural GaCuS2\n_chemical_formula_sum 'Ga4 Cu4 S8'\n_cell_volume 306.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n S S2 8 0.25 0.75 0.12 1.0\n", + "cif_p1": "data_GaCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.53\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuS2\n_chemical_formula_sum 'Ga2 Cu2 S4'\n_cell_volume 153.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n S S4 1 0.12 0.63 0.75 1.0\n S S5 1 0.62 0.12 0.75 1.0\n S S6 1 0.37 0.38 0.25 1.0\n S S7 1 0.88 0.88 0.25 1.0\n", + "zmatrix": "Ga\nGa 1 3.8\nCu 2 3.8 1 60\nCu 1 3.8 3 60 2 -71\nS 3 2.3 4 90 1 -90\nS 1 2.3 5 59 4 -106\nS 4 2.3 3 35 1 -35\nS 2 2.3 7 110 1 -60", + "mbid": "mb-log-kvrh-05732", + "atom_sequences": "Ga Ga Cu Cu S S S S", + "atom_sequences_plusplus": "Ga Ga Cu Cu S S S S 5.37 5.37 6.53 114 114 90", + "crystal_text_llm": "5.4 5.4 6.5\n114 114 90\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nCu\n0.00 0.00 0.00\nS\n0.12 0.63 0.75\nS\n0.62 0.12 0.75\nS\n0.37 0.38 0.25\nS\n0.88 0.88 0.25", + "slices": "Ga Ga Cu Cu S S S S 0 5 o o o 0 6 o o o 0 7 o - o 0 4 + o o 1 6 o o o 1 4 o o - 1 5 o o - 1 7 o o o 2 4 o o o 2 7 - o o 2 6 o o o 2 5 o + o 3 7 - - o 3 5 - o - 3 4 o - - 3 6 o o o " + }, + { + "local_env": "I4_122\nCd (2a) [As][Cd]([As])([As])[As]\nAs (4f) [As][As]([Cd])[As].[Cd]", + "composition": "As4Cd2", + "cif_symmetrized": "data_CdAs2\n_symmetry_space_group_name_H-M I4_122\n_cell_length_a 8.16\n_cell_length_b 8.16\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 98\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd4 As8'\n_cell_volume 317.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 'x+1/2, -y, -z+3/4'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 '-x, y+1/2, -z+1/4'\n 16 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n As As1 8 0.06 0.25 0.62 1.0\n", + "cif_p1": "data_CdAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 6.24\n_cell_length_c 6.24\n_cell_angle_alpha 81.61\n_cell_angle_beta 67.54\n_cell_angle_gamma 67.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd2 As4'\n_cell_volume 158.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.5 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n As As0 1 0.69 0.19 0.69 1.0\n As As1 1 0.62 0.81 0.69 1.0\n As As2 1 0.56 0.81 0.31 1.0\n As As3 1 0.12 0.19 0.31 1.0\n", + "zmatrix": "Cd\nCd 1 5.4\nAs 1 2.8 2 107\nAs 1 3.6 3 71 2 -163\nAs 4 2.5 1 49 3 128\nAs 2 2.8 1 11 3 39", + "mbid": "mb-log-kvrh-05741", + "atom_sequences": "Cd Cd As As As As", + "atom_sequences_plusplus": "Cd Cd As As As As 4.77 6.24 6.24 81 67 67", + "crystal_text_llm": "4.8 6.2 6.2\n81 67 67\nCd\n0.25 0.50 0.50\nCd\n0.00 0.00 0.00\nAs\n0.69 0.19 0.69\nAs\n0.62 0.81 0.69\nAs\n0.56 0.81 0.31\nAs\n0.12 0.19 0.31", + "slices": "Cd Cd As As As As 0 5 o o o 0 3 - o o 0 2 o o o 0 4 o o o 1 4 - - o 1 2 - o - 1 3 o - - 1 5 o o o 2 3 o - o 2 5 + o o 3 4 o o o 4 5 o + o " + }, + { + "local_env": "Pm-3m\nLa (1a) [Pd]1234[Pd]567[Pd]893[Pd]3%10%11[Pd]%12%132[Pd]2%141[Pd]1%155[Pd]5%166[Pd]68%10[Pd]8%105[Pd]521[Pd]3%128[La]479%11%13%14%15%166%105\nPd (3c) [Pd]1234[Pd@]56[La]7893[La]3%10%11%121[Pd]1%132[Pd]2%1443[Pd]361[La]1457[La]5%12%1323[Pd@@]2%11[Pd@@]8%10[Pd@]91[Pd]%14452", + "composition": "LaPd3", + "cif_symmetrized": "data_LaPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaPd3\n_chemical_formula_sum 'La1 Pd3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPd3\n_chemical_formula_sum 'La1 Pd3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nPd 1 3.0\nPd 2 3.0 1 60\nPd 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-05767", + "atom_sequences": "La Pd Pd Pd", + "atom_sequences_plusplus": "La Pd Pd Pd 4.24 4.24 4.24 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50", + "slices": "La Pd Pd Pd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Ge@@]23[Er]4[Er@@]56[Ge@@]71[Er@]12[Er@]23[Er@@]38[Er@@]71[Ge@]68[Er@]15[Er]4[Ge@]231\nGe (4g) [Mg]1[Ge@]23[Mg][Er]456[Er]2[Er]5[Er]251[Ge@]34[Er@@]65[Er]2\nEr (4h) [Mg]1[Ge]2[Mg][Ge]3[Ge]1[Er]1423[Ge]2[Mg][Ge]4[Ge]1[Mg]2", + "composition": "Er4Ge4Mg2", + "cif_symmetrized": "data_Er2MgGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Er2MgGe2\n_chemical_formula_sum 'Er4 Mg2 Ge4'\n_cell_volume 219.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.18 0.68 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Er2MgGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 7.22\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgGe2\n_chemical_formula_sum 'Er4 Mg2 Ge4'\n_cell_volume 219.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.18 0.68 1.0\n Er Er1 1 0.5 0.82 0.32 1.0\n Er Er2 1 0.5 0.32 0.18 1.0\n Er Er3 1 0.5 0.68 0.82 1.0\n Mg Mg4 1 0.0 0.5 0.5 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n Ge Ge6 1 0.0 0.38 0.88 1.0\n Ge Ge7 1 0.0 0.62 0.12 1.0\n Ge Ge8 1 0.0 0.12 0.38 1.0\n Ge Ge9 1 0.0 0.88 0.62 1.0\n", + "zmatrix": "Er\nEr 1 5.3\nEr 1 3.8 2 45\nEr 2 3.8 1 45 3 180\nMg 2 3.4 4 56 1 48\nMg 3 3.4 5 97 1 97\nGe 5 2.9 1 55 4 -66\nGe 5 2.9 2 55 3 -66\nGe 5 2.9 6 27 3 -109\nGe 5 2.9 4 55 2 -66", + "mbid": "mb-log-kvrh-06142", + "atom_sequences": "Er Er Er Er Mg Mg Ge Ge Ge Ge", + "atom_sequences_plusplus": "Er Er Er Er Mg Mg Ge Ge Ge Ge 4.22 7.22 7.22 90 90 90", + "crystal_text_llm": "4.2 7.2 7.2\n90 90 90\nEr\n0.50 0.18 0.68\nEr\n0.50 0.82 0.32\nEr\n0.50 0.32 0.18\nEr\n0.50 0.68 0.82\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12\nGe\n0.00 0.12 0.38\nGe\n0.00 0.88 0.62", + "slices": "Er Er Er Er Mg Mg Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 9 o - o 0 9 + - o 0 5 o o + 0 5 + o + 0 4 o o o 0 4 + o o 0 6 o o o 0 6 + o o 0 1 o - o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 5 o + o 1 5 + + o 1 8 o + o 1 8 + + o 1 9 o o o 1 9 + o o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 + o - 2 4 o o o 2 4 + o o 2 3 o o - 3 4 o o o 3 4 + o o 3 7 o o + 3 7 + o + 3 6 o o o 3 6 + o o 3 9 o o o 3 9 + o o 3 5 o + + 3 5 + + + 4 8 o o o 4 6 o o o 4 7 o o o 4 9 o o o 5 9 o - - 5 7 o - o 5 6 o o - 5 8 o o o 6 7 o o + 8 9 o - o " + }, + { + "local_env": "P4/mmm\nFe (1a) [Fe]12345[Pt]678[Pt]9%104[Ni@]48[Pt]8%111[Pt]124[Ni@]29[Pt@]41[Pt]138[Ni@]7%11[Pt]356[Ni@@]41[Pt@]%1023\nNi (1c) [Ni]12345[Pt]678[Pt]9%104[Fe@]48[Pt]8%111[Pt]124[Fe@@]29[Pt@]41[Pt]138[Fe@]7%11[Pt]356[Fe@]41[Pt@@]%1023\nPt (2e) [Pt]12345[Ni]678[Fe]9%105[Ni]5%112[Fe@]26[Pt@]67[Ni]7%121[Fe]14([Ni]43([Fe@@]6%12[Pt@@]524)[Pt@]%10%111)[Pt@@]897", + "composition": "FeNiPt2", + "cif_symmetrized": "data_FeNiPt2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural FeNiPt2\n_chemical_formula_sum 'Fe1 Ni1 Pt2'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Pt Pt2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_FeNiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiPt2\n_chemical_formula_sum 'Fe1 Ni1 Pt2'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Fe\nNi 1 2.7\nPt 1 2.7 2 59\nPt 1 2.7 2 59 3 -73", + "mbid": "mb-log-kvrh-06296", + "atom_sequences": "Fe Ni Pt Pt", + "atom_sequences_plusplus": "Fe Ni Pt Pt 3.69 3.87 3.87 90 90 90", + "crystal_text_llm": "3.7 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Fe Ni Pt Pt 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mcm\nNa (2a) [Na][Na].[Na].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Na][Na].[Na][Na].[Te].[Te]", + "composition": "In2Na2Te4", + "cif_symmetrized": "data_NaInTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.42\n_cell_length_b 8.42\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural NaInTe2\n_chemical_formula_sum 'Na4 In4 Te8'\n_cell_volume 516.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.18 0.32 0.0 1.0\n", + "cif_p1": "data_NaInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 105.79\n_cell_angle_beta 105.79\n_cell_angle_gamma 117.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaInTe2\n_chemical_formula_sum 'Na2 In2 Te4'\n_cell_volume 258.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.0 1.0\n Na Na1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.87 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.13 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nIn 1 4.2 2 90\nIn 1 4.2 2 90 3 90\nTe 3 2.9 1 123 4 50\nTe 4 2.9 1 57 3 -50\nTe 3 2.9 1 57 2 40\nTe 4 2.9 1 57 2 40", + "mbid": "mb-log-kvrh-06382", + "atom_sequences": "Na Na In In Te Te Te Te", + "atom_sequences_plusplus": "Na Na In In Te Te Te Te 6.98 6.98 6.98 105 105 117", + "crystal_text_llm": "7.0 7.0 7.0\n105 105 117\nNa\n0.25 0.25 0.00\nNa\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.87\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.13", + "slices": "Na Na In In Te Te Te Te 0 6 - - - 0 6 o o o 0 4 - o - 0 4 o o - 0 1 - - o 0 1 o o o 0 7 o o o 0 7 o - o 0 5 o o - 0 5 o o o 0 2 - o - 0 2 o o o 0 3 o o o 0 3 o - - 1 5 o o - 1 5 + + o 1 4 o + - 1 4 o o - 1 3 o o - 1 3 + o o 1 2 o + o 1 2 o o - 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 2 7 o - o 2 4 o o o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 7 o o o 3 4 o + o " + }, + { + "local_env": "P-6m2\nN (1e) [Re]12[Re]3[Re@@]45[Re@@]62[Re@@]21[Re@@]34[N@]562\nRe (1f) [Re]1234[Re]567[Re]891[Re]1%1045[Re]45%11[Re@@]%122[Re@]34[Re@@]27[Re@@]36[Re@]48[Re@@]9%12[Re]154[Re]%10%1123\nRe (2h) [N@@]12[Re@]34[Re@@]51[Re]164[Re]4782[N@@]2[Re@@]95[Re]517[Re]168[Re@]63[N@]4[Re@@]16[Re@]295", + "composition": "NRe3", + "cif_symmetrized": "data_Re3N\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Re3N\n_chemical_formula_sum 'Re3 N1'\n_cell_volume 50.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.33 0.67 0.2 1.0\n Re Re1 1 0.67 0.33 0.5 1.0\n N N2 1 0.67 0.33 0.0 1.0\n", + "cif_p1": "data_Re3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3N\n_chemical_formula_sum 'Re3 N1'\n_cell_volume 50.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.2 1.0\n Re Re1 1 0.33 0.67 0.8 1.0\n Re Re2 1 0.67 0.33 0.5 1.0\n N N3 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Re\nRe 1 4.3\nRe 2 2.7 1 37\nN 1 2.2 3 94 2 180", + "mbid": "mb-log-kvrh-06428", + "atom_sequences": "Re Re Re N", + "atom_sequences_plusplus": "Re Re Re N 2.84 2.84 7.2 90 90 120", + "crystal_text_llm": "2.8 2.8 7.2\n90 90 120\nRe\n0.33 0.67 0.20\nRe\n0.33 0.67 0.80\nRe\n0.67 0.33 0.50\nN\n0.67 0.33 0.00", + "slices": "Re Re Re N 0 3 - o o 0 3 o + o 0 3 o o o 0 2 o o o 0 2 o + o 0 2 - o o 1 3 - o + 1 3 o + + 1 3 o o + 1 2 o o o 1 2 o + o 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Li][Cr]O[Cr].[Li][Cr][Li]", + "composition": "CrLiO2", + "cif_symmetrized": "data_LiCrO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.97\n_cell_length_b 2.97\n_cell_length_c 14.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li3 Cr3 O6'\n_cell_volume 111.34\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Cr Cr1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 33.58\n_cell_angle_beta 33.58\n_cell_angle_gamma 33.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li1 Cr1 O2'\n_cell_volume 37.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.5 0.5 0.5 1.0\n O O1 1 0.24 0.24 0.24 1.0\n O O2 1 0.76 0.76 0.76 1.0\n", + "zmatrix": "Li\nCr 1 7.3\nO 1 3.5 2 0\nO 2 3.8 3 180 1 -90", + "mbid": "mb-log-kvrh-06437", + "atom_sequences": "Li Cr O O", + "atom_sequences_plusplus": "Li Cr O O 5.15 5.15 5.15 33 33 33", + "crystal_text_llm": "5.1 5.1 5.1\n33 33 33\nLi\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.24 0.24 0.24\nO\n0.76 0.76 0.76", + "slices": "Li Cr O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nYb (1a) [In][Yb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Yb]23[In][Yb]451[In][Yb]16([In]4)[In]5[Yb]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Yb", + "cif_symmetrized": "data_YbIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YbIn3\n_chemical_formula_sum 'Yb1 In3'\n_cell_volume 102.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbIn3\n_chemical_formula_sum 'Yb1 In3'\n_cell_volume 102.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb3 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Yb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 2 3.3 3 60 1 71", + "mbid": "mb-log-kvrh-06448", + "atom_sequences": "Yb In In In", + "atom_sequences_plusplus": "Yb In In In 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nYb\n0.00 0.00 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00", + "slices": "Yb In In In 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P4/mbm\nPb (2a) [Pd]1234[Y@]56[Y@]73[Pd]385[Pb@@]54[Pd]49%10[Y@@]%111[Y@@]24[Pb@@]17[Y@@]23[Pd]345[Y@]82[Pb@]6%11[Y@@]93[Y@]%1014\nPd (4g) [Y]1234[Pb@]56[Y]782[Y@]26[Pd]69%107[Pd]7%111[Y]136[Y]%10%11([Y]4597)[Pb@]821\nY (4h) [Pb]1[Pd]2[Pb][Pd]3[Pd]1[Y]1423[Pd]2[Pb][Pd]4[Pd]1[Pb]2", + "composition": "Pb2Pd4Y4", + "cif_symmetrized": "data_Y2Pd2Pb\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Y2Pd2Pb\n_chemical_formula_sum 'Y4 Pd4 Pb2'\n_cell_volume 230.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.17 0.67 0.5 1.0\n Pd Pd1 4 0.13 0.37 0.0 1.0\n Pb Pb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Y2Pd2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 7.95\n_cell_length_c 7.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Pd2Pb\n_chemical_formula_sum 'Y4 Pd4 Pb2'\n_cell_volume 230.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.17 0.67 1.0\n Y Y1 1 0.5 0.33 0.17 1.0\n Y Y2 1 0.5 0.67 0.83 1.0\n Y Y3 1 0.5 0.83 0.33 1.0\n Pd Pd4 1 0.0 0.37 0.87 1.0\n Pd Pd5 1 0.0 0.13 0.37 1.0\n Pd Pd6 1 0.0 0.87 0.63 1.0\n Pd Pd7 1 0.0 0.63 0.13 1.0\n Pb Pb8 1 0.0 0.0 0.0 1.0\n Pb Pb9 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 4.2\nY 1 4.2 2 90\nY 2 4.2 3 45 1 180\nPd 1 2.9 3 46 2 -120\nPd 2 2.9 1 46 5 -78\nPd 3 2.9 4 46 5 -80\nPd 4 2.9 2 46 7 -80\nPb 6 3.1 2 70 8 101\nPb 5 3.1 6 45 7 0", + "mbid": "mb-log-kvrh-06513", + "atom_sequences": "Y Y Y Y Pd Pd Pd Pd Pb Pb", + "atom_sequences_plusplus": "Y Y Y Y Pd Pd Pd Pd Pb Pb 3.64 7.95 7.95 90 90 90", + "crystal_text_llm": "3.6 8.0 8.0\n90 90 90\nY\n0.50 0.17 0.67\nY\n0.50 0.33 0.17\nY\n0.50 0.67 0.83\nY\n0.50 0.83 0.33\nPd\n0.00 0.37 0.87\nPd\n0.00 0.13 0.37\nPd\n0.00 0.87 0.63\nPd\n0.00 0.63 0.13\nPb\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50", + "slices": "Y Y Y Y Pd Pd Pd Pd Pb Pb 0 5 o o o 0 5 + o o 0 6 o - o 0 6 + - o 0 8 o o + 0 8 + o + 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 1 8 o o o 1 8 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o - 1 4 + o - 1 9 o o o 1 9 + o o 2 9 o o o 2 9 + o o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 2 8 o + + 2 8 + + + 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 8 o + o 3 8 + + o 3 5 o + o 3 5 + + o 3 6 o o o 3 6 + o o 4 8 o o + 4 9 o o o 4 7 o o + 5 8 o o o 5 6 o - o 5 9 o o o 6 9 o o o 6 8 o + + 7 9 o o o 7 8 o + o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "Pnma\nTi (4c) [Cu]12[Ti@@]34[Si]562[Ti]2789[Si@]%101[Cu]1[Si@]42[Cu@]23[Ti@@]36[Cu]5[Si@@]49[Cu@]%101[Cu@]84[Si@@]723\nCu (4c) [Si]1234[Ti@]56[Ti@@]73[Si]389[Ti@@]%102[Ti@@]21[Ti]1%116[Si]6%125[Cu]5%1343[Si]321[Cu]8%105[Ti]%11%123[Cu]796%13\nSi (4c) [Ti@@]123[Ti]456[Cu]783[Ti@@]34[Cu]495[Ti]5%101[Cu]1%112[Si]6745[Cu]83%11[Ti@]9%101", + "composition": "Cu4Si4Ti4", + "cif_symmetrized": "data_TiCuSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.22\n_cell_length_b 3.73\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiCuSi\n_chemical_formula_sum 'Ti4 Cu4 Si4'\n_cell_volume 166.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.02 0.25 0.82 1.0\n Cu Cu1 4 0.15 0.25 0.44 1.0\n Si Si2 4 0.23 0.75 0.62 1.0\n", + "cif_p1": "data_TiCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.22\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCuSi\n_chemical_formula_sum 'Ti4 Cu4 Si4'\n_cell_volume 166.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.48 0.68 1.0\n Ti Ti5 1 0.25 0.02 0.18 1.0\n Ti Ti6 1 0.75 0.98 0.82 1.0\n Ti Ti7 1 0.25 0.52 0.32 1.0\n Cu Cu8 1 0.25 0.65 0.94 1.0\n Cu Cu9 1 0.25 0.15 0.56 1.0\n Cu Cu10 1 0.75 0.85 0.44 1.0\n Cu Cu11 1 0.75 0.35 0.06 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n", + "zmatrix": "Ti\nTi 1 4.9\nTi 1 3.3 2 141\nTi 1 3.2 2 41 3 0\nCu 1 2.8 3 56 4 -91\nCu 2 2.9 1 31 4 -108\nCu 3 2.9 4 31 1 108\nCu 4 2.8 2 56 7 42\nSi 6 2.4 5 32 1 111\nSi 7 2.4 5 26 1 120\nSi 7 2.4 8 32 4 -111\nSi 6 2.4 8 26 4 -120", + "mbid": "mb-log-kvrh-06565", + "atom_sequences": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si 3.73 6.22 7.17 90 90 90", + "crystal_text_llm": "3.7 6.2 7.2\n90 90 90\nTi\n0.75 0.48 0.68\nTi\n0.25 0.02 0.18\nTi\n0.75 0.98 0.82\nTi\n0.25 0.52 0.32\nCu\n0.25 0.65 0.94\nCu\n0.25 0.15 0.56\nCu\n0.75 0.85 0.44\nCu\n0.75 0.35 0.06\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38", + "slices": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si 0 5 o o o 0 5 + o o 0 8 o o o 0 8 + o o 0 9 o o o 0 9 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 7 o o + 0 6 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 6 - - o 1 6 o - o 1 7 - o o 1 7 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 8 o o - 1 5 o o o 2 9 o o o 2 9 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 8 o + o 2 8 + + o 2 6 o o o 2 10 o o + 2 7 o + + 3 7 - o o 3 7 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 4 o o - 3 9 o o o 4 7 - o + 4 7 o o + 4 10 - o + 4 10 o o + 4 8 o o o 4 9 o o o 5 6 - - o 5 6 o - o 5 11 - o o 5 11 o o o 5 9 o - o 5 8 o o o 6 9 o o o 6 9 + o o 6 10 o o o 6 11 o + o 7 8 o o - 7 8 + o - 7 11 o o o 7 10 o o o " + }, + { + "local_env": "C2/c\nHo (2e) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1O[Ho][Nb]O[Ho]O1\nO (4f) [Nb]O[Ho].[Ho]", + "composition": "Ho2Nb2O8", + "cif_symmetrized": "data_HoNbO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.14\n_cell_length_b 11.07\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural HoNbO4\n_chemical_formula_sum 'Ho4 Nb4 O16'\n_cell_volume 302.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.37 0.75 1.0\n Nb Nb1 4 0.0 0.11 0.25 1.0\n O O2 8 0.16 0.21 0.16 1.0\n O O3 8 0.25 0.47 0.29 1.0\n", + "cif_p1": "data_HoNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.32\n_cell_length_c 6.59\n_cell_angle_alpha 112.14\n_cell_angle_beta 111.24\n_cell_angle_gamma 93.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNbO4\n_chemical_formula_sum 'Ho2 Nb2 O8'\n_cell_volume 151.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.37 0.74 1.0\n Ho Ho11 1 0.88 0.63 0.26 1.0\n Nb Nb8 1 0.64 0.89 0.78 1.0\n Nb Nb9 1 0.36 0.11 0.22 1.0\n O O0 1 0.79 0.95 0.58 1.0\n O O1 1 0.29 0.63 0.58 1.0\n O O2 1 0.21 0.05 0.42 1.0\n O O3 1 0.71 0.37 0.42 1.0\n O O4 1 0.08 0.28 0.06 1.0\n O O5 1 0.49 0.78 0.06 1.0\n O O6 1 0.92 0.72 0.94 1.0\n O O7 1 0.51 0.22 0.94 1.0\n", + "zmatrix": "Ho\nHo 1 6.2\nNb 1 3.6 2 35\nNb 2 3.6 1 35 3 -180\nO 3 1.9 2 28 4 -156\nO 3 1.9 1 36 5 34\nO 4 1.9 1 28 6 -176\nO 4 1.9 2 36 5 -59\nO 4 1.9 6 67 7 116\nO 2 2.3 5 76 9 58\nO 3 1.9 8 67 5 -116\nO 1 2.3 7 76 11 -58", + "mbid": "mb-log-kvrh-06567", + "atom_sequences": "Ho Ho Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Ho Ho Nb Nb O O O O O O O O 5.14 5.32 6.59 112 111 93", + "crystal_text_llm": "5.1 5.3 6.6\n112 111 93\nHo\n0.12 0.37 0.74\nHo\n0.88 0.63 0.26\nNb\n0.64 0.89 0.78\nNb\n0.36 0.11 0.22\nO\n0.79 0.95 0.58\nO\n0.29 0.63 0.58\nO\n0.21 0.05 0.42\nO\n0.71 0.37 0.42\nO\n0.08 0.28 0.06\nO\n0.49 0.78 0.06\nO\n0.92 0.72 0.94\nO\n0.51 0.22 0.94", + "slices": "Ho Ho Nb Nb O O O O O O O O 0 8 o o + 0 4 - - o 0 7 - o o 0 10 - o o 0 6 o o o 0 11 o o o 0 5 o o o 0 9 o o + 1 11 o o - 1 7 o o o 1 9 o o o 1 4 o o o 1 8 + o o 1 5 + o o 1 6 + + o 1 10 o o - 2 5 o o o 2 11 o + o 2 10 o o o 2 4 o o o 2 8 + + + 2 9 o o + 3 6 o o o 3 8 o o o 3 9 o - o 3 7 o o o 3 10 - - - 3 11 o o - " + }, + { + "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@]74[Pt@@]48[Pt]9%101[Pt@@]1%11[Pt@]3([Pt@@]32[Pt@@]91[Pt@@]63[Pt@]54%10)[Pt@@]78%11\nPt (1c) [Pt]1[Pt][Pt]([Pt]1)[Mg][Pt]1234[Mg][Pt]5[Pt@]3([Mg]2)[Pt][Pt@@]45[Mg]1\nP (1d) [Pt]12[Pt]3[Pt]4[Pt@@]51[Pt@]16[Pt@@]72[Pt@]23P517[Pt@]462\nPt (4i) [Pt]1[P@]23[Pt]4[Pt]5673[P@@]31[Pt]6[Pt@@]1([Pt]73)[Mg][Pt@]4([Pt]25)[Mg]1", + "composition": "MgPPt5", + "cif_symmetrized": "data_MgPPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MgPPt5\n_chemical_formula_sum 'Mg1 P1 Pt5'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.5 0.5 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.29 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_MgPPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPPt5\n_chemical_formula_sum 'Mg1 P1 Pt5'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.5 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.5 0.29 1.0\n Pt Pt4 1 0.0 0.5 0.71 1.0\n Pt Pt5 1 0.5 0.0 0.71 1.0\n Pt Pt6 1 0.5 0.0 0.29 1.0\n", + "zmatrix": "Mg\nP 1 4.5\nPt 1 2.8 2 52\nPt 2 2.5 3 54 1 -45\nPt 2 2.5 4 73 1 -130\nPt 2 2.5 5 69 4 -121\nPt 2 2.5 4 69 3 -59", + "mbid": "mb-log-kvrh-06596", + "atom_sequences": "Mg P Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Mg P Pt Pt Pt Pt Pt 3.95 3.95 7.02 90 90 90", + "crystal_text_llm": "3.9 3.9 7.0\n90 90 90\nMg\n0.00 0.00 0.00\nP\n0.50 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.29\nPt\n0.00 0.50 0.71\nPt\n0.50 0.00 0.71\nPt\n0.50 0.00 0.29", + "slices": "Mg P Pt Pt Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 4 o - - 0 4 o o - 0 3 o - o 0 3 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o + o 1 5 o o o 1 5 o + o 2 4 o o - 2 4 + o - 2 3 o o o 2 3 + o o 2 5 o o - 2 5 o + - 2 6 o o o 2 6 o + o 3 6 - o o 3 6 - + o 3 6 o o o 3 6 o + o 3 4 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 5 6 o o o " + }, + { + "local_env": "P-3m1\nHf (1a) F[Hf](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Hf](F)F", + "composition": "Cs2F6Hf", + "cif_symmetrized": "data_Cs2HfF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Cs2HfF6\n_chemical_formula_sum 'Cs2 Hf1 F6'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.69 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.3 0.22 1.0\n", + "cif_p1": "data_Cs2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HfF6\n_chemical_formula_sum 'Cs2 Hf1 F6'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.33 0.67 0.69 1.0\n Cs Cs7 1 0.67 0.33 0.31 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.78 1.0\n F F1 1 0.85 0.7 0.78 1.0\n F F2 1 0.3 0.15 0.78 1.0\n F F3 1 0.15 0.85 0.22 1.0\n F F4 1 0.15 0.3 0.22 1.0\n F F5 1 0.7 0.85 0.22 1.0\n", + "zmatrix": "Cs\nCs 1 4.2\nHf 2 4.1 1 77\nF 2 3.2 1 103 3 -125\nF 2 3.2 1 50 4 -47\nF 2 3.2 1 50 4 47\nF 1 3.2 3 73 2 123\nF 3 2.0 1 10 2 -88\nF 1 3.2 2 50 5 86", + "mbid": "mb-log-kvrh-06601", + "atom_sequences": "Cs Cs Hf F F F F F F", + "atom_sequences_plusplus": "Cs Cs Hf F F F F F F 6.48 6.48 5.14 90 90 120", + "crystal_text_llm": "6.5 6.5 5.1\n90 90 119\nCs\n0.33 0.67 0.69\nCs\n0.67 0.33 0.31\nHf\n0.00 0.00 0.00\nF\n0.85 0.15 0.78\nF\n0.85 0.70 0.78\nF\n0.30 0.15 0.78\nF\n0.15 0.85 0.22\nF\n0.15 0.30 0.22\nF\n0.70 0.85 0.22", + "slices": "Cs Cs Hf F F F F F F 0 3 - o o 0 3 o + o 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o o + 0 8 o o o 0 8 o o + 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 6 o - o 1 6 + o o 1 8 o o o 1 8 o - o 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 2 8 - - o 2 3 - o - 2 4 - - - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "I-42d\nCd (2a) [As][Cd]([As])([As])[As]\nSi (2b) [As][Si]([As])([As])[As]\nAs (4d) [Si][As]([Cd])[Si].[Cd]", + "composition": "As4Cd2Si2", + "cif_symmetrized": "data_CdSiAs2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 11.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdSiAs2\n_chemical_formula_sum 'Cd4 Si4 As8'\n_cell_volume 397.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n As As2 8 0.21 0.25 0.62 1.0\n", + "cif_p1": "data_CdSiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 6.98\n_cell_angle_alpha 115.38\n_cell_angle_beta 115.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiAs2\n_chemical_formula_sum 'Cd2 Si2 As4'\n_cell_volume 198.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.75 0.25 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n As As2 1 0.12 0.59 0.75 1.0\n As As3 1 0.84 0.88 0.25 1.0\n As As4 1 0.41 0.38 0.25 1.0\n As As5 1 0.62 0.16 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.1\nSi 2 4.1 1 62\nSi 3 4.1 1 59 2 75\nAs 1 2.7 2 83 3 -90\nAs 4 2.4 1 89 3 -94\nAs 3 2.4 4 32 1 34\nAs 3 2.4 5 53 7 -154", + "mbid": "mb-log-kvrh-06602", + "atom_sequences": "Cd Cd Si Si As As As As", + "atom_sequences_plusplus": "Cd Cd Si Si As As As As 5.98 5.98 6.98 115 115 90", + "crystal_text_llm": "6.0 6.0 7.0\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSi\n0.75 0.25 0.50\nSi\n0.50 0.50 0.00\nAs\n0.12 0.59 0.75\nAs\n0.84 0.88 0.25\nAs\n0.41 0.38 0.25\nAs\n0.62 0.16 0.75", + "slices": "Cd Cd Si Si As As As As 0 4 o o o 0 5 - o o 0 6 o o o 0 7 o + o 1 5 - - o 1 7 - o - 1 4 o - - 1 6 o o o 2 7 o o o 2 6 o o o 2 5 o - o 2 4 + o o 3 6 o o o 3 4 o o - 3 7 o o - 3 5 o o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nN (2e) [Ca][N]([Zn]1[Ca][Ca]1)([Ca])[Ca]\nCa (2e) [N][Ca][N].[N].[N].[N]", + "composition": "Ca2N2Zn", + "cif_symmetrized": "data_Ca2ZnN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca2ZnN2\n_chemical_formula_sum 'Ca4 Zn2 N4'\n_cell_volume 163.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Ca2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 6.81\n_cell_angle_alpha 105.33\n_cell_angle_beta 105.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2ZnN2\n_chemical_formula_sum 'Ca2 Zn1 N2'\n_cell_volume 81.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.66 0.66 0.33 1.0\n Ca Ca3 1 0.34 0.34 0.67 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n N N0 1 0.85 0.85 0.71 1.0\n N N1 1 0.15 0.15 0.29 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nZn 1 3.3 2 80\nN 1 2.4 2 49 3 -180\nN 3 1.8 2 0 1 0", + "mbid": "mb-log-kvrh-06605", + "atom_sequences": "Ca Ca Zn N N", + "atom_sequences_plusplus": "Ca Ca Zn N N 3.6 3.6 6.81 105 105 90", + "crystal_text_llm": "3.6 3.6 6.8\n105 105 89\nCa\n0.66 0.66 0.33\nCa\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00\nN\n0.85 0.85 0.71\nN\n0.15 0.15 0.29", + "slices": "Ca Ca Zn N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Ag]O[Lu].[Lu][Lu]", + "composition": "AgLuO2", + "cif_symmetrized": "data_LuAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 18.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LuAgO2\n_chemical_formula_sum 'Lu3 Ag3 O6'\n_cell_volume 190.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_LuAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 6.56\n_cell_angle_alpha 74.89\n_cell_angle_beta 74.89\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuAgO2\n_chemical_formula_sum 'Lu1 Ag1 O2'\n_cell_volume 63.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Lu\nAg 1 5.0\nO 1 2.2 2 114\nO 1 2.2 3 180 2 171", + "mbid": "mb-log-kvrh-06617", + "atom_sequences": "Lu Ag O O", + "atom_sequences_plusplus": "Lu Ag O O 3.42 3.42 6.56 74 74 60", + "crystal_text_llm": "3.4 3.4 6.6\n74 74 59\nLu\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Lu Ag O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "I4/mmm\nO (1b) [Ti]O[Ti]\nS (2e) O1[Sm]2S[Sm]345S672([Ti]21(O[Sm]6S4)O[Sm]7(O2)S5)[Sm]S3\nSm (2e) [O][Sm]([S])([S])([O])([O])[O].[S].[S].[S]\nTi (2e) [O][Ti]([O])([O])([O])[O]\nO (4g) [Sm]1O[Ti]2O[Sm]O[Ti](O1)O2", + "composition": "O5S2Sm2Ti2", + "cif_symmetrized": "data_Sm2Ti2S2O5\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 23.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm2Ti2S2O5\n_chemical_formula_sum 'Sm4 Ti4 S4 O10'\n_cell_volume 343.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.17 1.0\n Ti Ti1 4 0.0 0.0 0.42 1.0\n S S2 4 0.0 0.0 0.3 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sm2Ti2S2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 11.93\n_cell_angle_alpha 99.27\n_cell_angle_beta 99.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ti2S2O5\n_chemical_formula_sum 'Sm2 Ti2 S2 O5'\n_cell_volume 171.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm9 1 0.83 0.83 0.67 1.0\n Sm Sm10 1 0.17 0.17 0.33 1.0\n Ti Ti7 1 0.42 0.42 0.84 1.0\n Ti Ti8 1 0.58 0.58 0.16 1.0\n S S5 1 0.3 0.3 0.59 1.0\n S S6 1 0.7 0.7 0.41 1.0\n O O0 1 0.4 0.9 0.8 1.0\n O O1 1 0.9 0.4 0.8 1.0\n O O2 1 0.6 0.1 0.2 1.0\n O O3 1 0.1 0.6 0.2 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 4.8\nTi 1 3.4 2 92\nTi 2 3.4 1 92 3 180\nS 1 2.9 3 55 2 0\nS 2 2.9 4 55 1 0\nO 3 2.0 1 46 5 -108\nO 3 2.0 1 46 7 -143\nO 4 2.0 2 46 6 108\nO 4 2.0 2 46 9 143\nO 4 1.8 10 103 9 103", + "mbid": "mb-log-kvrh-06619", + "atom_sequences": "Sm Sm Ti Ti S S O O O O O", + "atom_sequences_plusplus": "Sm Sm Ti Ti S S O O O O O 3.84 3.84 11.93 99 99 90", + "crystal_text_llm": "3.8 3.8 11.9\n99 99 90\nSm\n0.83 0.83 0.67\nSm\n0.17 0.17 0.33\nTi\n0.42 0.42 0.84\nTi\n0.58 0.58 0.16\nS\n0.30 0.30 0.59\nS\n0.70 0.70 0.41\nO\n0.40 0.90 0.80\nO\n0.90 0.40 0.80\nO\n0.60 0.10 0.20\nO\n0.10 0.60 0.20\nO\n0.50 0.50 0.00", + "slices": "Sm Sm Ti Ti S S O O O O O 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o + o 1 9 o - o 1 9 o o o 1 8 - o o 1 8 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 2 6 o - o 2 6 o o o 2 7 - o o 2 7 o o o 2 10 o o + 2 4 o o o 3 10 o o o 3 9 o o o 3 9 + o o 3 8 o o o 3 8 o + o 3 5 o o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 9 o o o 5 9 + o o 5 8 o o o 5 8 o + o " + }, + { + "local_env": "Pnma\nGe (4c) [Ni]12[Ge@]34[Ni@@]56[Ta]782[Ta]291[Ni@@]13[Ta]3%109[Ni]472[Ta]583[Ta@@]61%10\nTa (4c) [Ni]1[Ge@@]23[Ni][Ge@]45[Ta]6783[Ge@]31[Ni]1[Ge@@]97[Ni]2[Ta@]24[Ta]419[Ge@]8([Ni]63)[Ni@]524\nNi (4c) [Ta]12[Ta]345[Ge@]61[Ta@]14[Ta]475[Ge@]23[Ni]2356[Ta]681[Ge@]42[Ta]736[Ge]58", + "composition": "Ge4Ni4Ta4", + "cif_symmetrized": "data_TaNiGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.3\n_cell_length_b 3.77\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TaNiGe\n_chemical_formula_sum 'Ta4 Ni4 Ge4'\n_cell_volume 171.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.02 0.25 0.18 1.0\n Ni Ni1 4 0.16 0.25 0.57 1.0\n Ge Ge2 4 0.22 0.75 0.38 1.0\n", + "cif_p1": "data_TaNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.3\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNiGe\n_chemical_formula_sum 'Ta4 Ni4 Ge4'\n_cell_volume 171.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.25 0.52 0.68 1.0\n Ta Ta9 1 0.25 0.02 0.82 1.0\n Ta Ta10 1 0.75 0.98 0.18 1.0\n Ta Ta11 1 0.75 0.48 0.32 1.0\n Ni Ni0 1 0.75 0.84 0.57 1.0\n Ni Ni1 1 0.25 0.16 0.43 1.0\n Ni Ni2 1 0.75 0.34 0.93 1.0\n Ni Ni3 1 0.25 0.66 0.07 1.0\n Ge Ge4 1 0.75 0.72 0.88 1.0\n Ge Ge5 1 0.25 0.78 0.38 1.0\n Ge Ge6 1 0.25 0.28 0.12 1.0\n Ge Ge7 1 0.75 0.22 0.62 1.0\n", + "zmatrix": "Ta\nTa 1 3.3\nTa 1 5.0 2 142\nTa 1 3.2 3 41 2 0\nNi 4 2.9 1 57 3 38\nNi 1 2.9 4 57 2 -38\nNi 1 2.9 2 55 5 -38\nNi 4 2.9 3 55 6 38\nGe 5 2.4 7 32 1 110\nGe 5 2.3 8 27 1 -54\nGe 6 2.4 8 32 4 -110\nGe 6 2.3 7 27 4 54", + "mbid": "mb-log-kvrh-06620", + "atom_sequences": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge 3.77 6.3 7.22 90 90 90", + "crystal_text_llm": "3.8 6.3 7.2\n90 90 90\nTa\n0.25 0.52 0.68\nTa\n0.25 0.02 0.82\nTa\n0.75 0.98 0.18\nTa\n0.75 0.48 0.32\nNi\n0.75 0.84 0.57\nNi\n0.25 0.16 0.43\nNi\n0.75 0.34 0.93\nNi\n0.25 0.66 0.07\nGe\n0.75 0.72 0.88\nGe\n0.25 0.78 0.38\nGe\n0.25 0.28 0.12\nGe\n0.75 0.22 0.62", + "slices": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge 0 11 - o o 0 11 o o o 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 9 o o o 0 7 o o + 1 4 - - o 1 4 o - o 1 2 - - + 1 2 o - + 1 8 - - o 1 8 o - o 1 11 - o o 1 11 o o o 1 6 - o o 1 6 o o o 1 7 o - + 1 5 o o o 1 10 o o + 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 10 o + o 2 10 + + o 2 5 o + o 2 5 + + o 2 8 o o - 2 4 o o o 2 6 o + - 3 10 o o o 3 10 + o o 3 5 o o o 3 5 + o o 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 6 o o - 3 11 o o o 3 4 o o o 4 9 o o o 4 9 + o o 4 8 o o o 4 11 o + o 5 11 - o o 5 11 o o o 5 9 o - o 5 10 o o o 6 10 o o + 6 10 + o + 6 11 o o o 6 8 o o o 7 8 - o - 7 8 o o - 7 10 o o o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[Ge@]23[Ge]4[Pd@]56[Pd@]78[Ge@]91[Ge]1[Pd@]%10%11[Pd@@]2([Pd@]23[Ge]([Pd@]1%112)[Ge]1[Pd@@]79[Pd@@]451)[Ge]%10[Ge]68\nPd (2d) [Ca][Pd@@]12[Ge@]34[Pd]5672[Ge@]21[Ca][Ge@@]5([Pd]3)[Pd@@]17[Ge@@]6([Ca]4)[Pd]2[Ca]1\nGe (2e) [Ca]1[Ge@]23[Ca][Pd@@]45[Pd@]61[Pd]1[Ge@@]46[Pd]51([Ca]2)[Ca]3", + "composition": "CaGe2Pd2", + "cif_symmetrized": "data_Ca(GePd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(GePd)2\n_chemical_formula_sum 'Ca2 Ge4 Pd4'\n_cell_volume 193.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ca(GePd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 5.94\n_cell_angle_alpha 111.56\n_cell_angle_beta 111.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(GePd)2\n_chemical_formula_sum 'Ca1 Ge2 Pd2'\n_cell_volume 96.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.38 0.38 0.75 1.0\n Ge Ge2 1 0.62 0.62 0.25 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ca\nGe 1 3.8\nGe 1 3.3 2 68\nPd 3 2.5 2 38 1 90\nPd 2 2.5 3 38 4 180", + "mbid": "mb-log-kvrh-06627", + "atom_sequences": "Ca Ge Ge Pd Pd", + "atom_sequences_plusplus": "Ca Ge Ge Pd Pd 4.37 4.37 5.94 111 111 90", + "crystal_text_llm": "4.4 4.4 5.9\n111 111 90\nCa\n0.00 0.00 0.00\nGe\n0.38 0.38 0.75\nGe\n0.62 0.62 0.25\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Ca Ge Ge Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pa-3\nN (8c) N#N", + "composition": "N8", + "cif_symmetrized": "data_N2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 200.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 8 0.05 0.05 0.05 1.0\n", + "cif_p1": "data_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 200.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.05 0.05 0.05 1.0\n N N1 1 0.45 0.95 0.55 1.0\n N N2 1 0.55 0.45 0.95 1.0\n N N3 1 0.95 0.55 0.45 1.0\n N N4 1 0.95 0.95 0.95 1.0\n N N5 1 0.55 0.05 0.45 1.0\n N N6 1 0.45 0.55 0.05 1.0\n N N7 1 0.05 0.45 0.55 1.0\n", + "zmatrix": "N\nN 1 6.4\nN 2 3.8 1 73\nN 3 3.8 2 60 1 80\nN 3 3.7 4 60 2 -70\nN 3 3.7 4 60 1 30\nN 1 3.7 2 30 4 -58\nN 1 3.7 2 30 3 58", + "mbid": "mb-log-kvrh-06632", + "atom_sequences": "N N N N N N N N", + "atom_sequences_plusplus": "N N N N N N N N 5.86 5.86 5.86 90 90 90", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 90\nN\n0.05 0.05 0.05\nN\n0.45 0.95 0.55\nN\n0.55 0.45 0.95\nN\n0.95 0.55 0.45\nN\n0.95 0.95 0.95\nN\n0.55 0.05 0.45\nN\n0.45 0.55 0.05\nN\n0.05 0.45 0.55", + "slices": "N N N N N N N N 0 4 - - - 1 5 o + o 2 6 o o + 3 7 + o o " + }, + { + "local_env": "Cc\nTe (2a) [Ga][Te][Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nGa (2a) [Te][Ga]([Te])[Te].[Te]\nGa (2a) [Te][Ga]([Te])[Te].[Te]", + "composition": "Ga4Te6", + "cif_symmetrized": "data_Ga2Te3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.36\n_cell_length_b 13.0\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Ga2Te3\n_chemical_formula_sum 'Ga8 Te12'\n_cell_volume 663.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.27 0.92 0.62 1.0\n Ga Ga1 4 0.3 0.25 0.62 1.0\n Te Te2 4 0.4 0.42 0.48 1.0\n Te Te3 4 0.41 0.26 0.01 1.0\n Te Te4 4 0.44 0.08 0.51 1.0\n", + "cif_p1": "data_Ga2Te3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.57\n_cell_length_b 12.81\n_cell_length_c 7.36\n_cell_angle_alpha 30.48\n_cell_angle_beta 54.04\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2Te3\n_chemical_formula_sum 'Ga4 Te6'\n_cell_volume 331.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.12 1.0 0.24 1.0\n Ga Ga1 1 0.12 0.67 0.26 1.0\n Ga Ga2 1 0.62 0.33 0.24 1.0\n Ga Ga3 1 0.62 0.66 0.27 1.0\n Te Te4 1 0.98 0.0 1.0 1.0\n Te Te5 1 0.01 0.33 0.03 1.0\n Te Te6 1 0.51 0.01 0.0 1.0\n Te Te7 1 0.01 0.65 0.01 1.0\n Te Te8 1 0.48 0.33 0.01 1.0\n Te Te9 1 0.51 0.68 0.96 1.0\n", + "zmatrix": "Ga\nGa 1 4.1\nGa 2 4.3 1 122\nGa 1 4.2 2 62 3 -3\nTe 4 5.0 3 64 2 144\nTe 3 6.3 2 73 4 -174\nTe 6 4.2 3 70 2 180\nTe 2 2.7 6 19 3 144\nTe 3 2.6 6 20 7 32\nTe 4 4.8 1 68 5 -64", + "mbid": "mb-log-kvrh-06639", + "atom_sequences": "Ga Ga Ga Ga Te Te Te Te Te Te", + "atom_sequences_plusplus": "Ga Ga Ga Ga Te Te Te Te Te Te 8.57 12.81 7.36 30 54 59", + "crystal_text_llm": "8.6 12.8 7.4\n30 54 59\nGa\n0.12 1.00 0.24\nGa\n0.12 0.67 0.26\nGa\n0.62 0.33 0.24\nGa\n0.62 0.66 0.27\nTe\n0.98 0.00 1.00\nTe\n0.01 0.33 0.03\nTe\n0.51 0.01 0.00\nTe\n0.01 0.65 0.01\nTe\n0.48 0.33 0.01\nTe\n0.51 0.68 0.96", + "slices": "Ga Ga Ga Ga Te Te Te Te Te Te 0 7 o o + 0 4 - + - 0 5 o + o 0 6 o + o 1 7 o o o 1 5 o o + 1 4 - + - 1 9 o o - 2 8 o o o 2 6 o o + 2 9 o o - 2 5 + o o 3 8 o o + 3 9 o o - 3 6 o + o 3 7 + o o " + }, + { + "local_env": "Cmcm\nZr (2c) [Si]1[Si]2[Zr@]34[Zr@@]56[Si]1[Zr]1782[Si]245[Zr@]43[Si]8[Si]1[Si]7[Zr@]624\nSi (2c) [Zr]12345[Zr]678[Zr]9%101[Zr]1%112[Si]2%12%134[Si]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331", + "composition": "Si2Zr2", + "cif_symmetrized": "data_ZrSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.79\n_cell_length_b 9.96\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.36 0.25 1.0\n Si Si1 4 0.0 0.08 0.25 1.0\n", + "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.79\n_cell_length_c 5.33\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr2 Si2'\n_cell_volume 71.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.36 0.71 1.0\n Zr Zr3 1 0.75 0.64 0.29 1.0\n Si Si0 1 0.25 0.08 0.16 1.0\n Si Si1 1 0.75 0.92 0.84 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nSi 1 2.8 2 52\nSi 2 2.8 1 52 3 180", + "mbid": "mb-log-kvrh-06642", + "atom_sequences": "Zr Zr Si Si", + "atom_sequences_plusplus": "Zr Zr Si Si 3.78 3.79 5.33 110 90 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 90 90\nZr\n0.25 0.36 0.71\nZr\n0.75 0.64 0.29\nSi\n0.25 0.08 0.16\nSi\n0.75 0.92 0.84", + "slices": "Zr Zr Si Si 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - - - 2 3 o - - " + }, + { + "local_env": "P4/ncc\nW (4c) [O][W]([O])([O])([O])([O])[O]\nO (4c) [W]O[W]\nO (8f) [W]O[W]", + "composition": "O12W4", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P4/ncc\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 130\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 229.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z+1/2'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.0 0.5 0.23 1.0\n O O1 8 0.22 0.22 0.75 1.0\n O O2 4 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 229.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W12 1 0.25 0.25 0.77 1.0\n W W13 1 0.75 0.75 0.73 1.0\n W W14 1 0.75 0.75 0.23 1.0\n W W15 1 0.25 0.25 0.27 1.0\n O O0 1 0.47 0.53 0.75 1.0\n O O1 1 0.97 0.47 0.75 1.0\n O O2 1 0.53 0.03 0.75 1.0\n O O3 1 0.03 0.97 0.75 1.0\n O O4 1 0.25 0.25 0.0 1.0\n O O5 1 0.75 0.75 0.5 1.0\n O O6 1 0.75 0.75 1.0 1.0\n O O7 1 0.25 0.25 0.5 1.0\n O O8 1 0.97 0.03 0.25 1.0\n O O9 1 0.47 0.97 0.25 1.0\n O O10 1 0.03 0.53 0.25 1.0\n O O11 1 0.53 0.47 0.25 1.0\n", + "zmatrix": "W\nW 1 3.8\nW 2 3.9 1 94\nW 3 3.8 1 43 2 180\nO 1 1.9 2 6 4 -90\nO 2 1.9 5 90 1 -4\nO 1 1.9 5 90 6 -7\nO 5 3.4 1 96 2 180\nO 4 2.1 3 86 1 180\nO 2 1.8 3 0 6 0\nO 2 2.1 5 86 6 -86\nO 4 1.8 1 0 7 0\nO 3 4.1 4 62 9 -90\nO 3 1.9 10 86 4 84\nO 4 1.9 9 86 12 0\nO 3 1.9 4 6 9 -90", + "mbid": "mb-log-kvrh-06655", + "atom_sequences": "W W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W O O O O O O O O O O O O 5.42 5.42 7.8 90 90 90", + "crystal_text_llm": "5.4 5.4 7.8\n90 90 90\nW\n0.25 0.25 0.77\nW\n0.75 0.75 0.73\nW\n0.75 0.75 0.23\nW\n0.25 0.25 0.27\nO\n0.47 0.53 0.75\nO\n0.97 0.47 0.75\nO\n0.53 0.03 0.75\nO\n0.03 0.97 0.75\nO\n0.25 0.25 0.00\nO\n0.75 0.75 0.50\nO\n0.75 0.75 1.00\nO\n0.25 0.25 0.50\nO\n0.97 0.03 0.25\nO\n0.47 0.97 0.25\nO\n0.03 0.53 0.25\nO\n0.53 0.47 0.25", + "slices": "W W W W O O O O O O O O O O O O 0 7 o - o 0 5 - o o 0 6 o o o 0 11 o o o 0 4 o o o 0 8 o o + 1 4 o o o 1 6 o + o 1 5 o o o 1 9 o o o 1 7 + o o 1 10 o o o 2 15 o o o 2 13 o o o 2 14 + o o 2 10 o o - 2 12 o + o 2 9 o o o 3 12 - o o 3 14 o o o 3 13 o - o 3 15 o o o 3 8 o o o 3 11 o o o " + }, + { + "local_env": "P2_1/c\nSe (4e) [Se]1[Nd]2[Nd]345[Se][Nd@@]61[Se][Nd@@]5([Nd@]2([Se]6)[Se]4)[Se]3\nSe (4e) [Se]1[Nd]2[Se][Nd]3[Nd]1[Se][Nd]2[Se][Se]3\nNd (4e) [Se][Nd]1([Se])([Se])([Se])[Se][Se]1.[Se].[Se].[Se]", + "composition": "Nd4Se8", + "cif_symmetrized": "data_NdSe2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 8.55\n_cell_length_b 4.2\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural NdSe2\n_chemical_formula_sum 'Nd4 Se8'\n_cell_volume 303.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.27 0.22 0.13 1.0\n Se Se1 4 0.0 0.69 0.12 1.0\n Se Se2 4 0.37 0.74 0.37 1.0\n", + "cif_p1": "data_NdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 8.44\n_cell_length_c 8.55\n_cell_angle_alpha 89.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSe2\n_chemical_formula_sum 'Nd4 Se8'\n_cell_volume 303.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.28 0.37 0.27 1.0\n Nd Nd1 1 0.72 0.63 0.73 1.0\n Nd Nd2 1 0.22 0.87 0.27 1.0\n Nd Nd3 1 0.78 0.13 0.73 1.0\n Se Se4 1 0.19 0.62 1.0 1.0\n Se Se5 1 0.76 0.13 0.37 1.0\n Se Se6 1 0.24 0.87 0.63 1.0\n Se Se7 1 0.26 0.37 0.63 1.0\n Se Se8 1 0.69 0.88 0.0 1.0\n Se Se9 1 0.74 0.63 0.37 1.0\n Se Se10 1 0.81 0.38 0.0 1.0\n Se Se11 1 0.31 0.12 1.0 1.0\n", + "zmatrix": "Nd\nNd 1 4.8\nNd 1 4.2 2 65\nNd 2 4.2 1 65 3 -180\nSe 2 3.2 4 91 1 109\nSe 1 3.0 4 37 2 133\nSe 2 3.0 3 37 5 -34\nSe 2 3.0 1 38 4 -53\nSe 3 3.0 1 89 7 139\nSe 1 3.0 2 38 3 53\nSe 1 3.2 10 74 6 -74\nSe 4 3.0 8 76 5 49", + "mbid": "mb-log-kvrh-06679", + "atom_sequences": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se 4.2 8.44 8.55 89 90 90", + "crystal_text_llm": "4.2 8.4 8.6\n89 90 90\nNd\n0.28 0.37 0.27\nNd\n0.72 0.63 0.73\nNd\n0.22 0.87 0.27\nNd\n0.78 0.13 0.73\nSe\n0.19 0.62 1.00\nSe\n0.76 0.13 0.37\nSe\n0.24 0.87 0.63\nSe\n0.26 0.37 0.63\nSe\n0.69 0.88 0.00\nSe\n0.74 0.63 0.37\nSe\n0.81 0.38 0.00\nSe\n0.31 0.12 1.00", + "slices": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se 0 5 - o o 0 5 o o o 0 4 o o - 0 10 - o o 0 10 o o o 0 7 o o o 0 9 - o o 0 9 o o o 0 11 o o - 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 8 o o + 1 9 o o o 1 10 o o + 2 4 o o - 2 9 - o o 2 9 o o o 2 8 - o o 2 8 o o o 2 5 - + o 2 5 o + o 2 11 o + - 2 6 o o o 3 5 o o o 3 6 o - o 3 6 + - o 3 11 o o o 3 11 + o o 3 8 o - + 3 7 o o o 3 7 + o o 3 10 o o + 4 10 - o + 4 10 o o + 4 8 - o + 4 8 o o + 4 7 o o o 4 9 - o + 5 11 o o - 5 8 o - o 5 6 o - o 5 6 + - o 5 7 o o o 5 7 + o o 6 9 - o o 6 9 o o o 6 11 o + o 6 8 o o + 7 9 - o o 7 9 o o o 7 10 - o + 8 11 o + - 8 11 + + - 9 10 o o o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "P6_3/mmc\nHo (2d) [Ga]12[Ga]3[Ga]1[Ho]14([Ga]23)([Ga]2[Ga]3[Ga]1[Ga]23)[Ga]1[Ga]2[Ga]4[Ga]12\nGa (6h) [Ga]12[Ga]3[Ga]1[Ga]([Ga]23)[Ho]123[Ga]4[Ho]5673[Ga]1[Ho@@]12[Ga]6[Ho@]71[Ga]45", + "composition": "Ga6Ho2", + "cif_symmetrized": "data_HoGa3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HoGa3\n_chemical_formula_sum 'Ho2 Ga6'\n_cell_volume 155.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.33 0.67 0.75 1.0\n Ga Ga1 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_HoGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGa3\n_chemical_formula_sum 'Ho2 Ga6'\n_cell_volume 155.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.33 0.67 0.75 1.0\n Ho Ho1 1 0.67 0.33 0.25 1.0\n Ga Ga2 1 0.15 0.3 0.25 1.0\n Ga Ga3 1 0.7 0.85 0.25 1.0\n Ga Ga4 1 0.15 0.85 0.25 1.0\n Ga Ga5 1 0.85 0.7 0.75 1.0\n Ga Ga6 1 0.3 0.15 0.75 1.0\n Ga Ga7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Ho\nHo 1 4.3\nGa 1 3.0 2 47\nGa 1 3.0 2 47 3 -102\nGa 1 3.0 3 69 4 75\nGa 4 2.8 2 61 1 62\nGa 3 2.8 2 61 1 -62\nGa 2 3.0 7 69 6 75", + "mbid": "mb-log-kvrh-06681", + "atom_sequences": "Ho Ho Ga Ga Ga Ga Ga Ga", + "atom_sequences_plusplus": "Ho Ho Ga Ga Ga Ga Ga Ga 6.25 6.25 4.58 90 90 120", + "crystal_text_llm": "6.3 6.3 4.6\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nGa\n0.15 0.30 0.25\nGa\n0.70 0.85 0.25\nGa\n0.15 0.85 0.25\nGa\n0.85 0.70 0.75\nGa\n0.30 0.15 0.75\nGa\n0.85 0.15 0.75", + "slices": "Ho Ho Ga Ga Ga Ga Ga Ga 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "I4/mmm\nCo (1a) [O][Co]([O])([O])[O].[Cl].[Cl]\nO (2c) [Co]O[Co]12([Sr][Sr]2)[Sr][Sr]1\nSr (2e) [O][Sr][O].[O].[O].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Sr][Co]1[Sr][Sr]1.Cl[Sr]Cl.Cl[Sr].[Cl].[Cl]", + "composition": "Cl2CoO2Sr2", + "cif_symmetrized": "data_Sr2Co(ClO)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 15.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2Co(ClO)2\n_chemical_formula_sum 'Sr4 Co2 Cl4 O4'\n_cell_volume 257.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.39 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.18 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2Co(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.2\n_cell_angle_alpha 104.47\n_cell_angle_beta 104.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Co(ClO)2\n_chemical_formula_sum 'Sr2 Co1 Cl2 O2'\n_cell_volume 128.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.61 0.61 0.21 1.0\n Sr Sr6 1 0.39 0.39 0.79 1.0\n Co Co4 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.18 0.18 0.36 1.0\n Cl Cl3 1 0.82 0.82 0.64 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 1.0 0.5 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 5.2\nCo 1 3.3 2 86\nCl 3 2.8 1 60 2 0\nCl 2 3.1 1 35 4 -180\nO 3 2.0 1 52 4 -116\nO 1 2.6 6 67 3 -148", + "mbid": "mb-log-kvrh-06683", + "atom_sequences": "Sr Sr Co Cl Cl O O", + "atom_sequences_plusplus": "Sr Sr Co Cl Cl O O 4.1 4.1 8.2 104 104 90", + "crystal_text_llm": "4.1 4.1 8.2\n104 104 89\nSr\n0.61 0.61 0.21\nSr\n0.39 0.39 0.79\nCo\n0.00 0.00 0.00\nCl\n0.18 0.18 0.36\nCl\n0.82 0.82 0.64\nO\n0.50 0.00 0.00\nO\n1.00 0.50 0.00", + "slices": "Sr Sr Co Cl Cl O O 0 5 o o o 0 5 o + o 0 1 o o - 0 6 - o o 0 6 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 6 - o + 1 6 o o + 1 5 o o + 1 5 o + + 2 6 - o o 2 6 - - o 2 5 - o o 2 5 o o o 2 3 o o o 2 4 - - - 3 5 - o o 3 5 o o o 3 6 - - o 3 6 - o o 3 4 - - o 3 4 - o o 3 4 o - o 3 4 o o o 4 5 o + + 4 5 + + + 4 6 o o + 4 6 o + + " + }, + { + "local_env": "I4/mmm\nV (1a) [Pd@@]123[Pd@]45[Pd]673[V]389%10[Pd]%11%121[Pd]123[Pd@@]26[Pd@]31[Pd]19%12[Pd@@]4%11[Pd]458[Pd]7%102[Pd@]314\nPd (1b) [Pd@]123[Pd@]45[V]673[Pd]389%10[V]%11%122[Pd@@]21[Pd]158[V]543[Pd@]37[Pd]6%10%12[Pd@]4%11[V]921[Pd@@]534\nPd (2d) [V]1234[Pd]567[Pd@]83[V@@]39[Pd@@]%102[Pd]2%111[Pd]1%1245[Pd]43%10[V@@]3%11[Pd@]62[V@@]27[Pd]891[Pd]%12432", + "composition": "Pd3V", + "cif_symmetrized": "data_VPd3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 7.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural VPd3\n_chemical_formula_sum 'V2 Pd6'\n_cell_volume 118.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.25 1.0\n Pd Pd2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_VPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 4.79\n_cell_angle_alpha 113.91\n_cell_angle_beta 113.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPd3\n_chemical_formula_sum 'V1 Pd3'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.25 0.75 0.5 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "V\nPd 1 2.8\nPd 2 2.7 1 60\nPd 1 2.7 3 60 2 71", + "mbid": "mb-log-kvrh-06689", + "atom_sequences": "V Pd Pd Pd", + "atom_sequences_plusplus": "V Pd Pd Pd 3.88 3.88 4.79 113 113 90", + "crystal_text_llm": "3.9 3.9 4.8\n113 113 90\nV\n0.00 0.00 0.00\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50\nPd\n0.50 0.50 0.00", + "slices": "V Pd Pd Pd 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o o + 1 3 o + + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P-6m2\nNb (1a) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (1d) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (2g) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2g) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2h) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Nb4Se8", + "cif_symmetrized": "data_NbSe2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 28.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 298.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.25 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n Nb Nb2 1 0.33 0.67 0.5 1.0\n Se Se3 2 0.0 0.0 0.44 1.0\n Se Se4 2 0.33 0.67 0.94 1.0\n Se Se5 2 0.67 0.33 0.69 1.0\n Se Se6 2 0.67 0.33 0.81 1.0\n", + "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 28.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 298.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.25 1.0\n Nb Nb2 1 0.33 0.67 0.5 1.0\n Nb Nb3 1 0.0 0.0 0.75 1.0\n Se Se4 1 0.33 0.67 0.94 1.0\n Se Se5 1 0.67 0.33 0.69 1.0\n Se Se6 1 0.67 0.33 0.31 1.0\n Se Se7 1 0.33 0.67 0.06 1.0\n Se Se8 1 0.67 0.33 0.81 1.0\n Se Se9 1 0.67 0.33 0.19 1.0\n Se Se10 1 0.0 0.0 0.44 1.0\n Se Se11 1 0.0 0.0 0.56 1.0\n", + "zmatrix": "Nb\nNb 1 7.1\nNb 2 7.3 1 164\nNb 3 7.3 2 148 1 180\nSe 4 5.7 3 143 2 -180\nSe 4 2.6 3 44 5 -74\nSe 2 2.6 3 44 1 74\nSe 1 2.6 2 50 7 -60\nSe 4 2.6 6 80 5 -20\nSe 2 2.6 7 80 8 20\nSe 3 2.6 7 43 2 53\nSe 3 2.6 11 80 6 -20", + "mbid": "mb-log-kvrh-06693", + "atom_sequences": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 3.49 3.49 28.22 90 90 120", + "crystal_text_llm": "3.5 3.5 28.2\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.25\nNb\n0.33 0.67 0.50\nNb\n0.00 0.00 0.75\nSe\n0.33 0.67 0.94\nSe\n0.67 0.33 0.69\nSe\n0.67 0.33 0.31\nSe\n0.33 0.67 0.06\nSe\n0.67 0.33 0.81\nSe\n0.67 0.33 0.19\nSe\n0.00 0.00 0.44\nSe\n0.00 0.00 0.56", + "slices": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 0 4 - - - 0 4 o - - 0 4 o o - 0 7 - - o 0 7 o - o 0 7 o o o 1 9 - o o 1 9 - - o 1 9 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 10 o + o 2 10 o o o 2 10 + + o 2 11 o + o 2 11 o o o 2 11 + + o 3 5 - o o 3 5 - - o 3 5 o o o 3 8 - o o 3 8 - - o 3 8 o o o " + }, + { + "local_env": "P6_3/mmc\nY (2a) [O][Y]([O])([O])([O])([O])[O]\nCu (2c) [O][Cu][O]\nO (4f) [Cu]O[Y].[Y][Y]", + "composition": "Cu2O4Y2", + "cif_symmetrized": "data_YCuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 11.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y2 Cu2 O4'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.41 1.0\n", + "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 11.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y2 Cu2 O4'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.0 0.0 0.0 1.0\n Y Y7 1 0.0 0.0 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.75 1.0\n Cu Cu5 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.41 1.0\n O O1 1 0.67 0.33 0.91 1.0\n O O2 1 0.33 0.67 0.09 1.0\n O O3 1 0.67 0.33 0.59 1.0\n", + "zmatrix": "Y\nY 1 5.7\nCu 2 3.5 1 144\nCu 1 3.5 2 36 3 -60\nO 4 1.8 2 36 3 -35\nO 3 1.8 2 144 5 129\nO 4 1.8 1 36 5 180\nO 3 1.8 2 36 5 -51", + "mbid": "mb-log-kvrh-06719", + "atom_sequences": "Y Y Cu Cu O O O O", + "atom_sequences_plusplus": "Y Y Cu Cu O O O O 3.56 3.56 11.45 90 90 120", + "crystal_text_llm": "3.6 3.6 11.4\n90 90 120\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nO\n0.33 0.67 0.41\nO\n0.67 0.33 0.91\nO\n0.33 0.67 0.09\nO\n0.67 0.33 0.59", + "slices": "Y Y Cu Cu O O O O 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 7 o o o 2 5 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nO (1a) [Na]O[Na].[Na][Na].[Na].[Na]\nNa (2c) [O][Na].[O]\nBr (2e) [Na][Na].[Na][Na].[Na]Br.[Na].[Na].[Na].[Na]\nNa (2e) [O][Na].[Br]", + "composition": "Br2Na4O", + "cif_symmetrized": "data_Na4Br2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 15.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na4Br2O\n_chemical_formula_sum 'Na8 Br4 O2'\n_cell_volume 314.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.15 1.0\n Na Na1 4 0.0 0.5 0.0 1.0\n Br Br2 4 0.0 0.0 0.35 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na4Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.21\n_cell_angle_alpha 106.14\n_cell_angle_beta 106.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Br2O\n_chemical_formula_sum 'Na4 Br2 O1'\n_cell_volume 157.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.15 0.15 0.3 1.0\n Na Na2 1 0.0 0.5 0.0 1.0\n Na Na3 1 0.85 0.85 0.7 1.0\n Na Na4 1 0.5 0.0 0.0 1.0\n Br Br5 1 0.35 0.35 0.7 1.0\n Br Br6 1 0.65 0.65 0.3 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.2\nNa 1 4.4 2 96\nNa 2 3.2 1 60 3 94\nBr 1 3.0 3 48 2 -150\nBr 3 3.0 1 48 2 -30\nO 2 2.3 4 45 1 -55", + "mbid": "mb-log-kvrh-06721", + "atom_sequences": "Na Na Na Na Br Br O", + "atom_sequences_plusplus": "Na Na Na Na Br Br O 4.56 4.56 8.21 106 106 90", + "crystal_text_llm": "4.6 4.6 8.2\n106 106 89\nNa\n0.15 0.15 0.30\nNa\n0.00 0.50 0.00\nNa\n0.85 0.85 0.70\nNa\n0.50 0.00 0.00\nBr\n0.35 0.35 0.70\nBr\n0.65 0.65 0.30\nO\n0.00 0.00 0.00", + "slices": "Na Na Na Na Br Br O 0 6 o o o 0 4 o o o 0 5 o o o 0 5 o - o 0 5 - o o 0 5 - - o 1 6 o + o 1 6 o o o 1 4 o o - 1 4 - o - 1 5 o o o 1 5 - o o 2 6 + + + 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 2 5 o o o 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o " + }, + { + "local_env": "P6_3/mmc\nMo (2c) [S][Mo]([S])([S])([S])([S])[S]\nS (4f) [S][Mo]12([S])[S]3[Mo]1([Mo]23([S])[S])([S])[S]", + "composition": "Mo2S4", + "cif_symmetrized": "data_MoS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 14.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.33 0.67 0.25 1.0\n S S1 4 0.33 0.67 0.86 1.0\n", + "cif_p1": "data_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 14.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo4 1 0.67 0.33 0.75 1.0\n Mo Mo5 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.86 1.0\n S S1 1 0.67 0.33 0.36 1.0\n S S2 1 0.33 0.67 0.64 1.0\n S S3 1 0.67 0.33 0.14 1.0\n", + "zmatrix": "Mo\nMo 1 7.7\nS 1 2.4 2 116\nS 2 2.4 1 36 3 180\nS 1 2.4 3 81 4 0\nS 2 2.4 4 81 5 -180", + "mbid": "mb-log-kvrh-06722", + "atom_sequences": "Mo Mo S S S S", + "atom_sequences_plusplus": "Mo Mo S S S S 3.19 3.19 14.88 90 90 120", + "crystal_text_llm": "3.2 3.2 14.9\n90 90 119\nMo\n0.67 0.33 0.75\nMo\n0.33 0.67 0.25\nS\n0.33 0.67 0.86\nS\n0.67 0.33 0.36\nS\n0.33 0.67 0.64\nS\n0.67 0.33 0.14", + "slices": "Mo Mo S S S S 0 4 o o o 0 4 o - o 0 4 + o o 0 2 o o o 0 2 o - o 0 2 + o o 1 5 - o o 1 5 o o o 1 5 o + o 1 3 - o o 1 3 o o o 1 3 o + o " + }, + { + "local_env": "I-4\nSi (1a) [O][Si]([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[Si].[Li]", + "composition": "BLiO4Si", + "cif_symmetrized": "data_LiSiBO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural LiSiBO4\n_chemical_formula_sum 'Li2 Si2 B2 O8'\n_cell_volume 136.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n B B2 2 0.0 0.5 0.75 1.0\n O O3 8 0.15 0.27 0.87 1.0\n", + "cif_p1": "data_LiSiBO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.67\n_cell_angle_alpha 118.48\n_cell_angle_beta 118.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiBO4\n_chemical_formula_sum 'Li1 Si1 B1 O4'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Si Si6 1 0.0 0.0 0.0 1.0\n B B1 1 0.25 0.75 0.5 1.0\n O O2 1 0.14 0.72 0.74 1.0\n O O3 1 0.6 0.02 0.74 1.0\n O O4 1 0.98 0.86 0.26 1.0\n O O5 1 0.28 0.4 0.26 1.0\n", + "zmatrix": "Li\nSi 1 3.1\nB 1 2.8 2 56\nO 3 1.5 2 89 1 -165\nO 2 3.2 4 72 3 112\nO 1 2.1 3 109 2 -153\nO 3 1.5 2 27 1 -28", + "mbid": "mb-log-kvrh-06726", + "atom_sequences": "Li Si B O O O O", + "atom_sequences_plusplus": "Li Si B O O O O 4.45 4.45 4.67 118 118 90", + "crystal_text_llm": "4.5 4.5 4.7\n118 118 89\nLi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00\nB\n0.25 0.75 0.50\nO\n0.14 0.72 0.74\nO\n0.60 0.02 0.74\nO\n0.98 0.86 0.26\nO\n0.28 0.40 0.26", + "slices": "Li Si B O O O O 0 6 o o o 0 3 o o - 0 4 o o - 0 5 o o o 1 4 - o - 1 3 o - - 1 5 - - o 1 6 o o o 2 3 o o o 2 5 - o o 2 6 o o o 2 4 o + o " + }, + { + "local_env": "P-1\nMn (2i) [P][Mn]([P])([P])([P])([P])[P]\nP (2i) [P][P]([Mn])([Mn])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]1([P])[Mn][Mn]1", + "composition": "Mn2P8", + "cif_symmetrized": "data_MnP4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.11\n_cell_length_b 5.84\n_cell_length_c 5.87\n_cell_angle_alpha 69.19\n_cell_angle_beta 64.21\n_cell_angle_gamma 86.25\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.72 0.78 1.0\n P P1 2 0.12 0.15 0.58 1.0\n P P2 2 0.13 0.67 0.12 1.0\n P P3 2 0.44 0.2 0.95 1.0\n P P4 2 0.45 0.7 0.49 1.0\n", + "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.84\n_cell_length_c 5.87\n_cell_angle_alpha 107.34\n_cell_angle_beta 115.84\n_cell_angle_gamma 93.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.79 0.28 0.78 1.0\n Mn Mn9 1 0.21 0.72 0.22 1.0\n P P0 1 0.4 0.8 0.95 1.0\n P P1 1 0.6 0.2 0.05 1.0\n P P2 1 0.94 0.3 0.49 1.0\n P P3 1 0.06 0.7 0.51 1.0\n P P4 1 0.25 0.33 0.12 1.0\n P P5 1 0.75 0.67 0.88 1.0\n P P6 1 0.3 0.15 0.42 1.0\n P P7 1 0.7 0.85 0.58 1.0\n", + "zmatrix": "Mn\nMn 1 4.9\nP 1 3.9 2 51\nP 2 3.9 1 51 3 180\nP 1 2.2 4 30 2 -114\nP 2 2.2 3 30 1 114\nP 4 2.2 2 29 6 42\nP 3 2.2 1 29 5 -42\nP 7 2.2 1 34 5 141\nP 8 2.2 2 34 6 -141", + "mbid": "mb-log-kvrh-06728", + "atom_sequences": "Mn Mn P P P P P P P P", + "atom_sequences_plusplus": "Mn Mn P P P P P P P P 5.11 5.84 5.87 107 115 93", + "crystal_text_llm": "5.1 5.8 5.9\n107 115 93\nMn\n0.79 0.28 0.78\nMn\n0.21 0.72 0.22\nP\n0.40 0.80 0.95\nP\n0.60 0.20 0.05\nP\n0.94 0.30 0.49\nP\n0.06 0.70 0.51\nP\n0.25 0.33 0.12\nP\n0.75 0.67 0.88\nP\n0.30 0.15 0.42\nP\n0.70 0.85 0.58", + "slices": "Mn Mn P P P P P P P P 0 8 o o o 0 3 o o + 0 7 o o o 0 9 o - o 0 4 o o o 0 6 + o + 1 7 - o - 1 5 o o o 1 8 o + o 1 6 o o o 1 2 o o - 1 9 o o o 2 5 o o o 2 7 o o o 2 3 o + + 3 6 o o o 3 4 o o o 4 8 + o o 4 5 + o o 5 9 - o o 6 8 o o o 7 9 o o o " + }, + { + "local_env": "P-42_1m\nW (4e) [O][W]([O])([O])([O])([O])[O]\nO (4e) [W]O[W]\nO (8f) [W]O[W]", + "composition": "O12W4", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 231.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.24 0.74 0.04 1.0\n O O1 8 0.0 0.25 0.0 1.0\n O O2 4 0.24 0.74 0.51 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 7.7\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 231.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.04 0.24 0.26 1.0\n W W1 1 0.04 0.76 0.74 1.0\n W W2 1 0.96 0.26 0.76 1.0\n W W3 1 0.96 0.74 0.24 1.0\n O O4 1 0.51 0.24 0.26 1.0\n O O5 1 0.49 0.74 0.24 1.0\n O O6 1 0.51 0.76 0.74 1.0\n O O7 1 0.49 0.26 0.76 1.0\n O O8 1 0.0 0.75 0.5 1.0\n O O9 1 1.0 0.75 1.0 1.0\n O O10 1 1.0 0.5 0.25 1.0\n O O11 1 0.0 0.25 0.5 1.0\n O O12 1 1.0 0.5 0.75 1.0\n O O13 1 0.0 1.0 0.25 1.0\n O O14 1 0.0 0.0 0.75 1.0\n O O15 1 1.0 0.25 0.0 1.0\n", + "zmatrix": "W\nW 1 5.5\nW 2 5.3 1 59\nW 1 5.3 2 59 3 -74\nO 1 1.8 4 46 3 -57\nO 4 1.8 5 66 2 -48\nO 2 1.8 6 66 3 48\nO 3 1.8 7 66 5 -66\nO 2 1.9 6 29 7 -178\nO 7 2.7 3 71 2 132\nO 4 1.9 5 29 6 178\nO 1 1.9 8 29 5 -178\nO 3 1.9 10 28 7 52\nO 9 2.7 6 61 2 123\nO 12 2.7 8 61 1 123\nO 11 2.7 5 61 4 -123", + "mbid": "mb-log-kvrh-06742", + "atom_sequences": "W W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W O O O O O O O O O O O O 3.9 7.7 7.7 90 90 90", + "crystal_text_llm": "3.9 7.7 7.7\n89 90 90\nW\n0.04 0.24 0.26\nW\n0.04 0.76 0.74\nW\n0.96 0.26 0.76\nW\n0.96 0.74 0.24\nO\n0.51 0.24 0.26\nO\n0.49 0.74 0.24\nO\n0.51 0.76 0.74\nO\n0.49 0.26 0.76\nO\n0.00 0.75 0.50\nO\n1.00 0.75 1.00\nO\n1.00 0.50 0.25\nO\n0.00 0.25 0.50\nO\n1.00 0.50 0.75\nO\n0.00 1.00 0.25\nO\n0.00 0.00 0.75\nO\n1.00 0.25 0.00", + "slices": "W W W W O O O O O O O O O O O O 0 13 o - o 0 15 - o o 0 10 - o o 0 4 - o o 0 4 o o o 0 11 o o o 1 8 o o o 1 12 - o o 1 9 - o o 1 6 - o o 1 6 o o o 1 14 o + o 2 7 o o o 2 7 + o o 2 14 + o o 2 11 + o o 2 15 o o + 2 12 o o o 3 5 o o o 3 5 + o o 3 10 o o o 3 9 o o - 3 13 + o o 3 8 + o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Ti]12345[Pd]6789[Pd]%10%111[Ti]1%12%135[Pd@]53[Ti]3%142[Pd@@]24[Ti]47%10[Ti]7%10%142[Pd]263[Ti]39%125[Pd@@]5%13[Ti]68%111[Ti]7235[Pd@@]4%106\nTi (1b) [Pd]1[Pd]2[Pd]34[Pd]5[Ti]6782[Pd]([Pd]1([Pd]5)[Pd]6[Pd]37)[Pd]48\nPd (2g) [Pd]1[Ti]23[Pd][Ti]456[Pd]789%10[Ti]%11%121[Ti]48([Pd]2)[Pd]6%10%12[Ti]59%11[Pd]37\nTi (2h) [Pd]1[Pd]2[Pd]345[Ti]6782[Pd]([Ti]1([Pd][Pd]47)[Pd][Pd]36)[Pd]58\nPd (2h) [Pd]1[Ti]234[Pd][Ti]567[Ti]891[Pd]1%1045[Pd]468[Ti]91([Pd]2)[Ti]7%104[Pd]3", + "composition": "Pd5Ti3", + "cif_symmetrized": "data_Ti3Pd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ti3Pd5\n_chemical_formula_sum 'Ti3 Pd5'\n_cell_volume 126.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.5 0.5 0.14 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.24 1.0\n Pd Pd3 2 0.5 0.5 0.38 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Pd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Pd5\n_chemical_formula_sum 'Ti3 Pd5'\n_cell_volume 126.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.14 1.0\n Ti Ti1 1 0.5 0.5 0.86 1.0\n Ti Ti2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.24 1.0\n Pd Pd4 1 0.5 0.5 0.62 1.0\n Pd Pd5 1 0.5 0.5 0.38 1.0\n Pd Pd6 1 0.0 0.0 0.76 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 8.4\nTi 1 4.8 2 29\nPd 1 2.6 3 33 2 -180\nPd 3 2.7 2 30 4 0\nPd 3 2.7 5 61 1 0\nPd 2 2.6 5 63 3 0\nPd 4 2.8 1 63 6 180", + "mbid": "mb-log-kvrh-06747", + "atom_sequences": "Ti Ti Ti Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ti Ti Ti Pd Pd Pd Pd Pd 3.31 3.31 11.5 90 90 90", + "crystal_text_llm": "3.3 3.3 11.5\n90 90 90\nTi\n0.50 0.50 0.14\nTi\n0.50 0.50 0.86\nTi\n0.00 0.00 0.50\nPd\n0.00 0.00 0.24\nPd\n0.50 0.50 0.62\nPd\n0.50 0.50 0.38\nPd\n0.00 0.00 0.76\nPd\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Pd Pd Pd Pd Pd 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 5 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 7 o o + 1 7 o + + 1 7 + o + 1 7 + + + 1 4 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 - - o 2 4 - o o 2 4 o - o 2 4 o o o 2 3 o o o 2 6 o o o 3 5 - - o 3 5 - o o 3 5 o - o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 4 6 + o o 4 6 + + o 4 5 o o o 6 7 o o + 7 7 + o o 7 7 o + o " + }, + { + "local_env": "Amm2\nO (1a) O1[Ti][Ba][Ti]1\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Ti]", + "composition": "BaO3Ti", + "cif_symmetrized": "data_BaTiO3\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.99\n_cell_length_b 5.81\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba2 Ti2 O6'\n_cell_volume 135.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.01 1.0\n Ti Ti1 2 0.5 0.0 0.52 1.0\n O O2 4 0.5 0.24 0.73 1.0\n O O3 2 0.0 0.0 0.48 1.0\n", + "cif_p1": "data_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 67.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.01 0.99 1.0\n Ti Ti3 1 0.5 0.52 0.48 1.0\n O O0 1 0.5 0.49 0.03 1.0\n O O1 1 0.5 0.97 0.51 1.0\n O O2 1 0.0 0.48 0.52 1.0\n", + "zmatrix": "Ba\nTi 1 3.6\nO 2 1.9 1 123\nO 2 1.9 3 98 1 -139\nO 2 2.0 1 50 3 65", + "mbid": "mb-log-kvrh-06750", + "atom_sequences": "Ba Ti O O O", + "atom_sequences_plusplus": "Ba Ti O O O 3.99 4.12 4.12 90 90 90", + "crystal_text_llm": "4.0 4.1 4.1\n90 90 90\nBa\n0.00 0.01 0.99\nTi\n0.50 0.52 0.48\nO\n0.50 0.49 0.03\nO\n0.50 0.97 0.51\nO\n0.00 0.48 0.52", + "slices": "Ba Ti O O O 0 3 - - o 0 3 - - + 0 3 o - o 0 3 o - + 0 2 - - + 0 2 - o + 0 2 o - + 0 2 o o + 0 4 o - o 0 4 o - + 0 4 o o o 0 4 o o + 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o o + 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Pnma\nZr (4a) [S][Zr]([S])([S])([S])([S])[S]\nSr (4c) [S][Sr][S].[S].[S].[S].[S].[S].[S]\nS (4c) [Sr]S([Zr])([Zr])[Sr]\nS (8d) [Sr][S]([Zr])([Zr])([Sr])[Sr]", + "composition": "S12Sr4Zr4", + "cif_symmetrized": "data_SrZrS3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.18\n_cell_length_b 9.85\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrZrS3\n_chemical_formula_sum 'Sr4 Zr4 S12'\n_cell_volume 480.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.08 0.25 0.48 1.0\n Zr Zr1 4 0.0 0.0 0.0 1.0\n S S2 8 0.2 0.55 0.69 1.0\n S S3 4 0.02 0.75 0.1 1.0\n", + "cif_p1": "data_SrZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 7.18\n_cell_length_c 9.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrS3\n_chemical_formula_sum 'Sr4 Zr4 S12'\n_cell_volume 480.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.48 0.08 0.25 1.0\n Sr Sr13 1 0.98 0.42 0.75 1.0\n Sr Sr14 1 0.02 0.58 0.25 1.0\n Sr Sr15 1 0.52 0.92 0.75 1.0\n Zr Zr16 1 0.0 0.0 0.0 1.0\n Zr Zr17 1 0.5 0.5 0.0 1.0\n Zr Zr18 1 0.5 0.5 0.5 1.0\n Zr Zr19 1 0.0 0.0 0.5 1.0\n S S0 1 0.4 0.52 0.75 1.0\n S S1 1 0.9 0.98 0.25 1.0\n S S2 1 0.1 0.02 0.75 1.0\n S S3 1 0.6 0.48 0.25 1.0\n S S4 1 0.19 0.3 0.05 1.0\n S S5 1 0.69 0.2 0.95 1.0\n S S6 1 0.31 0.8 0.45 1.0\n S S7 1 0.81 0.7 0.55 1.0\n S S8 1 0.19 0.3 0.45 1.0\n S S9 1 0.69 0.2 0.55 1.0\n S S10 1 0.31 0.8 0.05 1.0\n S S11 1 0.81 0.7 0.95 1.0\n", + "zmatrix": "Sr\nSr 1 6.5\nSr 1 4.7 2 93\nSr 2 4.7 3 52 1 -180\nZr 1 4.1 3 66 2 171\nZr 1 3.9 3 56 5 89\nZr 1 3.9 4 0 3 99\nZr 1 4.1 3 66 5 -82\nS 7 2.6 4 50 2 77\nS 6 5.0 7 61 4 35\nS 8 2.6 9 51 7 152\nS 6 2.6 7 15 1 -81\nS 6 2.6 5 17 3 0\nS 2 3.2 9 60 11 -46\nS 7 2.6 3 51 4 -19\nS 7 2.6 2 47 4 57\nS 7 2.6 8 17 3 0\nS 7 2.6 2 51 1 19\nS 6 2.6 3 51 12 -108\nS 2 3.0 4 42 9 -102", + "mbid": "mb-log-kvrh-06760", + "atom_sequences": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S 6.79 7.18 9.85 90 90 90", + "crystal_text_llm": "6.8 7.2 9.8\n90 90 90\nSr\n0.48 0.08 0.25\nSr\n0.98 0.42 0.75\nSr\n0.02 0.58 0.25\nSr\n0.52 0.92 0.75\nZr\n0.00 0.00 0.00\nZr\n0.50 0.50 0.00\nZr\n0.50 0.50 0.50\nZr\n0.00 0.00 0.50\nS\n0.40 0.52 0.75\nS\n0.90 0.98 0.25\nS\n0.10 0.02 0.75\nS\n0.60 0.48 0.25\nS\n0.19 0.30 0.05\nS\n0.69 0.20 0.95\nS\n0.31 0.80 0.45\nS\n0.81 0.70 0.55\nS\n0.19 0.30 0.45\nS\n0.69 0.20 0.55\nS\n0.31 0.80 0.05\nS\n0.81 0.70 0.95", + "slices": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S 0 18 o - o 0 14 o - o 0 12 o o o 0 16 o o o 0 9 o - o 0 13 o o - 0 17 o o o 0 11 o o o 1 17 o o o 1 13 o o o 1 15 o o o 1 19 o o o 1 16 + o o 1 12 + o + 1 10 + o o 1 8 + o o 2 11 - o o 2 19 - o - 2 15 - o o 2 9 - o o 2 12 o o o 2 16 o o o 2 18 o o o 2 14 o o o 3 14 o o o 3 18 o o + 3 8 o o o 3 10 o + o 3 15 o o o 3 19 o o o 3 17 o + o 3 13 o + o 4 19 - - - 4 9 - - o 4 13 - o - 4 18 o - o 4 10 o o - 4 12 o o o 5 12 o o o 5 8 o o - 5 18 o o o 5 13 o o - 5 11 o o o 5 19 o o - 6 16 o o o 6 14 o o o 6 8 o o o 6 11 o o o 6 17 o o o 6 15 o o o 7 9 - - o 7 15 - - o 7 17 - o o 7 14 o - o 7 16 o o o 7 10 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) F[Al](F)(F)(F)(F)F\nF (3d) F[Al].[Al]", + "composition": "AlF3", + "cif_symmetrized": "data_AlF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al1 F3'\n_cell_volume 48.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al1 F3'\n_cell_volume 48.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n F F1 1 0.0 0.0 0.5 1.0\n F F2 1 0.0 0.5 0.0 1.0\n F F3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Al\nF 1 1.8\nF 1 1.8 2 90\nF 1 1.8 2 90 3 90", + "mbid": "mb-log-kvrh-06769", + "atom_sequences": "Al F F F", + "atom_sequences_plusplus": "Al F F F 3.64 3.64 3.64 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nAl\n0.00 0.00 0.00\nF\n0.00 0.00 0.50\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", + "slices": "Al F F F 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "P6_3mc\nI (2a) I[Pb].[Pb].[Pb]\nPb (2b) I[Pb](I)(I)I.[I].[I]\nI (2b) I[Pb].[Pb].[Pb]", + "composition": "I4Pb2", + "cif_symmetrized": "data_PbI2\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb2 I4'\n_cell_volume 298.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.33 0.67 0.0 1.0\n I I1 2 0.0 0.0 0.12 1.0\n I I2 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_PbI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb2 I4'\n_cell_volume 298.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.67 0.33 0.5 1.0\n Pb Pb1 1 0.33 0.67 0.0 1.0\n I I2 1 0.67 0.33 0.88 1.0\n I I3 1 0.0 0.0 0.12 1.0\n I I4 1 0.0 0.0 0.62 1.0\n I I5 1 0.33 0.67 0.38 1.0\n", + "zmatrix": "Pb\nPb 1 8.4\nI 1 6.0 2 161\nI 2 3.3 1 48 3 -106\nI 1 3.3 3 55 4 0\nI 1 3.3 5 89 4 45", + "mbid": "mb-log-kvrh-06793", + "atom_sequences": "Pb Pb I I I I", + "atom_sequences_plusplus": "Pb Pb I I I I 4.66 4.66 15.84 90 90 120", + "crystal_text_llm": "4.7 4.7 15.8\n90 90 119\nPb\n0.67 0.33 0.50\nPb\n0.33 0.67 0.00\nI\n0.67 0.33 0.88\nI\n0.00 0.00 0.12\nI\n0.00 0.00 0.62\nI\n0.33 0.67 0.38", + "slices": "Pb Pb I I I I 0 4 o o o 0 4 + o o 0 4 + + o 0 5 o o o 0 5 o - o 0 5 + o o 1 2 - o - 1 2 o o - 1 2 o + - 1 3 o + o 1 3 o o o 1 3 + + o " + }, + { + "local_env": "P3m1\nCu (1a) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1a) [Cu][Cu](I)([Cu])[Cu]\nCu (1b) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1b) [Cu][Cu](I)([Cu])[Cu]", + "composition": "Cu2I2", + "cif_symmetrized": "data_CuI\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.33 0.67 0.41 1.0\n I I1 2 0.33 0.67 0.76 1.0\n", + "cif_p1": "data_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.33 0.67 0.85 1.0\n Cu Cu1 1 0.0 0.0 0.66 1.0\n I I2 1 0.0 0.0 0.01 1.0\n I I3 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nI 2 4.8 1 120\nI 1 2.6 2 60 3 0", + "mbid": "mb-log-kvrh-06797", + "atom_sequences": "Cu Cu I I", + "atom_sequences_plusplus": "Cu Cu I I 4.16 4.16 7.44 90 90 120", + "crystal_text_llm": "4.2 4.2 7.4\n90 90 119\nCu\n0.33 0.67 0.85\nCu\n0.00 0.00 0.66\nI\n0.00 0.00 0.01\nI\n0.33 0.67 0.50", + "slices": "Cu Cu I I 0 1 o + o 0 1 o o o 0 1 + + o 0 2 o + + 0 2 o o + 0 2 + + + 0 3 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nAg (1a) [Zn]12[Ag@]34[Zn@]56[Ag@]72[Zn@@]28[Ag@@]91[Zn@@]14[Ag]4%1062[Zn@@]23[Ag@]35[Zn@@]7%10[Ag@@]58[Zn@@]94[Ag@@]12[Zn]35\nZn (1b) [Ag]12345[Zn@]67[Ag]89%104[Zn@]43[Ag]3%11%125[Zn]5%13%141[Ag]1%1568[Ag]68%16%14[Ag@]%14([Zn@@]23[Ag@@]75[Zn@@]%15%16%14)[Zn@@]%128[Ag]94%11%13[Zn@]%1016", + "composition": "AgZn", + "cif_symmetrized": "data_ZnAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZnAg\n_chemical_formula_sum 'Zn1 Ag1'\n_cell_volume 32.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAg\n_chemical_formula_sum 'Zn1 Ag1'\n_cell_volume 32.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nAg 1 2.8", + "mbid": "mb-log-kvrh-06801", + "atom_sequences": "Zn Ag", + "atom_sequences_plusplus": "Zn Ag 3.19 3.19 3.19 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nZn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", + "slices": "Zn Ag 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnnm\nNi (2a) F[Ni](F)(F)(F)(F)F\nF (4g) F[Ni].[Ni].[Ni]", + "composition": "F4Ni2", + "cif_symmetrized": "data_NiF2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.64\n_cell_length_b 4.74\n_cell_length_c 3.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n F F1 4 0.21 0.82 0.5 1.0\n", + "cif_p1": "data_NiF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 4.64\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.29 0.32 1.0\n F F3 1 0.5 0.21 0.82 1.0\n F F4 1 0.0 0.71 0.68 1.0\n F F5 1 0.5 0.79 0.18 1.0\n", + "zmatrix": "Ni\nNi 1 3.7\nF 1 2.0 2 25\nF 2 2.0 3 90 1 -100\nF 2 2.0 3 80 4 -90\nF 2 2.0 5 90 3 90", + "mbid": "mb-log-kvrh-06802", + "atom_sequences": "Ni Ni F F F F", + "atom_sequences_plusplus": "Ni Ni F F F F 3.12 4.64 4.74 90 90 90", + "crystal_text_llm": "3.1 4.6 4.7\n90 90 90\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nF\n0.00 0.29 0.32\nF\n0.50 0.21 0.82\nF\n0.00 0.71 0.68\nF\n0.50 0.79 0.18", + "slices": "Ni Ni F F F F 0 5 - - o 0 5 o - o 0 3 - o - 0 3 o o - 0 4 o - - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 + o o 1 3 o o o 1 5 o o o " + }, + { + "local_env": "Pna2_1\nLi (4a) [Li][Se].[Se].[Se].[Se]\nSe (4a) [Li][Se][Li].[In].[In]\nSe (4a) [Li][Se][Li].[In].[In]\nIn (4a) [Se][In]([Se])[Se].[Se]", + "composition": "In4Li4Se8", + "cif_symmetrized": "data_LiInSe2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 7.34\n_cell_length_b 8.57\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiInSe2\n_chemical_formula_sum 'Li4 In4 Se8'\n_cell_volume 436.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.09 0.62 1.0 1.0\n In In1 4 0.08 0.13 1.0 1.0\n Se Se2 4 0.08 0.13 0.62 1.0\n Se Se3 4 0.08 0.62 0.63 1.0\n", + "cif_p1": "data_LiInSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 7.34\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInSe2\n_chemical_formula_sum 'Li4 In4 Se8'\n_cell_volume 436.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.59 0.88 1.0\n Li Li1 1 0.5 0.41 0.12 1.0\n Li Li2 1 0.5 0.91 0.38 1.0\n Li Li3 1 1.0 0.09 0.62 1.0\n In In12 1 1.0 0.58 0.37 1.0\n In In13 1 0.5 0.42 0.63 1.0\n In In14 1 0.5 0.92 0.87 1.0\n In In15 1 1.0 0.08 0.13 1.0\n Se Se4 1 0.62 0.08 0.13 1.0\n Se Se5 1 0.12 0.92 0.87 1.0\n Se Se6 1 0.12 0.42 0.63 1.0\n Se Se7 1 0.62 0.58 0.37 1.0\n Se Se8 1 0.13 0.42 0.12 1.0\n Se Se9 1 0.63 0.58 0.88 1.0\n Se Se10 1 0.63 0.08 0.62 1.0\n Se Se11 1 0.13 0.92 0.38 1.0\n", + "zmatrix": "Li\nLi 1 7.4\nLi 2 4.3 1 54\nLi 1 4.3 2 54 3 -180\nIn 4 4.2 3 31 2 89\nIn 3 4.2 4 30 1 -89\nIn 1 4.2 6 60 3 55\nIn 5 4.2 2 60 4 55\nSe 2 2.6 8 36 5 -143\nSe 7 2.6 6 90 3 89\nSe 6 2.6 10 58 3 -107\nSe 3 2.6 2 35 6 35\nSe 2 2.6 12 109 9 120\nSe 1 2.6 6 36 7 37\nSe 4 2.6 6 36 9 -68\nSe 3 2.6 10 57 12 107", + "mbid": "mb-log-kvrh-06807", + "atom_sequences": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se 6.94 7.34 8.57 90 90 90", + "crystal_text_llm": "6.9 7.3 8.6\n90 90 90\nLi\n1.00 0.59 0.88\nLi\n0.50 0.41 0.12\nLi\n0.50 0.91 0.38\nLi\n1.00 0.09 0.62\nIn\n1.00 0.58 0.37\nIn\n0.50 0.42 0.63\nIn\n0.50 0.92 0.87\nIn\n1.00 0.08 0.13\nSe\n0.62 0.08 0.13\nSe\n0.12 0.92 0.87\nSe\n0.12 0.42 0.63\nSe\n0.62 0.58 0.37\nSe\n0.13 0.42 0.12\nSe\n0.63 0.58 0.88\nSe\n0.63 0.08 0.62\nSe\n0.13 0.92 0.38", + "slices": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se 0 13 o o o 0 10 + o o 0 12 + o + 0 9 + o o 1 12 o o o 1 8 o o o 1 13 o o - 1 11 o o o 2 15 o o o 2 11 o o o 2 8 o + o 2 14 o + o 3 14 o o o 3 15 + - o 3 9 + - o 3 10 + o o 4 11 o o o 4 12 + o o 4 10 + o o 4 15 + o o 5 10 o o o 5 14 o o o 5 11 o o o 5 13 o o o 6 9 o o o 6 13 o o o 6 14 o + o 6 8 o + + 7 8 o o o 7 9 + - - 7 15 + - o 7 12 + o o " + }, + { + "local_env": "R-3m\nAu (1a) [O][Au]123([O])[Au]4[Au]3[Au][Au]2[Au]1[Au]4\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Au]", + "composition": "AuCoO2", + "cif_symmetrized": "data_CoAuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 18.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoAuO2\n_chemical_formula_sum 'Co3 Au3 O6'\n_cell_volume 136.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 -0.0 -0.0 0.5 1.0\n Au Au1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CoAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 6.37\n_cell_angle_alpha 76.75\n_cell_angle_beta 76.75\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuO2\n_chemical_formula_sum 'Co1 Au1 O2'\n_cell_volume 45.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Co\nAu 1 4.6\nO 1 1.9 2 108\nO 1 1.9 3 180 2 -33", + "mbid": "mb-log-kvrh-06833", + "atom_sequences": "Co Au O O", + "atom_sequences_plusplus": "Co Au O O 2.92 2.92 6.37 76 76 60", + "crystal_text_llm": "2.9 2.9 6.4\n76 76 60\nCo\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Co Au O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "P6_3mc\nAg (2b) I[Ag](I)(I)I\nI (2b) [Ag]I.[Ag].[Ag].[Ag]", + "composition": "Ag2I2", + "cif_symmetrized": "data_AgI\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 7.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.33 0.67 0.0 1.0\n I I1 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 7.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.33 0.67 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.5 1.0\n I I2 1 0.33 0.67 0.38 1.0\n I I3 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Ag\nAg 1 4.7\nI 2 2.9 1 36\nI 2 2.9 3 109 1 180", + "mbid": "mb-log-kvrh-06836", + "atom_sequences": "Ag Ag I I", + "atom_sequences_plusplus": "Ag Ag I I 4.71 4.71 7.61 90 90 120", + "crystal_text_llm": "4.7 4.7 7.6\n90 90 120\nAg\n0.33 0.67 0.00\nAg\n0.67 0.33 0.50\nI\n0.33 0.67 0.38\nI\n0.67 0.33 0.88", + "slices": "Ag Ag I I 0 3 - o - 0 3 o o - 0 3 o + - 0 2 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Nd]1[Si]2345[Si]1([Nd]2)([Nd]3)[Nd]1[Si@@]25[Nd]3[Si]4[Nd@@]123\nMn (2c) [Nd]1[Si]234[Nd][Si]561[Mn]1789%104[Mn]2[Si]29([Mn]68)[Nd][Si]%10([Mn]31)([Mn]57)[Nd]2\nSi (2c) [Nd]1[Si]234[Si]5671[Mn@]18[Nd@@]93[Nd]3%104[Nd@@]42[Mn@]51[Mn]7%104[Mn]6893\nNd (2c) [Si]1[Si]2[Si]3[Mn@]45[Si]6[Si]1[Nd]1782[Si]2[Si@@]98[Mn@]34[Mn@@]39[Si@]7([Si]1[Si]2)[Mn@]563", + "composition": "Mn2Nd2Si4", + "cif_symmetrized": "data_NdMnSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.07\n_cell_length_b 17.6\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NdMnSi2\n_chemical_formula_sum 'Nd4 Mn4 Si8'\n_cell_volume 285.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.1 0.75 1.0\n Mn Mn1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.32 0.75 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_NdMnSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.07\n_cell_length_c 9.03\n_cell_angle_alpha 103.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdMnSi2\n_chemical_formula_sum 'Nd2 Mn2 Si4'\n_cell_volume 142.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.25 0.9 0.8 1.0\n Nd Nd7 1 0.75 0.1 0.2 1.0\n Mn Mn4 1 0.75 0.75 0.5 1.0\n Mn Mn5 1 0.25 0.25 0.5 1.0\n Si Si0 1 0.25 0.68 0.36 1.0\n Si Si1 1 0.75 0.32 0.64 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n", + "zmatrix": "Nd\nNd 1 6.0\nMn 1 3.3 2 26\nMn 3 2.8 2 64 1 0\nSi 3 2.4 4 54 2 77\nSi 4 2.4 3 54 1 -77\nSi 6 2.5 1 65 4 -141\nSi 5 2.5 2 65 3 141", + "mbid": "mb-log-kvrh-06852", + "atom_sequences": "Nd Nd Mn Mn Si Si Si Si", + "atom_sequences_plusplus": "Nd Nd Mn Mn Si Si Si Si 3.99 4.07 9.03 103 90 90", + "crystal_text_llm": "4.0 4.1 9.0\n103 90 90\nNd\n0.25 0.90 0.80\nNd\n0.75 0.10 0.20\nMn\n0.75 0.75 0.50\nMn\n0.25 0.25 0.50\nSi\n0.25 0.68 0.36\nSi\n0.75 0.32 0.64\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07", + "slices": "Nd Nd Mn Mn Si Si Si Si 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 2 - o o 0 2 o o o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 o + o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 3 o o o 1 3 + o o 1 6 o - - 1 6 o o - 1 2 o - o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 o + o 3 5 - o o 3 5 o o o 3 4 o - o 3 4 o o o 4 7 o o o 5 6 o o o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P3m1\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nSi (1b) [C][Si]([C])([C])[C]\nC (1b) [Si]C([Si])([Si])[Si]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]", + "composition": "C5Si5", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 12.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si5 C5'\n_cell_volume 104.89\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.0 0.0 0.6 1.0\n Si Si2 1 0.33 0.67 0.2 1.0\n Si Si3 1 0.67 0.33 0.4 1.0\n Si Si4 1 0.67 0.33 0.8 1.0\n C C5 1 0.0 0.0 0.15 1.0\n C C6 1 0.0 0.0 0.75 1.0\n C C7 1 0.33 0.67 0.35 1.0\n C C8 1 0.67 0.33 0.55 1.0\n C C9 1 0.67 0.33 0.95 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 12.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si5 C5'\n_cell_volume 104.89\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.4 1.0\n Si Si1 1 0.67 0.33 0.8 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.33 0.67 0.2 1.0\n Si Si4 1 0.0 0.0 0.6 1.0\n C C5 1 0.67 0.33 0.95 1.0\n C C6 1 0.33 0.67 0.35 1.0\n C C7 1 0.0 0.0 0.15 1.0\n C C8 1 0.67 0.33 0.55 1.0\n C C9 1 0.0 0.0 0.75 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 1 5.4 2 161\nSi 3 3.1 1 30 2 90\nSi 1 3.1 2 35 4 -60\nC 2 1.9 5 145 1 -180\nC 1 1.9 4 35 5 -35\nC 4 1.9 3 35 7 0\nC 5 1.9 1 35 7 -125\nC 2 1.9 5 35 6 0", + "mbid": "mb-log-kvrh-06857", + "atom_sequences": "Si Si Si Si Si C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si C C C C C 3.09 3.09 12.65 90 90 120", + "crystal_text_llm": "3.1 3.1 12.7\n90 90 119\nSi\n0.67 0.33 0.40\nSi\n0.67 0.33 0.80\nSi\n0.00 0.00 0.00\nSi\n0.33 0.67 0.20\nSi\n0.00 0.00 0.60\nC\n0.67 0.33 0.95\nC\n0.33 0.67 0.35\nC\n0.00 0.00 0.15\nC\n0.67 0.33 0.55\nC\n0.00 0.00 0.75", + "slices": "Si Si Si Si Si C C C C C 0 6 o o o 0 6 o - o 0 6 + o o 0 8 o o o 1 9 o o o 1 9 + o o 1 9 + + o 1 5 o o o 2 5 - o - 2 5 - - - 2 5 o o - 2 7 o o o 3 7 o + o 3 7 o o o 3 7 + + o 3 6 o o o 4 8 - o o 4 8 - - o 4 8 o o o 4 9 o o o " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Y].[Y][Y]", + "composition": "CuO2Y", + "cif_symmetrized": "data_YCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 17.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y3 Cu3 O6'\n_cell_volume 188.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 6.09\n_cell_angle_alpha 34.04\n_cell_angle_beta 34.04\n_cell_angle_gamma 34.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y1 Cu1 O2'\n_cell_volume 62.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.5 0.5 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Y\nCu 1 8.6\nO 1 6.8 2 180\nO 2 1.8 1 0 3 -90", + "mbid": "mb-log-kvrh-06863", + "atom_sequences": "Y Cu O O", + "atom_sequences_plusplus": "Y Cu O O 6.09 6.09 6.09 34 34 34", + "crystal_text_llm": "6.1 6.1 6.1\n34 34 34\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Y Cu O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "P1\nF (1a) F[V](F)(F)F.F[V](F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V]F.F[V]\nF (1a) [O][V]F.F[V]\nO (1a) [V]O[V]", + "composition": "F5OV2", + "cif_symmetrized": "data_V2OF5\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.2\n_cell_length_b 5.23\n_cell_length_c 5.41\n_cell_angle_alpha 90.96\n_cell_angle_beta 118.24\n_cell_angle_gamma 119.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2OF5\n_chemical_formula_sum 'V2 O1 F5'\n_cell_volume 107.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.68 0.85 0.53 1.0\n V V1 1 0.69 0.33 0.01 1.0\n O O2 1 0.76 0.18 0.79 1.0\n F F3 1 0.18 0.7 0.27 1.0\n F F4 1 0.18 0.99 0.79 1.0\n F F5 1 0.57 0.59 0.77 1.0\n F F6 1 0.6 0.5 0.27 1.0\n F F7 1 0.79 0.11 0.29 1.0\n", + "cif_p1": "data_V2OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.44\n_cell_length_c 5.23\n_cell_angle_alpha 118.6\n_cell_angle_beta 119.18\n_cell_angle_gamma 90.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2OF5\n_chemical_formula_sum 'V2 O1 F5'\n_cell_volume 107.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.69 0.99 0.33 1.0\n V V1 1 0.16 0.47 0.32 1.0\n O O2 1 0.97 0.21 0.39 1.0\n F F3 1 0.33 0.73 0.23 1.0\n F F4 1 0.39 0.21 0.2 1.0\n F F5 1 0.51 0.71 0.82 1.0\n F F6 1 0.91 0.73 0.43 1.0\n F F7 1 0.8 0.23 0.81 1.0\n", + "zmatrix": "V\nV 1 3.9\nO 2 4.4 1 68\nF 2 2.0 1 14 3 -138\nF 2 2.0 3 22 4 121\nF 2 2.0 4 90 5 91\nF 1 2.0 4 85 3 -6\nF 3 2.7 5 62 6 54", + "mbid": "mb-log-kvrh-06866", + "atom_sequences": "V V O F F F F F", + "atom_sequences_plusplus": "V V O F F F F F 5.2 5.44 5.23 118 119 90", + "crystal_text_llm": "5.2 5.4 5.2\n118 119 90\nV\n0.69 0.99 0.33\nV\n0.16 0.47 0.32\nO\n0.97 0.21 0.39\nF\n0.33 0.73 0.23\nF\n0.39 0.21 0.20\nF\n0.51 0.71 0.82\nF\n0.91 0.73 0.43\nF\n0.80 0.23 0.81", + "slices": "V V O F F F F F 0 5 o o - 0 3 o o o 0 4 o + o 0 6 o o o 0 2 o + o 0 7 o + o 1 7 - o - 1 2 - o o 1 6 - o o 1 4 o o o 1 3 o o o 1 5 o o o " + }, + { + "local_env": "I-42d\nBe (2a) [N][Be][N].[N].[N]\nSi (2b) [N][Si]([N])([N])[N]\nN (4d) [Be][N]([Si])([Si])[Be]", + "composition": "Be2N4Si2", + "cif_symmetrized": "data_BeSiN2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be4 Si4 N8'\n_cell_volume 135.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n N N2 8 0.25 0.75 0.62 1.0\n", + "cif_p1": "data_BeSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.0\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be2 Si2 N4'\n_cell_volume 67.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.25 0.75 0.5 1.0\n Si Si6 1 0.5 0.5 0.0 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n N N2 1 0.38 0.38 0.25 1.0\n N N3 1 0.87 0.88 0.25 1.0\n N N4 1 0.12 0.62 0.75 1.0\n N N5 1 0.62 0.13 0.75 1.0\n", + "zmatrix": "Be\nBe 1 2.9\nSi 1 2.9 2 60\nSi 2 2.9 3 60 1 71\nN 3 1.8 4 35 2 -35\nN 3 1.8 5 109 2 60\nN 2 1.8 5 109 4 -59\nN 4 1.8 7 58 5 -147", + "mbid": "mb-log-kvrh-06875", + "atom_sequences": "Be Be Si Si N N N N", + "atom_sequences_plusplus": "Be Be Si Si N N N N 4.07 4.07 5.0 114 114 90", + "crystal_text_llm": "4.1 4.1 5.0\n114 114 90\nBe\n0.00 0.00 0.00\nBe\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nN\n0.38 0.38 0.25\nN\n0.87 0.88 0.25\nN\n0.12 0.62 0.75\nN\n0.62 0.13 0.75", + "slices": "Be Be Si Si N N N N 0 5 - - o 0 7 - o - 0 6 o - - 0 4 o o o 1 6 o o o 1 5 - o o 1 4 o o o 1 7 o + o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 7 o o o 3 4 o o o 3 5 o - o 3 6 + o o " + }, + { + "local_env": "P6/mmm\nLi (1a) [C]1=[C][C]=[C][C]=[C]1.[Li]C1=[C][C]=[C][C]=[C]1\nC (6k) [C][C]([C])[C]", + "composition": "C6Li", + "cif_symmetrized": "data_LiC6\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LiC6\n_chemical_formula_sum 'Li1 C6'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n C C1 6 0.0 0.33 0.5 1.0\n", + "cif_p1": "data_LiC6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiC6\n_chemical_formula_sum 'Li1 C6'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n C C1 1 0.5 0.0 0.33 1.0\n C C2 1 0.5 0.33 0.0 1.0\n C C3 1 0.5 0.67 0.67 1.0\n C C4 1 0.5 0.0 0.67 1.0\n C C5 1 0.5 0.67 0.0 1.0\n C C6 1 0.5 0.33 0.33 1.0\n", + "zmatrix": "Li\nC 1 2.4\nC 1 2.4 2 64\nC 2 2.5 3 60 1 -111\nC 2 1.4 4 90 1 -128\nC 3 1.4 4 90 1 128\nC 4 1.4 2 30 3 0", + "mbid": "mb-log-kvrh-06880", + "atom_sequences": "Li C C C C C C", + "atom_sequences_plusplus": "Li C C C C C C 3.75 4.32 4.32 120 90 90", + "crystal_text_llm": "3.7 4.3 4.3\n119 90 90\nLi\n0.00 0.00 0.00\nC\n0.50 0.00 0.33\nC\n0.50 0.33 0.00\nC\n0.50 0.67 0.67\nC\n0.50 0.00 0.67\nC\n0.50 0.67 0.00\nC\n0.50 0.33 0.33", + "slices": "Li C C C C C C 0 3 - - - 0 3 o - - 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 1 o o o 1 5 o - o 1 6 o o o 1 4 o o o 2 4 o o - 2 5 o o o 2 6 o o o 3 6 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "C2/m\nCe (2i) [Ce@@]123[Ce]456[Ce]782[Ce]29%105[Ce]5%113[Ce@@]31[Ce@@]16[Ce@]64[Ce]489[Ce@]75[Ce@@]5%11[Ce]231[Ce]%10645", + "composition": "Ce2", + "cif_symmetrized": "data_Ce\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.77\n_cell_length_b 3.32\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce4\n_cell_volume 104.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.24 0.5 0.75 1.0\n", + "cif_p1": "data_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 3.33\n_cell_length_c 5.77\n_cell_angle_alpha 73.28\n_cell_angle_beta 73.25\n_cell_angle_gamma 60.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce2\n_cell_volume 52.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.74 0.26 0.25 1.0\n Ce Ce1 1 0.26 0.74 0.75 1.0\n", + "zmatrix": "Ce\nCe 1 3.3", + "mbid": "mb-log-kvrh-06885", + "atom_sequences": "Ce Ce", + "atom_sequences_plusplus": "Ce Ce 3.32 3.33 5.77 73 73 60", + "crystal_text_llm": "3.3 3.3 5.8\n73 73 60\nCe\n0.74 0.26 0.25\nCe\n0.26 0.74 0.75", + "slices": "Ce 0 0 o + o 0 0 o o + 0 0 + o o 0 0 + o - 0 0 + - o 0 0 o + - " + }, + { + "local_env": "Cc\nP (2a) [N]P(=O)([O])[N]\nN (2a) [P]N=[P]\nO (2a) [P]O[P]", + "composition": "N2O2P2", + "cif_symmetrized": "data_PNO\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 6.62\n_cell_length_b 6.63\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 154.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.37 0.36 0.5 1.0\n N N1 4 0.06 0.32 0.25 1.0\n O O2 4 0.44 0.44 0.25 1.0\n", + "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 5.0\n_cell_angle_alpha 120.09\n_cell_angle_beta 120.09\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P2 N2 O2'\n_cell_volume 77.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P4 1 0.01 0.98 1.0 1.0\n P P5 1 0.23 0.76 0.5 1.0\n N N0 1 0.13 0.74 0.75 1.0\n N N1 1 0.99 0.88 0.25 1.0\n O O2 1 0.25 0.38 0.25 1.0\n O O3 1 0.63 0.0 0.75 1.0\n", + "zmatrix": "P\nP 1 2.9\nN 1 1.6 2 23\nN 2 4.5 3 152 1 113\nO 2 1.6 3 107 1 -168\nO 5 3.6 3 85 2 145", + "mbid": "mb-log-kvrh-06895", + "atom_sequences": "P P N N O O", + "atom_sequences_plusplus": "P P N N O O 4.69 4.69 5.0 120 120 90", + "crystal_text_llm": "4.7 4.7 5.0\n120 120 90\nP\n0.01 0.98 1.00\nP\n0.23 0.76 0.50\nN\n0.13 0.74 0.75\nN\n0.99 0.88 0.25\nO\n0.25 0.38 0.25\nO\n0.63 0.00 0.75", + "slices": "P P N N O O 0 5 - + o 0 2 o o o 0 3 - o + 0 4 o + + 1 2 o o o 1 3 - o o 1 4 o o o 1 5 o + o " + }, + { + "local_env": "P6_3/mmc\nSe (4f) [In][Se][In].[In]\nIn (4f) [Se][In]([Se])[Se].[In]", + "composition": "In4Se4", + "cif_symmetrized": "data_InSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 17.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural InSe\n_chemical_formula_sum 'In4 Se4'\n_cell_volume 253.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.33 0.67 0.33 1.0\n Se Se1 4 0.33 0.67 0.6 1.0\n", + "cif_p1": "data_InSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 17.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSe\n_chemical_formula_sum 'In4 Se4'\n_cell_volume 253.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In4 1 0.33 0.67 0.33 1.0\n In In5 1 0.67 0.33 0.83 1.0\n In In6 1 0.67 0.33 0.67 1.0\n In In7 1 0.33 0.67 0.17 1.0\n Se Se0 1 0.33 0.67 0.6 1.0\n Se Se1 1 0.67 0.33 0.1 1.0\n Se Se2 1 0.67 0.33 0.4 1.0\n Se Se3 1 0.33 0.67 0.9 1.0\n", + "zmatrix": "In\nIn 1 9.1\nIn 2 2.8 1 15\nIn 1 2.8 3 158 2 180\nSe 3 2.7 1 40 2 0\nSe 4 2.7 1 118 5 0\nSe 1 2.7 5 62 3 0\nSe 2 2.7 3 118 5 0", + "mbid": "mb-log-kvrh-06904", + "atom_sequences": "In In In In Se Se Se Se", + "atom_sequences_plusplus": "In In In In Se Se Se Se 4.08 4.08 17.55 90 90 120", + "crystal_text_llm": "4.1 4.1 17.6\n90 90 119\nIn\n0.33 0.67 0.33\nIn\n0.67 0.33 0.83\nIn\n0.67 0.33 0.67\nIn\n0.33 0.67 0.17\nSe\n0.33 0.67 0.60\nSe\n0.67 0.33 0.10\nSe\n0.67 0.33 0.40\nSe\n0.33 0.67 0.90", + "slices": "In In In In Se Se Se Se 0 6 - o o 0 6 o o o 0 6 o + o 0 3 o o o 1 7 o o o 1 7 o - o 1 7 + o o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", + "composition": "MnO8Re2", + "cif_symmetrized": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 6.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 201.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 2 0.33 0.67 0.28 1.0\n O O2 6 0.17 0.35 0.19 1.0\n O O3 2 0.33 0.67 0.54 1.0\n", + "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 6.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 201.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.67 0.28 1.0\n Re Re2 1 0.67 0.33 0.72 1.0\n O O3 1 0.67 0.33 0.46 1.0\n O O4 1 0.33 0.67 0.54 1.0\n O O5 1 0.82 0.17 0.81 1.0\n O O6 1 0.17 0.35 0.19 1.0\n O O7 1 0.65 0.82 0.19 1.0\n O O8 1 0.35 0.18 0.81 1.0\n O O9 1 0.83 0.65 0.81 1.0\n O O10 1 0.18 0.83 0.19 1.0\n", + "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.5 1 88\nO 3 1.7 2 50 1 50\nO 2 1.7 4 71 3 0\nO 3 1.8 4 110 5 179\nO 2 1.8 1 8 5 -5\nO 2 1.8 5 110 7 -120\nO 3 1.8 4 110 6 -120\nO 3 1.8 4 110 6 120\nO 2 1.8 5 110 8 -120", + "mbid": "mb-log-kvrh-06905", + "atom_sequences": "Mn Re Re O O O O O O O O", + "atom_sequences_plusplus": "Mn Re Re O O O O O O O O 5.95 5.95 6.56 90 90 120", + "crystal_text_llm": "6.0 6.0 6.6\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.28\nRe\n0.67 0.33 0.72\nO\n0.67 0.33 0.46\nO\n0.33 0.67 0.54\nO\n0.82 0.17 0.81\nO\n0.17 0.35 0.19\nO\n0.65 0.82 0.19\nO\n0.35 0.18 0.81\nO\n0.83 0.65 0.81\nO\n0.18 0.83 0.19", + "slices": "Mn Re Re O O O O O O O O 0 7 - - o 0 5 - o - 0 6 o o o 0 9 - - - 0 10 o - o 0 8 o o - 1 6 o o o 1 10 o o o 1 7 o o o 1 4 o o o 2 8 o o o 2 5 o o o 2 3 o o o 2 9 o o o " + }, + { + "local_env": "P6_3mc\nZn (2a) [S][Zn]([S])([S])[S]\nS (2a) [Zn]S([Zn])([Zn])[Zn]\nZn (2b) [S][Zn]([S])([S])[S]\nS (2b) [Zn]S([Zn])([Zn])[Zn]", + "composition": "S4Zn4", + "cif_symmetrized": "data_ZnS\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 12.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn4 S4'\n_cell_volume 162.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.25 1.0\n S S2 2 0.0 0.0 0.19 1.0\n S S3 2 0.33 0.67 0.44 1.0\n", + "cif_p1": "data_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 12.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn4 S4'\n_cell_volume 162.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn4 1 0.67 0.33 0.75 1.0\n Zn Zn5 1 0.33 0.67 0.25 1.0\n Zn Zn6 1 0.0 0.0 0.5 1.0\n Zn Zn7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.94 1.0\n S S1 1 0.33 0.67 0.44 1.0\n S S2 1 0.0 0.0 0.69 1.0\n S S3 1 0.0 0.0 0.19 1.0\n", + "zmatrix": "Zn\nZn 1 6.7\nZn 1 3.9 2 30\nZn 2 3.9 3 110 1 145\nS 1 2.4 3 145 2 145\nS 3 2.4 2 35 1 35\nS 3 2.4 1 35 6 -125\nS 4 2.4 2 35 6 0", + "mbid": "mb-log-kvrh-06906", + "atom_sequences": "Zn Zn Zn Zn S S S S", + "atom_sequences_plusplus": "Zn Zn Zn Zn S S S S 3.85 3.85 12.61 90 90 120", + "crystal_text_llm": "3.9 3.9 12.6\n90 90 120\nZn\n0.67 0.33 0.75\nZn\n0.33 0.67 0.25\nZn\n0.00 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.67 0.33 0.94\nS\n0.33 0.67 0.44\nS\n0.00 0.00 0.69\nS\n0.00 0.00 0.19", + "slices": "Zn Zn Zn Zn S S S S 0 6 o o o 0 6 + o o 0 6 + + o 0 4 o o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 6 o o o 3 4 - o - 3 4 - - - 3 4 o o - 3 7 o o o " + }, + { + "local_env": "Cmcm\nV (2a) [O][V](F)(F)([O])([O])[O]\nF (2c) F[V].[V].[V]\nV (2c) [O][V](F)([O])([O])([O])[O]\nO (2c) [V]O[V].[V]\nO (4e) [V]O[V].[V]", + "composition": "F2O6V4", + "cif_symmetrized": "data_V2O3F\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.41\n_cell_length_b 7.02\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V2O3F\n_chemical_formula_sum 'V8 O12 F4'\n_cell_volume 269.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.0 1.0\n V V1 4 0.0 0.45 0.25 1.0\n O O2 8 0.19 0.5 0.0 1.0\n O O3 4 0.0 0.19 0.25 1.0\n F F4 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_V2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2O3F\n_chemical_formula_sum 'V4 O6 F2'\n_cell_volume 134.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n V V2 1 0.55 0.45 0.25 1.0\n V V3 1 0.45 0.55 0.75 1.0\n O O4 1 0.19 0.81 0.75 1.0\n O O5 1 0.31 0.31 0.0 1.0\n O O6 1 0.31 0.31 0.5 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.81 0.19 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "V\nV 1 3.0\nV 1 3.6 2 65\nV 3 3.1 2 64 1 165\nO 4 1.8 3 104 2 -90\nO 1 2.0 3 26 2 165\nO 2 2.0 3 26 4 0\nO 3 2.0 6 77 7 -159\nO 4 2.0 3 39 7 180\nO 3 1.8 6 101 7 103\nF 3 2.5 6 79 7 -77\nF 4 2.5 7 79 9 -81", + "mbid": "mb-log-kvrh-06908", + "atom_sequences": "V V V V O O O O O O F F", + "atom_sequences_plusplus": "V V V V O O O O O O F F 4.75 4.75 6.0 90 90 95", + "crystal_text_llm": "4.8 4.8 6.0\n90 90 95\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nV\n0.55 0.45 0.25\nV\n0.45 0.55 0.75\nO\n0.19 0.81 0.75\nO\n0.31 0.31 0.00\nO\n0.31 0.31 0.50\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.81 0.19 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", + "slices": "V V V V O O O O O O F F 0 7 - - o 0 11 - o - 0 9 - o o 0 4 o - - 0 10 o - o 0 5 o o o 1 8 - - o 1 9 - o o 1 11 - o o 1 10 o - o 1 4 o - o 1 6 o o o 2 5 o o o 2 6 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 6 o o o 3 5 o o + 3 4 o o o 3 8 o o o 3 7 o o + " + }, + { + "local_env": "P4_332\nSr (4a) [Sr]1[Si]2[Sr][Si]1[Si@]13[Sr][Si]([Sr]1)[Si@@]1([Sr][Si]2[Sr]1)[Sr]3.[Si].[Si]\nSi (8c) [Sr][Si][Si]([Si][Sr])([Sr])[Si].[Sr]", + "composition": "Si8Sr4", + "cif_symmetrized": "data_SrSi2\n_symmetry_space_group_name_H-M P4_332\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 212\n_chemical_formula_structural SrSi2\n_chemical_formula_sum 'Sr4 Si8'\n_cell_volume 283.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+3/4, x+1/4, z+3/4'\n 3 '-x+1/2, -y, z+1/2'\n 4 'y+3/4, -x+3/4, z+1/4'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y+1/4, -x+1/4, -z+1/4'\n 7 '-x, y+1/2, -z+1/2'\n 8 'y+1/4, x+3/4, -z+3/4'\n 9 'z, x, y'\n 10 'z+3/4, -y+3/4, x+1/4'\n 11 'z+1/2, -x+1/2, -y'\n 12 'z+1/4, y+3/4, -x+3/4'\n 13 '-z, x+1/2, -y+1/2'\n 14 '-z+1/4, -y+1/4, -x+1/4'\n 15 '-z+1/2, -x, y+1/2'\n 16 '-z+3/4, y+1/4, x+3/4'\n 17 'y, z, x'\n 18 'x+1/4, z+3/4, -y+3/4'\n 19 '-y, z+1/2, -x+1/2'\n 20 '-x+3/4, z+1/4, y+3/4'\n 21 '-y+1/2, -z, x+1/2'\n 22 '-x+1/4, -z+1/4, -y+1/4'\n 23 'y+1/2, -z+1/2, -x'\n 24 'x+3/4, -z+3/4, y+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.12 0.12 1.0\n Si Si1 8 0.08 0.58 0.92 1.0\n", + "cif_p1": "data_SrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi2\n_chemical_formula_sum 'Sr4 Si8'\n_cell_volume 283.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.88 0.62 1.0\n Sr Sr1 1 0.62 0.38 0.88 1.0\n Sr Sr2 1 0.88 0.62 0.38 1.0\n Sr Sr3 1 0.12 0.12 0.12 1.0\n Si Si4 1 0.67 0.17 0.33 1.0\n Si Si5 1 0.33 0.67 0.17 1.0\n Si Si6 1 0.17 0.33 0.67 1.0\n Si Si7 1 0.83 0.83 0.83 1.0\n Si Si8 1 0.08 0.58 0.92 1.0\n Si Si9 1 0.58 0.92 0.08 1.0\n Si Si10 1 0.92 0.08 0.58 1.0\n Si Si11 1 0.42 0.42 0.42 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSr 2 4.0 1 60\nSr 1 6.1 2 71 3 78\nSi 3 3.3 4 33 2 69\nSi 1 3.3 4 33 3 69\nSi 2 3.3 4 33 1 69\nSi 2 3.3 3 52 1 -63\nSi 7 2.4 1 60 2 95\nSi 6 2.4 3 60 1 95\nSi 5 2.4 2 60 3 95\nSi 5 2.4 6 31 7 -17", + "mbid": "mb-log-kvrh-06910", + "atom_sequences": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si 6.57 6.57 6.57 90 90 90", + "crystal_text_llm": "6.6 6.6 6.6\n90 90 90\nSr\n0.38 0.88 0.62\nSr\n0.62 0.38 0.88\nSr\n0.88 0.62 0.38\nSr\n0.12 0.12 0.12\nSi\n0.67 0.17 0.33\nSi\n0.33 0.67 0.17\nSi\n0.17 0.33 0.67\nSi\n0.83 0.83 0.83\nSi\n0.08 0.58 0.92\nSi\n0.58 0.92 0.08\nSi\n0.92 0.08 0.58\nSi\n0.42 0.42 0.42", + "slices": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si 0 5 o o o 0 5 o o + 0 2 - o o 0 2 o o o 0 8 o o o 0 6 o o o 0 6 o + o 0 7 - o o 0 7 o o o 0 3 o + o 0 3 o + + 0 10 - + o 0 10 o + o 0 11 o o o 0 11 o + o 0 1 o o o 0 1 o + o 0 4 o + o 0 9 o o o 0 9 o o + 1 6 o o o 1 6 + o o 1 3 o o + 1 3 + o + 1 9 o - + 1 9 o o + 1 11 o o o 1 11 o o + 1 5 o o + 1 8 o o o 1 8 + o o 1 10 o o o 1 4 o o o 1 4 o o + 1 7 o - o 1 7 o o o 1 2 o o o 1 2 o o + 2 4 o o o 2 4 o + o 2 11 o o o 2 11 + o o 2 9 o o o 2 5 o o o 2 5 + o o 2 7 o o - 2 7 o o o 2 3 + o o 2 3 + + o 2 8 + o - 2 8 + o o 2 6 + o o 2 10 o o o 2 10 o + o 3 8 o - - 3 8 o o - 3 10 - o - 3 10 - o o 3 9 - - o 3 9 o - o 3 7 - - - 3 4 - o o 3 4 o o o 3 5 o - o 3 5 o o o 3 6 o o - 3 6 o o o 3 11 o o o 4 9 o - o 4 11 o o o 4 10 o o o 5 8 o o - 5 11 o o o 5 9 o o o 6 10 - o o 6 8 o o o 6 11 o o o 7 9 o o + 7 8 + o o 7 10 o + o " + }, + { + "local_env": "R-3\nCr (2c) Cl[Cr](Cl)(Cl)(Cl)(Cl)Cl\nCl (6f) Cl[Cr].[Cr]", + "composition": "Cl6Cr2", + "cif_symmetrized": "data_CrCl3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 20.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CrCl3\n_chemical_formula_sum 'Cr6 Cl18'\n_cell_volume 640.95\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 6 0.0 0.0 0.33 1.0\n Cl Cl1 18 0.0 0.36 0.93 1.0\n", + "cif_p1": "data_CrCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 7.6\n_cell_angle_alpha 46.89\n_cell_angle_beta 46.89\n_cell_angle_gamma 46.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCl3\n_chemical_formula_sum 'Cr2 Cl6'\n_cell_volume 213.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.67 0.67 0.67 1.0\n Cr Cr1 1 0.33 0.33 0.33 1.0\n Cl Cl2 1 0.58 0.93 0.29 1.0\n Cl Cl3 1 0.71 0.42 0.07 1.0\n Cl Cl4 1 0.29 0.58 0.93 1.0\n Cl Cl5 1 0.07 0.71 0.42 1.0\n Cl Cl6 1 0.42 0.07 0.71 1.0\n Cl Cl7 1 0.93 0.29 0.58 1.0\n", + "zmatrix": "Cr\nCr 1 6.7\nCl 1 2.4 2 56\nCl 2 2.4 3 48 1 -105\nCl 1 2.4 3 91 4 -69\nCl 2 2.4 4 91 5 46\nCl 2 2.4 6 91 4 91\nCl 1 2.4 3 91 5 91", + "mbid": "mb-log-kvrh-06913", + "atom_sequences": "Cr Cr Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cr Cr Cl Cl Cl Cl Cl Cl 7.6 7.6 7.6 46 46 46", + "crystal_text_llm": "7.6 7.6 7.6\n46 46 46\nCr\n0.67 0.67 0.67\nCr\n0.33 0.33 0.33\nCl\n0.58 0.93 0.29\nCl\n0.71 0.42 0.07\nCl\n0.29 0.58 0.93\nCl\n0.07 0.71 0.42\nCl\n0.42 0.07 0.71\nCl\n0.93 0.29 0.58", + "slices": "Cr Cr Cl Cl Cl Cl Cl Cl 0 4 o o o 0 3 o o + 0 6 o + o 0 7 o o o 0 2 o o o 0 5 + o o 1 7 - o o 1 6 o o o 1 5 o o o 1 2 o - o 1 4 o o - 1 3 o o o " + }, + { + "local_env": "P-1\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nO (2i) [Sb]O[Sb]1O[Sb]O1\nO (2i) [Sb]O[Sb]1O[Sb]O1\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb].[Sb]\nS (2i) [Sb]S[Sb].[Sb]", + "composition": "O4S8Sb8", + "cif_symmetrized": "data_Sb2S2O\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.06\n_cell_length_b 8.24\n_cell_length_c 11.07\n_cell_angle_alpha 100.76\n_cell_angle_beta 104.23\n_cell_angle_gamma 109.86\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sb2S2O\n_chemical_formula_sum 'Sb8 S8 O4'\n_cell_volume 481.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 2 0.02 0.66 0.63 1.0\n Sb Sb1 2 0.04 0.17 0.63 1.0\n Sb Sb2 2 0.34 0.35 0.09 1.0\n Sb Sb3 2 0.38 0.87 0.14 1.0\n S S4 2 0.23 0.52 0.91 1.0\n S S5 2 0.23 0.05 0.91 1.0\n S S6 2 0.49 0.81 0.71 1.0\n S S7 2 0.49 0.71 0.3 1.0\n O O8 2 0.03 0.9 0.57 1.0\n O O9 2 0.07 0.41 0.57 1.0\n", + "cif_p1": "data_Sb2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 8.24\n_cell_length_c 11.07\n_cell_angle_alpha 100.76\n_cell_angle_beta 104.23\n_cell_angle_gamma 109.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2S2O\n_chemical_formula_sum 'Sb8 S8 O4'\n_cell_volume 481.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.34 0.35 0.09 1.0\n Sb Sb13 1 0.66 0.65 0.91 1.0\n Sb Sb14 1 0.38 0.87 0.14 1.0\n Sb Sb15 1 0.62 0.13 0.86 1.0\n Sb Sb16 1 0.98 0.34 0.37 1.0\n Sb Sb17 1 0.02 0.66 0.63 1.0\n Sb Sb18 1 0.96 0.83 0.37 1.0\n Sb Sb19 1 0.04 0.17 0.63 1.0\n S S4 1 0.77 0.48 0.09 1.0\n S S5 1 0.23 0.52 0.91 1.0\n S S6 1 0.77 0.95 0.09 1.0\n S S7 1 0.23 0.05 0.91 1.0\n S S8 1 0.49 0.81 0.71 1.0\n S S9 1 0.51 0.19 0.29 1.0\n S S10 1 0.51 0.29 0.7 1.0\n S S11 1 0.49 0.71 0.3 1.0\n O O0 1 0.93 0.59 0.43 1.0\n O O1 1 0.07 0.41 0.57 1.0\n O O2 1 0.97 0.1 0.43 1.0\n O O3 1 0.03 0.9 0.57 1.0\n", + "zmatrix": "Sb\nSb 1 8.5\nSb 1 4.1 2 83\nSb 2 4.1 1 83 3 -180\nSb 1 4.4 4 45 2 102\nSb 2 4.4 3 45 1 -102\nSb 3 4.0 5 29 1 -174\nSb 4 4.0 6 29 2 174\nS 1 2.5 7 54 5 -70\nS 2 2.5 8 54 6 70\nS 3 2.5 7 60 9 -70\nS 4 2.5 8 60 10 70\nS 6 2.5 2 40 10 163\nS 5 2.5 1 40 9 -163\nS 8 2.5 4 39 2 53\nS 7 2.5 3 39 1 -53\nO 5 2.2 7 20 14 -73\nO 6 2.2 8 20 13 73\nO 5 2.2 14 87 17 142\nO 6 2.2 13 87 18 -142", + "mbid": "mb-log-kvrh-06919", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O 6.06 8.24 11.07 100 104 109", + "crystal_text_llm": "6.1 8.2 11.1\n100 104 109\nSb\n0.34 0.35 0.09\nSb\n0.66 0.65 0.91\nSb\n0.38 0.87 0.14\nSb\n0.62 0.13 0.86\nSb\n0.98 0.34 0.37\nSb\n0.02 0.66 0.63\nSb\n0.96 0.83 0.37\nSb\n0.04 0.17 0.63\nS\n0.77 0.48 0.09\nS\n0.23 0.52 0.91\nS\n0.77 0.95 0.09\nS\n0.23 0.05 0.91\nS\n0.49 0.81 0.71\nS\n0.51 0.19 0.29\nS\n0.51 0.29 0.70\nS\n0.49 0.71 0.30\nO\n0.93 0.59 0.43\nO\n0.07 0.41 0.57\nO\n0.97 0.10 0.43\nO\n0.03 0.90 0.57", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O 0 9 o o - 0 15 o o o 0 11 o o - 0 13 o o o 0 8 o o o 1 9 o o o 1 12 o o o 1 10 o o + 1 14 o o o 1 8 o o + 2 13 o + o 2 15 o o o 2 10 o o o 3 11 o o o 3 14 o o o 3 12 o - o 4 16 o o o 4 18 o o o 4 17 + o o 4 13 o o o 5 16 - o o 5 19 o o o 5 17 o o o 5 12 o o o 6 15 o o o 6 18 o + o 6 16 o o o 6 19 + o o 7 18 - o o 7 17 o o o 7 19 o - o 7 14 o o o 16 19 + o o 16 17 + o o 17 18 - o o 18 19 + - o " + }, + { + "local_env": "I4/mmm\nRu (1a) [O][Ru]([O])([O])([O])([O])[O]\nO (2c) O1[Ru]234[Ba][Ru]1([Ba]2)([Ba]3)[Ba]4\nO (2e) [Ba][Ru]12(O[Ba][Ba]1)[Ba][Ba]2\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2O4Ru", + "cif_symmetrized": "data_Ba2RuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 13.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2RuO4\n_chemical_formula_sum 'Ba4 Ru2 O8'\n_cell_volume 222.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.36 1.0\n Ru Ru1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.15 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2RuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 7.35\n_cell_angle_alpha 106.05\n_cell_angle_beta 106.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2RuO4\n_chemical_formula_sum 'Ba2 Ru1 O4'\n_cell_volume 111.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.36 0.36 0.71 1.0\n Ba Ba1 1 0.64 0.64 0.29 1.0\n Ru Ru2 1 0.0 0.0 0.0 1.0\n O O3 1 0.15 0.15 0.31 1.0\n O O4 1 0.85 0.85 0.69 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nRu 2 3.5 1 79\nO 3 2.1 1 0 2 126\nO 2 2.7 1 45 4 -180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 121", + "mbid": "mb-log-kvrh-06928", + "atom_sequences": "Ba Ba Ru O O O O", + "atom_sequences_plusplus": "Ba Ba Ru O O O O 4.06 4.06 7.35 106 106 90", + "crystal_text_llm": "4.1 4.1 7.3\n106 106 90\nBa\n0.36 0.36 0.71\nBa\n0.64 0.64 0.29\nRu\n0.00 0.00 0.00\nO\n0.15 0.15 0.31\nO\n0.85 0.85 0.69\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ba Ba Ru O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "R-3m\nCr (1a) [S][Cr]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Cr])([Cr])([Cr])([Na])[Na]", + "composition": "CrNaS2", + "cif_symmetrized": "data_NaCrS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 19.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaCrS2\n_chemical_formula_sum 'Na3 Cr3 S6'\n_cell_volume 217.64\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Cr Cr1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.27 1.0\n", + "cif_p1": "data_NaCrS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 30.61\n_cell_angle_beta 30.61\n_cell_angle_gamma 30.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrS2\n_chemical_formula_sum 'Na1 Cr1 S2'\n_cell_volume 72.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Cr Cr3 1 0.0 0.0 0.0 1.0\n S S1 1 0.73 0.73 0.73 1.0\n S S2 1 0.27 0.27 0.27 1.0\n", + "zmatrix": "Na\nCr 1 9.7\nS 1 4.5 2 180\nS 1 4.5 2 0 3 -90", + "mbid": "mb-log-kvrh-06930", + "atom_sequences": "Na Cr S S", + "atom_sequences_plusplus": "Na Cr S S 6.81 6.81 6.81 30 30 30", + "crystal_text_llm": "6.8 6.8 6.8\n30 30 30\nNa\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nS\n0.73 0.73 0.73\nS\n0.27 0.27 0.27", + "slices": "Na Cr S S 0 2 o - o 0 2 - o o 0 2 o o - 0 3 o o + 0 3 + o o 0 3 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 2 - - o 1 2 o - - 1 2 - o - " + }, + { + "local_env": "I4/mmm\nHo (1a) [Ga][Ho]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nTi (2d) [Ga]1[Ga]2[Ti]341[Ti]152([Ga]4[Ga]3)[Ga]2[Ga]1[Ti]152[Ga][Ga]1\nGa (4h) [Ho]1[Ti]234[Ga]5[Ti]61([Ho]25)[Ga]1[Ti@@]26[Ga]5[Ti]64([Ga]3[Ga]16)[Ho]25", + "composition": "Ga4HoTi2", + "cif_symmetrized": "data_Ho(TiGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.77\n_cell_length_b 6.77\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(TiGa2)2\n_chemical_formula_sum 'Ho2 Ti4 Ga8'\n_cell_volume 249.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Ho(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(TiGa2)2\n_chemical_formula_sum 'Ho1 Ti2 Ga4'\n_cell_volume 124.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.25 0.5 0.5 1.0\n Ti Ti2 1 0.75 0.5 0.5 1.0\n Ga Ga3 1 0.7 0.0 0.6 1.0\n Ga Ga4 1 0.3 0.0 0.4 1.0\n Ga Ga5 1 0.7 0.6 0.0 1.0\n Ga Ga6 1 0.3 0.4 0.0 1.0\n", + "zmatrix": "Ho\nTi 1 5.3\nTi 2 2.7 1 140\nGa 2 2.8 3 61 1 57\nGa 2 2.8 4 63 1 9\nGa 2 2.8 3 61 4 -114\nGa 5 2.7 2 61 6 -44", + "mbid": "mb-log-kvrh-06933", + "atom_sequences": "Ho Ti Ti Ga Ga Ga Ga", + "atom_sequences_plusplus": "Ho Ti Ti Ga Ga Ga Ga 5.46 5.51 5.51 75 60 60", + "crystal_text_llm": "5.5 5.5 5.5\n75 60 60\nHo\n0.00 0.00 0.00\nTi\n0.25 0.50 0.50\nTi\n0.75 0.50 0.50\nGa\n0.70 0.00 0.60\nGa\n0.30 0.00 0.40\nGa\n0.70 0.60 0.00\nGa\n0.30 0.40 0.00", + "slices": "Ho Ti Ti Ga Ga Ga Ga 0 6 o - o 0 6 - o o 0 6 o o o 0 1 o - - 0 1 o - o 0 1 - o o 0 1 o o - 0 5 - - o 0 5 o - o 0 5 - o o 0 2 - - o 0 2 o - - 0 2 - o - 0 2 - o o 0 3 - o - 0 3 - o o 0 3 o o - 0 4 - o o 0 4 o o - 0 4 o o o 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o + o 1 3 - + o 1 3 o o o 1 2 - o o 1 2 o o o 1 5 - o + 1 5 o o o 2 3 o o o 2 3 o + o 2 6 o o + 2 6 + o o 2 4 o + o 2 4 + o o 2 5 o o o 2 5 o o + 3 5 o - + 3 4 o o o 3 4 + o o 3 6 o o + 4 5 o - o 4 6 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "C2/m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nNa (1d) [O][Na].[O].[O].[O].[O].[O]\nFe (2g) [O][Fe]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O][Na].[O].[O].[O].[O]\nO (2i) [Na][Fe]O[Fe].[Na][Na].[Na]\nO (4j) [Na][Fe]O[Fe].[Na][Na].[Na]", + "composition": "Fe2Na4O6", + "cif_symmetrized": "data_Na2FeO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.36\n_cell_length_b 9.31\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na8 Fe4 O12'\n_cell_volume 273.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.16 0.5 1.0\n Na Na1 2 0.0 0.0 0.0 1.0\n Na Na2 2 0.0 0.5 0.5 1.0\n Fe Fe3 4 0.0 0.33 0.0 1.0\n O O4 8 0.24 0.31 0.8 1.0\n O O5 4 0.19 0.5 0.2 1.0\n", + "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.79\n_cell_angle_alpha 80.73\n_cell_angle_beta 99.27\n_cell_angle_gamma 59.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 136.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.16 0.16 0.5 1.0\n Na Na1 1 0.84 0.84 0.5 1.0\n Na Na2 1 0.5 0.5 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.67 0.67 0.0 1.0\n Fe Fe5 1 0.33 0.33 0.0 1.0\n O O6 1 0.31 0.69 0.8 1.0\n O O7 1 0.07 0.55 0.2 1.0\n O O8 1 0.45 0.93 0.2 1.0\n O O9 1 0.93 0.45 0.8 1.0\n O O10 1 0.55 0.07 0.8 1.0\n O O11 1 0.69 0.31 0.2 1.0\n", + "zmatrix": "Na\nNa 1 6.4\nNa 1 3.2 2 0\nNa 1 3.2 3 117 2 -9\nFe 3 3.3 2 62 1 18\nFe 4 3.1 5 0 3 0\nO 3 2.3 1 90 2 156\nO 6 2.0 1 43 3 -64\nO 5 2.0 2 43 3 64\nO 2 2.3 3 51 7 69\nO 1 2.3 3 51 7 -69\nO 5 2.0 6 40 3 49", + "mbid": "mb-log-kvrh-06941", + "atom_sequences": "Na Na Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe Fe O O O O O O 5.37 5.37 5.79 80 99 59", + "crystal_text_llm": "5.4 5.4 5.8\n80 99 59\nNa\n0.16 0.16 0.50\nNa\n0.84 0.84 0.50\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nFe\n0.67 0.67 0.00\nFe\n0.33 0.33 0.00\nO\n0.31 0.69 0.80\nO\n0.07 0.55 0.20\nO\n0.45 0.93 0.20\nO\n0.93 0.45 0.80\nO\n0.55 0.07 0.80\nO\n0.69 0.31 0.20", + "slices": "Na Na Na Na Fe Fe O O O O O O 0 6 o - o 0 11 - o o 0 9 - o o 0 8 o - o 0 10 o o o 0 7 o o o 1 9 o o o 1 8 o o o 1 10 o + o 1 7 + o o 1 6 + o o 1 11 o + o 2 10 o o o 2 7 o o o 2 6 o o o 2 11 o o o 2 9 o o o 2 8 o o o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 11 o o o 4 6 o o - 4 8 o o o 4 9 o o - 4 7 + o o 4 10 o + - 5 8 o - o 5 9 - o - 5 7 o o o 5 10 o o - 5 11 o o o 5 6 o o - " + }, + { + "local_env": "I4mm\nSn (1a) [Ir][Sn]12[Ir]3[Ir]1[Ir][Ir]23\nIr (1a) [Sn][Ir]1234[Sn]5[Ir@]67[Sn]1[Ir@@]17[Sn]2[Ir]241[Sn]3[Ir@]562\nSn (2b) [Sn]1[Ir]23[Sn][Ir]45[Sn]63[Ir]1([Sn][Ir]6([Sn]2)[Sn]5)[Sn]4\nSn (4c) [Sn][Ir@]12[Ir@]34[Ir]52([Sn@]21[Ir@@]1([Ir@@]2([Sn]4)[Sn]1)[Sn]5)[Sn]3\nIr (4d) [Sn]12[Sn]3[Ir]4567[Sn@]83[Ir@@]32[Ir@@]21[Sn]4[Sn]6[Sn]7[Ir@]83[Sn]52", + "composition": "Ir5Sn7", + "cif_symmetrized": "data_Sn7Ir5\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 8.68\n_cell_length_b 8.68\n_cell_length_c 6.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural Sn7Ir5\n_chemical_formula_sum 'Sn14 Ir10'\n_cell_volume 492.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.21 0.21 0.51 1.0\n Sn Sn1 4 0.0 0.5 0.41 1.0\n Sn Sn2 2 0.0 0.0 0.9 1.0\n Ir Ir3 8 0.0 0.24 0.18 1.0\n Ir Ir4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sn7Ir5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 77.2\n_cell_angle_beta 61.92\n_cell_angle_gamma 61.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn7Ir5\n_chemical_formula_sum 'Sn7 Ir5'\n_cell_volume 246.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.73 0.0 0.57 1.0\n Sn Sn1 1 0.3 0.43 0.0 1.0\n Sn Sn2 1 0.73 0.57 0.0 1.0\n Sn Sn3 1 0.3 0.0 0.43 1.0\n Sn Sn4 1 0.41 0.5 0.5 1.0\n Sn Sn5 1 0.9 0.0 0.0 1.0\n Sn Sn6 1 0.91 0.5 0.5 1.0\n Ir Ir7 1 0.93 0.24 0.24 1.0\n Ir Ir8 1 0.18 0.76 0.24 1.0\n Ir Ir9 1 0.18 0.24 0.76 1.0\n Ir Ir10 1 0.42 0.76 0.76 1.0\n Ir Ir11 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 5.5\nSn 2 3.4 1 63\nSn 1 3.4 2 42 3 180\nSn 1 3.2 3 38 2 -82\nSn 3 3.6 1 46 2 -63\nSn 5 3.3 3 78 1 75\nIr 7 2.7 3 42 1 31\nIr 5 2.7 2 42 3 80\nIr 5 2.7 4 42 1 -80\nIr 7 2.7 5 55 8 180\nIr 6 2.6 2 46 4 55", + "mbid": "mb-log-kvrh-06943", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir 6.55 6.95 6.95 77 61 61", + "crystal_text_llm": "6.5 7.0 7.0\n77 61 61\nSn\n0.73 0.00 0.57\nSn\n0.30 0.43 0.00\nSn\n0.73 0.57 0.00\nSn\n0.30 0.00 0.43\nSn\n0.41 0.50 0.50\nSn\n0.90 0.00 0.00\nSn\n0.91 0.50 0.50\nIr\n0.93 0.24 0.24\nIr\n0.18 0.76 0.24\nIr\n0.18 0.24 0.76\nIr\n0.42 0.76 0.76\nIr\n0.50 0.00 0.00", + "slices": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir 0 10 o - o 0 6 o - o 0 9 o o o 0 4 o o o 0 11 o o + 0 8 + - o 0 7 o o o 1 11 o o o 1 9 o o - 1 7 - o o 1 6 - o o 1 10 o o - 1 4 o o - 1 8 o o o 2 4 o o o 2 11 o + o 2 10 o o - 2 8 o o o 2 9 + o - 2 6 o o - 2 7 o o o 3 8 o - o 3 4 o - o 3 7 - o o 3 6 - o o 3 10 o - o 3 11 o o o 3 9 o o o 4 9 o o o 4 8 o o o 4 6 - o o 4 6 o o o 4 7 o o o 4 10 o o o 5 11 o o o 5 10 + - - 5 8 + - o 5 9 + o - 5 7 o o o 6 7 o o o 6 10 o o o 6 9 + o o 6 8 + o o 7 11 + o o 7 8 + - o 7 9 + o - 8 11 o + o 8 10 o o - 9 11 o o + 9 10 o - o 10 11 o + + " + }, + { + "local_env": "I4/mmm\nP (2c) [P]1[U@]23[U@]1([P]2)[P@@]13[U@]23[U@]1([P]2)[P]3\nU (2e) [P][U]([Te])([Te])([P])([P])[P].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U@]34[Te][U@@]51[Te][U]4[U@]2([Te]5)[Te]3", + "composition": "P2Te2U2", + "cif_symmetrized": "data_UTeP\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 16.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural UTeP\n_chemical_formula_sum 'U4 Te4 P4'\n_cell_volume 280.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.0 0.11 1.0\n Te Te1 4 0.0 0.0 0.32 1.0\n P P2 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_UTeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.9\n_cell_angle_alpha 103.27\n_cell_angle_beta 103.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeP\n_chemical_formula_sum 'U2 Te2 P2'\n_cell_volume 140.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.89 0.89 0.78 1.0\n U U5 1 0.11 0.11 0.22 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n P P0 1 0.0 0.5 0.0 1.0\n P P1 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "U\nU 1 5.6\nTe 1 3.2 2 35\nTe 2 3.2 1 35 3 180\nP 2 2.7 4 78 3 147\nP 2 2.7 5 63 4 -82", + "mbid": "mb-log-kvrh-06946", + "atom_sequences": "U U Te Te P P", + "atom_sequences_plusplus": "U U Te Te P P 4.09 4.09 8.9 103 103 90", + "crystal_text_llm": "4.1 4.1 8.9\n103 103 90\nU\n0.89 0.89 0.78\nU\n0.11 0.11 0.22\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37\nP\n0.00 0.50 0.00\nP\n0.50 0.00 0.00", + "slices": "U U Te Te P P 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 5 o + + 0 5 + + + 0 4 + o + 0 4 + + + 0 3 o o o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 o o + 2 4 + o + 2 5 o o + 2 5 o + + 3 5 o o o 3 5 o + o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P1\nO (1a) O=[P]\nO (1a) O=[P]\nP (1a) [O]P(=O)([O])[O]\nP (1a) [O]P(=O)([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[P]", + "composition": "Fe2O7P2", + "cif_symmetrized": "data_Fe2P2O7\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.58\n_cell_length_b 5.3\n_cell_length_c 5.62\n_cell_angle_alpha 103.5\n_cell_angle_beta 98.61\n_cell_angle_gamma 99.22\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Fe2P2O7\n_chemical_formula_sum 'Fe2 P2 O7'\n_cell_volume 128.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.48 0.82 0.7 1.0\n P P1 2 0.09 0.29 0.79 1.0\n O O2 2 0.21 0.88 0.37 1.0\n O O3 2 0.27 0.44 0.64 1.0\n O O4 2 0.28 0.12 0.92 1.0\n O O5 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Fe2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 5.3\n_cell_length_c 5.62\n_cell_angle_alpha 103.5\n_cell_angle_beta 98.61\n_cell_angle_gamma 99.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2P2O7\n_chemical_formula_sum 'Fe2 P2 O7'\n_cell_volume 128.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe9 1 0.55 0.61 0.3 1.0\n Fe Fe10 1 0.51 0.26 0.7 1.0\n P P7 1 0.12 0.72 0.79 1.0\n P P8 1 0.94 0.14 0.21 1.0\n O O0 1 0.82 0.55 0.63 1.0\n O O1 1 0.3 0.87 0.64 1.0\n O O2 1 0.31 0.56 0.92 1.0\n O O3 1 0.03 0.93 1.0 1.0\n O O4 1 0.24 0.31 0.37 1.0\n O O5 1 0.76 0.99 0.36 1.0\n O O6 1 0.75 0.31 0.08 1.0\n", + "zmatrix": "Fe\nFe 1 3.3\nP 2 3.2 1 67\nP 1 3.2 2 67 3 180\nO 2 2.1 1 41 4 75\nO 3 1.5 1 39 5 107\nO 3 1.5 2 36 6 -128\nO 3 1.6 6 107 7 117\nO 1 2.1 2 41 5 180\nO 1 2.0 6 75 5 -97\nO 4 1.5 1 36 5 -168", + "mbid": "mb-log-kvrh-06959", + "atom_sequences": "Fe Fe P P O O O O O O O", + "atom_sequences_plusplus": "Fe Fe P P O O O O O O O 4.58 5.3 5.62 103 98 99", + "crystal_text_llm": "4.6 5.3 5.6\n103 98 99\nFe\n0.55 0.61 0.30\nFe\n0.51 0.26 0.70\nP\n0.12 0.72 0.79\nP\n0.94 0.14 0.21\nO\n0.82 0.55 0.63\nO\n0.30 0.87 0.64\nO\n0.31 0.56 0.92\nO\n0.03 0.93 1.00\nO\n0.24 0.31 0.37\nO\n0.76 0.99 0.36\nO\n0.75 0.31 0.08", + "slices": "Fe Fe P P O O O O O O O 0 6 o o - 0 8 o o o 0 10 o o o 0 4 o o o 0 9 o o o 1 5 o - o 1 8 o o o 1 6 o o o 1 4 o o o 1 10 o o + 2 4 - o o 2 7 o o o 2 6 o o o 2 5 o o o 3 9 o - o 3 10 o o o 3 7 + - - 3 8 + o o " + }, + { + "local_env": "P3_221\nTe (3a) [Te][Te][Te].[Te].[Te].[Te].[Te]", + "composition": "Te3", + "cif_symmetrized": "data_Te\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 104.87\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 3 0.0 0.27 0.33 1.0\n", + "cif_p1": "data_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 104.87\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.27 0.33 1.0\n Te Te1 1 0.27 0.0 0.67 1.0\n Te Te2 1 0.73 0.73 0.0 1.0\n", + "zmatrix": "Te\nTe 1 2.9\nTe 1 3.5 2 100", + "mbid": "mb-log-kvrh-06967", + "atom_sequences": "Te Te Te", + "atom_sequences_plusplus": "Te Te Te 4.51 4.51 5.96 90 90 120", + "crystal_text_llm": "4.5 4.5 6.0\n90 90 120\nTe\n0.00 0.27 0.33\nTe\n0.27 0.00 0.67\nTe\n0.73 0.73 0.00", + "slices": "Te Te Te 0 1 - o o 0 1 o + o 0 1 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - - + 1 2 o - + 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2c) [Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]", + "composition": "Li2", + "cif_symmetrized": "data_Li\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li\n_chemical_formula_sum Li2\n_cell_volume 40.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li2\n_cell_volume 40.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.25 1.0\n Li Li1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.0", + "mbid": "mb-log-kvrh-06983", + "atom_sequences": "Li Li", + "atom_sequences_plusplus": "Li Li 3.08 3.08 4.92 90 90 120", + "crystal_text_llm": "3.1 3.1 4.9\n90 90 119\nLi\n0.33 0.67 0.25\nLi\n0.67 0.33 0.75", + "slices": "Li Li 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2_1/c\nO (4e) [C]=O\nO (4e) [C]=O\nO (4e) [C]=O\nC (4e) [O]C(=O)[O]\nCa (4e) [O][Ca][O].[O].[O].[O].[O]", + "composition": "C4Ca4O12", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.44\n_cell_length_b 5.07\n_cell_length_c 8.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 253.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.24 0.25 0.73 1.0\n C C1 4 0.25 0.75 1.0 1.0\n O O2 4 0.13 0.6 0.88 1.0\n O O3 4 0.24 0.0 0.98 1.0\n O O4 4 0.39 0.64 0.13 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.44\n_cell_length_c 8.13\n_cell_angle_alpha 107.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 253.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.24 0.73 1.0\n Ca Ca1 1 0.75 0.24 0.23 1.0\n Ca Ca2 1 0.25 0.76 0.77 1.0\n Ca Ca3 1 0.25 0.76 0.27 1.0\n C C4 1 0.25 0.25 1.0 1.0\n C C5 1 0.75 0.75 0.0 1.0\n C C6 1 0.25 0.25 0.5 1.0\n C C7 1 0.75 0.75 0.5 1.0\n O O8 1 0.9 0.87 0.62 1.0\n O O9 1 0.1 0.13 0.38 1.0\n O O10 1 0.64 0.61 0.87 1.0\n O O11 1 0.14 0.39 0.63 1.0\n O O12 1 0.5 0.24 0.48 1.0\n O O13 1 0.0 0.76 0.02 1.0\n O O14 1 0.4 0.13 0.88 1.0\n O O15 1 0.5 0.76 0.52 1.0\n O O16 1 0.6 0.87 0.12 1.0\n O O17 1 0.86 0.61 0.37 1.0\n O O18 1 1.0 0.24 0.98 1.0\n O O19 1 0.36 0.39 0.13 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 79\nCa 3 4.1 2 51 1 180\nC 1 3.3 3 68 2 -140\nC 4 3.3 2 68 3 140\nC 1 3.2 2 52 3 50\nC 4 3.2 3 52 2 -50\nO 8 1.3 3 93 4 143\nO 7 1.3 2 93 1 -143\nO 1 2.4 3 30 9 66\nO 7 1.3 10 120 3 39\nO 7 1.3 10 120 12 178\nO 4 2.4 6 81 8 -179\nO 5 1.3 1 35 12 100\nO 8 1.3 9 120 3 26\nO 6 1.3 4 35 14 96\nO 8 1.3 9 120 16 178\nO 1 2.4 15 83 11 90\nO 4 2.4 2 30 18 160", + "mbid": "mb-log-kvrh-06992", + "atom_sequences": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 5.07 6.44 8.13 107 90 90", + "crystal_text_llm": "5.1 6.4 8.1\n107 90 90\nCa\n0.75 0.24 0.73\nCa\n0.75 0.24 0.23\nCa\n0.25 0.76 0.77\nCa\n0.25 0.76 0.27\nC\n0.25 0.25 1.00\nC\n0.75 0.75 0.00\nC\n0.25 0.25 0.50\nC\n0.75 0.75 0.50\nO\n0.90 0.87 0.62\nO\n0.10 0.13 0.38\nO\n0.64 0.61 0.87\nO\n0.14 0.39 0.63\nO\n0.50 0.24 0.48\nO\n0.00 0.76 0.02\nO\n0.40 0.13 0.88\nO\n0.50 0.76 0.52\nO\n0.60 0.87 0.12\nO\n0.86 0.61 0.37\nO\n1.00 0.24 0.98\nO\n0.36 0.39 0.13", + "slices": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 0 12 o o o 0 14 o o o 0 10 o o o 0 8 o - o 0 18 o o o 0 11 + o o 1 16 o - o 1 12 o o o 1 19 o o o 1 18 o o - 1 9 + o o 1 17 o o o 2 11 o o o 2 8 - o o 2 13 o o + 2 10 o o o 2 15 o o o 2 14 o + o 3 17 - o o 3 13 o o o 3 9 o + o 3 19 o o o 3 16 o o o 3 15 o o o 4 18 - o o 4 14 o o o 4 19 o o + 5 10 o o - 5 16 o o o 5 13 + o o 6 9 o o o 6 11 o o o 6 12 o o o 7 15 o o o 7 17 o o o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Ni]1234[Ni@]56[Ni@]71[Ni@]18[Ni]9%103[Sn@]32[Ni]249[Ni@@]45[Ni@]56[Ni@@]71[Ni]135[Ni@@]8%10[Ni@]241\nNi (3c) [Sn@]123[Ni@@]45[Ni@@]61[Ni@]17[Ni@@]84[Sn@]45[Ni]592[Ni]2%103[Ni]3645[Ni@@]49[Ni@]2([Sn@@]1%103)[Sn@@]784", + "composition": "Ni3Sn", + "cif_symmetrized": "data_Ni3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ni3Sn\n_chemical_formula_sum 'Ni3 Sn1'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ni3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Sn\n_chemical_formula_sum 'Ni3 Sn1'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nNi 2 2.6 1 60\nSn 2 2.6 1 60 3 71", + "mbid": "mb-log-kvrh-06993", + "atom_sequences": "Ni Ni Ni Sn", + "atom_sequences_plusplus": "Ni Ni Ni Sn 3.72 3.72 3.72 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00", + "slices": "Ni Ni Ni Sn 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "P6/mmm\nDy (1a) [Dy@]123[Fe]4567[Fe@]89[Fe]%10%11%121[Fe@]14[Fe@@]45[Fe]5%13%147[Fe]7%15%163[Fe@@]3([Fe]%17%18%192[Fe]2%20%12([Fe@@]%101[Fe@@]3%19%20)[Fe@@]9%11[Fe@]%182[Fe@]7%17[Fe@@]%13%15[Fe@]685)[Fe@]4%14%16\nFe (2c) [Fe]123[Fe]4567[Dy]89%102[Fe]2%11%121[Dy]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Dy]%14%1531[Fe]%1342\nFe (3g) [Fe]1234[Dy]567[Dy]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Dy]1%102[Dy]%13%145[Fe]%15%1671)[Fe]%11%12346", + "composition": "DyFe5", + "cif_symmetrized": "data_DyFe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DyFe5\n_chemical_formula_sum 'Dy1 Fe5'\n_cell_volume 85.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n Fe Fe2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_DyFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFe5\n_chemical_formula_sum 'Dy1 Fe5'\n_cell_volume 85.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Fe Fe2 1 0.67 0.33 0.0 1.0\n Fe Fe3 1 0.0 0.5 0.5 1.0\n Fe Fe4 1 0.33 0.67 0.0 1.0\n Fe Fe5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Dy\nFe 1 3.2\nFe 2 2.4 1 60\nFe 2 2.5 1 67 3 153\nFe 4 2.4 2 59 1 -68\nFe 3 2.4 2 61 1 -79", + "mbid": "mb-log-kvrh-06998", + "atom_sequences": "Dy Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Dy Fe Fe Fe Fe Fe 5.01 5.01 3.95 90 90 120", + "crystal_text_llm": "5.0 5.0 4.0\n90 90 120\nDy\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nFe\n0.67 0.33 0.00\nFe\n0.00 0.50 0.50\nFe\n0.33 0.67 0.00\nFe\n0.50 0.00 0.50", + "slices": "Dy Fe Fe Fe Fe Fe 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 4 o o o 1 4 o o + 1 5 o + o 1 5 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o o + 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o - 2 5 o o o 2 3 + o - 2 3 + o o 3 5 - o o 3 5 o + o 3 4 o o o 3 4 o o + 4 5 o + - 4 5 o + o " + }, + { + "local_env": "Pnma\nV (4a) [O][V]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [V]1O[V][Ca]1.[Ca]\nO (8d) [Ca][V]12O[V]([Ca]1)[Ca]2", + "composition": "Ca4O12V4", + "cif_symmetrized": "data_CaVO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.46\n_cell_length_b 7.72\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca4 V4 O12'\n_cell_volume 225.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.05 0.75 0.51 1.0\n V V1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.04 0.29 1.0\n O O3 4 0.02 0.25 0.92 1.0\n", + "cif_p1": "data_CaVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.34\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca4 V4 O12'\n_cell_volume 225.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.95 0.01 0.75 1.0\n Ca Ca13 1 0.45 0.49 0.75 1.0\n Ca Ca14 1 0.55 0.51 0.25 1.0\n Ca Ca15 1 0.05 0.99 0.25 1.0\n V V16 1 0.5 0.0 0.0 1.0\n V V17 1 0.0 0.5 0.5 1.0\n V V18 1 0.0 0.5 0.0 1.0\n V V19 1 0.5 0.0 0.5 1.0\n O O0 1 0.8 0.79 0.46 1.0\n O O1 1 0.3 0.71 0.04 1.0\n O O2 1 0.7 0.29 0.54 1.0\n O O3 1 0.2 0.21 0.96 1.0\n O O4 1 0.2 0.21 0.54 1.0\n O O5 1 0.7 0.29 0.96 1.0\n O O6 1 0.3 0.71 0.46 1.0\n O O7 1 0.8 0.79 0.04 1.0\n O O8 1 0.52 0.92 0.75 1.0\n O O9 1 0.02 0.58 0.75 1.0\n O O10 1 0.48 0.08 0.25 1.0\n O O11 1 0.98 0.42 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 2 3.9 1 85\nCa 3 3.8 2 85 1 -180\nV 3 3.3 4 120 1 126\nV 2 3.1 4 37 3 -96\nV 4 3.3 3 60 5 -1\nV 1 3.1 2 56 3 -48\nO 3 2.6 2 57 8 -134\nO 7 2.0 3 40 4 59\nO 8 1.9 2 47 1 -60\nO 2 2.6 6 89 8 -88\nO 6 1.9 8 13 2 -90\nO 2 2.4 1 43 12 55\nO 6 2.0 3 40 4 -59\nO 3 2.6 10 67 9 -61\nO 2 2.3 15 67 9 64\nO 6 2.0 2 51 12 51\nO 8 2.0 5 12 3 18\nO 3 2.4 9 66 16 68", + "mbid": "mb-log-kvrh-06999", + "atom_sequences": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O 5.46 5.34 7.72 90 90 90", + "crystal_text_llm": "5.5 5.3 7.7\n90 90 90\nCa\n0.95 0.01 0.75\nCa\n0.45 0.49 0.75\nCa\n0.55 0.51 0.25\nCa\n0.05 0.99 0.25\nV\n0.50 0.00 0.00\nV\n0.00 0.50 0.50\nV\n0.00 0.50 0.00\nV\n0.50 0.00 0.50\nO\n0.80 0.79 0.46\nO\n0.30 0.71 0.04\nO\n0.70 0.29 0.54\nO\n0.20 0.21 0.96\nO\n0.20 0.21 0.54\nO\n0.70 0.29 0.96\nO\n0.30 0.71 0.46\nO\n0.80 0.79 0.04\nO\n0.52 0.92 0.75\nO\n0.02 0.58 0.75\nO\n0.48 0.08 0.25\nO\n0.98 0.42 0.25", + "slices": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O 0 8 o - o 0 15 o - + 0 16 o - o 0 10 o o o 0 13 o o o 0 17 + - o 0 12 + o o 0 11 + o o 1 12 o o o 1 11 o o o 1 14 o o o 1 9 o o + 1 17 o o o 1 10 o o o 1 13 o o o 1 16 o o o 2 18 o o o 2 9 o o o 2 14 o o o 2 13 o o - 2 19 o o o 2 10 o o o 2 15 o o o 2 8 o o o 3 15 - o o 3 8 - o o 3 19 - + o 3 9 o o o 3 14 o o o 3 11 o + - 3 18 o + o 3 12 o + o 4 9 o - o 4 11 o o - 4 18 o o o 4 16 o - - 4 15 o - o 4 13 o o - 5 19 - o o 5 10 - o o 5 8 - o o 5 12 o o o 5 14 o o o 5 17 o o o 6 13 - o - 6 19 - o o 6 15 - o o 6 11 o o - 6 17 o o - 6 9 o o o 7 14 o - o 7 18 o o o 7 12 o o o 7 8 o - o 7 16 o - o 7 10 o o o " + }, + { + "local_env": "C2/m\nSc (2g) [C][C][Sc].[C].[C].[C].[C]\nSc (2h) [C][Ir]([Ir]([C])[C])[C].[C][C][Sc]\nSc (2i) [Ir]1[C]2[C][Ir]3[C][C]1[Sc@@]12C2=[Ir]C1=[C][Ir]3=[C]2\nIr (2i) [Sc]1[C@]23[Sc@]45[Sc]673[C@@]31[Ir]1826[C@@]24[Sc]451[Sc@@]73[C@@]84[Sc]2\nC (4j) [C][C]\nC (4j) [C][C]", + "composition": "C8Ir2Sc6", + "cif_symmetrized": "data_Sc3IrC4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.63\n_cell_length_b 12.29\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc3IrC4\n_chemical_formula_sum 'Sc12 Ir4 C16'\n_cell_volume 375.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.19 0.0 1.0\n Sc Sc1 4 0.0 0.31 0.5 1.0\n Sc Sc2 4 0.24 0.0 0.76 1.0\n Ir Ir3 4 0.23 0.5 0.73 1.0\n C C4 8 0.08 0.37 0.92 1.0\n C C5 8 0.08 0.13 0.42 1.0\n", + "cif_p1": "data_Sc3IrC4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.76\n_cell_angle_alpha 65.4\n_cell_angle_beta 83.87\n_cell_angle_gamma 75.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3IrC4\n_chemical_formula_sum 'Sc6 Ir2 C8'\n_cell_volume 187.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.24 0.24 0.0 1.0\n Sc Sc1 1 0.5 0.69 0.62 1.0\n Sc Sc2 1 0.0 0.81 0.38 1.0\n Sc Sc3 1 0.5 0.31 0.38 1.0\n Sc Sc4 1 0.76 0.76 0.0 1.0\n Sc Sc5 1 0.0 0.19 0.62 1.0\n Ir Ir6 1 0.73 0.27 0.0 1.0\n Ir Ir7 1 0.27 0.73 0.0 1.0\n C C8 1 0.08 0.71 0.74 1.0\n C C9 1 0.08 0.45 0.26 1.0\n C C10 1 0.92 0.55 0.74 1.0\n C C11 1 0.92 0.29 0.26 1.0\n C C12 1 0.42 0.79 0.26 1.0\n C C13 1 0.58 0.21 0.74 1.0\n C C14 1 0.42 0.05 0.74 1.0\n C C15 1 0.58 0.95 0.26 1.0\n", + "zmatrix": "Sc\nSc 1 6.2\nSc 2 3.2 1 49\nSc 2 3.2 1 18 3 154\nSc 4 3.3 2 80 1 75\nSc 4 3.2 3 57 1 -79\nIr 1 2.8 5 34 4 -90\nIr 5 2.8 1 34 4 -90\nC 3 2.3 2 49 6 73\nC 8 2.2 6 13 3 -115\nC 2 2.4 4 102 9 147\nC 7 2.2 4 56 5 63\nC 8 2.2 2 13 3 115\nC 4 2.3 2 49 11 60\nC 14 1.5 4 72 6 34\nC 13 1.5 2 72 5 -53", + "mbid": "mb-log-kvrh-07010", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C 5.63 5.63 6.76 65 83 75", + "crystal_text_llm": "5.6 5.6 6.8\n65 83 75\nSc\n0.24 0.24 0.00\nSc\n0.50 0.69 0.62\nSc\n0.00 0.81 0.38\nSc\n0.50 0.31 0.38\nSc\n0.76 0.76 0.00\nSc\n0.00 0.19 0.62\nIr\n0.73 0.27 0.00\nIr\n0.27 0.73 0.00\nC\n0.08 0.71 0.74\nC\n0.08 0.45 0.26\nC\n0.92 0.55 0.74\nC\n0.92 0.29 0.26\nC\n0.42 0.79 0.26\nC\n0.58 0.21 0.74\nC\n0.42 0.05 0.74\nC\n0.58 0.95 0.26", + "slices": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C 0 7 o - o 0 7 o o o 0 8 o o - 0 6 - o o 0 6 o o o 0 10 - o - 0 9 o o o 0 11 - o o 0 14 o o - 0 13 o o - 0 15 o - o 0 12 o - o 1 13 o o o 1 12 o o o 1 14 o + o 1 7 o o + 1 8 o o o 1 6 o o + 1 10 o o o 1 15 o o o 2 10 - o o 2 15 - o o 2 12 o o o 2 9 o o o 2 8 o o o 2 11 - + o 3 14 o o o 3 9 o o o 3 7 o o o 3 11 o o o 3 6 o o o 3 15 o - o 3 13 o o o 3 12 o o o 4 7 o o o 4 7 + o o 4 6 o o o 4 6 o + o 4 14 o + - 4 13 o + - 4 15 o o o 4 12 o o o 4 8 + o - 4 10 o o - 4 9 + o o 4 11 o o o 5 8 o - o 5 11 - o o 5 13 - o o 5 10 - o o 5 14 o o o 5 9 o o o 6 13 o o - 6 15 o - o 6 10 o o - 6 11 o o o 7 8 o o - 7 9 o o o 7 14 o + - 7 12 o o o 8 10 - o o 9 11 - o o 12 15 o o o 13 14 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [As]1[Ni]2[As][Ni]341([As]2)[As][Ni]([As]3)[As]4\nAs (2c) [Ni][Ni][As]1[Ni][Ni]1.[Ni][Ni]", + "composition": "As2Ni2", + "cif_symmetrized": "data_NiAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiAs\n_chemical_formula_sum 'Ni2 As2'\n_cell_volume 58.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAs\n_chemical_formula_sum 'Ni2 As2'\n_cell_volume 58.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n As As2 1 0.67 0.33 0.75 1.0\n As As3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nAs 1 2.5 2 121\nAs 1 2.5 2 59 3 60", + "mbid": "mb-log-kvrh-07012", + "atom_sequences": "Ni Ni As As", + "atom_sequences_plusplus": "Ni Ni As As 3.65 3.65 5.05 90 90 120", + "crystal_text_llm": "3.6 3.6 5.0\n90 90 120\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25", + "slices": "Ni Ni As As 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o o o 1 3 o - o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "Cm\nH (1a) [OH]\nH (1a) [OH]\nO (1a) [OH]\nO (1a) [OH]\nLi (2b) [Li][O].[O].[O].[O]", + "composition": "H2Li2O2", + "cif_symmetrized": "data_LiHO\n_symmetry_space_group_name_H-M Aem2\n_cell_length_a 4.58\n_cell_length_b 5.08\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 39\n_chemical_formula_structural LiHO\n_chemical_formula_sum 'Li4 H4 O4'\n_cell_volume 117.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y+1/2, z'\n 4 'x, -y+1/2, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y, z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.5 0.0 0.46 1.0\n H H1 4 0.11 0.25 0.68 1.0\n O O2 4 0.31 0.25 0.71 1.0\n", + "cif_p1": "data_LiHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 4.58\n_cell_angle_alpha 89.68\n_cell_angle_beta 90.32\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHO\n_chemical_formula_sum 'Li2 H2 O2'\n_cell_volume 58.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.46 0.54 0.02 1.0\n Li Li1 1 0.96 0.04 0.02 1.0\n H H2 1 0.92 0.58 0.41 1.0\n H H3 1 0.42 0.08 0.62 1.0\n O O4 1 0.96 0.54 0.2 1.0\n O O5 1 0.45 0.05 0.83 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nH 1 2.5 2 64\nH 3 2.7 1 77 2 -84\nO 3 1.0 1 50 2 48\nO 4 1.0 3 111 5 160", + "mbid": "mb-log-kvrh-07016", + "atom_sequences": "Li Li H H O O", + "atom_sequences_plusplus": "Li Li H H O O 3.58 3.58 4.58 89 90 89", + "crystal_text_llm": "3.6 3.6 4.6\n89 90 89\nLi\n0.46 0.54 0.02\nLi\n0.96 0.04 0.02\nH\n0.92 0.58 0.41\nH\n0.42 0.08 0.62\nO\n0.96 0.54 0.20\nO\n0.45 0.05 0.83", + "slices": "Li Li H H O O 0 5 o o - 0 5 o + - 0 4 - o o 0 4 o o o 1 4 o - o 1 4 o o o 1 5 o o - 1 5 + o - 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P4/nmm\nCu (2a) Br[Cu][Cu]([Cu]Br)Br.[Cu]Br.[Cu]\nBr (2c) Br[Cu]1[Cu][Cu][Cu]1", + "composition": "Br2Cu2", + "cif_symmetrized": "data_CuBr\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Br Br1 2 0.0 0.5 0.74 1.0\n", + "cif_p1": "data_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.0 1.0\n Br Br2 1 0.25 0.25 0.26 1.0\n Br Br3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nBr 1 2.5 2 57\nBr 3 4.0 1 94 2 93", + "mbid": "mb-log-kvrh-07018", + "atom_sequences": "Cu Cu Br Br", + "atom_sequences_plusplus": "Cu Cu Br Br 3.91 3.91 6.03 90 90 90", + "crystal_text_llm": "3.9 3.9 6.0\n90 90 90\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nBr\n0.25 0.25 0.26\nBr\n0.75 0.75 0.74", + "slices": "Cu Cu Br Br 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o - 0 3 o o - 0 2 o o o 0 2 o + o 1 2 o o o 1 2 + o o 1 3 o - - 1 3 o o - " + }, + { + "local_env": "C2/m\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Li][Li].[Li][Fe]\nO (2i) [Fe]O[Cr]([Li])[Li].[Li].[Fe]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]", + "composition": "CrFeLi2O4", + "cif_symmetrized": "data_Li2CrFeO4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.89\n_cell_length_b 2.97\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2CrFeO4\n_chemical_formula_sum 'Li4 Cr2 Fe2 O8'\n_cell_volume 149.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.5 0.75 1.0\n Cr Cr1 2 0.0 0.0 0.5 1.0\n Fe Fe2 2 0.0 0.5 0.0 1.0\n O O3 4 0.11 0.5 0.37 1.0\n O O4 4 0.11 0.0 0.87 1.0\n", + "cif_p1": "data_Li2CrFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 5.16\n_cell_length_c 5.15\n_cell_angle_alpha 80.45\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrFeO4\n_chemical_formula_sum 'Li2 Cr1 Fe1 O4'\n_cell_volume 74.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 0.5 1.0\n Li Li1 1 0.0 0.0 1.0 1.0\n Cr Cr2 1 0.75 0.5 0.75 1.0\n Fe Fe3 1 0.25 0.5 0.25 1.0\n O O4 1 0.86 0.73 0.38 1.0\n O O5 1 0.64 0.27 0.12 1.0\n O O6 1 0.36 0.73 0.88 1.0\n O O7 1 0.14 0.27 0.62 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nCr 2 3.0 1 30\nFe 3 3.0 1 60 2 71\nO 3 2.0 4 43 1 -57\nO 4 2.1 5 87 3 -94\nO 3 2.0 1 47 5 -175\nO 3 2.0 4 43 2 -3", + "mbid": "mb-log-kvrh-07046", + "atom_sequences": "Li Li Cr Fe O O O O", + "atom_sequences_plusplus": "Li Li Cr Fe O O O O 2.97 5.16 5.15 80 90 106", + "crystal_text_llm": "3.0 5.2 5.2\n80 90 106\nLi\n0.50 1.00 0.50\nLi\n0.00 0.00 1.00\nCr\n0.75 0.50 0.75\nFe\n0.25 0.50 0.25\nO\n0.86 0.73 0.38\nO\n0.64 0.27 0.12\nO\n0.36 0.73 0.88\nO\n0.14 0.27 0.62", + "slices": "Li Li Cr Fe O O O O 0 4 - o o 0 4 o o o 0 5 o + o 0 7 o + o 0 7 + + o 0 6 o o o 1 6 - - o 1 6 o - o 1 7 o o o 1 5 - o + 1 5 o o + 1 4 - - + 2 7 o o o 2 7 + o o 2 4 o o o 2 6 o o o 2 6 + o o 2 5 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 4 - o o 3 4 o o o 3 6 o o - " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]", + "composition": "Cu4Ge2Te6", + "cif_symmetrized": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.36\n_cell_length_b 12.73\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu8 Ge4 Te12'\n_cell_volume 652.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.42 0.25 0.0 1.0\n Cu Cu1 4 0.42 0.42 0.51 1.0\n Ge Ge2 4 0.41 0.09 0.49 1.0\n Te Te3 4 0.03 0.08 0.37 1.0\n Te Te4 4 0.05 0.25 0.87 1.0\n Te Te5 4 0.05 0.41 0.38 1.0\n", + "cif_p1": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 12.74\n_cell_length_c 7.36\n_cell_angle_alpha 29.98\n_cell_angle_beta 54.82\n_cell_angle_gamma 60.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu4 Ge2 Te6'\n_cell_volume 326.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.99 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.0 1.0\n Cu Cu3 1 0.49 0.66 0.01 1.0\n Ge Ge4 1 0.01 0.34 0.99 1.0\n Ge Ge5 1 0.51 0.99 0.01 1.0\n Te Te6 1 0.13 0.33 0.26 1.0\n Te Te7 1 0.13 0.67 0.23 1.0\n Te Te8 1 0.12 0.99 0.27 1.0\n Te Te9 1 0.62 0.34 0.23 1.0\n Te Te10 1 0.63 0.66 0.26 1.0\n Te Te11 1 0.63 0.99 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nCu 2 7.4 1 150\nCu 2 4.3 3 30 1 1\nGe 4 4.2 3 91 2 -126\nGe 1 4.1 2 60 4 0\nTe 3 2.6 5 53 4 -135\nTe 4 2.6 5 38 7 69\nTe 6 2.7 8 56 5 -73\nTe 4 2.6 3 33 7 126\nTe 4 2.6 2 34 6 -37\nTe 1 2.6 6 38 11 -126", + "mbid": "mb-log-kvrh-07057", + "atom_sequences": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te 8.52 12.74 7.36 29 54 60", + "crystal_text_llm": "8.5 12.7 7.4\n29 54 60\nCu\n0.99 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.00\nCu\n0.49 0.66 0.01\nGe\n0.01 0.34 0.99\nGe\n0.51 0.99 0.01\nTe\n0.13 0.33 0.26\nTe\n0.13 0.67 0.23\nTe\n0.12 0.99 0.27\nTe\n0.62 0.34 0.23\nTe\n0.63 0.66 0.26\nTe\n0.63 0.99 0.27", + "slices": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te 0 11 o o o 0 7 + o o 0 8 + o o 0 6 + + - 1 10 o o o 1 6 + o o 1 8 + o - 1 7 + o o 2 6 o o o 2 11 o - o 2 10 o o - 2 9 o o o 3 7 o o o 3 9 o o o 3 10 o o o 3 11 o o - 4 9 - o + 4 8 o - + 4 6 o o + 4 7 o o o 5 8 o o o 5 10 o o o 5 9 o + - 5 11 o o o " + }, + { + "local_env": "R3m\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]", + "composition": "C7Si7", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 53.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si21 C21'\n_cell_volume 440.88\n_cell_formula_units_Z 21\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.0 0.0 1.0\n Si Si1 3 0.0 0.0 0.19 1.0\n Si Si2 3 0.0 0.0 0.29 1.0\n Si Si3 3 0.0 0.0 0.43 1.0\n Si Si4 3 0.0 0.0 0.57 1.0\n Si Si5 3 0.0 0.0 0.71 1.0\n Si Si6 3 0.0 0.0 0.81 1.0\n C C7 3 0.0 0.0 0.15 1.0\n C C8 3 0.0 0.0 0.25 1.0\n C C9 3 0.0 0.0 0.39 1.0\n C C10 3 0.0 0.0 0.54 1.0\n C C11 3 0.0 0.0 0.68 1.0\n C C12 3 0.0 0.0 0.77 1.0\n C C13 3 0.0 0.0 0.96 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.8\n_cell_length_b 17.8\n_cell_length_c 17.8\n_cell_angle_alpha 9.98\n_cell_angle_beta 9.98\n_cell_angle_gamma 9.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si7 C7'\n_cell_volume 146.96\n_cell_formula_units_Z 7\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si7 1 0.81 0.81 0.81 1.0\n Si Si8 1 0.71 0.71 0.71 1.0\n Si Si9 1 0.57 0.57 0.57 1.0\n Si Si10 1 0.43 0.43 0.43 1.0\n Si Si11 1 0.29 0.29 0.29 1.0\n Si Si12 1 0.19 0.19 0.19 1.0\n Si Si13 1 1.0 1.0 1.0 1.0\n C C0 1 0.85 0.85 0.85 1.0\n C C1 1 0.75 0.75 0.75 1.0\n C C2 1 0.61 0.61 0.61 1.0\n C C3 1 0.46 0.46 0.46 1.0\n C C4 1 0.32 0.32 0.32 1.0\n C C5 1 0.23 0.23 0.23 1.0\n C C6 1 0.04 0.04 0.04 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 2 7.6 1 180\nSi 3 7.6 2 180 1 -90\nSi 4 7.6 3 180 2 90\nSi 5 5.1 4 180 3 90\nSi 1 10.1 2 180 3 90\nC 1 1.9 2 180 7 -90\nC 2 1.9 1 0 8 90\nC 3 1.9 2 0 9 90\nC 4 1.9 3 0 10 90\nC 5 1.9 4 0 6 90\nC 6 1.9 5 0 12 -90\nC 6 8.2 13 180 5 90", + "mbid": "mb-log-kvrh-07066", + "atom_sequences": "Si Si Si Si Si Si Si C C C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si C C C C C C C 17.8 17.8 17.8 9 9 9", + "crystal_text_llm": "17.8 17.8 17.8\n9 9 9\nSi\n0.81 0.81 0.81\nSi\n0.71 0.71 0.71\nSi\n0.57 0.57 0.57\nSi\n0.43 0.43 0.43\nSi\n0.29 0.29 0.29\nSi\n0.19 0.19 0.19\nSi\n1.00 1.00 1.00\nC\n0.85 0.85 0.85\nC\n0.75 0.75 0.75\nC\n0.61 0.61 0.61\nC\n0.46 0.46 0.46\nC\n0.32 0.32 0.32\nC\n0.23 0.23 0.23\nC\n0.04 0.04 0.04", + "slices": "Si Si Si Si Si Si Si C C C C C C C 0 10 o o + 0 10 o + o 0 10 + o o 0 7 o o o 1 13 + o + 1 13 o + + 1 13 + + o 1 8 o o o 2 12 o o + 2 12 o + o 2 12 + o o 2 9 o o o 3 8 o - o 3 8 - o o 3 8 o o - 3 10 o o o 4 9 o - o 4 9 - o o 4 9 o o - 4 11 o o o 5 7 - - o 5 7 - o - 5 7 o - - 5 12 o o o 6 11 + o + 6 11 o + + 6 11 + + o 6 13 + + + " + }, + { + "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Er][Er]1[Fe]O[Fe]1\nEr (4c) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Er]1[Er][Er]2", + "composition": "Er4Fe4O12", + "cif_symmetrized": "data_ErFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.63\n_cell_length_b 7.69\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ErFeO3\n_chemical_formula_sum 'Er4 Fe4 O12'\n_cell_volume 229.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.07 0.75 0.02 1.0\n Fe Fe1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.06 0.81 1.0\n O O3 4 0.05 0.25 0.38 1.0\n", + "cif_p1": "data_ErFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.63\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErFeO3\n_chemical_formula_sum 'Er4 Fe4 O12'\n_cell_volume 229.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er16 1 0.02 0.93 0.75 1.0\n Er Er17 1 0.52 0.57 0.25 1.0\n Er Er18 1 0.48 0.43 0.75 1.0\n Er Er19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.88 0.55 0.75 1.0\n O O11 1 0.38 0.95 0.25 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nEr 1 3.7 2 50\nEr 2 3.7 3 83 1 -180\nFe 1 3.1 3 55 2 51\nFe 3 3.1 4 37 2 103\nFe 4 3.2 2 65 6 83\nFe 2 3.4 5 69 7 59\nO 6 2.1 2 31 4 56\nO 6 2.0 5 19 3 82\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 5 -150\nO 5 2.0 3 44 1 55\nO 2 2.5 9 75 11 -58\nO 3 2.5 12 75 10 -58\nO 7 2.1 2 31 4 -56\nO 8 2.0 5 20 2 30\nO 6 2.0 3 48 10 -128\nO 3 2.2 14 51 9 98\nO 2 2.3 11 72 14 77", + "mbid": "mb-log-kvrh-07075", + "atom_sequences": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O 5.3 5.63 7.69 90 90 90", + "crystal_text_llm": "5.3 5.6 7.7\n90 90 90\nEr\n0.02 0.93 0.75\nEr\n0.52 0.57 0.25\nEr\n0.48 0.43 0.75\nEr\n0.98 0.07 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.88 0.55 0.75\nO\n0.38 0.95 0.25", + "slices": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 19 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 16 + o o 4 8 - o o 4 13 - o o 4 18 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 19 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 19 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 18 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "P6_3/mmc\nAu (2c) [Au]1234[Au]567[Au]82[Au]29[Au]%10%111[Au]1%1246[Au]467[Au]89[Au]7%126[Au]2%101[Au]1%11[Au]35[Au]471", + "composition": "Au2", + "cif_symmetrized": "data_Au\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Au\n_chemical_formula_sum Au2\n_cell_volume 36.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au2\n_cell_volume 36.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.33 0.67 0.25 1.0\n Au Au1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Au\nAu 1 3.0", + "mbid": "mb-log-kvrh-07076", + "atom_sequences": "Au Au", + "atom_sequences_plusplus": "Au Au 2.94 2.94 4.88 90 90 120", + "crystal_text_llm": "2.9 2.9 4.9\n90 90 120\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Au Au 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Imma\nHf (2a) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].[Sr]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4g) O1[Hf]2[Sr][Hf]1[Sr]2", + "composition": "Hf2O6Sr2", + "cif_symmetrized": "data_SrHfO3\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.83\n_cell_length_b 8.19\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr4 Hf4 O12'\n_cell_volume 278.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.25 0.49 1.0\n Hf Hf1 4 0.0 0.0 0.0 1.0\n O O2 8 0.25 0.04 0.25 1.0\n O O3 4 0.0 0.25 0.93 1.0\n", + "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.81\n_cell_length_c 5.81\n_cell_angle_alpha 60.3\n_cell_angle_beta 59.9\n_cell_angle_gamma 59.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.25 0.26 0.24 1.0\n Sr Sr7 1 0.75 0.74 0.76 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n Hf Hf9 1 0.5 0.5 0.5 1.0\n O O0 1 0.71 0.29 0.79 1.0\n O O1 1 0.79 0.71 0.21 1.0\n O O2 1 0.29 0.71 0.21 1.0\n O O3 1 0.21 0.29 0.79 1.0\n O O4 1 0.25 0.82 0.68 1.0\n O O5 1 0.75 0.18 0.32 1.0\n", + "zmatrix": "Sr\nSr 1 7.1\nHf 1 3.6 2 178\nHf 2 3.6 1 0 3 3\nO 4 2.1 2 48 1 167\nO 4 2.1 5 92 2 49\nO 4 2.1 1 48 6 58\nO 4 2.1 5 88 7 116\nO 4 2.1 5 89 8 89\nO 4 2.1 7 89 6 -89", + "mbid": "mb-log-kvrh-07077", + "atom_sequences": "Sr Sr Hf Hf O O O O O O", + "atom_sequences_plusplus": "Sr Sr Hf Hf O O O O O O 5.83 5.81 5.81 60 59 59", + "crystal_text_llm": "5.8 5.8 5.8\n60 59 59\nSr\n0.25 0.26 0.24\nSr\n0.75 0.74 0.76\nHf\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.71 0.29 0.79\nO\n0.79 0.71 0.21\nO\n0.29 0.71 0.21\nO\n0.21 0.29 0.79\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32", + "slices": "Sr Sr Hf Hf O O O O O O 0 6 o - o 0 6 o o o 0 9 - o o 0 9 o o o 0 8 o - o 0 7 o o - 0 7 o o o 0 5 - o o 0 5 o - o 0 4 - o o 0 4 o o - 1 4 o o o 1 4 o + o 1 6 o o + 1 6 + o o 1 8 o o o 1 8 + o o 1 7 o + o 1 7 + o o 1 5 o o o 1 5 o o + 1 9 o + o 2 5 - - o 2 4 - o - 2 9 - o o 2 8 o - - 2 6 o - o 2 7 o o - 3 7 o o o 3 6 o o o 3 8 o o o 3 9 o o o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "I-42m\nCd (1b) [Se][Cd]([Se])([Se])[Se]\nIn (2d) [Se][In]([Se])[Se].[Se]\nSe (4i) [In][Se][In].[Cd]", + "composition": "CdIn2Se4", + "cif_symmetrized": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 12.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd2 In4 Se8'\n_cell_volume 421.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.5 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Se Se2 8 0.22 0.22 0.88 1.0\n", + "cif_p1": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 7.37\n_cell_angle_alpha 113.54\n_cell_angle_beta 113.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd1 In2 Se4'\n_cell_volume 210.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.5 0.5 0.0 1.0\n In In1 1 0.25 0.75 0.5 1.0\n In In2 1 0.75 0.25 0.5 1.0\n Se Se3 1 0.34 0.34 0.23 1.0\n Se Se4 1 0.66 0.11 0.77 1.0\n Se Se5 1 0.89 0.89 0.23 1.0\n Se Se6 1 0.11 0.66 0.77 1.0\n", + "zmatrix": "Cd\nIn 1 4.2\nIn 2 4.2 1 61\nSe 3 2.6 2 38 1 -42\nSe 3 2.6 4 112 2 68\nSe 1 2.7 4 116 2 55\nSe 2 2.6 4 112 5 -37", + "mbid": "mb-log-kvrh-07083", + "atom_sequences": "Cd In In Se Se Se Se", + "atom_sequences_plusplus": "Cd In In Se Se Se Se 5.89 5.89 7.37 113 113 90", + "crystal_text_llm": "5.9 5.9 7.4\n113 113 90\nCd\n0.50 0.50 0.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nSe\n0.34 0.34 0.23\nSe\n0.66 0.11 0.77\nSe\n0.89 0.89 0.23\nSe\n0.11 0.66 0.77", + "slices": "Cd In In Se Se Se Se 0 3 o o o 0 6 o o - 0 4 o o - 0 5 o o o 1 6 o o o 1 5 - o o 1 3 o o o 1 4 o + o 2 4 o o o 2 3 o o o 2 5 o - o 2 6 + o o " + }, + { + "local_env": "Pnma\nMg (4b) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nK (4c) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (4c) [Mg]Cl.[Mg].[K].[K]\nCl (8d) [Mg]Cl.[Mg].[K].[K].[K]", + "composition": "Cl12K4Mg4", + "cif_symmetrized": "data_KMgCl3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.08\n_cell_length_b 10.03\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KMgCl3\n_chemical_formula_sum 'K4 Mg4 Cl12'\n_cell_volume 498.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.03 0.25 0.99 1.0\n Mg Mg1 4 0.0 0.0 0.5 1.0\n Cl Cl2 8 0.21 0.53 0.21 1.0\n Cl Cl3 4 0.01 0.75 0.55 1.0\n", + "cif_p1": "data_KMgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.08\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgCl3\n_chemical_formula_sum 'K4 Mg4 Cl12'\n_cell_volume 498.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.01 0.97 0.75 1.0\n K K17 1 0.51 0.53 0.25 1.0\n K K18 1 0.49 0.47 0.75 1.0\n K K19 1 0.99 0.03 0.25 1.0\n Mg Mg0 1 0.5 0.0 0.5 1.0\n Mg Mg1 1 0.0 0.5 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.0 1.0\n Mg Mg3 1 0.5 0.0 0.0 1.0\n Cl Cl4 1 0.29 0.71 0.97 1.0\n Cl Cl5 1 0.79 0.79 0.03 1.0\n Cl Cl6 1 0.21 0.21 0.53 1.0\n Cl Cl7 1 0.71 0.29 0.47 1.0\n Cl Cl8 1 0.05 0.49 0.25 1.0\n Cl Cl9 1 0.55 0.01 0.75 1.0\n Cl Cl10 1 0.45 0.99 0.25 1.0\n Cl Cl11 1 0.95 0.51 0.75 1.0\n Cl Cl12 1 0.71 0.29 0.03 1.0\n Cl Cl13 1 0.21 0.21 0.97 1.0\n Cl Cl14 1 0.79 0.79 0.47 1.0\n Cl Cl15 1 0.29 0.71 0.53 1.0\n", + "zmatrix": "K\nK 1 6.9\nK 1 4.9 2 47\nK 2 4.9 3 87 1 -180\nMg 3 4.1 4 36 2 94\nMg 1 4.1 3 56 2 47\nMg 2 4.4 6 70 5 117\nMg 4 4.3 2 58 7 1\nCl 3 3.2 1 45 6 -141\nCl 2 3.5 7 97 8 92\nCl 6 2.5 5 10 3 -97\nCl 5 2.5 2 43 3 -59\nCl 6 2.5 7 8 2 -11\nCl 5 2.5 3 52 11 -120\nCl 2 3.3 10 64 13 -65\nCl 3 3.2 12 65 14 100\nCl 8 2.5 2 43 4 -61\nCl 3 3.5 9 65 14 15\nCl 2 3.5 12 65 15 15\nCl 6 2.5 3 48 2 -54", + "mbid": "mb-log-kvrh-07084", + "atom_sequences": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 7.03 7.08 10.03 90 90 90", + "crystal_text_llm": "7.0 7.1 10.0\n90 90 90\nK\n0.01 0.97 0.75\nK\n0.51 0.53 0.25\nK\n0.49 0.47 0.75\nK\n0.99 0.03 0.25\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.00\nCl\n0.29 0.71 0.97\nCl\n0.79 0.79 0.03\nCl\n0.21 0.21 0.53\nCl\n0.71 0.29 0.47\nCl\n0.05 0.49 0.25\nCl\n0.55 0.01 0.75\nCl\n0.45 0.99 0.25\nCl\n0.95 0.51 0.75\nCl\n0.71 0.29 0.03\nCl\n0.21 0.21 0.97\nCl\n0.79 0.79 0.47\nCl\n0.29 0.71 0.53", + "slices": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 18 - o o 0 9 - o + 0 15 - o o 0 15 - + o 0 13 - + o 0 13 o + o 0 19 o o o 0 8 o o o 0 10 o + o 0 17 o + o 1 12 o o o 1 12 + o o 1 14 o - o 1 14 o o o 1 8 o o - 1 19 o o o 1 16 o o o 1 11 o o o 1 9 o o o 1 18 o o o 2 10 o o o 2 17 o o o 2 19 o o o 2 8 o o o 2 15 - o o 2 15 o o o 2 11 o o o 2 16 o o + 2 13 o o o 2 13 o + o 3 9 o - o 3 18 o - o 3 14 o - o 3 14 + - o 3 16 o o o 3 11 o o o 3 12 + - o 3 12 + o o 3 17 + o - 3 10 + o o 4 14 o - o 4 19 o - o 4 10 o o o 4 18 o - o 4 11 o o o 4 13 o o o 5 11 - o o 5 18 - o o 5 15 - o o 5 12 o o o 5 10 o o o 5 19 o o o 6 16 - o o 6 15 - o - 6 9 - o o 6 17 o o - 6 12 o o o 6 8 o o - 7 8 o - - 7 14 o - o 7 17 o o - 7 9 o - o 7 13 o o - 7 16 o o o " + }, + { + "local_env": "R-3m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nNa (1b) [Na][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [V][Se][V].[Na].[Na].[Na].[V]", + "composition": "NaSe2V", + "cif_symmetrized": "data_NaVSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 20.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaVSe2\n_chemical_formula_sum 'Na3 V3 Se6'\n_cell_volume 254.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n V V1 3 0.0 0.0 0.0 1.0\n Se Se2 6 0.0 0.0 0.27 1.0\n", + "cif_p1": "data_NaVSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2\n_cell_length_b 7.2\n_cell_length_c 7.2\n_cell_angle_alpha 30.42\n_cell_angle_beta 30.42\n_cell_angle_gamma 30.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVSe2\n_chemical_formula_sum 'Na1 V1 Se2'\n_cell_volume 84.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.73 0.73 0.73 1.0\n Se Se3 1 0.27 0.27 0.27 1.0\n", + "zmatrix": "Na\nV 1 10.3\nSe 1 4.8 2 180\nSe 1 4.8 2 0 3 90", + "mbid": "mb-log-kvrh-07105", + "atom_sequences": "Na V Se Se", + "atom_sequences_plusplus": "Na V Se Se 7.2 7.2 7.2 30 30 30", + "crystal_text_llm": "7.2 7.2 7.2\n30 30 30\nNa\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nSe\n0.73 0.73 0.73\nSe\n0.27 0.27 0.27", + "slices": "Na V Se Se 0 2 o - o 0 2 - o o 0 2 o o - 0 3 o o + 0 3 + o o 0 3 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 2 - - o 1 2 o - - 1 2 - o - " + }, + { + "local_env": "P4_12_12\nSi (4a) [O][Si]([O])([O])[O]\nO (8b) [Si]O[Si]", + "composition": "O8Si4", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.21 0.79 0.25 1.0\n O O1 8 0.09 0.24 0.83 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si8 1 0.71 0.71 0.5 1.0\n Si Si9 1 0.79 0.21 0.75 1.0\n Si Si10 1 0.21 0.79 0.25 1.0\n Si Si11 1 0.29 0.29 0.0 1.0\n O O0 1 0.91 0.76 0.33 1.0\n O O1 1 0.09 0.24 0.83 1.0\n O O2 1 0.76 0.91 0.67 1.0\n O O3 1 0.26 0.59 0.08 1.0\n O O4 1 0.24 0.09 0.17 1.0\n O O5 1 0.41 0.74 0.42 1.0\n O O6 1 0.59 0.26 0.92 1.0\n O O7 1 0.74 0.41 0.58 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nSi 1 3.1 2 124\nSi 3 3.1 1 95 2 -61\nO 1 1.6 3 93 2 128\nO 2 3.6 1 84 3 -36\nO 1 1.6 5 112 2 106\nO 4 1.6 3 15 1 -117\nO 4 1.6 8 109 3 4\nO 1 1.6 3 15 5 176\nO 2 1.6 6 42 1 115\nO 1 1.6 2 15 10 -71", + "mbid": "mb-log-kvrh-07106", + "atom_sequences": "Si Si Si Si O O O O O O O O", + "atom_sequences_plusplus": "Si Si Si Si O O O O O O O O 5.08 5.08 7.1 90 90 90", + "crystal_text_llm": "5.1 5.1 7.1\n90 90 90\nSi\n0.71 0.71 0.50\nSi\n0.79 0.21 0.75\nSi\n0.21 0.79 0.25\nSi\n0.29 0.29 0.00\nO\n0.91 0.76 0.33\nO\n0.09 0.24 0.83\nO\n0.76 0.91 0.67\nO\n0.26 0.59 0.08\nO\n0.24 0.09 0.17\nO\n0.41 0.74 0.42\nO\n0.59 0.26 0.92\nO\n0.74 0.41 0.58", + "slices": "Si Si Si Si O O O O O O O O 0 9 o o o 0 11 o o o 0 4 o o o 0 6 o o o 1 6 o - o 1 11 o o o 1 10 o o o 1 5 + o o 2 4 - o o 2 7 o o o 2 9 o o o 2 8 o + o 3 5 o o - 3 8 o o o 3 7 o o o 3 10 o o - " + }, + { + "local_env": "Pm-3m\nHf (1a) [Co]12[Hf@]34[Co]5[Hf@@]61[Co@@]17[Hf@]85[Co@@]53[Hf]39%101[Co@@]14[Hf@@]42[Co@@]63[Hf@@]27[Co@@]94[Hf@@]51[Co@]8%102\nCo (1b) [Hf]12345[Hf]6789[Co@@]%103[Hf]3%11%121[Co@@]12[Hf]2%13%14%15[Co]%16463[Hf]31%13[Co@]1%12[Hf]49%10%11[Co@@]68[Hf]8%14%16([Co@@]572)[Hf]146[Co@@]%1538", + "composition": "CoHf", + "cif_symmetrized": "data_HfCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HfCo\n_chemical_formula_sum 'Hf1 Co1'\n_cell_volume 31.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HfCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCo\n_chemical_formula_sum 'Hf1 Co1'\n_cell_volume 31.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Hf\nCo 1 2.7", + "mbid": "mb-log-kvrh-07123", + "atom_sequences": "Hf Co", + "atom_sequences_plusplus": "Hf Co 3.15 3.15 3.15 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nHf\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Hf Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nC (2c) [C][C]([C])[C]", + "composition": "C2", + "cif_symmetrized": "data_C\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural C\n_chemical_formula_sum C2\n_cell_volume 52.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C2\n_cell_volume 52.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0 0.0 0.25 1.0\n C C1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "C\nC 1 1.4", + "mbid": "mb-log-kvrh-07125", + "atom_sequences": "C C", + "atom_sequences_plusplus": "C C 2.47 2.47 10.0 90 90 120", + "crystal_text_llm": "2.5 2.5 10.0\n90 90 120\nC\n0.00 0.00 0.25\nC\n0.33 0.67 0.25", + "slices": "C C 0 1 - - o 0 1 o o o 0 1 o - o " + }, + { + "local_env": "P-6m2\nCa (1a) [Si]1=[Al][Si]=[Al][Si]=[Al]1.[Ca][Si]1=[Al][Si]=[Al][Si]=[Al]1\nSi (1d) [Ca][Si@]12[Al]3[Ca][Al@@]2([Ca]3)[Ca][Al]1([Ca])[Ca]\nAl (1f) [Ca][Si]1([Ca])([Ca])[Ca][Si@]23[Al]1[Si]([Ca]2)[Ca]3", + "composition": "AlCaSi", + "cif_symmetrized": "data_CaAlSi\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca1 Al1 Si1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.5 1.0\n Si Si2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca1 Al1 Si1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ca\nAl 1 3.3\nSi 2 2.4 1 68", + "mbid": "mb-log-kvrh-07126", + "atom_sequences": "Ca Al Si", + "atom_sequences_plusplus": "Ca Al Si 4.21 4.21 4.38 90 90 120", + "crystal_text_llm": "4.2 4.2 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Ca Al Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P4/nmm\nCl (2a) Cl[La]12(Cl)[Te][La]2[Te]1.Cl[La]1[Te][La]([Te]1)(Cl)Cl\nLa (2c) Cl[La]([Te])([Te])([Te])([Te])([Te])(Cl)(Cl)Cl\nTe (2c) Cl[La][Te][La]1([Te][La])([Te][La]Cl)[Te][La]([Te]1)(Cl)Cl", + "composition": "Cl2La2Te2", + "cif_symmetrized": "data_LaTeCl\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaTeCl\n_chemical_formula_sum 'La2 Te2 Cl2'\n_cell_volume 173.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.76 1.0\n Te Te1 2 0.0 0.5 0.36 1.0\n Cl Cl2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaTeCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeCl\n_chemical_formula_sum 'La2 Te2 Cl2'\n_cell_volume 173.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.75 0.75 0.76 1.0\n La La1 1 0.25 0.25 0.24 1.0\n Te Te2 1 0.75 0.75 0.36 1.0\n Te Te3 1 0.25 0.25 0.64 1.0\n Cl Cl4 1 0.75 0.25 0.0 1.0\n Cl Cl5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "La\nLa 1 5.4\nTe 1 3.3 2 37\nTe 2 3.3 1 37 3 180\nCl 2 3.0 3 72 4 -146\nCl 2 3.0 5 64 3 78", + "mbid": "mb-log-kvrh-07132", + "atom_sequences": "La La Te Te Cl Cl", + "atom_sequences_plusplus": "La La Te Te Cl Cl 4.56 4.56 8.34 90 90 90", + "crystal_text_llm": "4.6 4.6 8.3\n90 90 90\nLa\n0.75 0.75 0.76\nLa\n0.25 0.25 0.24\nTe\n0.75 0.75 0.36\nTe\n0.25 0.25 0.64\nCl\n0.75 0.25 0.00\nCl\n0.25 0.75 0.00", + "slices": "La La Te Te Cl Cl 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P3_1\nZn (3a) [Te][Zn]([Te])([Te])[Te]\nTe (3a) [Zn][Te][Zn].[Zn].[Zn]", + "composition": "Te3Zn3", + "cif_symmetrized": "data_ZnTe\n_symmetry_space_group_name_H-M P3_1\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 144\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.36 0.02 0.03 1.0\n Te Te1 3 0.02 0.35 0.11 1.0\n", + "cif_p1": "data_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.66 0.64 0.69 1.0\n Zn Zn1 1 0.98 0.34 0.36 1.0\n Zn Zn2 1 0.36 0.02 0.03 1.0\n Te Te3 1 0.65 0.67 0.44 1.0\n Te Te4 1 0.33 0.98 0.78 1.0\n Te Te5 1 0.02 0.35 0.11 1.0\n", + "zmatrix": "Zn\nZn 1 4.3\nZn 2 4.3 1 123\nTe 2 2.7 1 37 3 36\nTe 1 2.7 4 106 2 180\nTe 3 2.7 4 57 2 180", + "mbid": "mb-log-kvrh-07134", + "atom_sequences": "Zn Zn Zn Te Te Te", + "atom_sequences_plusplus": "Zn Zn Zn Te Te Te 4.37 4.37 10.7 90 90 120", + "crystal_text_llm": "4.4 4.4 10.7\n90 90 119\nZn\n0.66 0.64 0.69\nZn\n0.98 0.34 0.36\nZn\n0.36 0.02 0.03\nTe\n0.65 0.67 0.44\nTe\n0.33 0.98 0.78\nTe\n0.02 0.35 0.11", + "slices": "Zn Zn Zn Te Te Te 0 3 o o o 0 4 o o o 0 4 o - o 0 4 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 5 + o o 2 4 o - - 2 5 o - o 2 5 o o o 2 5 + o o " + }, + { + "local_env": "P2_1/m\nDy (2e) [P][Dy]([P])([P])([P])([P])[P].[P].[P]\nP (2e) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]1([P])[P][P][Dy]1", + "composition": "Dy2P10", + "cif_symmetrized": "data_DyP5\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.95\n_cell_length_b 9.43\n_cell_length_c 5.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural DyP5\n_chemical_formula_sum 'Dy2 P10'\n_cell_volume 244.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.75 0.35 1.0\n P P1 4 0.29 0.03 0.4 1.0\n P P2 4 0.38 0.09 0.04 1.0\n P P3 2 0.28 0.75 0.89 1.0\n", + "cif_p1": "data_DyP5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.36\n_cell_length_c 9.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyP5\n_chemical_formula_sum 'Dy2 P10'\n_cell_volume 244.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy10 1 0.0 0.35 0.25 1.0\n Dy Dy11 1 1.0 0.65 0.75 1.0\n P P0 1 0.28 0.89 0.25 1.0\n P P1 1 0.72 0.11 0.75 1.0\n P P2 1 0.62 0.96 0.41 1.0\n P P3 1 0.38 0.04 0.91 1.0\n P P4 1 0.38 0.04 0.59 1.0\n P P5 1 0.62 0.96 0.09 1.0\n P P6 1 0.71 0.6 0.47 1.0\n P P7 1 0.29 0.4 0.97 1.0\n P P8 1 0.29 0.4 0.53 1.0\n P P9 1 0.71 0.6 0.03 1.0\n", + "zmatrix": "Dy\nDy 1 6.8\nP 1 3.0 2 67\nP 2 3.0 1 67 3 -180\nP 3 2.2 1 109 2 4\nP 4 2.2 2 109 5 -97\nP 4 2.2 6 84 2 -108\nP 3 2.2 5 84 1 -108\nP 5 2.2 2 41 7 -32\nP 6 2.2 4 111 2 15\nP 7 2.2 9 43 1 -45\nP 8 2.2 3 111 1 -15", + "mbid": "mb-log-kvrh-07135", + "atom_sequences": "Dy Dy P P P P P P P P P P", + "atom_sequences_plusplus": "Dy Dy P P P P P P P P P P 4.95 5.36 9.43 90 90 102", + "crystal_text_llm": "5.0 5.4 9.4\n90 90 102\nDy\n0.00 0.35 0.25\nDy\n1.00 0.65 0.75\nP\n0.28 0.89 0.25\nP\n0.72 0.11 0.75\nP\n0.62 0.96 0.41\nP\n0.38 0.04 0.91\nP\n0.38 0.04 0.59\nP\n0.62 0.96 0.09\nP\n0.71 0.60 0.47\nP\n0.29 0.40 0.97\nP\n0.29 0.40 0.53\nP\n0.71 0.60 0.03", + "slices": "Dy Dy P P P P P P P P P P 0 7 - - o 0 4 - - o 0 11 - o o 0 8 - o o 0 2 o - o 0 2 o o o 0 9 o o - 0 10 o o o 1 8 o o o 1 11 o o + 1 3 o o o 1 3 o + o 1 10 + o o 1 9 + o o 1 6 + + o 1 5 + + o 2 7 o o o 2 4 o o o 3 6 o o o 3 5 o o o 4 6 o + o 4 8 o o o 5 9 o o o 5 7 o - + 6 10 o o o 7 11 o o o 8 10 o o o 9 11 o o + " + }, + { + "local_env": "I-42m\nZn (1a) [S][Zn]([S])([S])[S]\nSn (1b) [S][Sn]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sn])([Zn])[Cu]", + "composition": "Cu2S4SnZn", + "cif_symmetrized": "data_ZnCu2SnS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 10.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural ZnCu2SnS4\n_chemical_formula_sum 'Zn2 Cu4 Sn2 S8'\n_cell_volume 325.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n S S3 8 0.24 0.24 0.87 1.0\n", + "cif_p1": "data_ZnCu2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 6.7\n_cell_angle_alpha 114.02\n_cell_angle_beta 114.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2SnS4\n_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'\n_cell_volume 162.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n S S4 1 0.89 0.89 0.27 1.0\n S S5 1 0.38 0.38 0.27 1.0\n S S6 1 0.11 0.62 0.73 1.0\n S S7 1 0.62 0.11 0.73 1.0\n", + "zmatrix": "Zn\nCu 1 3.9\nCu 2 3.9 1 60\nSn 1 3.9 2 60 3 71\nS 4 2.5 2 89 3 89\nS 2 2.3 3 34 1 32\nS 3 2.3 6 108 1 61\nS 2 2.3 6 108 7 32", + "mbid": "mb-log-kvrh-07145", + "atom_sequences": "Zn Cu Cu Sn S S S S", + "atom_sequences_plusplus": "Zn Cu Cu Sn S S S S 5.45 5.45 6.7 114 114 90", + "crystal_text_llm": "5.5 5.5 6.7\n114 114 90\nZn\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nS\n0.89 0.89 0.27\nS\n0.38 0.38 0.27\nS\n0.11 0.62 0.73\nS\n0.62 0.11 0.73", + "slices": "Zn Cu Cu Sn S S S S 0 4 - - o 0 7 - o - 0 6 o - - 0 5 o o o 1 7 o o o 1 5 o o o 1 4 o - o 1 6 + o o 2 6 o o o 2 4 - o o 2 5 o o o 2 7 o + o 3 5 o o o 3 6 o o - 3 7 o o - 3 4 o o o " + }, + { + "local_env": "P-62m\nIn (1b) [Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg].[Mg].[Mg].[Mg]\nIn (2c) [Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg]\nMg (3f) [Mg][In]([Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg])[Mg].[Mg]\nMg (3g) [Mg][In]1[Mg][In]([Mg]1)[Mg][In]1[Mg][In]2[Mg][In]([Mg]1)[Mg]2.[Mg]", + "composition": "In3Mg6", + "cif_symmetrized": "data_Mg2In\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.41\n_cell_length_b 8.41\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Mg2In\n_chemical_formula_sum 'Mg6 In3'\n_cell_volume 210.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.29 0.0 1.0\n Mg Mg1 3 0.0 0.63 0.5 1.0\n In In2 2 0.33 0.67 0.0 1.0\n In In3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.41\n_cell_length_b 8.41\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2In\n_chemical_formula_sum 'Mg6 In3'\n_cell_volume 210.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg3 1 0.29 0.0 0.0 1.0\n Mg Mg4 1 0.71 0.71 0.0 1.0\n Mg Mg5 1 0.0 0.29 0.0 1.0\n Mg Mg6 1 0.63 0.0 0.5 1.0\n Mg Mg7 1 0.37 0.37 0.5 1.0\n Mg Mg8 1 0.0 0.63 0.5 1.0\n In In0 1 0.0 0.0 0.5 1.0\n In In1 1 0.33 0.67 0.0 1.0\n In In2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 1 4.2 2 66\nMg 1 3.3 2 85 3 -149\nMg 2 3.3 1 39 3 56\nMg 3 3.3 5 88 2 -85\nIn 3 3.0 1 45 5 -83\nIn 3 3.0 2 30 5 124\nIn 2 3.0 1 30 4 31", + "mbid": "mb-log-kvrh-07146", + "atom_sequences": "Mg Mg Mg Mg Mg Mg In In In", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg In In In 8.41 8.41 3.43 90 90 120", + "crystal_text_llm": "8.4 8.4 3.4\n90 90 120\nMg\n0.29 0.00 0.00\nMg\n0.71 0.71 0.00\nMg\n0.00 0.29 0.00\nMg\n0.63 0.00 0.50\nMg\n0.37 0.37 0.50\nMg\n0.00 0.63 0.50\nIn\n0.00 0.00 0.50\nIn\n0.33 0.67 0.00\nIn\n0.67 0.33 0.00", + "slices": "Mg Mg Mg Mg Mg Mg In In In 0 5 o - - 0 5 o - o 0 6 o o - 0 6 o o o 0 4 o o - 0 4 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 8 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 3 o + - 1 3 o + o 1 5 + o - 1 5 + o o 1 8 o o o 1 6 + + - 1 6 + + o 1 1 o o + 2 3 - o - 2 3 - o o 2 5 o o - 2 5 o o o 2 8 - o o 2 6 o o - 2 6 o o o 2 4 o o - 2 4 o o o 2 2 o o + 2 7 o o o 3 7 o - o 3 7 o - + 3 8 o o o 3 8 o o + 3 3 o o + 3 6 + o o 4 6 o o o 4 7 o o o 4 7 o o + 4 8 o o o 4 8 o o + 4 4 o o + 5 8 - o o 5 8 - o + 5 6 o + o 5 7 o o o 5 7 o o + 5 5 o o + 6 6 o o + 7 7 o o + 8 8 o o + " + }, + { + "local_env": "P2_13\nS (4a) [Co]S([As])([Co])[Co]\nAs (4a) [S][As]([Co])[Co].[Co]\nCo (4a) [S][Co]([As])([As])([As])([S])[S]", + "composition": "As4Co4S4", + "cif_symmetrized": "data_CoAsS\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural CoAsS\n_chemical_formula_sum 'Co4 As4 S4'\n_cell_volume 174.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.01 0.01 0.01 1.0\n As As1 4 0.12 0.62 0.88 1.0\n S S2 4 0.12 0.88 0.38 1.0\n", + "cif_p1": "data_CoAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAsS\n_chemical_formula_sum 'Co4 As4 S4'\n_cell_volume 174.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.51 0.49 0.99 1.0\n Co Co5 1 0.49 0.99 0.51 1.0\n Co Co6 1 0.01 0.01 0.01 1.0\n Co Co7 1 0.99 0.51 0.49 1.0\n As As8 1 0.62 0.88 0.12 1.0\n As As9 1 0.12 0.62 0.88 1.0\n As As10 1 0.38 0.38 0.38 1.0\n As As11 1 0.88 0.12 0.62 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.88 0.38 0.12 1.0\n S S2 1 0.12 0.88 0.38 1.0\n S S3 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "Co\nCo 1 3.9\nCo 2 6.7 1 73\nCo 1 3.9 2 60 3 80\nAs 2 2.4 4 65 1 -146\nAs 1 2.4 2 65 5 -112\nAs 6 3.4 5 40 2 -163\nAs 4 2.4 7 67 1 74\nS 1 2.3 8 60 7 73\nS 4 2.3 5 60 7 73\nS 2 2.3 6 60 5 61\nS 2 2.3 4 32 1 -21", + "mbid": "mb-log-kvrh-07167", + "atom_sequences": "Co Co Co Co As As As As S S S S", + "atom_sequences_plusplus": "Co Co Co Co As As As As S S S S 5.58 5.58 5.58 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nCo\n0.51 0.49 0.99\nCo\n0.49 0.99 0.51\nCo\n0.01 0.01 0.01\nCo\n0.99 0.51 0.49\nAs\n0.62 0.88 0.12\nAs\n0.12 0.62 0.88\nAs\n0.38 0.38 0.38\nAs\n0.88 0.12 0.62\nS\n0.38 0.12 0.88\nS\n0.88 0.38 0.12\nS\n0.12 0.88 0.38\nS\n0.62 0.62 0.62", + "slices": "Co Co Co Co As As As As S S S S 0 8 o o o 0 6 o o + 0 5 o o o 0 9 o o + 0 11 o o o 0 4 o o + 1 10 o o o 1 6 o + o 1 8 o + o 1 4 o o o 1 11 o o o 1 7 o + o 2 4 - - o 2 7 - o - 2 9 - o o 2 5 o - - 2 10 o - o 2 8 o o - 3 9 o o o 3 7 o o o 3 11 o o o 3 6 + o o 3 10 + o o 3 5 + o o 4 8 o + - 5 9 - o + 6 11 o o o 7 10 + - o " + }, + { + "local_env": "P4/nmm\nIn (2b) [Bi]1[In][Bi]2[In][Bi]3[In]2[Bi]([In]1)[In]3.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [Bi]1[In][Bi][In][Bi][In][Bi][In]1.[In][Bi]([In])[In].[In]", + "composition": "Bi2In2", + "cif_symmetrized": "data_InBi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural InBi\n_chemical_formula_sum 'In2 Bi2'\n_cell_volume 123.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.0 0.5 1.0\n Bi Bi1 2 0.0 0.5 0.9 1.0\n", + "cif_p1": "data_InBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBi\n_chemical_formula_sum 'In2 Bi2'\n_cell_volume 123.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.5 0.75 0.25 1.0\n In In1 1 0.5 0.25 0.75 1.0\n Bi Bi2 1 0.9 0.75 0.75 1.0\n Bi Bi3 1 0.1 0.25 0.25 1.0\n", + "zmatrix": "In\nIn 1 3.5\nBi 2 3.2 1 56\nBi 1 3.2 2 56 3 180", + "mbid": "mb-log-kvrh-07168", + "atom_sequences": "In In Bi Bi", + "atom_sequences_plusplus": "In In Bi Bi 4.98 4.99 4.99 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nIn\n0.50 0.75 0.25\nIn\n0.50 0.25 0.75\nBi\n0.90 0.75 0.75\nBi\n0.10 0.25 0.25", + "slices": "In In Bi Bi 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 + o o 2 3 + o + 2 3 + + o 2 3 + + + " + }, + { + "local_env": "C2\nO (1a) [Si]O[Si]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nSi (2c) [O][Si]([O])([O])[O]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr].[Ca]", + "composition": "CaO7Si2Zr", + "cif_symmetrized": "data_CaZrSi2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.91\n_cell_length_b 8.8\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural CaZrSi2O7\n_chemical_formula_sum 'Ca2 Zr2 Si4 O14'\n_cell_volume 282.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.7 0.5 1.0\n Zr Zr1 2 0.0 0.32 0.5 1.0\n Si Si2 4 0.21 0.99 0.92 1.0\n O O3 4 0.12 0.5 0.78 1.0\n O O4 4 0.19 0.15 0.74 1.0\n O O5 4 0.24 0.35 0.29 1.0\n O O6 2 0.0 0.94 0.0 1.0\n", + "cif_p1": "data_CaZrSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 103.68\n_cell_angle_beta 97.22\n_cell_angle_gamma 97.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrSi2O7\n_chemical_formula_sum 'Ca1 Zr1 Si2 O7'\n_cell_volume 141.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca9 1 0.5 0.3 0.7 1.0\n Zr Zr10 1 0.5 0.68 0.32 1.0\n Si Si7 1 0.92 0.22 0.21 1.0\n Si Si8 1 0.08 0.79 0.78 1.0\n O O0 1 0.71 0.41 0.12 1.0\n O O1 1 0.29 0.88 0.59 1.0\n O O2 1 0.74 0.04 0.34 1.0\n O O3 1 0.26 0.66 0.96 1.0\n O O4 1 0.0 0.06 0.94 1.0\n O O5 1 0.78 0.62 0.62 1.0\n O O6 1 0.22 0.38 0.38 1.0\n", + "zmatrix": "Ca\nZr 1 3.4\nSi 2 3.4 1 63\nSi 2 3.4 1 63 3 -180\nO 3 1.6 2 27 1 147\nO 4 1.6 2 27 1 147\nO 3 1.6 1 43 5 -131\nO 4 1.6 1 43 6 -131\nO 1 3.2 8 71 4 -111\nO 2 2.2 1 42 5 -86\nO 2 2.2 1 42 6 -86", + "mbid": "mb-log-kvrh-07172", + "atom_sequences": "Ca Zr Si Si O O O O O O O", + "atom_sequences_plusplus": "Ca Zr Si Si O O O O O O O 4.75 5.59 5.59 103 97 97", + "crystal_text_llm": "4.7 5.6 5.6\n103 97 97\nCa\n0.50 0.30 0.70\nZr\n0.50 0.68 0.32\nSi\n0.92 0.22 0.21\nSi\n0.08 0.79 0.78\nO\n0.71 0.41 0.12\nO\n0.29 0.88 0.59\nO\n0.74 0.04 0.34\nO\n0.26 0.66 0.96\nO\n0.00 0.06 0.94\nO\n0.78 0.62 0.62\nO\n0.22 0.38 0.38", + "slices": "Ca Zr Si Si O O O O O O O 0 5 o - o 0 10 o o o 0 7 o o o 0 6 o o o 0 9 o o o 0 4 o o + 1 7 o o - 1 10 o o o 1 5 o o o 1 4 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 8 + o - 2 10 + o o 3 9 - o o 3 8 o + o 3 7 o o o 3 5 o o o " + }, + { + "local_env": "Pnnm\nPt (2a) [Ge][Pt]12([Ge])([Ge][Pt][Ge]1)[Ge][Pt][Ge]2\nGe (4g) [Ge][Pt]1[Pt]([Ge]1([Ge])[Pt])[Ge]", + "composition": "Ge4Pt2", + "cif_symmetrized": "data_Ge2Pt\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.84\n_cell_length_b 6.28\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Ge2Pt\n_chemical_formula_sum 'Ge4 Pt2'\n_cell_volume 109.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.17 0.63 0.0 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ge2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.84\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Pt\n_chemical_formula_sum 'Ge4 Pt2'\n_cell_volume 109.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.83 0.37 1.0\n Ge Ge1 1 0.0 0.17 0.63 1.0\n Ge Ge2 1 0.5 0.33 0.13 1.0\n Ge Ge3 1 0.5 0.67 0.87 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n Pt Pt5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ge\nGe 1 4.2\nGe 2 3.6 1 55\nGe 1 3.6 2 55 3 -119\nPt 3 2.6 2 80 1 -127\nPt 4 2.5 3 0 1 145", + "mbid": "mb-log-kvrh-07179", + "atom_sequences": "Ge Ge Ge Ge Pt Pt", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pt Pt 2.98 5.84 6.28 90 90 90", + "crystal_text_llm": "3.0 5.8 6.3\n90 90 90\nGe\n0.00 0.83 0.37\nGe\n0.00 0.17 0.63\nGe\n0.50 0.33 0.13\nGe\n0.50 0.67 0.87\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50", + "slices": "Ge Ge Ge Ge Pt Pt 0 5 - o o 0 5 o o o 0 0 + o o 0 4 o + o 0 1 o + o 1 5 - o o 1 5 o o o 1 1 + o o 1 4 o o + 2 4 o o o 2 4 + o o 2 2 + o o 2 3 o o - 2 5 o o o 3 4 o + + 3 4 + + + 3 3 + o o 3 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "P-42m\nW (1a) [Cu]1[S@@]2[Cu][S@@]3[W]4562[S@]1[Cu]4[S@]5[Cu]36\nCu (2e) S1[W]2[Cu]341(S2)S[W]4S3\nS (4n) [Cu]1[W]2[S]1[Cu]2", + "composition": "Cu2S4W", + "cif_symmetrized": "data_Cu2WS4\n_symmetry_space_group_name_H-M P-42m\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 111\n_chemical_formula_structural Cu2WS4\n_chemical_formula_sum 'Cu2 W1 S4'\n_cell_volume 169.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.5 0.0 1.0\n W W1 1 0.0 0.0 0.0 1.0\n S S2 4 0.24 0.24 0.77 1.0\n", + "cif_p1": "data_Cu2WS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2WS4\n_chemical_formula_sum 'Cu2 W1 S4'\n_cell_volume 169.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.0 1.0\n Cu Cu5 1 0.0 0.0 0.5 1.0\n W W6 1 0.0 0.0 0.0 1.0\n S S0 1 0.23 0.76 0.76 1.0\n S S1 1 0.77 0.76 0.24 1.0\n S S2 1 0.77 0.24 0.76 1.0\n S S3 1 0.23 0.24 0.24 1.0\n", + "zmatrix": "Cu\nCu 1 3.9\nW 1 2.7 2 45\nS 1 4.6 2 65 3 -162\nS 4 4.2 1 66 3 98\nS 5 4.1 4 61 2 -61\nS 3 2.2 1 55 2 -45", + "mbid": "mb-log-kvrh-07180", + "atom_sequences": "Cu Cu W S S S S", + "atom_sequences_plusplus": "Cu Cu W S S S S 5.7 5.46 5.46 90 90 90", + "crystal_text_llm": "5.7 5.5 5.5\n90 90 90\nCu\n0.00 0.50 0.00\nCu\n0.00 0.00 0.50\nW\n0.00 0.00 0.00\nS\n0.23 0.76 0.76\nS\n0.77 0.76 0.24\nS\n0.77 0.24 0.76\nS\n0.23 0.24 0.24", + "slices": "Cu Cu W S S S S 0 5 - o - 0 4 - o o 0 6 o o o 0 2 o o o 0 2 o + o 0 3 o o - 1 4 - - o 1 5 - o o 1 3 o - o 1 6 o o o 1 2 o o o 1 2 o o + 2 4 - - o 2 5 - o - 2 3 o - - 2 6 o o o " + }, + { + "local_env": "I-42m\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nGe (1b) [Te][Ge]([Te])([Te])[Te]\nCu (2d) [Te][Cu]([Te])([Te])[Te]\nTe (4i) [Cu][Te][Cu].[Zn].[Ge]", + "composition": "Cu2GeTe4Zn", + "cif_symmetrized": "data_ZnCu2GeTe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 12.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural ZnCu2GeTe4\n_chemical_formula_sum 'Zn2 Cu4 Ge2 Te8'\n_cell_volume 448.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Ge Ge2 2 0.0 0.0 0.5 1.0\n Te Te3 8 0.25 0.75 0.63 1.0\n", + "cif_p1": "data_ZnCu2GeTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.41\n_cell_angle_alpha 114.26\n_cell_angle_beta 114.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2GeTe4\n_chemical_formula_sum 'Zn1 Cu2 Ge1 Te4'\n_cell_volume 224.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.5 0.5 0.0 1.0\n Te Te4 1 0.38 0.38 0.27 1.0\n Te Te5 1 0.12 0.62 0.73 1.0\n Te Te6 1 0.62 0.12 0.73 1.0\n Te Te7 1 0.88 0.88 0.27 1.0\n", + "zmatrix": "Zn\nCu 1 4.3\nCu 1 4.3 2 60\nGe 2 4.3 3 60 1 -71\nTe 2 2.6 3 33 4 35\nTe 2 2.6 5 107 1 61\nTe 3 2.6 5 107 6 30\nTe 4 2.7 5 106 2 63", + "mbid": "mb-log-kvrh-07187", + "atom_sequences": "Zn Cu Cu Ge Te Te Te Te", + "atom_sequences_plusplus": "Zn Cu Cu Ge Te Te Te Te 6.09 6.09 7.41 114 114 90", + "crystal_text_llm": "6.1 6.1 7.4\n114 114 89\nZn\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nGe\n0.50 0.50 0.00\nTe\n0.38 0.38 0.27\nTe\n0.12 0.62 0.73\nTe\n0.62 0.12 0.73\nTe\n0.88 0.88 0.27", + "slices": "Zn Cu Cu Ge Te Te Te Te 0 7 - - o 0 6 - o - 0 5 o - - 0 4 o o o 1 5 o o o 1 7 - o o 1 4 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 7 o - o 2 5 + o o 3 4 o o o 3 5 o o - 3 6 o o - 3 7 o o o " + }, + { + "local_env": "P6_3mc\nSi (2b) [C][Si]([C])([C])[C]\nC (2b) [Si]C([Si])([Si])[Si]", + "composition": "C2Si2", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.33 0.67 0.5 1.0\n C C1 2 0.33 0.67 0.88 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.33 0.67 0.5 1.0\n Si Si3 1 0.67 0.33 1.0 1.0\n C C0 1 0.33 0.67 0.88 1.0\n C C1 1 0.67 0.33 0.38 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nC 2 1.9 1 35\nC 1 1.9 3 109 2 0", + "mbid": "mb-log-kvrh-07191", + "atom_sequences": "Si Si C C", + "atom_sequences_plusplus": "Si Si C C 3.09 3.09 5.07 90 90 120", + "crystal_text_llm": "3.1 3.1 5.1\n90 90 119\nSi\n0.33 0.67 0.50\nSi\n0.67 0.33 1.00\nC\n0.33 0.67 0.88\nC\n0.67 0.33 0.38", + "slices": "Si Si C C 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o + " + }, + { + "local_env": "Immm\nCr (1a) B1=B[B@]23[Cr]4567[B@]1(B4[B]2)[B@@]15B=B[B@]36B7[B]1\nB (4l) [B]1[Cr]2B3[B]41B2[Cr]1B4[Cr]31", + "composition": "B4Cr", + "cif_symmetrized": "data_CrB4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.85\n_cell_length_b 4.75\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CrB4\n_chemical_formula_sum 'Cr2 B8'\n_cell_volume 74.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n B B1 8 0.0 0.2 0.34 1.0\n", + "cif_p1": "data_CrB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 75.04\n_cell_angle_beta 68.54\n_cell_angle_gamma 68.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrB4\n_chemical_formula_sum 'Cr1 B4'\n_cell_volume 37.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.66 0.54 0.15 1.0\n B B1 1 0.66 0.15 0.54 1.0\n B B2 1 0.34 0.85 0.46 1.0\n B B3 1 0.34 0.46 0.85 1.0\n", + "zmatrix": "Cr\nB 1 3.5\nB 2 1.9 1 75\nB 2 1.7 3 90 1 123\nB 3 1.7 4 47 2 -180", + "mbid": "mb-log-kvrh-07195", + "atom_sequences": "Cr B B B B", + "atom_sequences_plusplus": "Cr B B B B 2.85 3.9 3.9 75 68 68", + "crystal_text_llm": "2.9 3.9 3.9\n75 68 68\nCr\n0.00 0.00 0.00\nB\n0.66 0.54 0.15\nB\n0.66 0.15 0.54\nB\n0.34 0.85 0.46\nB\n0.34 0.46 0.85", + "slices": "Cr B B B B 0 1 - - o 0 1 - o o 0 1 o - o 0 3 - - o 0 3 o - - 0 3 o - o 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - o - 0 2 - o o 0 2 o o - 1 4 o o - 1 4 + o - 1 2 o o o 1 3 o o o 2 3 o - o 2 3 + - o 2 4 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nAs (4c) [As]12[Rh]345[Rh@@]67[Rh]891[V@@]13[V@]34[Rh]42([V@]563)[V@]81[V@@]794\nV (4c) [Rh]1[As]2[Rh]3[As]4[Rh]563[V@@]32[As]1[Rh]5[As]6[Rh][As]3[Rh]4\nRh (4c) [V]12[V]3[V]4[Rh]567[V]2[Rh]289[V]%10[V]1[As]2[Rh]68([As]35)([As]4%10)[As]79", + "composition": "As4Rh4V4", + "cif_symmetrized": "data_VAsRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.16\n_cell_length_b 3.91\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural VAsRh\n_chemical_formula_sum 'V4 As4 Rh4'\n_cell_volume 175.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.03 0.25 0.18 1.0\n As As1 4 0.24 0.25 0.88 1.0\n Rh Rh2 4 0.15 0.25 0.56 1.0\n", + "cif_p1": "data_VAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 6.16\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsRh\n_chemical_formula_sum 'V4 As4 Rh4'\n_cell_volume 175.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.97 0.18 1.0\n V V1 1 0.75 0.47 0.32 1.0\n V V2 1 0.25 0.03 0.82 1.0\n V V3 1 0.25 0.53 0.68 1.0\n As As4 1 0.75 0.26 0.62 1.0\n As As5 1 0.75 0.76 0.88 1.0\n As As6 1 0.25 0.74 0.38 1.0\n As As7 1 0.25 0.24 0.12 1.0\n Rh Rh8 1 0.75 0.85 0.56 1.0\n Rh Rh9 1 0.75 0.35 0.94 1.0\n Rh Rh10 1 0.25 0.15 0.44 1.0\n Rh Rh11 1 0.25 0.65 0.06 1.0\n", + "zmatrix": "V\nV 1 3.3\nV 2 4.9 1 139\nV 3 3.3 2 41 1 0\nAs 2 2.5 4 52 3 -30\nAs 4 2.8 5 84 2 -100\nAs 4 2.5 2 52 1 30\nAs 2 2.8 7 84 5 100\nRh 6 2.4 7 32 1 0\nRh 5 2.4 6 44 3 -44\nRh 8 2.4 5 32 3 0\nRh 7 2.4 8 44 1 44", + "mbid": "mb-log-kvrh-07205", + "atom_sequences": "V V V V As As As As Rh Rh Rh Rh", + "atom_sequences_plusplus": "V V V V As As As As Rh Rh Rh Rh 3.91 6.16 7.3 90 90 90", + "crystal_text_llm": "3.9 6.2 7.3\n90 90 90\nV\n0.75 0.97 0.18\nV\n0.75 0.47 0.32\nV\n0.25 0.03 0.82\nV\n0.25 0.53 0.68\nAs\n0.75 0.26 0.62\nAs\n0.75 0.76 0.88\nAs\n0.25 0.74 0.38\nAs\n0.25 0.24 0.12\nRh\n0.75 0.85 0.56\nRh\n0.75 0.35 0.94\nRh\n0.25 0.15 0.44\nRh\n0.25 0.65 0.06", + "slices": "V V V V As As As As Rh Rh Rh Rh 0 11 o o o 0 11 + o o 0 6 o o o 0 6 + o o 0 7 o + o 0 7 + + o 0 2 o + - 0 2 + + - 0 10 o + o 0 10 + + o 0 5 o o - 0 8 o o o 0 1 o o o 0 1 o + o 0 9 o + - 1 7 o o o 1 7 + o o 1 10 o o o 1 10 + o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 + o o 1 9 o o - 1 4 o o o 1 8 o o o 2 8 - - o 2 8 o - o 2 5 - - o 2 5 o - o 2 4 - o o 2 4 o o o 2 9 - o o 2 9 o o o 2 3 o - o 2 3 o o o 2 11 o - + 2 10 o o o 2 7 o o + 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 8 - o o 3 8 o o o 3 5 - o o 3 5 o o o 3 10 o o o 3 6 o o o 3 11 o o + 4 10 o o o 4 10 + o o 4 8 o - o 4 9 o o o 5 11 o o + 5 11 + o + 5 9 o o o 5 8 o o o 6 8 - o o 6 8 o o o 6 11 o o o 6 10 o + o 7 9 - o - 7 9 o o - 7 10 o o o 7 11 o o o 8 10 o + o 8 10 + + o 9 11 o o + 9 11 + o + " + }, + { + "local_env": "P4/mmm\nAl (1a) F[Al](F)(F)(F)(F)F\nF (1b) F[Al](F)(F)(F)F.F[Al](F)(F)F\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4j) F[Al]", + "composition": "AlF5K2", + "cif_symmetrized": "data_K2AlF5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 6.04\n_cell_length_b 6.04\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural K2AlF5\n_chemical_formula_sum 'K2 Al1 F5'\n_cell_volume 136.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n F F2 4 0.21 0.21 0.0 1.0\n F F3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_K2AlF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.04\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AlF5\n_chemical_formula_sum 'K2 Al1 F5'\n_cell_volume 136.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.5 0.5 0.0 1.0\n K K7 1 0.5 0.0 0.5 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.79 0.79 1.0\n F F1 1 0.0 0.21 0.79 1.0\n F F2 1 0.0 0.79 0.21 1.0\n F F3 1 0.5 0.0 0.0 1.0\n F F4 1 0.0 0.21 0.21 1.0\n", + "zmatrix": "K\nK 1 4.3\nAl 1 3.6 2 53\nF 1 5.4 2 67 3 116\nF 2 2.9 4 35 3 -100\nF 1 2.9 4 35 5 129\nF 3 1.9 1 58 2 -62\nF 3 1.8 7 90 1 -45", + "mbid": "mb-log-kvrh-07210", + "atom_sequences": "K K Al F F F F F", + "atom_sequences_plusplus": "K K Al F F F F F 3.75 6.04 6.04 90 90 90", + "crystal_text_llm": "3.8 6.0 6.0\n90 90 90\nK\n0.50 0.50 0.00\nK\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nF\n0.00 0.79 0.79\nF\n0.00 0.21 0.79\nF\n0.00 0.79 0.21\nF\n0.50 0.00 0.00\nF\n0.00 0.21 0.21", + "slices": "K K Al F F F F F 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 3 o o - 0 3 + o - 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 1 5 o - o 1 5 + - o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o o + 2 6 - o o 2 6 o o o 2 3 o - - 2 5 o - o 2 4 o o - 2 7 o o o " + }, + { + "local_env": "I4/mmm\nCr (1a) Cl[Cr](Br)(Br)(Cl)(Cl)Cl\nCl (2c) Cl[Cr].[Rb][Rb].[Rb][Rb].[Cr]\nRb (2e) Cl[Rb].[Cl].[Cl].[Cl].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Cr]Br.[Rb].[Rb].[Rb].[Rb].[Rb]", + "composition": "Br2Cl2CrRb2", + "cif_symmetrized": "data_Rb2Cr(BrCl)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 17.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2Cr(BrCl)2\n_chemical_formula_sum 'Rb4 Cr2 Br4 Cl4'\n_cell_volume 443.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.36 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.0 0.15 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2Cr(BrCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 9.3\n_cell_angle_alpha 105.86\n_cell_angle_beta 105.86\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Cr(BrCl)2\n_chemical_formula_sum 'Rb2 Cr1 Br2 Cl2'\n_cell_volume 221.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.64 0.64 0.27 1.0\n Rb Rb1 1 0.36 0.36 0.73 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.85 0.85 0.69 1.0\n Br Br4 1 0.15 0.15 0.31 1.0\n Cl Cl5 1 0.5 0.0 0.0 1.0\n Cl Cl6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 5.3\nCr 1 4.3 2 80\nBr 2 3.6 1 43 3 180\nBr 3 2.6 1 57 2 0\nCl 3 2.5 1 54 5 -119\nCl 3 2.5 1 54 6 -123", + "mbid": "mb-log-kvrh-07213", + "atom_sequences": "Rb Rb Cr Br Br Cl Cl", + "atom_sequences_plusplus": "Rb Rb Cr Br Br Cl Cl 5.08 5.08 9.3 105 105 89", + "crystal_text_llm": "5.1 5.1 9.3\n105 105 89\nRb\n0.64 0.64 0.27\nRb\n0.36 0.36 0.73\nCr\n0.00 0.00 0.00\nBr\n0.85 0.85 0.69\nBr\n0.15 0.15 0.31\nCl\n0.50 0.00 0.00\nCl\n0.00 0.50 0.00", + "slices": "Rb Rb Cr Br Br Cl Cl 0 6 o o o 0 6 + o o 0 5 o o o 0 5 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 6 o o + 1 6 + o + 1 5 o o + 1 5 o + + 2 3 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 4 o o o " + }, + { + "local_env": "P-43m\nAs (1a) [S][As]([S])[S].[S]\nCu (3c) [S][Cu]([S])([S])[S]\nS (4e) [Cu]S([As])([Cu])[Cu]", + "composition": "AsCu3S4", + "cif_symmetrized": "data_Cu3AsS4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Cu3AsS4\n_chemical_formula_sum 'Cu3 As1 S4'\n_cell_volume 149.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n S S2 4 0.26 0.26 0.26 1.0\n", + "cif_p1": "data_Cu3AsS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3AsS4\n_chemical_formula_sum 'Cu3 As1 S4'\n_cell_volume 149.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.5 1.0\n Cu Cu5 1 0.5 0.5 0.0 1.0\n Cu Cu6 1 0.5 0.0 0.5 1.0\n As As7 1 0.0 0.0 0.0 1.0\n S S0 1 0.26 0.74 0.74 1.0\n S S1 1 0.74 0.74 0.26 1.0\n S S2 1 0.74 0.26 0.74 1.0\n S S3 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 1 3.8 2 60\nAs 1 3.8 2 60 3 -71\nS 1 2.3 2 89 3 89\nS 2 2.3 5 57 1 180\nS 3 2.3 6 57 5 -73\nS 1 2.3 2 35 3 -34", + "mbid": "mb-log-kvrh-07222", + "atom_sequences": "Cu Cu Cu As S S S S", + "atom_sequences_plusplus": "Cu Cu Cu As S S S S 5.31 5.31 5.31 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCu\n0.00 0.50 0.50\nCu\n0.50 0.50 0.00\nCu\n0.50 0.00 0.50\nAs\n0.00 0.00 0.00\nS\n0.26 0.74 0.74\nS\n0.74 0.74 0.26\nS\n0.74 0.26 0.74\nS\n0.26 0.26 0.26", + "slices": "Cu Cu Cu As S S S S 0 6 - o o 0 5 - o o 0 7 o o o 0 4 o o o 1 7 o o o 1 4 o o - 1 6 o o - 1 5 o o o 2 4 o - o 2 7 o o o 2 5 o - o 2 6 o o o 3 5 - - o 3 6 - o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "P6_3/mcm\nMg (4d) [Mg]([Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1)[Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1\nMg (6g) [Mg][Hg@]12[Mg][Hg][Mg][Hg@@]([Mg]2)([Mg][Hg][Mg]1)[Mg].[Hg]\nHg (6g) [Mg][Hg]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg].[Mg].[Mg]", + "composition": "Hg6Mg10", + "cif_symmetrized": "data_Mg5Hg3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Mg5Hg3\n_chemical_formula_sum 'Mg10 Hg6'\n_cell_volume 355.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.25 0.25 1.0\n Mg Mg1 4 0.33 0.67 0.0 1.0\n Hg Hg2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Mg5Hg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Hg3\n_chemical_formula_sum 'Mg10 Hg6'\n_cell_volume 355.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.0 0.75 1.0\n Mg Mg1 1 0.75 0.75 0.25 1.0\n Mg Mg2 1 0.0 0.25 0.25 1.0\n Mg Mg3 1 0.0 0.75 0.75 1.0\n Mg Mg4 1 0.25 0.25 0.75 1.0\n Mg Mg5 1 0.25 0.0 0.25 1.0\n Mg Mg6 1 0.33 0.67 0.0 1.0\n Mg Mg7 1 0.67 0.33 0.5 1.0\n Mg Mg8 1 0.67 0.33 0.0 1.0\n Mg Mg9 1 0.33 0.67 0.5 1.0\n Hg Hg10 1 0.39 0.0 0.75 1.0\n Hg Hg11 1 0.39 0.39 0.25 1.0\n Hg Hg12 1 0.0 0.61 0.25 1.0\n Hg Hg13 1 0.0 0.39 0.75 1.0\n Hg Hg14 1 0.61 0.61 0.75 1.0\n Hg Hg15 1 0.61 0.0 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 6.9\nMg 2 5.5 1 80\nMg 3 5.1 2 81 1 119\nMg 3 3.6 2 64 1 39\nMg 5 3.6 3 61 1 -12\nMg 2 3.5 3 38 5 -158\nMg 5 3.5 6 59 1 43\nMg 8 2.9 6 65 2 -54\nMg 7 2.9 5 36 2 -81\nHg 5 2.9 8 55 1 -17\nHg 3 2.9 6 50 7 -25\nHg 7 3.0 10 61 3 62\nHg 5 2.9 10 55 4 17\nHg 10 3.0 8 36 5 88\nHg 8 3.0 9 61 6 62", + "mbid": "mb-log-kvrh-07226", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 8.38 8.38 5.86 90 90 120", + "crystal_text_llm": "8.4 8.4 5.9\n90 90 119\nMg\n0.75 0.00 0.75\nMg\n0.75 0.75 0.25\nMg\n0.00 0.25 0.25\nMg\n0.00 0.75 0.75\nMg\n0.25 0.25 0.75\nMg\n0.25 0.00 0.25\nMg\n0.33 0.67 0.00\nMg\n0.67 0.33 0.50\nMg\n0.67 0.33 0.00\nMg\n0.33 0.67 0.50\nHg\n0.39 0.00 0.75\nHg\n0.39 0.39 0.25\nHg\n0.00 0.61 0.25\nHg\n0.00 0.39 0.75\nHg\n0.61 0.61 0.75\nHg\n0.61 0.00 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 0 9 o - o 0 6 o - + 0 15 o o o 0 15 o o + 0 7 o o o 0 8 o o + 0 10 o o o 0 1 o - o 0 1 o - + 0 3 + - o 0 14 o - o 0 2 + o o 0 2 + o + 0 13 + o o 0 4 + o o 1 6 o o o 1 14 o o - 1 14 o o o 1 11 o o o 1 9 o o o 1 15 o + o 1 8 o o o 1 12 + o o 1 7 o o o 1 3 + o - 1 3 + o o 1 5 + + o 1 2 + + o 2 15 - o o 2 13 o o - 2 13 o o o 2 8 - o o 2 12 o o o 2 7 - o o 2 5 o o o 2 6 o o o 2 4 o o - 2 4 o o o 2 11 o o o 2 9 o o o 3 7 - o o 3 8 - o + 3 14 - o o 3 12 o o o 3 12 o o + 3 9 o o o 3 6 o o + 3 13 o o o 3 5 o + o 3 5 o + + 3 10 o + o 3 4 o + o 4 9 o o o 4 6 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 7 o o o 4 8 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 6 o - o 5 9 o - o 5 8 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 7 o o o 6 13 o o - 6 12 o o o 6 10 o + - 6 14 o o - 6 11 o o o 6 9 o o - 6 9 o o o 6 15 o + o 7 10 o o o 7 11 o o o 7 14 o o o 7 15 o o o 7 12 + o o 7 8 o o o 7 8 o o + 7 13 + o o 8 10 o o - 8 14 o o - 8 11 o o o 8 15 o o o 8 13 + o - 8 12 + o o 9 12 o o o 9 13 o o o 9 10 o + o 9 11 o o o 9 14 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "P4/mmm\nGd (1a) [In][Gd]12[In][Gd]34([In]1)([In]2)[In][Gd]([In]3)([In]4)[In]\nIn (1d) [In]12[Gd@@]34[Gd@@]51[Gd]1[Gd]623[In]2[Gd]375[Gd]4[Gd]462[Gd@]13[In]74", + "composition": "GdIn", + "cif_symmetrized": "data_GdIn\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GdIn\n_chemical_formula_sum 'Gd1 In1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_GdIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdIn\n_chemical_formula_sum 'Gd1 In1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Gd\nIn 1 3.3", + "mbid": "mb-log-kvrh-07234", + "atom_sequences": "Gd In", + "atom_sequences_plusplus": "Gd In 3.61 3.89 3.89 90 90 90", + "crystal_text_llm": "3.6 3.9 3.9\n90 90 90\nGd\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50", + "slices": "Gd In 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R-3\nPd (1a) [Zr]12[Pd@]34[Zr@@]56[Zr@@]72[Pd]2845[Zr@@]41[Zr@@]32[Zr]6[Pd@@]784\nPd (1b) [Pd]12[Zr@]34[Pd]5[Zr]672[Pd]2[Zr]891[Pd@@]14[Pd]4%1069[Pd@]67[Zr]754[Pd]3[Zr]31%10[Pd]8[Zr@]26[Pd]73\nPd (6f) [Pd]12[Zr]345[Pd@]67[Zr@]83[Zr]391[Pd]1%10%114[Zr]4%122[Zr]256[Pd]5%10%12[Zr]694[Pd]831[Zr]7%11256\nZr (6f) [Pd][Pd][Zr]1234[Pd][Pd@@]54[Pd]3[Pd]3[Pd]1[Zr@@]13[Pd]2[Pd]51", + "composition": "Pd8Zr6", + "cif_symmetrized": "data_Zr3Pd4\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 12.66\n_cell_length_b 12.66\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Zr3Pd4\n_chemical_formula_sum 'Zr18 Pd24'\n_cell_volume 777.66\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 18 0.04 0.22 0.22 1.0\n Pd Pd1 18 0.05 0.27 0.71 1.0\n Pd Pd2 3 0.0 0.0 0.0 1.0\n Pd Pd3 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zr3Pd4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 7.55\n_cell_length_c 7.55\n_cell_angle_alpha 114.09\n_cell_angle_beta 104.32\n_cell_angle_gamma 104.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pd4\n_chemical_formula_sum 'Zr6 Pd8'\n_cell_volume 259.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.73 0.74 0.13 1.0\n Zr Zr1 1 0.6 0.87 0.61 1.0\n Zr Zr2 1 1.0 0.39 0.26 1.0\n Zr Zr3 1 0.27 0.26 0.87 1.0\n Zr Zr4 1 0.4 0.13 0.39 1.0\n Zr Zr5 1 0.0 0.61 0.74 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.24 0.68 0.16 1.0\n Pd Pd9 1 0.08 0.84 0.52 1.0\n Pd Pd10 1 0.56 0.48 0.32 1.0\n Pd Pd11 1 0.76 0.32 0.84 1.0\n Pd Pd12 1 0.92 0.16 0.48 1.0\n Pd Pd13 1 0.44 0.52 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 3.6\nZr 1 3.6 2 84\nZr 2 5.8 3 82 1 150\nZr 4 3.6 3 24 2 114\nZr 4 3.6 2 43 5 -121\nPd 5 2.8 3 93 6 90\nPd 7 2.8 5 64 3 33\nPd 1 2.8 2 53 7 56\nPd 2 2.8 6 46 9 46\nPd 2 2.7 3 28 5 -40\nPd 4 2.8 5 53 11 -83\nPd 5 2.8 3 46 12 -46\nPd 5 2.7 6 28 11 58", + "mbid": "mb-log-kvrh-07242", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd 5.6 7.55 7.55 114 104 104", + "crystal_text_llm": "5.6 7.5 7.5\n114 104 104\nZr\n0.73 0.74 0.13\nZr\n0.60 0.87 0.61\nZr\n1.00 0.39 0.26\nZr\n0.27 0.26 0.87\nZr\n0.40 0.13 0.39\nZr\n0.00 0.61 0.74\nPd\n0.00 0.00 0.00\nPd\n0.50 0.00 0.00\nPd\n0.24 0.68 0.16\nPd\n0.08 0.84 0.52\nPd\n0.56 0.48 0.32\nPd\n0.76 0.32 0.84\nPd\n0.92 0.16 0.48\nPd\n0.44 0.52 0.68", + "slices": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd 0 13 o o - 0 10 o o o 0 8 o o o 0 8 + o o 0 3 o o - 0 7 o + o 0 12 o + o 0 11 o o - 0 6 + + o 0 9 + o o 1 8 o o o 1 9 o o o 1 9 + o o 1 4 o + o 1 7 o + + 1 11 o + o 1 10 o o o 1 13 o o o 1 12 o + o 1 6 + + + 2 7 o o o 2 11 o o - 2 9 + o o 2 5 + o o 2 10 o o o 2 10 + o o 2 6 + o o 2 12 o o o 2 8 + o o 2 13 + o o 3 12 - o o 3 6 o o + 3 8 o o + 3 11 - o o 3 11 o o o 3 9 o - o 3 7 o o + 3 13 o o o 3 10 o o + 4 6 o o o 4 9 o - o 4 10 o o o 4 13 o o o 4 12 - o o 4 12 o o o 4 7 o o o 4 8 o - o 4 11 o o o 5 10 - o o 5 13 - o o 5 13 o o o 5 11 - o o 5 9 o o o 5 6 o + + 5 12 - o o 5 7 o + + 5 8 o o + 6 7 - o o 6 7 o o o 7 9 o - - 7 8 o - o 7 10 o o o 7 13 o - - 7 11 o o - 7 12 o o o 8 11 - o - 8 9 o o o 8 10 o o o 9 10 - o o 9 12 - + o 10 13 o o o 11 13 o o o 11 12 o o o 12 13 + o o " + }, + { + "local_env": "Pmmn\nNa (2a) [Na]O[Na].[O][Na].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (2b) [Mn]O[Mn].[Na][Na].[Mn].[Mn]\nO (2b) [Na][Mn]O[Mn].[Na][Na].[Na]", + "composition": "Mn2Na2O4", + "cif_symmetrized": "data_NaMnO2\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 2.92\n_cell_length_b 4.85\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural NaMnO2\n_chemical_formula_sum 'Na2 Mn2 O4'\n_cell_volume 90.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.62 1.0\n Mn Mn1 2 0.0 0.0 0.13 1.0\n O O2 2 0.0 0.5 0.08 1.0\n O O3 2 0.0 0.5 0.67 1.0\n", + "cif_p1": "data_NaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 4.85\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnO2\n_chemical_formula_sum 'Na2 Mn2 O4'\n_cell_volume 90.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.25 0.25 0.12 1.0\n Na Na5 1 0.75 0.75 0.88 1.0\n Mn Mn6 1 0.25 0.25 0.63 1.0\n Mn Mn7 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.42 1.0\n O O1 1 0.25 0.75 0.58 1.0\n O O2 1 0.75 0.25 0.83 1.0\n O O3 1 0.25 0.75 0.17 1.0\n", + "zmatrix": "Na\nNa 1 5.6\nMn 1 3.2 2 30\nMn 2 3.2 3 60 1 0\nO 3 2.0 1 48 4 -59\nO 4 2.0 2 48 3 59\nO 3 2.0 2 48 5 82\nO 4 2.0 1 48 6 -82", + "mbid": "mb-log-kvrh-07245", + "atom_sequences": "Na Na Mn Mn O O O O", + "atom_sequences_plusplus": "Na Na Mn Mn O O O O 2.92 4.85 6.41 90 90 90", + "crystal_text_llm": "2.9 4.9 6.4\n90 90 90\nNa\n0.25 0.25 0.12\nNa\n0.75 0.75 0.88\nMn\n0.25 0.25 0.63\nMn\n0.75 0.75 0.37\nO\n0.75 0.25 0.42\nO\n0.25 0.75 0.58\nO\n0.75 0.25 0.83\nO\n0.25 0.75 0.17", + "slices": "Na Na Mn Mn O O O O 0 6 - o - 0 6 o o - 0 4 - o o 0 4 o o o 0 7 o - o 0 7 o o o 1 5 o o o 1 5 + o o 1 7 o o + 1 7 + o + 1 6 o o o 1 6 o + o 2 4 - o o 2 4 o o o 2 6 - o o 2 6 o o o 2 5 o o o 2 5 o - o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 4 o + o 3 4 o o o " + }, + { + "local_env": "P2/c\nMo (2e) [O][Mo]([O])([O])([O])([O])[O]\nCo (2f) [O][Co]([O])([O])([O])([O])[O]\nO (4g) [Co]O[Mo].[Co]\nO (4g) [Co]O[Mo].[Mo]", + "composition": "Co2Mo2O8", + "cif_symmetrized": "data_CoMoO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.69\n_cell_length_b 5.77\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural CoMoO4\n_chemical_formula_sum 'Co2 Mo2 O8'\n_cell_volume 135.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.5 0.34 0.25 1.0\n Mo Mo1 2 0.0 0.18 0.75 1.0\n O O2 4 0.22 0.11 0.07 1.0\n O O3 4 0.26 0.38 0.6 1.0\n", + "cif_p1": "data_CoMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.99\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoO4\n_chemical_formula_sum 'Co2 Mo2 O8'\n_cell_volume 135.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co8 1 0.5 0.25 0.66 1.0\n Co Co9 1 0.5 0.75 0.34 1.0\n Mo Mo10 1 0.0 0.25 0.18 1.0\n Mo Mo11 1 0.0 0.75 0.82 1.0\n O O0 1 0.74 0.4 0.38 1.0\n O O1 1 0.26 0.1 0.38 1.0\n O O2 1 0.26 0.6 0.62 1.0\n O O3 1 0.74 0.9 0.62 1.0\n O O4 1 0.78 0.93 0.11 1.0\n O O5 1 0.22 0.57 0.11 1.0\n O O6 1 0.22 0.07 0.89 1.0\n O O7 1 0.78 0.43 0.89 1.0\n", + "zmatrix": "Co\nCo 1 3.1\nMo 2 3.5 1 66\nMo 1 3.5 2 66 3 -87\nO 2 2.1 1 43 3 -99\nO 3 1.8 1 25 5 96\nO 4 1.8 1 27 2 10\nO 2 2.1 7 78 5 -87\nO 2 2.1 8 90 5 -95\nO 3 1.9 2 29 6 -147\nO 1 2.1 6 90 7 95\nO 1 2.1 8 55 5 118", + "mbid": "mb-log-kvrh-07255", + "atom_sequences": "Co Co Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Co Co Mo Mo O O O O O O O O 4.69 4.99 5.77 90 90 90", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 90\nCo\n0.50 0.25 0.66\nCo\n0.50 0.75 0.34\nMo\n0.00 0.25 0.18\nMo\n0.00 0.75 0.82\nO\n0.74 0.40 0.38\nO\n0.26 0.10 0.38\nO\n0.26 0.60 0.62\nO\n0.74 0.90 0.62\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89", + "slices": "Co Co Mo Mo O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 7 o - o 0 4 o o o 0 11 o o o 1 9 o o o 1 6 o o o 1 5 o + o 1 4 o o o 1 8 o o o 1 7 o o o 2 8 - - o 2 11 - o - 2 4 - o o 2 10 o o - 2 5 o o o 2 9 o o o 3 11 - o o 3 7 - o o 3 8 - o + 3 6 o o o 3 9 o o + 3 10 o + o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Te][Ni]12[Te][Ni]342([Te]1)[Te][Ni]4([Te]3)[Te]\nTe (2c) [Te]1[Ni][Ni]1.[Ni][Ni].[Ni][Ni]", + "composition": "Ni2Te2", + "cif_symmetrized": "data_NiTe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 73.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 73.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.25 1.0\n Te Te3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nTe 1 2.7 2 60\nTe 2 2.7 3 82 1 131", + "mbid": "mb-log-kvrh-07259", + "atom_sequences": "Ni Ni Te Te", + "atom_sequences_plusplus": "Ni Ni Te Te 4.02 4.02 5.27 90 90 120", + "crystal_text_llm": "4.0 4.0 5.3\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "Ni Ni Te Te 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Zn]1234[Zn@]56[Zn@@]73[Zn]389[Zn@]%102[Zn@@]21[Zn]1%115[Pr]5%1243[Zn]34%13[Zn@@]%14%15[Zn@@]61[Zn]1%12%14[Zn@]2%11[Zn@]31[Zn@@]14[Zn@]8%10[Zn]251[Zn@@]79[Zn@@]%13%152\nZn (2c) [Zn]123[Zn]4567[Pr]89%102[Zn]2%11%121[Pr]1%1334[Zn]34%145[Zn]5%1568[Zn]6723[Zn]23%111[Zn]19%126[Zn]%105[Pr]%14%1531[Zn]%1342\nZn (3g) [Zn]1234[Pr]567[Pr]891[Zn]1%103[Zn]3%11%122[Zn]245[Pr]453[Zn]3%137[Zn]7%1468[Zn]69([Pr]1%114[Zn]5%13%146)[Zn]%10%12237", + "composition": "PrZn5", + "cif_symmetrized": "data_PrZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrZn5\n_chemical_formula_sum 'Pr1 Zn5'\n_cell_volume 108.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_PrZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZn5\n_chemical_formula_sum 'Pr1 Zn5'\n_cell_volume 108.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.33 0.67 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.0 1.0\n Zn Zn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Pr\nZn 1 3.5\nZn 2 2.6 1 60\nZn 1 3.1 3 60 2 -122\nZn 4 2.6 1 73 3 122\nZn 3 2.6 4 54 5 32", + "mbid": "mb-log-kvrh-07268", + "atom_sequences": "Pr Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Pr Zn Zn Zn Zn Zn 5.42 5.42 4.28 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 120\nPr\n0.00 0.00 0.00\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50", + "slices": "Pr Zn Zn Zn Zn Zn 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", + "composition": "O18W6", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P6_3cm\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 185\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z'\n 8 'x, x-y, z+1/2'\n 9 'x-y, -y, z'\n 10 '-y, -x, z+1/2'\n 11 '-x, -x+y, z'\n 12 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 6 0.0 0.49 0.24 1.0\n O O1 12 0.21 0.43 0.75 1.0\n O O2 6 0.0 0.5 1.0 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.49 0.24 1.0\n W W19 1 0.49 0.0 0.24 1.0\n W W20 1 0.51 0.0 0.74 1.0\n W W21 1 0.49 0.49 0.74 1.0\n W W22 1 0.51 0.51 0.24 1.0\n W W23 1 0.0 0.51 0.74 1.0\n O O0 1 0.0 0.5 1.0 1.0\n O O1 1 0.0 0.5 0.5 1.0\n O O2 1 0.22 0.79 0.75 1.0\n O O3 1 0.21 0.78 0.25 1.0\n O O4 1 0.5 0.0 0.5 1.0\n O O5 1 0.22 0.43 0.25 1.0\n O O6 1 0.21 0.43 0.75 1.0\n O O7 1 0.5 0.0 1.0 1.0\n O O8 1 0.57 0.78 0.75 1.0\n O O9 1 0.57 0.79 0.25 1.0\n O O10 1 0.5 0.5 1.0 1.0\n O O11 1 0.5 0.5 0.5 1.0\n O O12 1 0.43 0.21 0.75 1.0\n O O13 1 0.43 0.22 0.25 1.0\n O O14 1 0.79 0.57 0.25 1.0\n O O15 1 0.78 0.57 0.75 1.0\n O O16 1 0.79 0.22 0.75 1.0\n O O17 1 0.78 0.21 0.25 1.0\n", + "zmatrix": "W\nW 1 6.3\nW 2 3.9 1 93\nW 3 3.8 2 88 1 -27\nW 2 3.8 1 33 4 -65\nW 4 3.8 1 47 5 172\nO 6 2.0 4 88 1 174\nO 6 1.9 1 0 7 180\nO 6 1.9 7 90 8 -132\nO 1 2.0 8 85 5 -74\nO 3 1.9 2 0 4 -123\nO 1 1.9 5 15 10 -167\nO 4 1.9 6 15 9 167\nO 3 2.0 11 173 4 57\nO 4 2.0 13 88 9 3\nO 5 1.9 12 88 10 3\nO 4 2.0 15 85 13 -90\nO 4 1.9 5 0 12 43\nO 4 1.9 3 15 14 -77\nO 2 1.9 5 15 18 77\nO 5 1.9 20 88 18 90\nO 4 2.0 19 88 17 85\nO 3 1.9 22 44 19 -176\nO 2 2.0 21 45 20 -176", + "mbid": "mb-log-kvrh-07273", + "atom_sequences": "W W W W W W O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W W W O O O O O O O O O O O O O O O O O O 7.51 7.51 7.74 90 90 120", + "crystal_text_llm": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.49 0.24\nW\n0.49 0.00 0.24\nW\n0.51 0.00 0.74\nW\n0.49 0.49 0.74\nW\n0.51 0.51 0.24\nW\n0.00 0.51 0.74\nO\n0.00 0.50 1.00\nO\n0.00 0.50 0.50\nO\n0.22 0.79 0.75\nO\n0.21 0.78 0.25\nO\n0.50 0.00 0.50\nO\n0.22 0.43 0.25\nO\n0.21 0.43 0.75\nO\n0.50 0.00 1.00\nO\n0.57 0.78 0.75\nO\n0.57 0.79 0.25\nO\n0.50 0.50 1.00\nO\n0.50 0.50 0.50\nO\n0.43 0.21 0.75\nO\n0.43 0.22 0.25\nO\n0.79 0.57 0.25\nO\n0.78 0.57 0.75\nO\n0.79 0.22 0.75\nO\n0.78 0.21 0.25", + "slices": "O O O O O O O O O W W W 0 9 o o o 0 9 - o o 1 9 o + o 1 10 o o o 2 10 o o o 2 10 - o o 3 9 o + o 3 11 o o o 4 10 o o o 4 11 o o o 5 11 o o o 5 11 - o o 6 11 o o + 6 10 o o o 7 11 o o + 7 9 o o o 8 10 o o o 8 9 o o o " + }, + { + "local_env": "I-42m\nTa (1a) [O]O[Ta](O[O])(O[O])O[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nRb (2d) [O]O[Rb].[O][O].[O][O].[O][O].[O].[O].[O].[O]\nO (4i) [O]O[Ta]\nO (4i) [O]O[Ta]", + "composition": "O8Rb3Ta", + "cif_symmetrized": "data_Rb3TaO8\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 7.19\n_cell_length_b 7.19\n_cell_length_c 8.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Rb3TaO8\n_chemical_formula_sum 'Rb6 Ta2 O16'\n_cell_volume 427.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.5 0.25 1.0\n Rb Rb1 2 0.0 0.0 0.5 1.0\n Ta Ta2 2 0.0 0.0 0.0 1.0\n O O3 8 0.13 0.13 0.82 1.0\n O O4 8 0.2 0.8 0.02 1.0\n", + "cif_p1": "data_Rb3TaO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 6.56\n_cell_angle_alpha 101.63\n_cell_angle_beta 113.53\n_cell_angle_gamma 113.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3TaO8\n_chemical_formula_sum 'Rb3 Ta1 O8'\n_cell_volume 213.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.0 0.5 0.5 1.0\n Rb Rb9 1 0.5 0.25 0.75 1.0\n Rb Rb10 1 0.5 0.75 0.25 1.0\n Ta Ta11 1 0.0 0.0 0.0 1.0\n O O0 1 0.59 0.81 0.81 1.0\n O O1 1 0.0 0.19 0.78 1.0\n O O2 1 0.0 0.78 0.19 1.0\n O O3 1 0.41 0.22 0.22 1.0\n O O4 1 0.27 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.95 1.0\n O O6 1 0.0 0.95 0.69 1.0\n O O7 1 0.73 0.05 0.05 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nRb 1 4.1 2 76\nTa 1 4.1 2 60 3 63\nO 1 3.0 3 54 2 56\nO 1 3.0 2 50 5 -127\nO 1 3.0 3 50 5 127\nO 4 2.1 2 50 3 49\nO 8 1.5 4 66 2 -54\nO 1 3.0 6 66 5 -87\nO 10 2.7 1 63 7 0\nO 8 3.2 4 116 9 180", + "mbid": "mb-log-kvrh-07275", + "atom_sequences": "Rb Rb Rb Ta O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Ta O O O O O O O O 6.56 6.56 6.56 101 113 113", + "crystal_text_llm": "6.6 6.6 6.6\n101 113 113\nRb\n0.00 0.50 0.50\nRb\n0.50 0.25 0.75\nRb\n0.50 0.75 0.25\nTa\n0.00 0.00 0.00\nO\n0.59 0.81 0.81\nO\n0.00 0.19 0.78\nO\n0.00 0.78 0.19\nO\n0.41 0.22 0.22\nO\n0.27 0.31 0.31\nO\n0.00 0.69 0.95\nO\n0.00 0.95 0.69\nO\n0.73 0.05 0.05", + "slices": "Rb Rb Rb Ta O O O O O O O O 0 11 - o o 0 7 - o o 0 6 o o o 0 10 o o o 0 9 o o o 0 8 o o o 0 5 o o o 0 4 o o o 1 7 o o o 1 7 o o + 1 6 o - o 1 6 + o + 1 10 o - o 1 5 o o o 1 5 + o o 1 8 o o o 1 4 o o o 1 4 o - o 1 11 o o + 1 9 + o o 2 9 o o - 2 5 o o - 2 5 + + o 2 7 o + o 2 7 o o o 2 6 o o o 2 6 + o o 2 8 o o o 2 11 o + o 2 4 o o - 2 4 o o o 2 10 + o o 3 4 - - - 3 5 o o - 3 11 - o o 3 10 o - - 3 6 o - o 3 9 o - - 3 8 o o o 3 7 o o o 4 11 o + + 5 10 o - o 6 9 o o - 7 8 o o o " + }, + { + "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", + "composition": "O18W6", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.31\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 6 0.0 0.48 0.25 1.0\n O O1 12 0.21 0.43 0.75 1.0\n O O2 6 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.31\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.52 0.75 1.0\n W W19 1 0.0 0.48 0.25 1.0\n W W20 1 0.48 0.0 0.25 1.0\n W W21 1 0.48 0.48 0.75 1.0\n W W22 1 0.52 0.52 0.25 1.0\n W W23 1 0.52 0.0 0.75 1.0\n O O0 1 0.0 0.5 0.99 1.0\n O O1 1 0.0 0.5 0.49 1.0\n O O2 1 0.22 0.79 0.74 1.0\n O O3 1 0.21 0.78 0.24 1.0\n O O4 1 0.22 0.43 0.24 1.0\n O O5 1 0.21 0.43 0.74 1.0\n O O6 1 0.57 0.78 0.74 1.0\n O O7 1 0.57 0.79 0.24 1.0\n O O8 1 0.5 0.5 0.99 1.0\n O O9 1 0.5 0.5 0.49 1.0\n O O10 1 0.43 0.21 0.74 1.0\n O O11 1 0.43 0.22 0.24 1.0\n O O12 1 0.5 0.0 0.49 1.0\n O O13 1 0.79 0.57 0.24 1.0\n O O14 1 0.78 0.57 0.74 1.0\n O O15 1 0.5 0.0 0.99 1.0\n O O16 1 0.79 0.22 0.74 1.0\n O O17 1 0.78 0.21 0.24 1.0\n", + "zmatrix": "W\nW 1 3.9\nW 2 6.3 1 93\nW 1 3.8 3 40 2 -136\nW 3 3.8 2 33 4 -65\nW 4 3.8 3 47 5 -171\nO 1 1.9 4 88 2 174\nO 2 1.9 1 0 7 0\nO 1 1.9 8 91 7 131\nO 2 2.0 8 88 5 -74\nO 2 1.9 5 15 10 175\nO 4 1.9 1 15 9 -175\nO 4 2.0 12 88 9 -1\nO 5 1.9 11 88 10 -1\nO 4 1.9 13 88 12 -94\nO 5 1.9 4 0 13 43\nO 4 1.9 6 15 16 89\nO 3 1.9 5 15 16 91\nO 3 1.9 6 0 17 -43\nO 5 1.9 18 88 16 94\nO 4 2.0 17 88 16 -86\nO 6 1.9 17 88 15 30\nO 6 1.9 21 44 17 178\nO 3 2.0 20 45 18 178", + "mbid": "mb-log-kvrh-07298", + "atom_sequences": "W W W W W W O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W W W O O O O O O O O O O O O O O O O O O 7.52 7.52 7.71 90 90 120", + "crystal_text_llm": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.52 0.75\nW\n0.00 0.48 0.25\nW\n0.48 0.00 0.25\nW\n0.48 0.48 0.75\nW\n0.52 0.52 0.25\nW\n0.52 0.00 0.75\nO\n0.00 0.50 0.99\nO\n0.00 0.50 0.49\nO\n0.22 0.79 0.74\nO\n0.21 0.78 0.24\nO\n0.22 0.43 0.24\nO\n0.21 0.43 0.74\nO\n0.57 0.78 0.74\nO\n0.57 0.79 0.24\nO\n0.50 0.50 0.99\nO\n0.50 0.50 0.49\nO\n0.43 0.21 0.74\nO\n0.43 0.22 0.24\nO\n0.50 0.00 0.49\nO\n0.79 0.57 0.24\nO\n0.78 0.57 0.74\nO\n0.50 0.00 0.99\nO\n0.79 0.22 0.74\nO\n0.78 0.21 0.24", + "slices": "O O O O O O O O O W W W 0 9 o o o 0 9 - o o 1 9 o + o 1 10 o o o 2 9 o + o 2 11 o o - 3 10 o o o 3 11 o o - 4 11 o o o 4 11 - o o 5 11 o o o 5 10 o o o 6 10 o o o 6 10 - o o 7 11 o o o 7 9 o o o 8 10 o o o 8 9 o o o " + }, + { + "local_env": "P-1\nP (2i) [O]P(=O)([O])[O]\nFe (2i) [O][Fe]([O])([O])([O])[O]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe].[Fe]", + "composition": "Fe2O8P2", + "cif_symmetrized": "data_FePO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.24\n_cell_length_b 5.25\n_cell_length_c 6.39\n_cell_angle_alpha 86.32\n_cell_angle_beta 73.21\n_cell_angle_gamma 68.83\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe2 P2 O8'\n_cell_volume 156.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.26 0.2 0.71 1.0\n P P1 2 0.13 0.17 0.23 1.0\n O O2 2 0.05 0.92 0.22 1.0\n O O3 2 0.13 0.59 0.65 1.0\n O O4 2 0.27 0.26 0.0 1.0\n O O5 2 0.36 0.1 0.37 1.0\n", + "cif_p1": "data_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.25\n_cell_length_c 7.0\n_cell_angle_alpha 77.75\n_cell_angle_beta 60.93\n_cell_angle_gamma 68.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe2 P2 O8'\n_cell_volume 156.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.04 0.8 0.71 1.0\n Fe Fe1 1 0.96 0.2 0.29 1.0\n P P2 1 0.36 0.17 0.77 1.0\n P P3 1 0.64 0.83 0.23 1.0\n O O4 1 0.22 0.41 0.65 1.0\n O O5 1 0.28 0.9 0.37 1.0\n O O6 1 0.27 0.92 0.78 1.0\n O O7 1 0.27 0.26 1.0 1.0\n O O8 1 0.73 0.74 0.0 1.0\n O O9 1 0.73 0.08 0.22 1.0\n O O10 1 0.72 0.1 0.63 1.0\n O O11 1 0.78 0.59 0.35 1.0\n", + "zmatrix": "Fe\nFe 1 4.6\nP 1 3.1 2 47\nP 2 3.1 1 47 3 -180\nO 3 1.5 1 28 2 -63\nO 4 1.6 1 32 5 115\nO 1 1.9 6 92 5 111\nO 3 1.5 5 111 1 15\nO 4 1.5 6 108 2 91\nO 2 1.9 5 69 3 103\nO 3 1.6 2 32 5 -161\nO 4 1.5 2 28 6 86", + "mbid": "mb-log-kvrh-07301", + "atom_sequences": "Fe Fe P P O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe P P O O O O O O O O 5.24 5.25 7.0 77 60 68", + "crystal_text_llm": "5.2 5.3 7.0\n77 60 68\nFe\n0.04 0.80 0.71\nFe\n0.96 0.20 0.29\nP\n0.36 0.17 0.77\nP\n0.64 0.83 0.23\nO\n0.22 0.41 0.65\nO\n0.28 0.90 0.37\nO\n0.27 0.92 0.78\nO\n0.27 0.26 1.00\nO\n0.73 0.74 0.00\nO\n0.73 0.08 0.22\nO\n0.72 0.10 0.63\nO\n0.78 0.59 0.35", + "slices": "Fe Fe P P O O O O O O O O 0 8 - o + 0 10 - + o 0 4 o o o 0 5 o o o 0 6 o o o 1 9 o o o 1 10 o o o 1 11 o o o 1 5 + - o 1 7 + o - 2 6 o - o 2 4 o o o 2 7 o o o 2 10 o o o 3 5 o o o 3 8 o o o 3 11 o o o 3 9 o + o " + }, + { + "local_env": "I-42d\nZn (2a) [Te][Zn]([Te])([Te])[Te]\nCd (2b) [Te][Cd]([Te])([Te])[Te]\nTe (4d) [Zn][Te][Zn].[Cd].[Cd]", + "composition": "Cd2Te4Zn2", + "cif_symmetrized": "data_ZnCdTe2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 12.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural ZnCdTe2\n_chemical_formula_sum 'Zn4 Cd4 Te8'\n_cell_volume 525.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Cd Cd1 4 0.0 0.0 0.5 1.0\n Te Te2 8 0.23 0.75 0.12 1.0\n", + "cif_p1": "data_ZnCdTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 7.82\n_cell_angle_alpha 114.29\n_cell_angle_beta 114.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdTe2\n_chemical_formula_sum 'Zn2 Cd2 Te4'\n_cell_volume 262.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.25 0.75 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.75 0.25 0.5 1.0\n Te Te4 1 0.35 0.38 0.25 1.0\n Te Te5 1 0.9 0.88 0.25 1.0\n Te Te6 1 0.62 0.1 0.75 1.0\n Te Te7 1 0.12 0.65 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 4.5\nCd 2 4.5 1 60\nCd 1 4.5 3 60 2 -71\nTe 1 2.7 2 33 4 -35\nTe 3 2.9 5 113 4 -59\nTe 4 2.9 5 108 1 -60\nTe 2 2.7 5 110 7 -32", + "mbid": "mb-log-kvrh-07306", + "atom_sequences": "Zn Zn Cd Cd Te Te Te Te", + "atom_sequences_plusplus": "Zn Zn Cd Cd Te Te Te Te 6.43 6.43 7.82 114 114 90", + "crystal_text_llm": "6.4 6.4 7.8\n114 114 90\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nCd\n0.50 0.50 0.00\nCd\n0.75 0.25 0.50\nTe\n0.35 0.38 0.25\nTe\n0.90 0.88 0.25\nTe\n0.62 0.10 0.75\nTe\n0.12 0.65 0.75", + "slices": "Zn Zn Cd Cd Te Te Te Te 0 5 - - o 0 6 - o - 0 7 o - - 0 4 o o o 1 7 o o o 1 5 - o o 1 4 o o o 1 6 o + o 2 4 o o o 2 7 o o - 2 6 o o - 2 5 o o o 3 6 o o o 3 4 o o o 3 5 o - o 3 7 + o o " + }, + { + "local_env": "P4/nbm\nBa (2a) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nAg (4f) [O][Ag][O]\nHg (4h) [O][Hg][O]\nO (8m) [Ag]O[Hg]", + "composition": "Ag4Ba2Hg4O8", + "cif_symmetrized": "data_BaAg2(HgO2)2\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural BaAg2(HgO2)2\n_chemical_formula_sum 'Ba2 Ag4 Hg4 O8'\n_cell_volume 349.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.25 0.25 0.5 1.0\n Hg Hg2 4 0.0 0.5 0.22 1.0\n O O3 8 0.21 0.29 0.79 1.0\n", + "cif_p1": "data_BaAg2(HgO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAg2(HgO2)2\n_chemical_formula_sum 'Ba2 Ag4 Hg4 O8'\n_cell_volume 349.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.25 0.25 0.0 1.0\n Ba Ba1 1 0.75 0.75 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.0 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Hg Hg6 1 0.25 0.75 0.78 1.0\n Hg Hg7 1 0.25 0.75 0.22 1.0\n Hg Hg8 1 0.75 0.25 0.22 1.0\n Hg Hg9 1 0.75 0.25 0.78 1.0\n O O10 1 0.54 0.04 0.79 1.0\n O O11 1 0.46 0.96 0.21 1.0\n O O12 1 0.96 0.46 0.79 1.0\n O O13 1 0.04 0.54 0.21 1.0\n O O14 1 0.46 0.54 0.79 1.0\n O O15 1 0.96 0.04 0.21 1.0\n O O16 1 0.54 0.46 0.21 1.0\n O O17 1 0.04 0.96 0.79 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nAg 1 4.3 2 90\nAg 1 4.3 3 69 2 -90\nAg 3 3.5 4 45 1 -90\nAg 3 3.5 4 45 2 36\nHg 4 3.2 6 57 3 131\nHg 4 3.2 6 57 1 -67\nHg 3 3.2 6 57 1 67\nHg 6 3.2 3 57 9 -98\nO 10 2.0 3 41 6 122\nO 8 2.0 2 49 6 105\nO 10 2.0 6 91 11 -176\nO 8 2.0 4 41 1 42\nO 7 2.0 6 41 10 0\nO 9 2.0 3 91 10 92\nO 9 2.0 6 41 8 0\nO 7 2.0 4 91 15 -176", + "mbid": "mb-log-kvrh-07318", + "atom_sequences": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 6.98 6.98 7.16 90 90 90", + "crystal_text_llm": "7.0 7.0 7.2\n90 90 90\nBa\n0.25 0.25 0.00\nBa\n0.75 0.75 0.00\nAg\n0.50 0.00 0.50\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.50\nAg\n0.50 0.50 0.50\nHg\n0.25 0.75 0.78\nHg\n0.25 0.75 0.22\nHg\n0.75 0.25 0.22\nHg\n0.75 0.25 0.78\nO\n0.54 0.04 0.79\nO\n0.46 0.96 0.21\nO\n0.96 0.46 0.79\nO\n0.04 0.54 0.21\nO\n0.46 0.54 0.79\nO\n0.96 0.04 0.21\nO\n0.54 0.46 0.21\nO\n0.04 0.96 0.79", + "slices": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 0 17 o - - 0 15 - o o 0 12 - o - 0 13 o o o 0 10 o o - 0 11 o - o 0 14 o o - 0 16 o o o 1 14 o o - 1 16 o o o 1 10 o + - 1 11 o o o 1 12 o o - 1 13 + o o 1 17 + o - 1 15 o + o 2 11 o - o 2 10 o o o 3 12 - o o 3 13 o o o 4 15 - o o 4 17 o - o 5 14 o o o 5 16 o o o 6 17 o o o 6 14 o o o 7 13 o o o 7 11 o o o 8 16 o o o 8 15 o o o 9 10 o o o 9 12 o o o " + }, + { + "local_env": "Pnma\nB (4c) [Fe@]123[Fe@@]45[Fe@@]61[Fe]173[Fe]3824[B@@]24[Fe]9%1056[B@@]32[B@]7%10[Fe]1849\nFe (4c) [Fe]12[B@@]34[Fe]567[B@@]82[B@@]29[B@]%107[Fe@]71[B@@]35[B@@]67[Fe@]13[Fe@@]54[Fe]482[B@]15[Fe]9%1034", + "composition": "B4Fe4", + "cif_symmetrized": "data_FeB\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.41\n_cell_length_b 2.95\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 63.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.18 0.25 0.12 1.0\n B B1 4 0.03 0.25 0.62 1.0\n", + "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 4.0\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 63.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.25 0.38 0.68 1.0\n Fe Fe5 1 0.75 0.62 0.32 1.0\n Fe Fe6 1 0.75 0.88 0.82 1.0\n Fe Fe7 1 0.25 0.12 0.18 1.0\n B B0 1 0.25 0.88 0.53 1.0\n B B1 1 0.75 0.12 0.47 1.0\n B B2 1 0.75 0.38 0.97 1.0\n B B3 1 0.25 0.62 0.03 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 68\nFe 2 2.6 1 68 3 180\nB 2 2.1 3 47 1 68\nB 1 2.1 4 47 2 -68\nB 3 2.1 1 53 6 -77\nB 4 2.1 2 53 5 77", + "mbid": "mb-log-kvrh-07320", + "atom_sequences": "Fe Fe Fe Fe B B B B", + "atom_sequences_plusplus": "Fe Fe Fe Fe B B B B 2.95 4.0 5.41 90 90 90", + "crystal_text_llm": "2.9 4.0 5.4\n90 90 90\nFe\n0.25 0.38 0.68\nFe\n0.75 0.62 0.32\nFe\n0.75 0.88 0.82\nFe\n0.25 0.12 0.18\nB\n0.25 0.88 0.53\nB\n0.75 0.12 0.47\nB\n0.75 0.38 0.97\nB\n0.25 0.62 0.03", + "slices": "Fe Fe Fe Fe B B B B 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P3m1\nCa (1a) [H].[Si].[Si].[Si].[CaH2]\nSi (1b) [Al][Si]([Ca])([Ca])([Ca])([Al])[Al]\nH (1c) [Ca][AlH]([Ca])[Ca]\nAl (1c) [Si][AlH]([Si])[Si]", + "composition": "AlCaHSi", + "cif_symmetrized": "data_CaAlSiH\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural CaAlSiH\n_chemical_formula_sum 'Ca1 Al1 Si1 H1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.43 1.0\n H H3 1 0.67 0.33 0.92 1.0\n", + "cif_p1": "data_CaAlSiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSiH\n_chemical_formula_sum 'Ca1 Al1 Si1 H1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.43 1.0\n H H3 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Ca\nAl 1 3.5\nSi 2 2.4 1 61\nH 2 1.8 3 102 1 -137", + "mbid": "mb-log-kvrh-07322", + "atom_sequences": "Ca Al Si H", + "atom_sequences_plusplus": "Ca Al Si H 4.14 4.14 4.7 90 90 120", + "crystal_text_llm": "4.1 4.1 4.7\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.54\nSi\n0.33 0.67 0.43\nH\n0.67 0.33 0.92", + "slices": "Ca Al Si H 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 1 2 + o o 1 2 o o o 1 2 o - o " + }, + { + "local_env": "C2/m\nU (1d) [O][U]([O])([O])([O])([O])[O]\nO (2i) O1[Sb]O[Sb]2O[Sb](O[U]1)O2\nO (2i) O=[U]\nSb (2i) [O][Sb]([O])[O].[O]\nO (2i) [U]1O[Sb]2O[U](O1)O2", + "composition": "O6Sb2U", + "cif_symmetrized": "data_U(SbO3)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.73\n_cell_length_b 4.01\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural U(SbO3)2\n_chemical_formula_sum 'U2 Sb4 O12'\n_cell_volume 286.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.5 1.0\n Sb Sb1 4 0.19 0.0 0.25 1.0\n O O2 4 0.07 0.0 0.38 1.0\n O O3 4 0.09 0.5 0.83 1.0\n O O4 4 0.2 0.5 0.41 1.0\n", + "cif_p1": "data_U(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 5.37\n_cell_length_c 7.15\n_cell_angle_alpha 104.28\n_cell_angle_beta 106.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(SbO3)2\n_chemical_formula_sum 'U1 Sb2 O6'\n_cell_volume 143.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.5 0.5 0.0 1.0\n Sb Sb6 1 0.81 0.75 0.62 1.0\n Sb Sb7 1 0.19 0.25 0.38 1.0\n O O0 1 0.41 0.17 0.83 1.0\n O O1 1 0.59 0.83 0.17 1.0\n O O2 1 0.7 0.41 0.39 1.0\n O O3 1 0.07 0.38 0.13 1.0\n O O4 1 0.93 0.62 0.87 1.0\n O O5 1 0.3 0.59 0.61 1.0\n", + "zmatrix": "U\nSb 1 4.1\nSb 2 3.4 1 60\nO 3 3.2 2 79 1 163\nO 1 1.8 2 48 3 137\nO 2 2.1 3 37 1 -46\nO 3 2.0 1 32 6 162\nO 2 2.0 4 43 6 -133\nO 3 2.1 2 37 6 -180", + "mbid": "mb-log-kvrh-07325", + "atom_sequences": "U Sb Sb O O O O O O", + "atom_sequences_plusplus": "U Sb Sb O O O O O O 4.01 5.37 7.15 104 106 90", + "crystal_text_llm": "4.0 5.4 7.2\n104 106 90\nU\n0.50 0.50 0.00\nSb\n0.81 0.75 0.62\nSb\n0.19 0.25 0.38\nO\n0.41 0.17 0.83\nO\n0.59 0.83 0.17\nO\n0.70 0.41 0.39\nO\n0.07 0.38 0.13\nO\n0.93 0.62 0.87\nO\n0.30 0.59 0.61", + "slices": "U Sb Sb O O O O O O 0 3 o o - 0 4 o o o 0 6 + o o 0 6 o o o 0 7 o o - 0 7 - o - 1 5 o o o 1 8 o o o 1 8 + o o 1 7 o o o 2 6 o o o 2 5 - o o 2 5 o o o 2 8 o o o 5 8 o o o 5 8 + o o 6 7 - o - " + }, + { + "local_env": "P-3m1\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "H2MnO2", + "cif_symmetrized": "data_Mn(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mn(HO)2\n_chemical_formula_sum 'Mn1 H2 O2'\n_cell_volume 46.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.44 1.0\n O O2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Mn(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(HO)2\n_chemical_formula_sum 'Mn1 H2 O2'\n_cell_volume 46.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.56 1.0\n H H1 1 0.33 0.67 0.44 1.0\n O O2 1 0.33 0.67 0.23 1.0\n O O3 1 0.67 0.33 0.77 1.0\n", + "zmatrix": "Mn\nH 1 3.3\nH 2 2.0 1 59\nO 3 1.0 1 43 2 124\nO 2 1.0 3 107 4 180", + "mbid": "mb-log-kvrh-07326", + "atom_sequences": "Mn H H O O", + "atom_sequences_plusplus": "Mn H H O O 3.37 3.37 4.73 90 90 120", + "crystal_text_llm": "3.4 3.4 4.7\n90 90 119\nMn\n0.00 0.00 0.00\nH\n0.67 0.33 0.56\nH\n0.33 0.67 0.44\nO\n0.33 0.67 0.23\nO\n0.67 0.33 0.77", + "slices": "Mn H H O O 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 1 4 o o o 2 3 o o o " + }, + { + "local_env": "Cm\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag]\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", + "composition": "Ag4S2", + "cif_symmetrized": "data_Ag2S\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.78\n_cell_length_b 7.06\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag8 S4'\n_cell_volume 256.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.0 0.11 0.44 1.0\n Ag Ag1 4 0.0 0.49 0.19 1.0\n S S2 4 0.0 0.28 0.94 1.0\n", + "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.97\n_cell_angle_alpha 107.52\n_cell_angle_beta 107.24\n_cell_angle_gamma 111.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 128.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.03 0.59 0.31 1.0\n Ag Ag1 1 0.54 0.08 0.81 1.0\n Ag Ag2 1 0.4 0.73 0.06 1.0\n Ag Ag3 1 0.69 0.44 0.57 1.0\n S S4 1 0.08 0.05 0.56 1.0\n S S5 1 0.01 0.12 0.06 1.0\n", + "zmatrix": "Ag\nAg 1 5.8\nAg 1 3.1 2 123\nAg 2 3.1 1 30 3 18\nS 2 2.4 4 52 1 18\nS 1 2.4 3 52 4 -77", + "mbid": "mb-log-kvrh-07331", + "atom_sequences": "Ag Ag Ag Ag S S", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S 4.26 4.26 8.97 107 107 111", + "crystal_text_llm": "4.3 4.3 9.0\n107 107 111\nAg\n0.03 0.59 0.31\nAg\n0.54 0.08 0.81\nAg\n0.40 0.73 0.06\nAg\n0.69 0.44 0.57\nS\n0.08 0.05 0.56\nS\n0.01 0.12 0.06", + "slices": "Ag Ag Ag Ag S S 0 4 o + o 0 5 o o o 0 2 o o o 0 2 - - o 0 3 o + o 0 3 - o o 1 4 o o o 1 5 + o + 1 2 + o + 1 2 o - + 1 3 o o o 1 3 - - o 2 5 o o o 2 5 o + o 2 5 + + o 3 4 o o o 3 4 + o o 3 4 + + o " + }, + { + "local_env": "I4/mmm\nCu (1a) F[Cu](F)(F)(F)(F)F\nF (2c) F[Cu]([K])[K].[K][Cu][K]\nF (2e) F[Cu].[K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]", + "composition": "CuF4K2", + "cif_symmetrized": "data_K2CuF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 13.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2CuF4\n_chemical_formula_sum 'K4 Cu2 F8'\n_cell_volume 222.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.36 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.15 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2CuF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 7.13\n_cell_angle_alpha 106.85\n_cell_angle_beta 106.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuF4\n_chemical_formula_sum 'K2 Cu1 F4'\n_cell_volume 111.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.36 0.36 0.71 1.0\n K K5 1 0.64 0.64 0.29 1.0\n Cu Cu6 1 0.0 0.0 0.0 1.0\n F F0 1 0.15 0.15 0.31 1.0\n F F1 1 0.5 0.0 0.0 1.0\n F F2 1 0.85 0.85 0.69 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "K\nK 1 4.0\nCu 2 3.5 1 76\nF 3 2.0 1 0 2 177\nF 3 2.1 2 53 4 -118\nF 2 2.6 1 46 4 -180\nF 3 2.1 2 53 4 118", + "mbid": "mb-log-kvrh-07344", + "atom_sequences": "K K Cu F F F F", + "atom_sequences_plusplus": "K K Cu F F F F 4.14 4.14 7.13 106 106 90", + "crystal_text_llm": "4.1 4.1 7.1\n106 106 89\nK\n0.36 0.36 0.71\nK\n0.64 0.64 0.29\nCu\n0.00 0.00 0.00\nF\n0.15 0.15 0.31\nF\n0.50 0.00 0.00\nF\n0.85 0.85 0.69\nF\n0.00 0.50 0.00", + "slices": "K K Cu F F F F 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 6 o o + 0 6 + o + 0 4 o o + 0 4 o + + 1 4 o o o 1 4 o + o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 5 o o o 2 5 - - - 2 6 o o o 2 6 o - o 2 4 - o o 2 4 o o o 2 3 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[P]\nO (4c) O=[P]\nP (4c) [O]P(=O)([O])[O]\nP (4c) [O]P(=O)([O])[O]\nO (4c) [P]O[P]\nO (8d) [P]O[P]", + "composition": "O20P8", + "cif_symmetrized": "data_P2O5\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.65\n_cell_length_b 4.94\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 352.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.11 0.75 0.85 1.0\n P P1 4 0.25 0.25 0.71 1.0\n O O2 8 0.15 0.5 0.72 1.0\n O O3 4 0.04 0.25 0.1 1.0\n O O4 4 0.13 0.75 0.34 1.0\n O O5 4 0.22 0.75 0.0 1.0\n", + "cif_p1": "data_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 7.39\n_cell_length_c 9.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 352.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P20 1 0.25 0.71 0.25 1.0\n P P21 1 0.75 0.29 0.75 1.0\n P P22 1 0.75 0.21 0.25 1.0\n P P23 1 0.25 0.79 0.75 1.0\n P P24 1 0.25 0.35 0.39 1.0\n P P25 1 0.75 0.65 0.61 1.0\n P P26 1 0.75 0.85 0.11 1.0\n P P27 1 0.25 0.15 0.89 1.0\n O O0 1 0.25 0.5 0.28 1.0\n O O1 1 0.75 0.5 0.72 1.0\n O O2 1 0.75 0.0 0.22 1.0\n O O3 1 0.25 1.0 0.78 1.0\n O O4 1 0.25 0.84 0.37 1.0\n O O5 1 0.75 0.16 0.63 1.0\n O O6 1 0.75 0.34 0.13 1.0\n O O7 1 0.25 0.66 0.87 1.0\n O O8 1 0.25 0.4 0.54 1.0\n O O9 1 0.75 0.6 0.46 1.0\n O O10 1 0.75 0.9 0.96 1.0\n O O11 1 0.25 0.1 0.04 1.0\n O O12 1 1.0 0.72 0.15 1.0\n O O13 1 0.5 0.28 0.85 1.0\n O O14 1 0.0 0.22 0.35 1.0\n O O15 1 0.5 0.78 0.65 1.0\n O O16 1 0.0 0.28 0.85 1.0\n O O17 1 0.5 0.72 0.15 1.0\n O O18 1 1.0 0.78 0.65 1.0\n O O19 1 0.5 0.22 0.35 1.0\n", + "zmatrix": "P\nP 1 6.3\nP 1 4.4 2 50\nP 2 4.4 1 50 3 -180\nP 3 3.0 1 43 2 51\nP 4 3.0 2 43 5 -75\nP 1 3.0 3 80 6 90\nP 2 3.0 4 80 5 -90\nO 5 1.6 1 18 3 -55\nO 6 1.6 2 18 4 55\nO 3 1.6 5 114 9 -132\nO 4 1.6 6 114 10 132\nO 1 1.5 9 120 7 -116\nO 2 1.5 10 120 8 116\nO 3 1.5 11 120 9 -88\nO 4 1.5 12 120 10 88\nO 5 1.5 9 119 10 39\nO 6 1.5 10 119 17 -55\nO 12 3.1 16 67 4 -120\nO 11 3.1 15 67 3 120\nO 7 1.6 15 53 18 75\nO 8 1.6 2 19 10 -39\nO 5 1.6 9 103 17 127\nO 6 1.6 4 19 12 -39\nO 8 1.6 22 101 16 24\nO 7 1.6 1 19 9 39\nO 6 1.6 24 101 10 -107\nO 5 1.6 3 19 11 39", + "mbid": "mb-log-kvrh-07352", + "atom_sequences": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O 4.94 7.39 9.65 90 90 90", + "crystal_text_llm": "4.9 7.4 9.7\n90 90 90\nP\n0.25 0.71 0.25\nP\n0.75 0.29 0.75\nP\n0.75 0.21 0.25\nP\n0.25 0.79 0.75\nP\n0.25 0.35 0.39\nP\n0.75 0.65 0.61\nP\n0.75 0.85 0.11\nP\n0.25 0.15 0.89\nO\n0.25 0.50 0.28\nO\n0.75 0.50 0.72\nO\n0.75 0.00 0.22\nO\n0.25 1.00 0.78\nO\n0.25 0.84 0.37\nO\n0.75 0.16 0.63\nO\n0.75 0.34 0.13\nO\n0.25 0.66 0.87\nO\n0.25 0.40 0.54\nO\n0.75 0.60 0.46\nO\n0.75 0.90 0.96\nO\n0.25 0.10 0.04\nO\n1.00 0.72 0.15\nO\n0.50 0.28 0.85\nO\n0.00 0.22 0.35\nO\n0.50 0.78 0.65\nO\n0.00 0.28 0.85\nO\n0.50 0.72 0.15\nO\n1.00 0.78 0.65\nO\n0.50 0.22 0.35", + "slices": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O 0 20 - o o 0 8 o o o 0 25 o o o 0 12 o o o 1 21 o o o 1 13 o o o 1 24 + o o 1 9 o o o 2 27 o o o 2 10 o o o 2 14 o o o 2 22 + o o 3 26 - o o 3 23 o o o 3 15 o o o 3 11 o o o 4 22 o o o 4 27 o o o 4 8 o o o 4 16 o o o 5 23 o o o 5 17 o o o 5 9 o o o 5 26 o o o 6 25 o o o 6 20 o o o 6 18 o o - 6 10 o + o 7 24 o o o 7 11 o - o 7 19 o o + 7 21 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nLi (1b) [Li][S].[S].[S].[S]\nLi (2d) [Li][S].[S].[S].[S]\nS (4i) [Li]S([Sb])([Li])[Li]", + "composition": "Li3S4Sb", + "cif_symmetrized": "data_Li3SbS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 11.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li6 Sb2 S8'\n_cell_volume 357.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n S S3 8 0.24 0.24 0.12 1.0\n", + "cif_p1": "data_Li3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 6.86\n_cell_angle_alpha 65.58\n_cell_angle_beta 65.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 178.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.25 0.75 0.5 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n S S4 1 0.63 0.12 0.25 1.0\n S S5 1 0.12 0.63 0.25 1.0\n S S6 1 0.37 0.37 0.75 1.0\n S S7 1 0.88 0.88 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.0\nLi 1 4.0 2 61\nSb 1 4.0 2 120 3 -110\nS 2 2.4 1 37 4 37\nS 3 2.4 1 37 5 -128\nS 2 2.4 3 35 5 -122\nS 7 4.2 2 88 3 -87", + "mbid": "mb-log-kvrh-07378", + "atom_sequences": "Li Li Li Sb S S S S", + "atom_sequences_plusplus": "Li Li Li Sb S S S S 5.67 5.67 6.86 65 65 90", + "crystal_text_llm": "5.7 5.7 6.9\n65 65 90\nLi\n0.50 0.50 0.00\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nS\n0.63 0.12 0.25\nS\n0.12 0.63 0.25\nS\n0.37 0.37 0.75\nS\n0.88 0.88 0.75", + "slices": "Li Li Li Sb S S S S 0 6 o o - 0 5 o o o 0 4 o o o 0 7 o o - 1 4 o o o 1 6 o o o 1 7 o - o 1 5 + o o 2 5 o o o 2 7 - o o 2 6 o o o 2 4 o + o 3 7 - - - 3 4 - o o 3 5 o - o 3 6 o o - " + }, + { + "local_env": "P4/nmm\nCu (2a) [Mg]1[Cu]234[Mg][Cu@]56[As]3[Cu]3784[Cu]41([As]23)[Mg][Cu@]([As]74)([As]58)[Mg]6\nMg (2c) [As][Mg][Cu]123[As][Cu@@]43[Cu@]3([Cu@]2([As]1)[As]3)[As]4\nAs (2c) [Mg]1[Cu]234[Cu]51[Mg][Cu]165[As]3[Cu]41([Mg]2)[Mg]6.[Mg]", + "composition": "As2Cu2Mg2", + "cif_symmetrized": "data_MgCuAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural MgCuAs\n_chemical_formula_sum 'Mg2 Cu2 As2'\n_cell_volume 100.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.5 0.32 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_MgCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCuAs\n_chemical_formula_sum 'Mg2 Cu2 As2'\n_cell_volume 100.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.75 0.32 1.0\n Mg Mg1 1 0.25 0.25 0.68 1.0\n Cu Cu2 1 0.25 0.75 0.0 1.0\n Cu Cu3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.75 1.0\n As As5 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.6\nCu 1 2.8 2 93\nCu 3 2.8 1 60 2 -92\nAs 1 2.7 2 51 3 150\nAs 3 2.6 4 57 2 -23", + "mbid": "mb-log-kvrh-07379", + "atom_sequences": "Mg Mg Cu Cu As As", + "atom_sequences_plusplus": "Mg Mg Cu Cu As As 4.0 4.0 6.31 90 90 90", + "crystal_text_llm": "4.0 4.0 6.3\n90 90 90\nMg\n0.75 0.75 0.32\nMg\n0.25 0.25 0.68\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nAs\n0.75 0.75 0.75\nAs\n0.25 0.25 0.25", + "slices": "Mg Mg Cu Cu As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "P6_3/mmc\nYb (2c) [Yb]1234[Yb]567[Yb]82[Yb]29[Yb]%10%111[Yb]1%1246[Yb]467[Yb]89[Yb]7%126[Yb]2%101[Yb]1%11[Yb]35[Yb]471", + "composition": "Yb2", + "cif_symmetrized": "data_Yb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb2\n_cell_volume 81.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb2\n_cell_volume 81.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.33 0.67 0.25 1.0\n Yb Yb1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 3.9", + "mbid": "mb-log-kvrh-07387", + "atom_sequences": "Yb Yb", + "atom_sequences_plusplus": "Yb Yb 3.85 3.85 6.38 90 90 120", + "crystal_text_llm": "3.9 3.9 6.4\n90 90 120\nYb\n0.33 0.67 0.25\nYb\n0.67 0.33 0.75", + "slices": "Yb Yb 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2/c\nFe (2e) F[Fe](F)(F)(F)(F)F\nLi (2f) [Li]F.[F].[F].[F].[F].[F]\nF (4g) F[Fe]F.F[Fe].[Li]\nF (4g) [Li][Li].F[Fe]", + "composition": "F8Fe2Li2", + "cif_symmetrized": "data_LiFeF4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.71\n_cell_length_b 5.69\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 135.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.36 0.25 1.0\n Fe Fe1 2 0.0 0.17 0.75 1.0\n F F2 4 0.22 0.11 0.43 1.0\n F F3 4 0.26 0.38 0.91 1.0\n", + "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 5.69\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 135.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.64 0.75 1.0\n Li Li1 1 0.5 0.36 0.25 1.0\n Fe Fe2 1 0.0 0.17 0.75 1.0\n Fe Fe3 1 0.0 0.83 0.25 1.0\n F F4 1 0.22 0.89 0.93 1.0\n F F5 1 0.22 0.11 0.43 1.0\n F F6 1 0.26 0.38 0.91 1.0\n F F7 1 0.26 0.62 0.41 1.0\n F F8 1 0.74 0.38 0.59 1.0\n F F9 1 0.74 0.62 0.09 1.0\n F F10 1 0.78 0.89 0.57 1.0\n F F11 1 0.78 0.11 0.07 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nFe 1 3.6 2 68\nFe 1 3.6 2 66 3 -88\nF 1 2.2 4 73 3 -98\nF 3 2.0 2 28 1 -162\nF 3 1.9 1 26 6 139\nF 4 1.9 1 25 2 13\nF 2 2.0 1 43 8 -180\nF 2 2.1 8 86 9 -91\nF 1 2.2 10 53 9 119\nF 2 2.2 10 88 9 -94", + "mbid": "mb-log-kvrh-07399", + "atom_sequences": "Li Li Fe Fe F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F 4.71 5.69 5.07 90 92 90", + "crystal_text_llm": "4.7 5.7 5.1\n90 92 90\nLi\n0.50 0.64 0.75\nLi\n0.50 0.36 0.25\nFe\n0.00 0.17 0.75\nFe\n0.00 0.83 0.25\nF\n0.22 0.89 0.93\nF\n0.22 0.11 0.43\nF\n0.26 0.38 0.91\nF\n0.26 0.62 0.41\nF\n0.74 0.38 0.59\nF\n0.74 0.62 0.09\nF\n0.78 0.89 0.57\nF\n0.78 0.11 0.07", + "slices": "Li Li Fe Fe F F F F F F F F 0 7 o o o 0 6 o o o 0 4 o o o 0 8 o o o 0 9 o o + 0 10 o o o 1 5 o o o 1 6 o o - 1 7 o o o 1 11 o o o 1 9 o o o 1 8 o o o 2 10 - - o 2 11 - o + 2 8 - o o 2 5 o o o 2 4 o - o 2 6 o o o 3 9 - o o 3 11 - + o 3 10 - o o 3 7 o o o 3 4 o o - 3 5 o + o " + }, + { + "local_env": "P6_3mc\nO (2a) [Pt]O[Pt].[Pt]\nPt (2b) [O][Pt]([O])([O])([O])([O])[O]\nO (2b) [Pt]O[Pt].[Pt]", + "composition": "O4Pt2", + "cif_symmetrized": "data_PtO2\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 81.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.33 0.67 0.0 1.0\n O O1 2 0.0 0.0 0.1 1.0\n O O2 2 0.33 0.67 0.4 1.0\n", + "cif_p1": "data_PtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 81.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt4 1 0.67 0.33 0.5 1.0\n Pt Pt5 1 0.33 0.67 0.0 1.0\n O O0 1 0.0 0.0 0.1 1.0\n O O1 1 0.0 0.0 0.6 1.0\n O O2 1 0.33 0.67 0.4 1.0\n O O3 1 0.67 0.33 0.9 1.0\n", + "zmatrix": "Pt\nPt 1 5.1\nO 2 2.1 1 54\nO 1 2.1 3 92 2 128\nO 1 2.1 4 80 3 51\nO 4 3.4 1 85 5 -129", + "mbid": "mb-log-kvrh-07408", + "atom_sequences": "Pt Pt O O O O", + "atom_sequences_plusplus": "Pt Pt O O O O 3.16 3.16 9.44 90 90 120", + "crystal_text_llm": "3.2 3.2 9.4\n90 90 119\nPt\n0.67 0.33 0.50\nPt\n0.33 0.67 0.00\nO\n0.00 0.00 0.10\nO\n0.00 0.00 0.60\nO\n0.33 0.67 0.40\nO\n0.67 0.33 0.90", + "slices": "Pt Pt O O O O 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o - o 0 4 + o o 1 5 - o - 1 5 o o - 1 5 o + - 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "R-3m\nDy (1a) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]23[Dy@@]37[Dy@]76[Dy@@]8([Dy@@]94%12)[Dy]%10%117[Dy]1523\nDy (2c) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]34[Dy@@]27[Dy@@]36[Dy@@]48[Dy@@]9%12[Dy]154[Dy]%10%1123", + "composition": "Dy3", + "cif_symmetrized": "data_Dy\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 25.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy9\n_cell_volume 284.17\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 6 0.0 0.0 0.22 1.0\n Dy Dy1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.82\n_cell_length_b 8.82\n_cell_length_c 8.82\n_cell_angle_alpha 23.38\n_cell_angle_beta 23.38\n_cell_angle_gamma 23.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy3\n_cell_volume 94.72\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Dy Dy1 1 0.22 0.22 0.22 1.0\n Dy Dy2 1 0.78 0.78 0.78 1.0\n", + "zmatrix": "Dy\nDy 1 5.7\nDy 2 14.3 1 180", + "mbid": "mb-log-kvrh-07409", + "atom_sequences": "Dy Dy Dy", + "atom_sequences_plusplus": "Dy Dy Dy 8.82 8.82 8.82 23 23 23", + "crystal_text_llm": "8.8 8.8 8.8\n23 23 23\nDy\n0.00 0.00 0.00\nDy\n0.22 0.22 0.22\nDy\n0.78 0.78 0.78", + "slices": "Dy Dy Dy 0 1 o - o 0 1 - o o 0 1 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 - - o 1 2 - o - 1 2 o - - 1 1 o + - 1 1 + - o 1 1 + o - 2 2 o + - 2 2 + - o 2 2 + o - " + }, + { + "local_env": "Pnma\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [O][Co]\nO (4c) [O][Co]\nCo (4c) [O][Co]([O])([O])[O]\nO (8d) [O][Co]", + "composition": "Ba8Co4O16", + "cif_symmetrized": "data_Ba2CoO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.7\n_cell_length_b 5.96\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ba2CoO4\n_chemical_formula_sum 'Ba8 Co4 O16'\n_cell_volume 489.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.01 0.25 0.81 1.0\n Ba Ba1 4 0.15 0.75 0.57 1.0\n Co Co2 4 0.22 0.75 0.92 1.0\n O O3 8 0.19 0.0 0.35 1.0\n O O4 4 0.01 0.25 0.08 1.0\n O O5 4 0.19 0.25 0.58 1.0\n", + "cif_p1": "data_Ba2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 7.7\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CoO4\n_chemical_formula_sum 'Ba8 Co4 O16'\n_cell_volume 489.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.25 0.35 0.93 1.0\n Ba Ba21 1 0.75 0.65 0.07 1.0\n Ba Ba22 1 0.25 0.85 0.57 1.0\n Ba Ba23 1 0.75 0.15 0.43 1.0\n Ba Ba24 1 0.25 0.51 0.31 1.0\n Ba Ba25 1 0.75 0.49 0.69 1.0\n Ba Ba26 1 0.25 0.01 0.19 1.0\n Ba Ba27 1 0.75 0.99 0.81 1.0\n Co Co16 1 0.25 0.78 0.92 1.0\n Co Co17 1 0.75 0.22 0.08 1.0\n Co Co18 1 0.25 0.28 0.58 1.0\n Co Co19 1 0.75 0.72 0.42 1.0\n O O0 1 0.0 0.19 0.65 1.0\n O O1 1 0.5 0.81 0.35 1.0\n O O2 1 0.5 0.69 0.85 1.0\n O O3 1 1.0 0.31 0.15 1.0\n O O4 1 1.0 0.81 0.35 1.0\n O O5 1 0.5 0.19 0.65 1.0\n O O6 1 0.5 0.31 0.15 1.0\n O O7 1 0.0 0.69 0.85 1.0\n O O8 1 0.25 0.69 0.08 1.0\n O O9 1 0.75 0.31 0.92 1.0\n O O10 1 0.25 0.19 0.42 1.0\n O O11 1 0.75 0.81 0.58 1.0\n O O12 1 0.75 0.49 0.42 1.0\n O O13 1 0.25 0.51 0.58 1.0\n O O14 1 0.75 0.99 0.08 1.0\n O O15 1 0.25 0.01 0.92 1.0\n", + "zmatrix": "Ba\nBa 1 9.8\nBa 1 5.4 2 36\nBa 2 5.4 1 36 3 -180\nBa 3 3.9 2 38 4 -57\nBa 4 3.9 1 38 3 57\nBa 4 4.0 5 58 2 -100\nBa 3 4.0 6 58 1 100\nCo 1 3.3 8 33 3 -74\nCo 2 3.3 7 33 4 74\nCo 5 3.4 4 54 6 -60\nCo 6 3.4 3 54 5 60\nO 11 1.8 1 69 5 -119\nO 12 1.8 3 52 5 58\nO 9 1.8 6 13 8 -45\nO 10 1.8 2 67 4 -63\nO 12 1.8 14 110 2 57\nO 11 1.8 4 52 6 -58\nO 10 1.8 5 13 7 45\nO 9 1.8 15 110 1 -53\nO 5 2.8 2 48 19 -107\nO 6 2.8 1 48 15 107\nO 11 1.8 5 53 7 0\nO 12 1.8 6 53 8 0\nO 12 1.8 4 2 6 180\nO 11 1.8 3 2 5 180\nO 2 2.6 14 67 17 -79\nO 1 2.6 13 67 18 -79", + "mbid": "mb-log-kvrh-07417", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O 5.96 7.7 10.66 90 90 90", + "crystal_text_llm": "6.0 7.7 10.7\n90 90 90\nBa\n0.25 0.35 0.93\nBa\n0.75 0.65 0.07\nBa\n0.25 0.85 0.57\nBa\n0.75 0.15 0.43\nBa\n0.25 0.51 0.31\nBa\n0.75 0.49 0.69\nBa\n0.25 0.01 0.19\nBa\n0.75 0.99 0.81\nCo\n0.25 0.78 0.92\nCo\n0.75 0.22 0.08\nCo\n0.25 0.28 0.58\nCo\n0.75 0.72 0.42\nO\n0.00 0.19 0.65\nO\n0.50 0.81 0.35\nO\n0.50 0.69 0.85\nO\n1.00 0.31 0.15\nO\n1.00 0.81 0.35\nO\n0.50 0.19 0.65\nO\n0.50 0.31 0.15\nO\n0.00 0.69 0.85\nO\n0.25 0.69 0.08\nO\n0.75 0.31 0.92\nO\n0.25 0.19 0.42\nO\n0.75 0.81 0.58\nO\n0.75 0.49 0.42\nO\n0.25 0.51 0.58\nO\n0.75 0.99 0.08\nO\n0.25 0.01 0.92", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O 0 21 - o o 0 21 o o o 0 15 - o + 0 19 o o o 0 27 o o o 0 18 o o + 0 14 o o o 0 8 o o o 0 20 o o + 1 18 o o o 1 14 o o - 1 20 o o o 1 20 + o o 1 21 o o - 1 15 o o o 1 9 o o o 1 19 + o - 1 26 o o o 2 16 - o o 2 23 - o o 2 23 o o o 2 12 o + o 2 13 o o o 2 25 o o o 2 22 o + o 2 17 o + o 2 10 o + o 3 13 o - o 3 22 o o o 3 22 + o o 3 17 o o o 3 16 o - o 3 11 o - o 3 23 o - o 3 24 o o o 3 12 + o o 4 15 - o o 4 24 - o o 4 24 o o o 4 16 - o o 4 18 o o o 4 25 o o o 4 22 o o o 4 20 o o o 4 13 o o o 5 17 o o o 5 25 o o o 5 25 + o o 5 14 o o o 5 12 + o o 5 21 o o o 5 24 o o o 5 23 o o o 5 19 + o o 6 26 - - o 6 26 o - o 6 16 - - o 6 15 - o o 6 27 o o - 6 20 o - o 6 13 o - o 6 18 o o o 6 22 o o o 7 14 o o o 7 17 o + o 7 27 o + o 7 27 + + o 7 23 o o o 7 19 + o o 7 12 + + o 7 21 o + o 7 26 o o + 8 19 o o o 8 14 o o o 8 20 o o + 8 27 o + o 9 18 o o o 9 26 o - o 9 21 o o - 9 15 o o o 10 12 o o o 10 22 o o o 10 17 o o o 10 25 o o o 11 13 o o o 11 24 o o o 11 16 o o o 11 23 o o o " + }, + { + "local_env": "P6_3/mmc\nGe (2c) [Fe]1234[Fe]567[Ge@]84[Fe]495[Fe@]56[Fe@]63[Fe@]31[Fe@]12[Fe@]74[Fe@@]21[Fe@@]13[Fe@]56[Fe]8921\nFe (6h) [Fe@@]123[Fe@@]45[Ge@@]61[Fe]178[Ge@]95[Fe]5%10%11[Ge@@]24[Fe]245[Ge@]53[Fe]361[Fe]125[Fe]79%10[Fe]8%11431", + "composition": "Fe6Ge2", + "cif_symmetrized": "data_Fe3Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe3Ge\n_chemical_formula_sum 'Fe6 Ge2'\n_cell_volume 96.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.16 0.33 0.75 1.0\n Ge Ge1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 120.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ge\n_chemical_formula_sum 'Fe6 Ge2'\n_cell_volume 96.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.16 0.33 1.0\n Fe Fe1 1 0.75 0.16 0.84 1.0\n Fe Fe2 1 0.75 0.67 0.84 1.0\n Fe Fe3 1 0.25 0.84 0.67 1.0\n Fe Fe4 1 0.25 0.84 0.16 1.0\n Fe Fe5 1 0.25 0.33 0.16 1.0\n Ge Ge6 1 0.75 0.67 0.33 1.0\n Ge Ge7 1 0.25 0.33 0.67 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 60\nFe 3 2.6 1 90 2 -125\nFe 4 2.6 1 89 3 134\nFe 1 2.6 4 46 5 -46\nGe 1 2.6 3 59 6 55\nGe 4 2.6 6 59 1 -55", + "mbid": "mb-log-kvrh-07418", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Ge Ge 4.22 5.15 5.15 120 90 90", + "crystal_text_llm": "4.2 5.1 5.1\n120 90 90\nFe\n0.75 0.16 0.33\nFe\n0.75 0.16 0.84\nFe\n0.75 0.67 0.84\nFe\n0.25 0.84 0.67\nFe\n0.25 0.84 0.16\nFe\n0.25 0.33 0.16\nGe\n0.75 0.67 0.33\nGe\n0.25 0.33 0.67", + "slices": "Fe Fe Fe Fe Fe Fe Ge Ge 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 2 o - - 0 2 o o o 0 6 o - o 0 6 o o o 0 1 o o - 0 1 o o o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 6 o - o 1 6 o o + 1 2 o - o 1 2 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 + o o 2 4 o o + 2 4 + o + 2 6 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + + 3 4 o o o 3 4 o o + 3 7 o o o 3 7 o + o 4 6 - o o 4 6 o o o 4 7 o o - 4 7 o + o 4 5 o o o 4 5 o + o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P-3m1\nSe (1b) [Mg][Se][Mg].[Mg].[Mg].[Mg].[Mg]\nSe (2d) [Al][Se][Al].[Al]\nSe (2d) [Mg][Se][Al].[Mg].[Mg]\nAl (2d) [Se][Al]([Se])([Se])[Se]\nMg (2d) [Se][Mg][Se].[Se].[Se].[Se].[Se]", + "composition": "Al2Mg2Se5", + "cif_symmetrized": "data_Mg2Al2Se5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 16.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg2Al2Se5\n_chemical_formula_sum 'Mg2 Al2 Se5'\n_cell_volume 219.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.6 1.0\n Al Al1 2 0.33 0.67 0.18 1.0\n Se Se2 2 0.33 0.67 0.32 1.0\n Se Se3 2 0.33 0.67 0.89 1.0\n Se Se4 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2Al2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 16.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Al2Se5\n_chemical_formula_sum 'Mg2 Al2 Se5'\n_cell_volume 219.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.6 1.0\n Mg Mg1 1 0.67 0.33 0.4 1.0\n Al Al2 1 0.33 0.67 0.18 1.0\n Al Al3 1 0.67 0.33 0.82 1.0\n Se Se4 1 0.67 0.33 0.11 1.0\n Se Se5 1 0.33 0.67 0.89 1.0\n Se Se6 1 0.67 0.33 0.68 1.0\n Se Se7 1 0.33 0.67 0.32 1.0\n Se Se8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 3.9\nAl 2 4.4 1 114\nAl 1 4.4 2 114 3 180\nSe 3 2.5 2 84 1 180\nSe 4 2.5 1 84 2 180\nSe 4 2.3 1 31 6 180\nSe 3 2.3 2 31 5 180\nSe 1 2.8 2 45 8 90", + "mbid": "mb-log-kvrh-07420", + "atom_sequences": "Mg Mg Al Al Se Se Se Se Se", + "atom_sequences_plusplus": "Mg Mg Al Al Se Se Se Se Se 3.92 3.92 16.5 90 90 120", + "crystal_text_llm": "3.9 3.9 16.5\n90 90 119\nMg\n0.33 0.67 0.60\nMg\n0.67 0.33 0.40\nAl\n0.33 0.67 0.18\nAl\n0.67 0.33 0.82\nSe\n0.67 0.33 0.11\nSe\n0.33 0.67 0.89\nSe\n0.67 0.33 0.68\nSe\n0.33 0.67 0.32\nSe\n0.00 0.00 0.50", + "slices": "Mg Mg Al Al Se Se Se Se Se 0 6 - o o 0 6 o o o 0 6 o + o 0 8 o + o 0 8 o o o 0 8 + + o 1 8 o o o 1 8 + o o 1 8 + + o 1 7 o o o 1 7 o - o 1 7 + o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 6 o o o " + }, + { + "local_env": "P-62m\nBa (1b) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nBa (2c) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nI (3f) I[Ba]I.I[Ba].I[Ba].I[Ba].[I].[I].[I].[I]\nI (3g) I[Ba]I.I[Ba]I.I[Ba].I[Ba].[I].[Ba]", + "composition": "Ba3I6", + "cif_symmetrized": "data_BaI2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 9.28\n_cell_length_b 9.28\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.33 0.67 0.0 1.0\n Ba Ba1 1 0.0 0.0 0.5 1.0\n I I2 3 0.0 0.26 0.0 1.0\n I I3 3 0.0 0.59 0.5 1.0\n", + "cif_p1": "data_BaI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.28\n_cell_length_b 9.28\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.5 1.0\n Ba Ba1 1 0.67 0.33 0.0 1.0\n Ba Ba2 1 0.33 0.67 0.0 1.0\n I I3 1 0.59 0.0 0.5 1.0\n I I4 1 0.0 0.26 0.0 1.0\n I I5 1 0.26 0.0 0.0 1.0\n I I6 1 0.0 0.59 0.5 1.0\n I I7 1 0.41 0.41 0.5 1.0\n I I8 1 0.74 0.74 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 6.0\nBa 2 5.4 1 63\nI 2 3.8 1 64 3 157\nI 3 3.5 1 32 2 115\nI 2 3.5 1 32 4 88\nI 3 3.8 5 67 1 -77\nI 1 3.8 3 39 2 52\nI 2 3.5 3 40 8 -108", + "mbid": "mb-log-kvrh-07422", + "atom_sequences": "Ba Ba Ba I I I I I I", + "atom_sequences_plusplus": "Ba Ba Ba I I I I I I 9.28 9.28 5.26 90 90 120", + "crystal_text_llm": "9.3 9.3 5.3\n90 90 120\nBa\n0.00 0.00 0.50\nBa\n0.67 0.33 0.00\nBa\n0.33 0.67 0.00\nI\n0.59 0.00 0.50\nI\n0.00 0.26 0.00\nI\n0.26 0.00 0.00\nI\n0.00 0.59 0.50\nI\n0.41 0.41 0.50\nI\n0.74 0.74 0.00", + "slices": "Ba Ba Ba I I I I I I 0 8 - - o 0 8 - - + 0 4 o o o 0 4 o o + 0 3 - o o 0 6 o - o 0 5 o o o 0 5 o o + 0 7 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 8 o o o 1 3 o o - 1 3 o o o 1 4 + o o 1 6 + o - 1 6 + o o 2 6 o o - 2 6 o o o 2 4 o o o 2 5 o + o 2 7 o o - 2 7 o o o 2 3 o + - 2 3 o + o 2 8 o o o 3 5 o o o 3 5 o o + 3 8 o - o 3 8 o - + 3 4 + o o 3 4 + o + 4 6 o o - 4 6 o o o 4 5 o o o 4 8 - - o 4 7 o o - 4 7 o o o 5 6 o - - 5 6 o - o 5 8 - - o 5 7 o o - 5 7 o o o 6 8 - o o 6 8 - o + 7 8 o o o 7 8 o o + " + }, + { + "local_env": "Pbcn\nZn (4c) F[Zn](F)(F)(F)(F)F\nF (8d) F[Zn].F[Zn].[Zn]", + "composition": "F8Zn4", + "cif_symmetrized": "data_ZnF2\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 4.76\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn4 F8'\n_cell_volume 144.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.16 0.75 1.0\n F F1 8 0.23 0.11 0.42 1.0\n", + "cif_p1": "data_ZnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.25\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn4 F8'\n_cell_volume 144.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.75 0.34 1.0\n Zn Zn9 1 0.0 0.25 0.16 1.0\n Zn Zn10 1 0.5 0.25 0.66 1.0\n Zn Zn11 1 0.0 0.75 0.84 1.0\n F F0 1 0.73 0.08 0.39 1.0\n F F1 1 0.23 0.92 0.11 1.0\n F F2 1 0.77 0.58 0.11 1.0\n F F3 1 0.27 0.42 0.39 1.0\n F F4 1 0.73 0.58 0.61 1.0\n F F5 1 0.23 0.42 0.89 1.0\n F F6 1 0.77 0.08 0.89 1.0\n F F7 1 0.27 0.92 0.61 1.0\n", + "zmatrix": "Zn\nZn 1 3.7\nZn 1 3.2 2 65\nZn 3 3.7 1 65 2 -89\nF 3 2.1 1 85 2 76\nF 1 2.0 2 74 4 -99\nF 1 2.0 5 56 6 -73\nF 2 2.0 1 26 3 14\nF 3 2.1 1 41 8 180\nF 3 2.0 4 26 8 -150\nF 3 2.0 5 88 9 -97\nF 4 2.0 1 26 9 105", + "mbid": "mb-log-kvrh-07423", + "atom_sequences": "Zn Zn Zn Zn F F F F F F F F", + "atom_sequences_plusplus": "Zn Zn Zn Zn F F F F F F F F 4.76 5.25 5.78 90 90 90", + "crystal_text_llm": "4.8 5.2 5.8\n90 90 90\nZn\n0.50 0.75 0.34\nZn\n0.00 0.25 0.16\nZn\n0.50 0.25 0.66\nZn\n0.00 0.75 0.84\nF\n0.73 0.08 0.39\nF\n0.23 0.92 0.11\nF\n0.77 0.58 0.11\nF\n0.27 0.42 0.39\nF\n0.73 0.58 0.61\nF\n0.23 0.42 0.89\nF\n0.77 0.08 0.89\nF\n0.27 0.92 0.61", + "slices": "Zn Zn Zn Zn F F F F F F F F 0 7 o o o 0 5 o o o 0 11 o o o 0 6 o o o 0 8 o o o 0 4 o + o 1 10 - o - 1 4 - o o 1 6 - o o 1 5 o - o 1 9 o o - 1 7 o o o 2 11 o - o 2 7 o o o 2 9 o o o 2 4 o o o 2 10 o o o 2 8 o o o 3 8 - o o 3 6 - o + 3 10 - + o 3 9 o o o 3 11 o o o 3 5 o o + " + }, + { + "local_env": "Cmcm\nFe (2c) B12B3[Fe]4562B1[Fe@@]12[Fe@@]73[B@@]31[Fe@@]17B6B4B5[Fe@@]231\nB (2c) [Fe@]123[Fe]456[Fe]781[Fe]192[Fe]234[B@@]31[B@]15[Fe]467[B@]83[Fe]9214", + "composition": "B2Fe2", + "cif_symmetrized": "data_FeB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.89\n_cell_length_b 7.51\n_cell_length_c 2.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 64.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.14 0.75 1.0\n B B1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 2.96\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 68.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe2 B2'\n_cell_volume 32.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.14 0.75 0.72 1.0\n Fe Fe1 1 0.86 0.25 0.28 1.0\n B B2 1 0.43 0.75 0.14 1.0\n B B3 1 0.57 0.25 0.86 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nB 2 2.1 1 53\nB 1 2.1 2 53 3 180", + "mbid": "mb-log-kvrh-07431", + "atom_sequences": "Fe Fe B B", + "atom_sequences_plusplus": "Fe Fe B B 2.89 2.96 4.02 90 68 90", + "crystal_text_llm": "2.9 3.0 4.0\n90 68 90\nFe\n0.14 0.75 0.72\nFe\n0.86 0.25 0.28\nB\n0.43 0.75 0.14\nB\n0.57 0.25 0.86", + "slices": "Fe Fe B B 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "P6_3mc\nP (2b) [In][P]([In])([In])[In]\nIn (2b) [P][In]([P])[P].[P]", + "composition": "In2P2", + "cif_symmetrized": "data_InP\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.33 0.67 0.0 1.0\n P P1 2 0.33 0.67 0.37 1.0\n", + "cif_p1": "data_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.33 0.67 0.5 1.0\n P P2 1 0.0 0.0 0.37 1.0\n P P3 1 0.33 0.67 0.87 1.0\n", + "zmatrix": "In\nIn 1 4.2\nP 2 2.6 1 35\nP 2 2.6 3 110 1 180", + "mbid": "mb-log-kvrh-07437", + "atom_sequences": "In In P P", + "atom_sequences_plusplus": "In In P P 4.21 4.21 6.9 90 90 120", + "crystal_text_llm": "4.2 4.2 6.9\n90 90 119\nIn\n0.00 0.00 0.00\nIn\n0.33 0.67 0.50\nP\n0.00 0.00 0.37\nP\n0.33 0.67 0.87", + "slices": "In In P P 0 3 - - - 0 3 o - - 0 3 o o - 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + + o 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Fe][Fe]", + "composition": "Cl6Cs2Fe2", + "cif_symmetrized": "data_CsFeCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsFeCl3\n_chemical_formula_sum 'Cs2 Fe2 Cl6'\n_cell_volume 284.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.15 0.31 0.25 1.0\n", + "cif_p1": "data_CsFeCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsFeCl3\n_chemical_formula_sum 'Cs2 Fe2 Cl6'\n_cell_volume 284.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.33 0.67 0.75 1.0\n Cs Cs9 1 0.67 0.33 0.25 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Fe Fe7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.15 0.31 0.25 1.0\n Cl Cl1 1 0.85 0.15 0.75 1.0\n Cl Cl2 1 0.31 0.15 0.75 1.0\n Cl Cl3 1 0.69 0.85 0.25 1.0\n Cl Cl4 1 0.15 0.85 0.25 1.0\n Cl Cl5 1 0.85 0.69 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.2\nFe 2 4.6 1 78\nFe 3 2.9 1 45 2 98\nCl 4 2.5 3 54 1 0\nCl 2 3.7 4 93 5 154\nCl 4 2.5 5 91 2 44\nCl 1 3.7 2 46 5 -97\nCl 1 3.7 5 65 8 73\nCl 8 3.5 2 61 1 59", + "mbid": "mb-log-kvrh-07440", + "atom_sequences": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl 7.5 7.5 5.85 90 90 120", + "crystal_text_llm": "7.5 7.5 5.8\n90 90 119\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nCl\n0.15 0.31 0.25\nCl\n0.85 0.15 0.75\nCl\n0.31 0.15 0.75\nCl\n0.69 0.85 0.25\nCl\n0.15 0.85 0.25\nCl\n0.85 0.69 0.75", + "slices": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl 0 4 o o o 0 4 o o + 0 5 - o o 0 5 o + o 0 8 o o o 0 8 o o + 0 6 o + o 0 6 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 7 o o + 1 6 o o - 1 6 o o o 1 4 o o o 1 4 + o o 1 8 o - o 1 8 + o o 1 7 o o o 1 7 o - o 1 5 o o - 1 5 o o o 1 9 o o - 1 9 o o o 2 7 - - o 2 5 - o - 2 4 o o o 2 9 - - - 2 8 o - o 2 6 o o - 2 3 o o - 2 3 o o o 3 7 - - o 3 4 o o o 3 5 - o o 3 8 o - o 3 9 - - o 3 6 o o o " + }, + { + "local_env": "P-1\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nNi (1c) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Li][Ni][Ni]O[Ni].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Ni]O[Ni]([Ni])[Li].[Li][Li]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li][Ni]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "Li5Ni5O10", + "cif_symmetrized": "data_LiNiO2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.99\n_cell_length_b 5.81\n_cell_length_c 6.51\n_cell_angle_alpha 102.98\n_cell_angle_beta 97.64\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li5 Ni5 O10'\n_cell_volume 173.24\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.2 0.4 0.4 1.0\n Li Li1 2 0.4 0.8 0.8 1.0\n Li Li2 1 0.0 0.0 0.0 1.0\n Ni Ni3 2 0.2 0.9 0.4 1.0\n Ni Ni4 2 0.4 0.3 0.8 1.0\n Ni Ni5 1 0.0 0.5 0.0 1.0\n O O6 2 0.09 0.96 0.68 1.0\n O O7 2 0.09 0.45 0.72 1.0\n O O8 2 0.28 0.82 0.1 1.0\n O O9 2 0.28 0.36 0.09 1.0\n O O10 2 0.49 0.77 0.5 1.0\n", + "cif_p1": "data_LiNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 5.81\n_cell_length_c 6.51\n_cell_angle_alpha 102.98\n_cell_angle_beta 97.64\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li5 Ni5 O10'\n_cell_volume 173.24\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.4 0.4 1.0\n Li Li1 1 0.4 0.8 0.8 1.0\n Li Li2 1 0.6 0.2 0.2 1.0\n Li Li3 1 0.8 0.6 0.6 1.0\n Li Li4 1 1.0 0.0 0.0 1.0\n Ni Ni5 1 0.6 0.7 0.2 1.0\n Ni Ni6 1 0.8 0.1 0.6 1.0\n Ni Ni7 1 0.0 0.5 1.0 1.0\n Ni Ni8 1 0.2 0.9 0.4 1.0\n Ni Ni9 1 0.4 0.3 0.8 1.0\n O O10 1 0.11 0.95 0.68 1.0\n O O11 1 0.11 0.44 0.72 1.0\n O O12 1 0.29 0.85 0.12 1.0\n O O13 1 0.29 0.36 0.08 1.0\n O O14 1 0.48 0.76 0.49 1.0\n O O15 1 0.48 0.22 0.5 1.0\n O O16 1 0.71 0.63 0.9 1.0\n O O17 1 0.69 0.17 0.9 1.0\n O O18 1 0.92 0.58 0.3 1.0\n O O19 1 0.92 0.04 0.31 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 2.9 2 120\nLi 2 2.9 1 61 3 0\nLi 3 2.9 4 119 1 180\nNi 4 2.9 1 60 3 71\nNi 3 2.9 4 60 1 -108\nNi 2 2.9 1 90 4 -126\nNi 6 2.9 2 45 1 90\nNi 8 2.9 7 0 1 88\nO 9 1.9 2 46 1 125\nO 10 1.9 8 43 2 -56\nO 9 1.9 6 44 1 -124\nO 6 2.1 3 47 1 -59\nO 9 1.9 6 45 2 1\nO 10 2.0 7 44 1 6\nO 10 2.0 4 44 2 -60\nO 10 1.9 7 45 17 -86\nO 6 2.0 4 47 3 -61\nO 7 2.0 5 4 3 173", + "mbid": "mb-log-kvrh-07442", + "atom_sequences": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O 4.99 5.81 6.51 102 97 105", + "crystal_text_llm": "5.0 5.8 6.5\n102 97 105\nLi\n0.20 0.40 0.40\nLi\n0.40 0.80 0.80\nLi\n0.60 0.20 0.20\nLi\n0.80 0.60 0.60\nLi\n1.00 0.00 0.00\nNi\n0.60 0.70 0.20\nNi\n0.80 0.10 0.60\nNi\n0.00 0.50 1.00\nNi\n0.20 0.90 0.40\nNi\n0.40 0.30 0.80\nO\n0.11 0.95 0.68\nO\n0.11 0.44 0.72\nO\n0.29 0.85 0.12\nO\n0.29 0.36 0.08\nO\n0.48 0.76 0.49\nO\n0.48 0.22 0.50\nO\n0.71 0.63 0.90\nO\n0.69 0.17 0.90\nO\n0.92 0.58 0.30\nO\n0.92 0.04 0.31", + "slices": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O 0 19 - o o 0 18 - o o 0 11 o o o 0 13 o o o 0 15 o o o 0 14 o o o 1 11 o o o 1 10 o o o 1 12 o o + 1 14 o o o 1 16 o o o 1 17 o + o 2 12 o - o 2 13 o o o 2 15 o o o 2 17 o o - 2 19 o o o 2 18 o o o 3 15 o o o 3 14 o o o 3 16 o o o 3 18 o o o 3 11 + o o 3 10 + o o 4 16 o - - 4 17 o o - 4 19 o o o 4 10 + - - 4 12 + - o 4 13 + o o 5 13 o o o 5 12 o o o 5 14 o o o 5 16 o o - 5 18 o o o 5 19 o + o 6 14 o - o 6 15 o o o 6 17 o o o 6 19 o o o 6 10 + - o 6 11 + o o 7 17 - o o 7 16 - o o 7 18 - o + 7 11 o o o 7 13 o o + 7 12 o o + 8 18 - o o 8 19 - + o 8 10 o o o 8 12 o o o 8 14 o o o 8 15 o + o 9 10 o - o 9 11 o o o 9 13 o o + 9 15 o o o 9 17 o o o 9 16 o o o " + }, + { + "local_env": "I4_1/amd\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nO (4e) [Ti]1O[Ti]O[Ti]O1", + "composition": "O4Ti2", + "cif_symmetrized": "data_TiO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 9.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 140.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n O O1 8 0.0 0.0 0.21 1.0\n", + "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 5.57\n_cell_angle_alpha 109.97\n_cell_angle_beta 109.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 70.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.75 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 1 0.46 0.96 0.91 1.0\n O O3 1 0.79 0.79 0.59 1.0\n O O4 1 0.04 0.54 0.09 1.0\n O O5 1 0.21 0.21 0.41 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nO 1 2.0 2 142\nO 1 1.9 3 77 2 -90\nO 2 1.9 1 39 4 -98\nO 1 1.9 2 39 5 180", + "mbid": "mb-log-kvrh-07459", + "atom_sequences": "Ti Ti O O O O", + "atom_sequences_plusplus": "Ti Ti O O O O 3.8 3.8 5.57 109 109 90", + "crystal_text_llm": "3.8 3.8 5.6\n109 109 90\nTi\n0.25 0.75 0.50\nTi\n0.00 0.00 0.00\nO\n0.46 0.96 0.91\nO\n0.79 0.79 0.59\nO\n0.04 0.54 0.09\nO\n0.21 0.21 0.41", + "slices": "Ti Ti O O O O 0 4 o o o 0 5 o + o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o o o 1 3 - - - 1 2 - - - 1 2 o - - 1 4 o o o 1 4 o - o 1 5 o o o " + }, + { + "local_env": "Pa-3\nRu (4a) [Te][Ru]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ru][Te][Ru].[Ru].[Te]", + "composition": "Ru4Te8", + "cif_symmetrized": "data_Te2Ru\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Ru\n_chemical_formula_sum 'Te8 Ru4'\n_cell_volume 270.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Ru Ru1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ru\n_chemical_formula_sum 'Te8 Ru4'\n_cell_volume 270.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Te Te8 1 0.63 0.63 0.63 1.0\n Te Te9 1 0.87 0.37 0.13 1.0\n Te Te10 1 0.13 0.87 0.37 1.0\n Te Te11 1 0.37 0.13 0.87 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.0 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Te\nTe 1 4.0\nTe 1 4.0 2 99\nTe 1 4.0 2 99 3 -100\nTe 1 2.9 4 61 2 -50\nTe 1 3.6 4 57 3 -40\nTe 2 3.6 1 57 4 40\nTe 3 3.6 1 57 2 40\nRu 1 4.2 6 105 7 115\nRu 1 2.7 8 48 3 53\nRu 1 2.7 6 48 4 53\nRu 1 2.7 2 42 7 -62", + "mbid": "mb-log-kvrh-07462", + "atom_sequences": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru 6.47 6.47 6.47 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nTe\n0.63 0.63 0.63\nTe\n0.87 0.37 0.13\nTe\n0.13 0.87 0.37\nTe\n0.37 0.13 0.87\nRu\n0.00 0.00 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.00\nRu\n0.00 0.50 0.50", + "slices": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + " + }, + { + "local_env": "P4_12_12\nC (4a) O=C=O\nO (8b) [C]=O", + "composition": "C4O8", + "cif_symmetrized": "data_CO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C2 O4'\n_cell_volume 101.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 2 0.0 0.0 0.5 1.0\n O O1 4 0.16 0.16 0.5 1.0\n", + "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 7.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 203.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.5 0.5 0.0 1.0\n C C1 1 0.0 1.0 0.25 1.0\n C C2 1 1.0 0.0 0.75 1.0\n C C3 1 0.5 0.5 0.5 1.0\n O O4 1 0.16 0.16 0.25 1.0\n O O5 1 0.34 0.66 0.5 1.0\n O O6 1 0.66 0.34 0.0 1.0\n O O7 1 0.66 0.34 0.5 1.0\n O O8 1 0.34 0.66 1.0 1.0\n O O9 1 0.84 0.84 0.75 1.0\n O O10 1 0.16 0.16 0.75 1.0\n O O11 1 0.84 0.84 0.25 1.0\n", + "zmatrix": "C\nC 1 4.1\nC 1 6.8 2 95\nC 1 3.8 2 62 3 0\nO 1 3.1 4 52 2 -90\nO 4 1.2 2 28 5 -124\nO 1 1.2 5 90 4 90\nO 4 1.2 6 180 3 90\nO 6 3.8 4 90 8 90\nO 4 3.1 6 90 9 -52\nO 4 3.1 9 54 6 -103\nO 4 3.1 1 52 8 90", + "mbid": "mb-log-kvrh-07468", + "atom_sequences": "C C C C O O O O O O O O", + "atom_sequences_plusplus": "C C C C O O O O O O O O 5.17 5.17 7.64 90 90 90", + "crystal_text_llm": "5.2 5.2 7.6\n90 90 90\nC\n0.50 0.50 0.00\nC\n0.00 1.00 0.25\nC\n1.00 0.00 0.75\nC\n0.50 0.50 0.50\nO\n0.16 0.16 0.25\nO\n0.34 0.66 0.50\nO\n0.66 0.34 0.00\nO\n0.66 0.34 0.50\nO\n0.34 0.66 1.00\nO\n0.84 0.84 0.75\nO\n0.16 0.16 0.75\nO\n0.84 0.84 0.25", + "slices": "C C O O O O 0 3 - o o 0 4 o o o 1 5 o - - 1 2 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [V@]123[Os]4567[Os]89%101[Os]1%11%123[Os]3%1324[V]2581[Os]1458[V@@]63[Os]365[V@]%12%13[Os@@]53[V@]%10%11[Os]24([V@]791)[V@]865\nOs (1b) [V]1234[Os@@]56[V]7894[Os@]41[V]1%10%113[Os@]32[V]2%125[V]5%1313[Os@@]1%10[V]3%1084[Os]4%1125[V]2567[Os@@]93[V]1%1045[Os@@]%12%132", + "composition": "OsV", + "cif_symmetrized": "data_VOs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VOs\n_chemical_formula_sum 'V1 Os1'\n_cell_volume 27.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_VOs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOs\n_chemical_formula_sum 'V1 Os1'\n_cell_volume 27.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "V\nOs 1 2.6", + "mbid": "mb-log-kvrh-07485", + "atom_sequences": "V Os", + "atom_sequences_plusplus": "V Os 3.02 3.02 3.02 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nV\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50", + "slices": "V Os 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nMg (1a) [H].[H].[H].[H].[MgH2]\nSr (2d) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[SrH2]\nH (6i) [H].[Sr].[MgH2].[SrH2]", + "composition": "H6MgSr2", + "cif_symmetrized": "data_Sr2MgH6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr2MgH6\n_chemical_formula_sum 'Sr2 Mg1 H6'\n_cell_volume 109.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.74 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n H H2 6 0.18 0.35 0.24 1.0\n", + "cif_p1": "data_Sr2MgH6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgH6\n_chemical_formula_sum 'Sr2 Mg1 H6'\n_cell_volume 109.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.33 0.26 1.0\n Sr Sr1 1 0.33 0.67 0.74 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n H H3 1 0.82 0.65 0.76 1.0\n H H4 1 0.82 0.18 0.76 1.0\n H H5 1 0.35 0.18 0.76 1.0\n H H6 1 0.18 0.35 0.24 1.0\n H H7 1 0.18 0.82 0.24 1.0\n H H8 1 0.65 0.82 0.24 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nMg 1 3.4 2 77\nH 1 2.6 2 47 3 -166\nH 4 2.6 1 60 2 128\nH 4 2.6 5 60 1 71\nH 3 2.0 2 14 1 -83\nH 7 2.6 2 60 3 145\nH 7 2.6 8 60 2 -71", + "mbid": "mb-log-kvrh-07488", + "atom_sequences": "Sr Sr Mg H H H H H H", + "atom_sequences_plusplus": "Sr Sr Mg H H H H H H 5.49 5.49 4.21 90 90 120", + "crystal_text_llm": "5.5 5.5 4.2\n89 90 120\nSr\n0.67 0.33 0.26\nSr\n0.33 0.67 0.74\nMg\n0.00 0.00 0.00\nH\n0.82 0.65 0.76\nH\n0.82 0.18 0.76\nH\n0.35 0.18 0.76\nH\n0.18 0.35 0.24\nH\n0.18 0.82 0.24\nH\n0.65 0.82 0.24", + "slices": "Sr Sr Mg H H H H H H 0 5 o o - 0 5 o o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 4 - o o 1 4 o + o 1 3 - o o 1 3 o o o 1 7 o o o 1 7 o o + 1 5 o + o 1 5 o o o 1 6 o o o 1 6 o o + 1 8 o o o 1 8 o o + 2 3 - - - 2 8 - - o 2 4 - o - 2 7 o - o 2 5 o o - 2 6 o o o 3 5 o o o 3 8 o o o 3 8 o o + 3 4 o o o 3 7 + o o 3 7 + o + 4 5 o o o 4 8 o - o 4 8 o - + 4 6 + o o 4 6 + o + 5 6 o o o 5 6 o o + 5 7 o - o 5 7 o - + 6 7 o o o 6 8 o o o 7 8 o o o " + }, + { + "local_env": "P2_1/c\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nAs (4e) [As][Se][As]([Se])[Se]\nAs (4e) [Se][As]([Se])[Se]", + "composition": "As8Se12", + "cif_symmetrized": "data_As2Se3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 4.5\n_cell_length_b 10.97\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural As2Se3\n_chemical_formula_sum 'As8 Se12'\n_cell_volume 599.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.1 0.18 0.98 1.0\n As As1 4 0.38 0.2 0.26 1.0\n Se Se2 4 0.13 0.63 0.1 1.0\n Se Se3 4 0.31 0.11 0.84 1.0\n Se Se4 4 0.45 0.71 0.88 1.0\n", + "cif_p1": "data_As2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 10.97\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2Se3\n_chemical_formula_sum 'As8 Se12'\n_cell_volume 599.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.11 0.8 0.74 1.0\n As As1 1 0.39 0.3 0.76 1.0\n As As2 1 0.89 0.2 0.26 1.0\n As As3 1 0.61 0.7 0.24 1.0\n As As4 1 0.62 0.68 0.52 1.0\n As As5 1 0.88 0.18 0.98 1.0\n As As6 1 0.38 0.32 0.48 1.0\n As As7 1 0.12 0.82 0.02 1.0\n Se Se8 1 0.47 0.87 0.6 1.0\n Se Se9 1 0.03 0.37 0.9 1.0\n Se Se10 1 0.53 0.13 0.4 1.0\n Se Se11 1 0.97 0.63 0.1 1.0\n Se Se12 1 0.97 0.61 0.66 1.0\n Se Se13 1 0.53 0.11 0.84 1.0\n Se Se14 1 0.03 0.39 0.34 1.0\n Se Se15 1 0.47 0.89 0.16 1.0\n Se Se16 1 0.43 0.71 0.88 1.0\n Se Se17 1 0.07 0.21 0.62 1.0\n Se Se18 1 0.57 0.29 0.12 1.0\n Se Se19 1 0.93 0.79 0.38 1.0\n", + "zmatrix": "As\nAs 1 5.6\nAs 2 6.6 1 102\nAs 3 5.6 1 43 2 180\nAs 4 3.4 1 24 2 -46\nAs 2 3.7 5 125 1 -99\nAs 2 3.4 3 24 5 58\nAs 4 3.7 5 137 7 104\nSe 5 2.4 1 40 4 69\nSe 2 2.5 6 90 1 -62\nSe 7 2.4 3 40 2 -69\nSe 4 2.5 8 90 3 62\nSe 5 2.5 9 100 2 -60\nSe 2 2.4 6 41 10 -105\nSe 7 2.5 11 100 4 60\nSe 4 2.4 8 41 12 105\nSe 1 2.5 13 57 9 -140\nSe 2 2.5 7 47 11 -70\nSe 3 2.5 15 57 11 140\nSe 4 2.5 5 47 9 70", + "mbid": "mb-log-kvrh-07495", + "atom_sequences": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se 4.5 10.97 12.14 90 90 90", + "crystal_text_llm": "4.5 11.0 12.1\n90 90 90\nAs\n0.11 0.80 0.74\nAs\n0.39 0.30 0.76\nAs\n0.89 0.20 0.26\nAs\n0.61 0.70 0.24\nAs\n0.62 0.68 0.52\nAs\n0.88 0.18 0.98\nAs\n0.38 0.32 0.48\nAs\n0.12 0.82 0.02\nSe\n0.47 0.87 0.60\nSe\n0.03 0.37 0.90\nSe\n0.53 0.13 0.40\nSe\n0.97 0.63 0.10\nSe\n0.97 0.61 0.66\nSe\n0.53 0.11 0.84\nSe\n0.03 0.39 0.34\nSe\n0.47 0.89 0.16\nSe\n0.43 0.71 0.88\nSe\n0.07 0.21 0.62\nSe\n0.57 0.29 0.12\nSe\n0.93 0.79 0.38", + "slices": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se 0 12 - o o 0 16 o o o 0 8 o o o 1 17 o o o 1 9 o o o 1 13 o o o 2 10 o o o 2 18 o o o 2 14 + o o 3 15 o o o 3 11 o o o 3 19 o o o 4 8 o o o 4 12 o o o 4 19 o o o 5 13 o o o 5 18 o o + 5 9 + o o 6 17 o o o 6 14 o o o 6 10 o o o 7 11 - o o 7 16 o o - 7 15 o o o " + }, + { + "local_env": "Pmna\nCu (2b) [O][Cu]([O])([O])[O]\nPt (2d) [O][Pt]([O])([O])[O]\nO (4g) [Cu]O[Cu].[Pt].[Pt]", + "composition": "Cu2O4Pt2", + "cif_symmetrized": "data_CuPtO2\n_symmetry_space_group_name_H-M Pmna\n_cell_length_a 5.29\n_cell_length_b 4.3\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 53\n_chemical_formula_structural CuPtO2\n_chemical_formula_sum 'Cu2 Pt2 O4'\n_cell_volume 98.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.5 1.0\n Pt Pt1 2 0.0 0.5 0.0 1.0\n O O2 4 0.25 0.24 0.75 1.0\n", + "cif_p1": "data_CuPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.29\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPtO2\n_chemical_formula_sum 'Cu2 Pt2 O4'\n_cell_volume 98.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.0 0.0 1.0\n O O4 1 0.76 0.75 0.25 1.0\n O O5 1 0.76 0.25 0.25 1.0\n O O6 1 0.24 0.75 0.75 1.0\n O O7 1 0.24 0.25 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 3.4\nPt 2 3.0 1 63\nPt 1 3.0 2 63 3 -76\nO 3 2.0 2 91 4 100\nO 3 2.0 4 33 5 -56\nO 3 2.0 5 99 2 -89\nO 1 2.0 3 33 7 -56", + "mbid": "mb-log-kvrh-07504", + "atom_sequences": "Cu Cu Pt Pt O O O O", + "atom_sequences_plusplus": "Cu Cu Pt Pt O O O O 4.3 5.29 4.31 90 90 90", + "crystal_text_llm": "4.3 5.3 4.3\n90 90 90\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nPt\n0.50 0.50 0.50\nPt\n0.50 0.00 0.00\nO\n0.76 0.75 0.25\nO\n0.76 0.25 0.25\nO\n0.24 0.75 0.75\nO\n0.24 0.25 0.75", + "slices": "Cu Cu Pt Pt O O O O 0 4 - - o 0 5 - o o 0 6 o - o 0 7 o o o 1 5 - o o 1 4 - o o 1 7 o o - 1 6 o o - 2 7 o o o 2 6 o o o 2 5 o o o 2 4 o o o 3 6 o - - 3 7 o o - 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P-1\nLi (2i) [Li]O[Li].[Li][O].[O].[O]\nO (2i) [Li]O[Li].[Mn][Mn].[Li]\nK (2i) [Li]O[Mn]O[Mn].[K]O[Mn]O[K].[Li]O[Li].[O][K].[O].[K]\nO (2i) [Li][Mn]O[Mn]\nMn (2i) [O][Mn]([O])([O])[O]", + "composition": "K2Li2Mn2O4", + "cif_symmetrized": "data_KLiMnO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.2\n_cell_length_b 3.49\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural KLiMnO2\n_chemical_formula_sum 'K4 Li4 Mn4 O8'\n_cell_volume 288.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.16 0.0 0.13 1.0\n Li Li1 4 0.16 0.5 0.45 1.0\n Mn Mn2 4 0.05 0.0 0.69 1.0\n O O3 4 0.03 0.5 0.81 1.0\n O O4 4 0.16 0.0 0.56 1.0\n", + "cif_p1": "data_KLiMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 5.87\n_cell_length_c 7.68\n_cell_angle_alpha 76.88\n_cell_angle_beta 76.87\n_cell_angle_gamma 72.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiMnO2\n_chemical_formula_sum 'K2 Li2 Mn2 O4'\n_cell_volume 144.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.16 0.31 0.37 1.0\n K K1 1 0.84 0.69 0.63 1.0\n Li Li2 1 0.34 0.38 0.95 1.0\n Li Li3 1 0.66 0.62 0.05 1.0\n Mn Mn4 1 0.95 0.9 0.19 1.0\n Mn Mn5 1 0.05 0.1 0.81 1.0\n O O6 1 0.53 0.24 0.69 1.0\n O O7 1 0.16 0.74 0.94 1.0\n O O8 1 0.84 0.26 0.06 1.0\n O O9 1 0.47 0.76 0.31 1.0\n", + "zmatrix": "K\nK 1 4.7\nLi 2 3.2 1 71\nLi 1 3.2 2 71 3 -180\nMn 4 2.7 2 43 1 167\nMn 3 2.7 1 43 2 -167\nO 6 2.1 3 53 1 36\nO 3 2.0 2 64 7 -145\nO 4 2.0 1 64 5 126\nO 5 2.1 4 53 2 -36", + "mbid": "mb-log-kvrh-07505", + "atom_sequences": "K K Li Li Mn Mn O O O O", + "atom_sequences_plusplus": "K K Li Li Mn Mn O O O O 3.49 5.87 7.68 76 76 72", + "crystal_text_llm": "3.5 5.9 7.7\n76 76 72\nK\n0.16 0.31 0.37\nK\n0.84 0.69 0.63\nLi\n0.34 0.38 0.95\nLi\n0.66 0.62 0.05\nMn\n0.95 0.90 0.19\nMn\n0.05 0.10 0.81\nO\n0.53 0.24 0.69\nO\n0.16 0.74 0.94\nO\n0.84 0.26 0.06\nO\n0.47 0.76 0.31", + "slices": "K K Li Li Mn Mn O O O O 0 8 - o o 0 8 o o o 0 4 - - o 0 4 o - o 0 4 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 9 - o o 0 9 o - o 0 9 o o o 0 3 - o o 0 3 o o o 0 0 + o o 0 1 - o o 0 7 o o - 0 2 o o - 1 6 o o o 1 6 o + o 1 6 + o o 1 5 + o o 1 5 o + o 1 5 + + o 1 8 o o + 1 3 o o + 1 2 o o o 1 2 + o o 1 9 o o o 1 9 + o o 1 1 + o o 1 7 o o o 1 7 + o o 1 4 o o o 2 8 - o + 2 8 o o + 2 7 o o o 2 6 o o o 3 7 o o - 3 7 + o - 3 9 o o o 3 8 o o o 4 9 o o o 4 9 + o o 4 7 + o - 4 8 o + o 5 7 o - o 5 6 - o o 5 6 o o o 5 8 - o + " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Sm@]56[Cu]781[Sm@@]2([Sm@]357)[Sm@]468\nO (2d) O1[Sm]2O[Sm@]34O[Sm]1O[Sm@](O2)(O3)O4\nSm (2e) [O][Sm]([O])([O])([O])([O])[O].[O].[O]", + "composition": "CuO4Sm2", + "cif_symmetrized": "data_Sm2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm2CuO4\n_chemical_formula_sum 'Sm4 Cu2 O8'\n_cell_volume 187.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.35 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sm2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.67\n_cell_angle_alpha 107.17\n_cell_angle_beta 107.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CuO4\n_chemical_formula_sum 'Sm2 Cu1 O4'\n_cell_volume 93.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.65 0.65 0.3 1.0\n Sm Sm6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nCu 1 3.3 2 74\nO 2 2.3 1 37 3 -90\nO 1 2.3 2 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 123", + "mbid": "mb-log-kvrh-07508", + "atom_sequences": "Sm Sm Cu O O O O", + "atom_sequences_plusplus": "Sm Sm Cu O O O O 3.94 3.94 6.67 107 107 90", + "crystal_text_llm": "3.9 3.9 6.7\n107 107 89\nSm\n0.65 0.65 0.30\nSm\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sm Sm Cu O O O O 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nAu (2c) [O][Au][O]\nO (4f) [Ga]O[Ga].[Ga].[Au]", + "composition": "Au2Ga2O4", + "cif_symmetrized": "data_GaAuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural GaAuO2\n_chemical_formula_sum 'Ga2 Au2 O4'\n_cell_volume 100.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.0 1.0\n Au Au1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_GaAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAuO2\n_chemical_formula_sum 'Ga2 Au2 O4'\n_cell_volume 100.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.0 0.0 0.0 1.0\n Ga Ga5 1 0.0 0.0 0.5 1.0\n Au Au6 1 0.67 0.33 0.75 1.0\n Au Au7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.33 0.67 0.08 1.0\n O O3 1 0.67 0.33 0.58 1.0\n", + "zmatrix": "Ga\nGa 1 6.2\nAu 2 3.6 1 151\nAu 1 3.6 2 29 3 -60\nO 2 2.0 4 31 3 34\nO 3 2.1 2 151 5 130\nO 1 2.0 4 31 5 180\nO 2 2.0 3 31 5 50", + "mbid": "mb-log-kvrh-07525", + "atom_sequences": "Ga Ga Au Au O O O O", + "atom_sequences_plusplus": "Ga Ga Au Au O O O O 3.05 3.05 12.49 90 90 120", + "crystal_text_llm": "3.1 3.1 12.5\n90 90 120\nGa\n0.00 0.00 0.00\nGa\n0.00 0.00 0.50\nAu\n0.67 0.33 0.75\nAu\n0.33 0.67 0.25\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58", + "slices": "Ga Ga Au Au O O O O 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 7 o o o 2 5 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "R-3\nMn (2c) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) Cl[Mn].[Na].[Na].[Mn]", + "composition": "Cl6Mn2Na2", + "cif_symmetrized": "data_NaMnCl3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 18.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NaMnCl3\n_chemical_formula_sum 'Na6 Mn6 Cl18'\n_cell_volume 721.04\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.15 1.0\n Mn Mn1 6 0.0 0.0 0.34 1.0\n Cl Cl2 18 0.01 0.64 0.92 1.0\n", + "cif_p1": "data_NaMnCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.36\n_cell_angle_alpha 53.64\n_cell_angle_beta 53.64\n_cell_angle_gamma 53.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnCl3\n_chemical_formula_sum 'Na2 Mn2 Cl6'\n_cell_volume 240.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.85 0.85 0.85 1.0\n Na Na1 1 0.15 0.15 0.15 1.0\n Mn Mn8 1 0.66 0.66 0.66 1.0\n Mn Mn9 1 0.34 0.34 0.34 1.0\n Cl Cl2 1 0.93 0.55 0.29 1.0\n Cl Cl3 1 0.29 0.93 0.55 1.0\n Cl Cl4 1 0.45 0.71 0.07 1.0\n Cl Cl5 1 0.07 0.45 0.71 1.0\n Cl Cl6 1 0.71 0.07 0.45 1.0\n Cl Cl7 1 0.55 0.29 0.93 1.0\n", + "zmatrix": "Na\nNa 1 13.4\nMn 1 3.7 2 0\nMn 2 3.7 3 0 1 90\nCl 3 2.5 4 59 1 84\nCl 3 2.5 5 95 4 -48\nCl 4 2.5 5 49 6 71\nCl 4 2.5 7 95 6 20\nCl 4 2.5 7 95 8 -96\nCl 3 2.5 6 95 5 -96", + "mbid": "mb-log-kvrh-07528", + "atom_sequences": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl 7.36 7.36 7.36 53 53 53", + "crystal_text_llm": "7.4 7.4 7.4\n53 53 53\nNa\n0.85 0.85 0.85\nNa\n0.15 0.15 0.15\nMn\n0.66 0.66 0.66\nMn\n0.34 0.34 0.34\nCl\n0.93 0.55 0.29\nCl\n0.29 0.93 0.55\nCl\n0.45 0.71 0.07\nCl\n0.07 0.45 0.71\nCl\n0.71 0.07 0.45\nCl\n0.55 0.29 0.93", + "slices": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl 0 6 o o + 0 4 o o + 0 8 o + o 0 9 o + o 0 7 + o o 0 5 + o o 1 8 - o o 1 4 - o o 1 6 o - o 1 5 o - o 1 7 o o - 1 9 o o - 2 9 o o o 2 5 o o o 2 6 o o + 2 4 o o o 2 7 + o o 2 8 o + o 3 5 o - o 3 4 - o o 3 7 o o o 3 9 o o - 3 8 o o o 3 6 o o o " + }, + { + "local_env": "I4_1/amd\nLi (2a) [Li][S].[S].[S].[S].[S].[S]\nDy (2b) [S][Dy]([S])([S])([S])([S])[S]\nS (4e) [Li][S]([Dy])([Dy])([Dy])[Li].[Li]", + "composition": "Dy2Li2S4", + "cif_symmetrized": "data_LiDyS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiDyS2\n_chemical_formula_sum 'Li4 Dy4 S8'\n_cell_volume 329.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.0 1.0\n Dy Dy1 4 0.0 0.0 0.5 1.0\n S S2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_LiDyS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69\n_cell_length_b 10.25\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.38\n_cell_angle_gamma 41.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiDyS2\n_chemical_formula_sum 'Li2 Dy2 S4'\n_cell_volume 164.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li2 1 0.0 0.0 0.0 1.0\n Li Li3 1 0.75 0.5 0.0 1.0\n Dy Dy0 1 0.25 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.0 1.0\n S S4 1 0.0 0.5 0.49 1.0\n S S5 1 0.5 0.5 0.51 1.0\n S S6 1 0.25 0.0 0.49 1.0\n S S7 1 0.75 1.0 0.51 1.0\n", + "zmatrix": "Li\nLi 1 10.2\nDy 2 3.8 1 19\nDy 1 3.8 3 30 2 0\nS 3 2.7 2 90 4 145\nS 2 2.8 5 55 3 -180\nS 3 2.7 4 45 5 0\nS 6 6.7 2 115 5 -162", + "mbid": "mb-log-kvrh-07530", + "atom_sequences": "Li Li Dy Dy S S S S", + "atom_sequences_plusplus": "Li Li Dy Dy S S S S 7.69 10.25 6.77 29 55 41", + "crystal_text_llm": "7.7 10.2 6.8\n29 55 41\nLi\n0.00 0.00 0.00\nLi\n0.75 0.50 0.00\nDy\n0.25 0.50 0.00\nDy\n0.50 0.00 0.00\nS\n0.00 0.50 0.49\nS\n0.50 0.50 0.51\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", + "slices": "Li Li Dy Dy S S S S 0 4 o - o 0 4 o o - 0 7 - - o 0 5 - o - 0 5 o - o 0 6 o o - 1 7 o - o 1 7 o o - 1 5 o o o 1 6 o + - 1 6 + o o 1 4 + o - 2 6 o o o 2 6 o + - 2 7 - o - 2 7 o - o 2 4 o o o 2 5 o o - 3 5 o - o 3 5 o o - 3 4 o o - 3 4 + - o 3 6 o o o 3 7 o - - " + }, + { + "local_env": "P-3m1\nMg (1a) [Al]1[C][Al][C]([Al][C]1)[Mg][C]1[Al][C][Al][C][Al]1\nAl (2d) [Al]1[C][Al]2345C1([Al]2[C]5)[Al]3[C]4\nC (2d) [Mg]1[Al@]23[Mg][Al@]45[Al@@]62[Al@]1([C@@]346)[Mg]5", + "composition": "C2Al2Mg", + "cif_symmetrized": "data_Mg(AlC)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(AlC)2\n_chemical_formula_sum 'Mg1 Al2 C2'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.35 1.0\n C C2 2 0.33 0.67 0.73 1.0\n", + "cif_p1": "data_Mg(AlC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(AlC)2\n_chemical_formula_sum 'Mg1 Al2 C2'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.33 0.67 0.35 1.0\n Al Al4 1 0.67 0.33 0.65 1.0\n C C0 1 0.67 0.33 0.27 1.0\n C C1 1 0.33 0.67 0.73 1.0\n", + "zmatrix": "Mg\nAl 1 2.8\nAl 2 2.6 1 103\nC 2 2.0 3 55 1 -38\nC 3 2.0 2 55 4 -180", + "mbid": "mb-log-kvrh-07537", + "atom_sequences": "Mg Al Al C C", + "atom_sequences_plusplus": "Mg Al Al C C 3.39 3.39 5.82 90 90 120", + "crystal_text_llm": "3.4 3.4 5.8\n90 90 119\nMg\n0.00 0.00 0.00\nAl\n0.33 0.67 0.35\nAl\n0.67 0.33 0.65\nC\n0.67 0.33 0.27\nC\n0.33 0.67 0.73", + "slices": "Mg Al Al C C 0 4 - - - 0 4 o - - 0 4 o o - 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nMg (1a) [H].[H].[H].[H].[MgH2]\nH (2c) [H].[MgH2].[MgH2]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]\nH (2e) [MgH]", + "composition": "Cs2H4Mg", + "cif_symmetrized": "data_Cs2MgH4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 14.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2MgH4\n_chemical_formula_sum 'Cs4 Mg2 H8'\n_cell_volume 279.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n H H2 4 0.0 0.0 0.13 1.0\n H H3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2MgH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.09\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2MgH4\n_chemical_formula_sum 'Cs2 Mg1 H4'\n_cell_volume 139.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Cs Cs6 1 0.36 0.36 0.71 1.0\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.0 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.0 1.0\n H H2 1 0.87 0.87 0.74 1.0\n H H3 1 0.13 0.13 0.26 1.0\n", + "zmatrix": "Cs\nCs 1 4.4\nMg 1 3.7 2 81\nH 3 2.2 1 55 2 120\nH 3 2.2 4 90 1 -45\nH 2 3.1 1 50 5 150\nH 3 2.0 5 90 4 -90", + "mbid": "mb-log-kvrh-07541", + "atom_sequences": "Cs Cs Mg H H H H", + "atom_sequences_plusplus": "Cs Cs Mg H H H H 4.32 4.32 8.09 105 105 90", + "crystal_text_llm": "4.3 4.3 8.1\n105 105 89\nCs\n0.64 0.64 0.29\nCs\n0.36 0.36 0.71\nMg\n0.00 0.00 0.00\nH\n0.00 0.50 0.00\nH\n0.50 0.00 0.00\nH\n0.87 0.87 0.74\nH\n0.13 0.13 0.26", + "slices": "Cs Cs Mg H H H H 0 4 o o o 0 4 o + o 0 3 o o o 0 3 + o o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 2 5 - - - 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 6 o o o " + }, + { + "local_env": "C2/c\nAg (2a) [O][Ag]([O])([O])[O]\nRb (2e) [O][Rb].[O].[O].[O].[O].[O]\nO (4f) [Ag]O[Ag]", + "composition": "Ag2O4Rb2", + "cif_symmetrized": "data_RbAgO2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.07\n_cell_length_b 9.38\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb4 Ag4 O8'\n_cell_volume 373.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.35 0.25 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.05 0.33 1.0\n", + "cif_p1": "data_RbAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 5.94\n_cell_angle_alpha 101.04\n_cell_angle_beta 101.04\n_cell_angle_gamma 106.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb2 Ag2 O4'\n_cell_volume 186.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.65 0.35 0.25 1.0\n Rb Rb1 1 0.35 0.65 0.75 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.0 0.0 0.5 1.0\n O O4 1 0.15 0.25 0.33 1.0\n O O5 1 0.25 0.15 0.83 1.0\n O O6 1 0.85 0.75 0.67 1.0\n O O7 1 0.75 0.85 0.17 1.0\n", + "zmatrix": "Rb\nRb 1 4.0\nAg 1 3.6 2 79\nAg 3 3.0 2 47 1 120\nO 4 2.0 3 43 2 -4\nO 4 2.0 2 53 5 143\nO 1 2.9 2 46 5 -180\nO 1 2.9 7 64 5 105", + "mbid": "mb-log-kvrh-07542", + "atom_sequences": "Rb Rb Ag Ag O O O O", + "atom_sequences_plusplus": "Rb Rb Ag Ag O O O O 5.87 5.87 5.94 101 101 106", + "crystal_text_llm": "5.9 5.9 5.9\n101 101 105\nRb\n0.65 0.35 0.25\nRb\n0.35 0.65 0.75\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.15 0.25 0.33\nO\n0.25 0.15 0.83\nO\n0.85 0.75 0.67\nO\n0.75 0.85 0.17", + "slices": "Rb Rb Ag Ag O O O O 0 5 o o - 0 4 o o o 0 4 + o o 0 7 o o o 0 7 o - o 0 6 o o o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 o + o 1 5 o o o 1 7 o o + 2 6 - - - 2 7 - - o 2 5 o o - 2 4 o o o 3 7 - - o 3 6 - - o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "P-3m1\nSe (1a) [Pb][Se][Pb].[Pb].[Pb].[Pb].[Pb]\nBi (2c) [Se][Bi]([Se])[Se].[Se].[Se].[Se]\nSe (2d) [Bi][Se][Bi].[Se].[Se].[Se].[Bi]\nSe (2d) [Pb][Se][Pb].[Pb].[Bi].[Bi].[Bi]\nPb (2d) [Se][Pb]([Se])([Se])[Se].[Se].[Se]", + "composition": "Bi2Pb2Se5", + "cif_symmetrized": "data_Bi2Pb2Se5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Bi2Pb2Se5\n_chemical_formula_sum 'Bi2 Pb2 Se5'\n_cell_volume 267.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.0 0.0 0.33 1.0\n Pb Pb1 2 0.33 0.67 0.11 1.0\n Se Se2 2 0.33 0.67 0.78 1.0\n Se Se3 2 0.33 0.67 0.42 1.0\n Se Se4 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Bi2Pb2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pb2Se5\n_chemical_formula_sum 'Bi2 Pb2 Se5'\n_cell_volume 267.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.67 1.0\n Bi Bi1 1 0.0 0.0 0.33 1.0\n Pb Pb2 1 0.33 0.67 0.11 1.0\n Pb Pb3 1 0.67 0.33 0.89 1.0\n Se Se4 1 0.67 0.33 0.58 1.0\n Se Se5 1 0.33 0.67 0.78 1.0\n Se Se6 1 0.67 0.33 0.22 1.0\n Se Se7 1 0.0 0.0 0.0 1.0\n Se Se8 1 0.33 0.67 0.42 1.0\n", + "zmatrix": "Bi\nBi 1 5.6\nPb 2 4.5 1 147\nPb 1 4.5 2 147 3 -60\nSe 1 2.9 2 59 4 0\nSe 4 3.1 1 44 5 90\nSe 3 3.1 2 44 5 57\nSe 3 3.1 7 93 2 -93\nSe 2 2.9 5 48 7 -83", + "mbid": "mb-log-kvrh-07546", + "atom_sequences": "Bi Bi Pb Pb Se Se Se Se Se", + "atom_sequences_plusplus": "Bi Bi Pb Pb Se Se Se Se Se 4.28 4.28 16.87 90 90 120", + "crystal_text_llm": "4.3 4.3 16.9\n90 90 120\nBi\n0.00 0.00 0.67\nBi\n0.00 0.00 0.33\nPb\n0.33 0.67 0.11\nPb\n0.67 0.33 0.89\nSe\n0.67 0.33 0.58\nSe\n0.33 0.67 0.78\nSe\n0.67 0.33 0.22\nSe\n0.00 0.00 0.00\nSe\n0.33 0.67 0.42", + "slices": "Bi Bi Pb Pb Se Se Se Se Se 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 8 - - o 1 8 o - o 1 8 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 7 o + o 2 7 o o o 2 7 + + o 3 7 o o + 3 7 + o + 3 7 + + + 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "C2/m\nSi (2i) [Sc]1234[Sc@]56[Sc]782[Si]29%101[Si]135[Sc]359[Ru]472[Sc]2%103[Sc@]68[Sc@]152\nSc (2i) [Sc]12[Ru]3456[Si@]72[Sc]2896[Si]6%104[Sc]3[Si@@]34[Sc]%11%1256[Si@@]51[Sc@]13[Ru@@]35[Si]72%11[Ru]293[Si]8%10%12[Ru@@]412\nSc (2i) [Sc]12[Sc@]34[Si]562[Sc]2789[Si@]%101[Sc]1%11%12[Si]%137%10[Ru@@]73[Si]342[Sc@@]26[Sc]5[Si@]8%11[Si]49%12[Sc]1%137[Ru@]324\nRu (2i) [Sc]12[Si]3[Sc]4[Si]562[Sc@@]21[Si@]17[Ru]8935[Sc]3521[Sc@]46[Si@@]95[Sc@@]783\nSi (2i) [Si]1234[Sc@]56[Sc@@]72[Ru]286[Si]69%104[Sc]4%113[Sc@]31[Sc]526[Ru]943[Ru]78%10%11", + "composition": "Ru2Sc4Si4", + "cif_symmetrized": "data_Sc2Si2Ru\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.1\n_cell_length_b 4.09\n_cell_length_c 9.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc2Si2Ru\n_chemical_formula_sum 'Sc8 Si8 Ru4'\n_cell_volume 346.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.68 1.0\n Sc Sc1 4 0.18 0.0 0.11 1.0\n Si Si2 4 0.01 0.5 0.88 1.0\n Si Si3 4 0.14 0.5 0.56 1.0\n Ru Ru4 4 0.23 0.5 0.37 1.0\n", + "cif_p1": "data_Sc2Si2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.45\n_cell_length_c 8.66\n_cell_angle_alpha 81.37\n_cell_angle_beta 76.35\n_cell_angle_gamma 67.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2Ru\n_chemical_formula_sum 'Sc4 Si4 Ru2'\n_cell_volume 173.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.82 0.26 0.11 1.0\n Sc Sc5 1 0.0 0.67 0.32 1.0\n Sc Sc6 1 0.18 0.74 0.89 1.0\n Sc Sc7 1 1.0 0.33 0.68 1.0\n Si Si0 1 0.49 0.15 0.88 1.0\n Si Si1 1 0.36 0.71 0.56 1.0\n Si Si2 1 0.51 0.85 0.12 1.0\n Si Si3 1 0.64 0.29 0.44 1.0\n Ru Ru8 1 0.73 0.91 0.63 1.0\n Ru Ru9 1 0.27 0.09 0.37 1.0\n", + "zmatrix": "Sc\nSc 1 3.5\nSc 2 5.2 1 109\nSc 3 3.5 1 44 2 180\nSi 4 2.8 3 56 2 -93\nSi 3 2.8 2 23 4 39\nSi 2 2.8 1 56 6 80\nSi 6 2.5 1 30 4 -45\nRu 6 2.4 4 66 3 78\nRu 8 2.4 2 66 1 -78", + "mbid": "mb-log-kvrh-07547", + "atom_sequences": "Sc Sc Sc Sc Si Si Si Si Ru Ru", + "atom_sequences_plusplus": "Sc Sc Sc Sc Si Si Si Si Ru Ru 4.09 5.45 8.66 81 76 67", + "crystal_text_llm": "4.1 5.4 8.7\n81 76 67\nSc\n0.82 0.26 0.11\nSc\n0.00 0.67 0.32\nSc\n0.18 0.74 0.89\nSc\n1.00 0.33 0.68\nSi\n0.49 0.15 0.88\nSi\n0.36 0.71 0.56\nSi\n0.51 0.85 0.12\nSi\n0.64 0.29 0.44\nRu\n0.73 0.91 0.63\nRu\n0.27 0.09 0.37", + "slices": "Sc Sc Sc Sc Si Si Si Si Ru Ru 0 4 o o - 0 4 + o - 0 6 o - o 0 6 o o o 0 6 + - o 0 1 + - o 0 1 o o o 0 1 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 2 + - - 1 9 o o o 1 9 - + o 1 9 o + o 1 7 - o o 1 7 - + o 1 7 o o o 1 3 - o o 1 6 - o o 1 6 o o o 1 8 - o o 1 5 - o o 1 5 o o o 2 3 - o o 2 3 o o o 2 3 - + o 2 4 - + o 2 4 o o o 2 4 o + o 2 8 - o o 2 8 o o o 2 6 - o + 2 6 o o + 2 5 o o o 3 7 o o o 3 7 + o o 3 8 o - o 3 8 + - o 3 8 o o o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 + - o 3 5 + o o 3 9 + o o 4 6 o - + 4 8 o - o 5 8 - o o 5 8 o o o 5 7 o o o 5 9 o + o 6 9 o + o 7 9 o o o 7 9 + o o 7 8 o - o " + }, + { + "local_env": "Pa-3\nMg (4a) [Te][Mg][Te].[Te].[Te].[Te].[Te]\nTe (8c) [Mg][Te][Te].[Mg].[Mg]", + "composition": "Mg4Te8", + "cif_symmetrized": "data_MgTe2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Te Te1 8 0.11 0.61 0.89 1.0\n", + "cif_p1": "data_MgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.5 0.5 0.0 1.0\n Mg Mg3 1 0.0 0.5 0.5 1.0\n Te Te4 1 0.39 0.39 0.39 1.0\n Te Te5 1 0.11 0.61 0.89 1.0\n Te Te6 1 0.89 0.11 0.61 1.0\n Te Te7 1 0.61 0.89 0.11 1.0\n Te Te8 1 0.61 0.61 0.61 1.0\n Te Te9 1 0.89 0.39 0.11 1.0\n Te Te10 1 0.11 0.89 0.39 1.0\n Te Te11 1 0.39 0.11 0.89 1.0\n", + "zmatrix": "Mg\nMg 1 5.0\nMg 2 5.0 1 60\nMg 3 5.0 1 60 2 -71\nTe 2 3.0 4 32 3 24\nTe 4 3.0 5 94 2 83\nTe 2 3.0 5 94 3 83\nTe 3 3.0 5 94 4 83\nTe 5 2.8 8 65 6 -54\nTe 3 3.0 5 86 8 85\nTe 4 3.0 6 86 5 -85\nTe 2 3.0 5 86 7 85", + "mbid": "mb-log-kvrh-07564", + "atom_sequences": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te 7.11 7.11 7.11 90 90 90", + "crystal_text_llm": "7.1 7.1 7.1\n90 90 90\nMg\n0.00 0.00 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.00\nMg\n0.00 0.50 0.50\nTe\n0.39 0.39 0.39\nTe\n0.11 0.61 0.89\nTe\n0.89 0.11 0.61\nTe\n0.61 0.89 0.11\nTe\n0.61 0.61 0.61\nTe\n0.89 0.39 0.11\nTe\n0.11 0.89 0.39\nTe\n0.39 0.11 0.89", + "slices": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te 0 7 - - o 0 6 - o - 0 9 - o o 0 5 o - - 0 10 o - o 0 11 o o - 1 10 o - o 1 4 o o o 1 11 o o o 1 7 o - o 1 8 o - o 1 6 o o o 2 11 o o - 2 4 o o o 2 5 o o - 2 9 o o o 2 8 o o - 2 7 o o o 3 9 - o o 3 6 - o o 3 8 - o o 3 4 o o o 3 10 o o o 3 5 o o o 4 8 o o o 5 9 - o + 6 10 + - o 7 11 o + - " + }, + { + "local_env": "P6/mmm\nPr (1a) [Ni]1234[Al]567[Al]891[Pr]1%10%116[Al]6%127[Ni]7%135[Al]5%143[Al]3%152[Ni]2%168[Pr]8%1747[Ni]47%18[Al]%19%20%10[Al]912[Ni]18%19[Al]2%15%16[Pr]8953[Al]3%13%14[Ni]6%17([Al]%11%124%20)[Al]783[Al]%18129\nNi (2c) [Ni]123[Pr]4567[Al]89%102[Pr]2%11%121[Al]1%1334[Al]34%146[Ni]65[Al]5%1578[Al]789%12[Ni]92[Al]%1113([Ni]%10%13457)[Pr]%146%1589\nAl (3g) [Al]1234[Pr]567[Pr]891[Ni]1%103[Al]3%11%122[Ni]245[Pr]453[Ni]3%137[Al]7%1468[Ni]69([Pr]1%114[Al]5%13%146)[Al]%10%12237", + "composition": "Al3Ni2Pr", + "cif_symmetrized": "data_PrAl3Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrAl3Ni2\n_chemical_formula_sum 'Pr1 Al3 Ni2'\n_cell_volume 100.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_PrAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAl3Ni2\n_chemical_formula_sum 'Pr1 Al3 Ni2'\n_cell_volume 100.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Pr\nAl 1 3.4\nAl 2 2.7 1 66\nAl 3 2.7 1 66 2 -142\nNi 2 2.5 3 58 1 70\nNi 3 2.5 4 58 1 70", + "mbid": "mb-log-kvrh-07565", + "atom_sequences": "Pr Al Al Al Ni Ni", + "atom_sequences_plusplus": "Pr Al Al Al Ni Ni 5.37 5.37 4.02 90 90 120", + "crystal_text_llm": "5.4 5.4 4.0\n90 90 120\nPr\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.50\nAl\n0.00 0.50 0.50\nNi\n0.67 0.33 0.00\nNi\n0.33 0.67 0.00", + "slices": "Pr Al Al Al Ni Ni 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 5 o - o 1 5 o - + 1 4 o o o 1 4 o o + 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "P6_3mc\nO (2b) [Cd]O[Cd].[Cd].[Cd]\nCd (2b) [O][Cd]([O])([O])[O]", + "composition": "Cd2O2", + "cif_symmetrized": "data_CdO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural CdO\n_chemical_formula_sum 'Cd2 O2'\n_cell_volume 68.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.33 0.67 1.0 1.0\n O O1 2 0.33 0.67 0.39 1.0\n", + "cif_p1": "data_CdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdO\n_chemical_formula_sum 'Cd2 O2'\n_cell_volume 68.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd2 1 0.67 0.33 0.5 1.0\n Cd Cd3 1 0.33 0.67 1.0 1.0\n O O0 1 0.67 0.33 0.89 1.0\n O O1 1 0.33 0.67 0.39 1.0\n", + "zmatrix": "Cd\nCd 1 3.6\nO 2 2.2 1 36\nO 1 2.2 2 71 3 -180", + "mbid": "mb-log-kvrh-07570", + "atom_sequences": "Cd Cd O O", + "atom_sequences_plusplus": "Cd Cd O O 3.68 3.68 5.83 90 90 120", + "crystal_text_llm": "3.7 3.7 5.8\n90 90 120\nCd\n0.67 0.33 0.50\nCd\n0.33 0.67 1.00\nO\n0.67 0.33 0.89\nO\n0.33 0.67 0.39", + "slices": "Cd Cd O O 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o + " + }, + { + "local_env": "C2\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nO (1b) [C]=O\nC (1b) [O]C(=O)[O]\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nC (2c) [O]C(=O)[O]\nCa (2c) [O][Ca][O].[O].[O].[O].[O]", + "composition": "C3Ca3O9", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M C2\n_cell_length_a 8.75\n_cell_length_b 5.01\n_cell_length_c 8.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca6 C6 O18'\n_cell_volume 383.26\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.17 0.49 0.33 1.0\n Ca Ca1 2 0.0 0.98 0.0 1.0\n C C2 4 0.17 0.48 0.83 1.0\n C C3 2 0.0 0.99 0.5 1.0\n O O4 4 0.04 0.61 0.83 1.0\n O O5 4 0.13 0.86 0.5 1.0\n O O6 4 0.17 0.22 0.83 1.0\n O O7 4 0.2 0.11 0.17 1.0\n O O8 2 0.0 0.25 0.5 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.04\n_cell_length_c 8.74\n_cell_angle_alpha 90.65\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca3 C3 O9'\n_cell_volume 191.63\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.33 0.33 1.0\n Ca Ca1 1 0.02 0.0 0.0 1.0\n Ca Ca2 1 0.35 0.67 0.67 1.0\n C C3 1 0.35 0.66 0.17 1.0\n C C4 1 0.69 0.34 0.83 1.0\n C C5 1 0.01 0.0 0.5 1.0\n O O6 1 0.95 0.34 0.83 1.0\n O O7 1 0.69 0.6 0.83 1.0\n O O8 1 0.43 0.08 0.83 1.0\n O O9 1 0.35 0.92 0.17 1.0\n O O10 1 0.27 0.26 0.5 1.0\n O O11 1 0.01 0.74 0.5 1.0\n O O12 1 0.09 0.4 0.17 1.0\n O O13 1 0.61 0.66 0.17 1.0\n O O14 1 0.75 0.0 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 105\nC 1 3.2 2 51 3 -51\nC 3 3.3 1 71 4 -179\nC 3 3.3 1 51 4 91\nO 5 1.3 3 142 1 54\nO 5 1.3 7 120 3 -42\nO 5 1.3 7 120 8 -180\nO 4 1.3 2 140 1 180\nO 6 1.3 3 39 1 0\nO 3 2.4 10 44 11 -108\nO 4 1.3 10 120 2 -48\nO 4 1.3 13 120 10 -180\nO 1 2.4 11 86 7 41", + "mbid": "mb-log-kvrh-07582", + "atom_sequences": "Ca Ca Ca C C C O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca C C C O O O O O O O O O 5.01 5.04 8.74 90 90 119", + "crystal_text_llm": "5.0 5.0 8.7\n90 90 119\nCa\n0.68 0.33 0.33\nCa\n0.02 0.00 0.00\nCa\n0.35 0.67 0.67\nC\n0.35 0.66 0.17\nC\n0.69 0.34 0.83\nC\n0.01 0.00 0.50\nO\n0.95 0.34 0.83\nO\n0.69 0.60 0.83\nO\n0.43 0.08 0.83\nO\n0.35 0.92 0.17\nO\n0.27 0.26 0.50\nO\n0.01 0.74 0.50\nO\n0.09 0.40 0.17\nO\n0.61 0.66 0.17\nO\n0.75 0.00 0.50", + "slices": "Ca Ca Ca C C C O O O O O O O O O 0 9 o - o 0 10 o o o 0 13 o o o 0 14 o o o 0 12 + o o 0 11 + o o 1 7 - - - 1 13 - - o 1 6 - o - 1 12 o o o 1 9 o - o 1 8 o o - 2 6 - o o 2 11 o o o 2 8 o + o 2 10 o o o 2 7 o o o 2 14 o + o 3 12 o o o 3 9 o o o 3 13 o o o 4 8 o o o 4 7 o o o 4 6 o o o 5 14 - o o 5 11 o - o 5 10 o o o " + }, + { + "local_env": "Pnma\nSr (4c) [Sr]1[Si]2[Sr][Si@]34[Sr][Si@]52[Sr][Si@]2([Si@]63[Sr][Si@]1([Sr][Si]5[Sr]2)[Sr]6)[Sr]4\nSi (4c) [Sr][Si]1([Sr])([Sr])([Sr])[Si]2[Sr][Si]1[Sr]2.[Sr]", + "composition": "Si4Sr4", + "cif_symmetrized": "data_SrSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.91\n_cell_length_b 4.05\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 221.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.18 0.25 0.11 1.0\n Si Si1 4 0.03 0.25 0.61 1.0\n", + "cif_p1": "data_SrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.14\n_cell_length_c 8.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 221.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.25 0.39 0.68 1.0\n Sr Sr5 1 0.75 0.61 0.32 1.0\n Sr Sr6 1 0.75 0.89 0.82 1.0\n Sr Sr7 1 0.25 0.11 0.18 1.0\n Si Si0 1 0.25 0.89 0.53 1.0\n Si Si1 1 0.75 0.11 0.47 1.0\n Si Si2 1 0.75 0.39 0.97 1.0\n Si Si3 1 0.25 0.61 0.03 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSr 1 3.9 2 74\nSr 2 3.9 1 74 3 180\nSi 3 3.3 2 43 1 -75\nSi 4 3.3 1 43 2 75\nSi 1 3.3 3 55 6 83\nSi 2 3.3 4 55 5 -83", + "mbid": "mb-log-kvrh-07591", + "atom_sequences": "Sr Sr Sr Sr Si Si Si Si", + "atom_sequences_plusplus": "Sr Sr Sr Sr Si Si Si Si 4.05 6.14 8.91 90 90 90", + "crystal_text_llm": "4.1 6.1 8.9\n90 90 90\nSr\n0.25 0.39 0.68\nSr\n0.75 0.61 0.32\nSr\n0.75 0.89 0.82\nSr\n0.25 0.11 0.18\nSi\n0.25 0.89 0.53\nSi\n0.75 0.11 0.47\nSi\n0.75 0.39 0.97\nSi\n0.25 0.61 0.03", + "slices": "Sr Sr Sr Sr Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o o 0 1 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 3 o + + 2 3 + + + 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "I4/mmm\nHg (1a) [Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]", + "composition": "Hg", + "cif_symmetrized": "data_Hg\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg2\n_cell_volume 61.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 74.04\n_cell_angle_beta 58.38\n_cell_angle_gamma 58.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg1\n_cell_volume 30.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hg", + "mbid": "mb-log-kvrh-07599", + "atom_sequences": "Hg", + "atom_sequences_plusplus": "Hg 3.6 3.44 3.44 74 58 58", + "crystal_text_llm": "3.6 3.4 3.4\n74 58 58\nHg\n0.00 0.00 0.00", + "slices": "Hg 0 0 o + o 0 0 + - o 0 0 + o o 0 0 + o - 0 0 o o + " + }, + { + "local_env": "Pm-3m\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCd (1b) Cl[Cd](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Cd].[Cd]", + "composition": "CdCl3Cs", + "cif_symmetrized": "data_CsCdCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsCdCl3\n_chemical_formula_sum 'Cs1 Cd1 Cl3'\n_cell_volume 151.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsCdCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdCl3\n_chemical_formula_sum 'Cs1 Cd1 Cl3'\n_cell_volume 151.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCd 1 4.6\nCl 2 2.7 1 55\nCl 2 2.7 3 90 1 45\nCl 2 2.7 4 90 1 45", + "mbid": "mb-log-kvrh-07601", + "atom_sequences": "Cs Cd Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cd Cl Cl Cl 5.33 5.33 5.33 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", + "slices": "Cs Cd Cl Cl Cl 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]1C12[Nb]2[Nb]1[Nb]2\nAl (2c) [Al]1[Nb]234[Al][Nb]561[Al]1784[Nb]492[Nb]231[Al][Nb]57([Nb]68([Al]4)[Al]9)[Al]2\nNb (4e) [C][Nb]([Al])([Al])([Al])([C])[C]\nNb (4f) [C][Nb]([C])([C])([C])([C])[C]\nC (4f) [Nb]C12[Nb][Nb]3[Nb]2[Nb]3[Nb]1", + "composition": "C6Al2Nb8", + "cif_symmetrized": "data_Nb4AlC3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 24.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb4AlC3\n_chemical_formula_sum 'Nb8 Al2 C6'\n_cell_volume 210.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.16 1.0\n Nb Nb1 4 0.33 0.67 0.44 1.0\n Al Al2 2 0.33 0.67 0.25 1.0\n C C3 4 0.33 0.67 0.89 1.0\n C C4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb4AlC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 24.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4AlC3\n_chemical_formula_sum 'Nb8 Al2 C6'\n_cell_volume 210.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.0 0.0 0.34 1.0\n Nb Nb9 1 0.0 0.0 0.84 1.0\n Nb Nb10 1 0.0 0.0 0.66 1.0\n Nb Nb11 1 0.0 0.0 0.16 1.0\n Nb Nb12 1 0.33 0.67 0.44 1.0\n Nb Nb13 1 0.67 0.33 0.94 1.0\n Nb Nb14 1 0.67 0.33 0.56 1.0\n Nb Nb15 1 0.33 0.67 0.06 1.0\n Al Al6 1 0.67 0.33 0.75 1.0\n Al Al7 1 0.33 0.67 0.25 1.0\n C C0 1 0.67 0.33 0.39 1.0\n C C1 1 0.33 0.67 0.89 1.0\n C C2 1 0.33 0.67 0.61 1.0\n C C3 1 0.0 0.0 0.0 1.0\n C C4 1 0.67 0.33 0.11 1.0\n C C5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Nb\nNb 1 12.2\nNb 2 4.5 1 0\nNb 1 4.5 3 180 2 0\nNb 1 3.1 3 36 4 0\nNb 2 3.1 3 144 5 -60\nNb 3 3.1 5 31 1 91\nNb 4 3.1 1 144 5 0\nAl 2 2.9 3 39 7 0\nAl 4 2.9 1 39 8 0\nC 1 2.2 5 47 10 89\nC 2 2.2 6 47 9 -89\nC 3 2.2 7 47 9 89\nC 8 2.3 4 90 10 180\nC 4 2.2 8 47 14 91\nC 7 2.3 5 44 11 -90", + "mbid": "mb-log-kvrh-07604", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C 3.16 3.16 24.37 90 90 120", + "crystal_text_llm": "3.2 3.2 24.4\n90 90 120\nNb\n0.00 0.00 0.34\nNb\n0.00 0.00 0.84\nNb\n0.00 0.00 0.66\nNb\n0.00 0.00 0.16\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.94\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nAl\n0.67 0.33 0.75\nAl\n0.33 0.67 0.25\nC\n0.67 0.33 0.39\nC\n0.33 0.67 0.89\nC\n0.33 0.67 0.61\nC\n0.00 0.00 0.00\nC\n0.67 0.33 0.11\nC\n0.00 0.00 0.50", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C 0 10 - o o 0 10 - - o 0 10 o o o 0 9 o - o 0 9 o o o 0 9 - - o 1 11 - - o 1 11 o - o 1 11 o o o 1 8 o o o 1 8 - o o 1 8 - - o 2 12 - - o 2 12 o - o 2 12 o o o 2 8 o o o 2 8 - o o 2 8 - - o 3 14 - o o 3 14 - - o 3 14 o o o 3 9 o - o 3 9 o o o 3 9 - - o 4 10 - o o 4 10 o o o 4 10 o + o 4 15 o + o 4 15 o o o 4 15 + + o 5 13 o o + 5 13 + o + 5 13 + + + 5 11 o o o 5 11 o - o 5 11 + o o 6 15 o o o 6 15 + o o 6 15 + + o 6 12 o o o 6 12 o - o 6 12 + o o 7 14 - o o 7 14 o o o 7 14 o + o 7 13 o + o 7 13 o o o 7 13 + + o 8 8 + + o 8 8 o + o 8 8 + o o 9 9 + + o 9 9 o + o 9 9 + o o " + }, + { + "local_env": "Cmcm\nV (2c) [Ir]12[Ir]3[Ir]456[Ir]782[V]29%104[Ir]4%111[Ir]132[V]24[Ir]79%11[V]58[Ir]6%1012\nV (2c) [V]12345[Ir]6789[Ir]%10%11%121[V]1%136[V]6%14%153[Ir]34([V]4%16%172[Ir]56([Ir@@]81%14)[Ir@@]9%16[V]7%104[Ir@]%123%17)[Ir@]%11%13%15\nIr (4g) [Ir]12345[V]6789[V]%10%11%124[V]4%13%141[V]156([Ir@]57[V]67%153[V]3%162([Ir@@]%131[V@@]5%15%16)[Ir@@]%12%14[V@]73[Ir@@]8%106)[Ir@]9%114", + "composition": "Ir4V4", + "cif_symmetrized": "data_VIr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.04\n_cell_length_b 7.8\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VIr\n_chemical_formula_sum 'V8 Ir8'\n_cell_volume 223.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.17 0.25 1.0\n V V1 4 0.0 0.41 0.75 1.0\n Ir Ir2 8 0.22 0.12 0.75 1.0\n", + "cif_p1": "data_VIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 5.26\n_cell_length_c 5.26\n_cell_angle_alpha 84.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIr\n_chemical_formula_sum 'V4 Ir4'\n_cell_volume 111.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.03 0.03 1.0\n V V1 1 0.0 0.45 0.45 1.0\n V V2 1 0.5 0.21 0.21 1.0\n V V3 1 0.5 0.79 0.79 1.0\n Ir Ir4 1 0.0 0.96 0.52 1.0\n Ir Ir5 1 0.0 0.52 0.96 1.0\n Ir Ir6 1 0.5 0.28 0.71 1.0\n Ir Ir7 1 0.5 0.71 0.28 1.0\n", + "zmatrix": "V\nV 1 3.3\nV 1 2.5 2 54\nV 2 3.3 3 95 1 180\nIr 4 2.6 2 54 3 132\nIr 4 2.6 2 54 5 96\nIr 2 2.6 3 61 4 -44\nIr 2 2.6 3 61 4 44", + "mbid": "mb-log-kvrh-07613", + "atom_sequences": "V V V V Ir Ir Ir Ir", + "atom_sequences_plusplus": "V V V V Ir Ir Ir Ir 4.06 5.26 5.26 84 90 90", + "crystal_text_llm": "4.1 5.3 5.3\n84 90 90\nV\n0.00 0.03 0.03\nV\n0.00 0.45 0.45\nV\n0.50 0.21 0.21\nV\n0.50 0.79 0.79\nIr\n0.00 0.96 0.52\nIr\n0.00 0.52 0.96\nIr\n0.50 0.28 0.71\nIr\n0.50 0.71 0.28", + "slices": "V V V V Ir Ir Ir Ir 0 3 - - - 0 3 o - - 0 7 - - o 0 7 o - o 0 6 - o - 0 6 o o - 0 2 - o o 0 2 o o o 0 5 o - - 0 5 o o - 0 4 o - - 0 4 o - o 1 2 - o o 1 2 o o o 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 4 o - o 1 4 o o o 1 5 o o - 1 5 o o o 2 4 o - o 2 4 + - o 2 5 o o - 2 5 + o - 2 7 o - o 2 7 o o o 2 6 o o - 2 6 o o o 3 5 o o o 3 5 + o o 3 4 o o o 3 4 + o o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 o + o 4 7 - o o 4 7 o o o 4 6 - + o 4 6 o + o 4 5 o o o 5 6 - o o 5 6 o o o 5 7 - o + 5 7 o o + 6 7 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@]23[Rh@@]37[Rh@]76[Rh@]8([Rh@@]94%12)[Rh]%10%117[Rh]1523\nRh (3c) [Rh@]123[V@]45[Rh@]62[Rh]278[Rh@@]91[V]1%103[Rh]3%115[Rh@@]54[V]467[Rh]68%10%11[Rh]713[V@]29[Rh]5467", + "composition": "Rh3V", + "cif_symmetrized": "data_VRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V1 Rh3'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V1 Rh3'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 71", + "mbid": "mb-log-kvrh-07616", + "atom_sequences": "V Rh Rh Rh", + "atom_sequences_plusplus": "V Rh Rh Rh 3.82 3.82 3.82 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nV\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "V Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3m\nSn (2c) [P][Sn]([P])[P].[P].[P].[P]\nP (6h) [P]P([Sn])[P].[Sn]", + "composition": "P6Sn2", + "cif_symmetrized": "data_SnP3\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SnP3\n_chemical_formula_sum 'Sn6 P18'\n_cell_volume 520.3\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 6 0.0 0.0 0.26 1.0\n P P1 18 0.03 0.52 0.72 1.0\n", + "cif_p1": "data_SnP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.61\n_cell_angle_alpha 83.85\n_cell_angle_beta 83.85\n_cell_angle_gamma 83.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnP3\n_chemical_formula_sum 'Sn2 P6'\n_cell_volume 173.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.74 0.74 0.74 1.0\n Sn Sn1 1 0.26 0.26 0.26 1.0\n P P2 1 0.75 0.2 0.2 1.0\n P P3 1 0.2 0.2 0.75 1.0\n P P4 1 0.2 0.75 0.2 1.0\n P P5 1 0.25 0.8 0.8 1.0\n P P6 1 0.8 0.8 0.25 1.0\n P P7 1 0.8 0.25 0.8 1.0\n", + "zmatrix": "Sn\nSn 1 5.2\nP 2 2.7 1 60\nP 2 2.7 3 98 1 -49\nP 2 2.7 3 98 4 99\nP 1 2.7 5 50 4 -64\nP 1 2.7 3 50 5 -64\nP 1 2.7 3 50 4 64", + "mbid": "mb-log-kvrh-07626", + "atom_sequences": "Sn Sn P P P P P P", + "atom_sequences_plusplus": "Sn Sn P P P P P P 5.61 5.61 5.61 83 83 83", + "crystal_text_llm": "5.6 5.6 5.6\n83 83 83\nSn\n0.74 0.74 0.74\nSn\n0.26 0.26 0.26\nP\n0.75 0.20 0.20\nP\n0.20 0.20 0.75\nP\n0.20 0.75 0.20\nP\n0.25 0.80 0.80\nP\n0.80 0.80 0.25\nP\n0.80 0.25 0.80", + "slices": "Sn Sn P P P P P P 0 5 o o o 0 5 + o o 0 7 o o o 0 7 o + o 0 6 o o o 0 6 o o + 1 3 o o - 1 3 o o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 2 6 o - o 2 7 o o - 3 7 - o o 3 5 o - o 4 6 - o o 4 5 o o - " + }, + { + "local_env": "P4_2/nmc\nMn (2b) [S][Mn]([S])([S])[S]\nLi (4d) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][S].[S]\nLi (8f) [Li]S[Mn]S[Li].[Li]S[Li].[Li][S]\nS (8g) [Li]S([Mn])([Li])([Li])([Li])[Li].[Li]", + "composition": "Li12Mn2S8", + "cif_symmetrized": "data_Li6MnS4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 8.05\n_cell_length_b 8.05\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6MnS4\n_chemical_formula_sum 'Li12 Mn2 S8'\n_cell_volume 375.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.23 0.23 0.0 1.0\n Li Li1 4 0.0 0.5 0.04 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n S S3 8 0.0 0.26 0.28 1.0\n", + "cif_p1": "data_Li6MnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.05\n_cell_length_b 8.05\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnS4\n_chemical_formula_sum 'Li12 Mn2 S8'\n_cell_volume 375.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.02 0.52 0.75 1.0\n Li Li1 1 0.02 0.98 0.75 1.0\n Li Li2 1 0.25 0.25 0.71 1.0\n Li Li3 1 0.25 0.25 0.21 1.0\n Li Li4 1 0.48 0.52 0.75 1.0\n Li Li5 1 0.48 0.98 0.75 1.0\n Li Li6 1 0.52 0.02 0.25 1.0\n Li Li7 1 0.52 0.48 0.25 1.0\n Li Li8 1 0.75 0.75 0.29 1.0\n Li Li9 1 0.75 0.75 0.79 1.0\n Li Li10 1 0.98 0.02 0.25 1.0\n Li Li11 1 0.98 0.48 0.25 1.0\n Mn Mn12 1 0.25 0.75 0.25 1.0\n Mn Mn13 1 0.75 0.25 0.75 1.0\n S S14 1 0.01 0.25 0.97 1.0\n S S15 1 0.25 0.01 0.47 1.0\n S S16 1 0.25 0.49 0.47 1.0\n S S17 1 0.49 0.25 0.97 1.0\n S S18 1 0.51 0.75 0.03 1.0\n S S19 1 0.75 0.99 0.53 1.0\n S S20 1 0.75 0.51 0.53 1.0\n S S21 1 0.99 0.75 0.03 1.0\n", + "zmatrix": "Li\nLi 1 3.6\nLi 1 2.9 2 140\nLi 3 2.9 1 94 2 -85\nLi 3 2.9 1 79 4 94\nLi 2 3.6 5 45 1 -180\nLi 4 2.9 3 86 5 90\nLi 4 2.9 5 44 7 -77\nLi 8 2.9 5 85 6 40\nLi 5 2.9 6 51 9 56\nLi 7 3.6 8 90 4 174\nLi 9 2.9 11 22 8 -170\nMn 8 3.1 5 79 6 -46\nMn 5 3.1 12 51 8 116\nS 3 2.4 1 56 5 134\nS 3 2.4 4 54 7 -51\nS 13 2.4 3 3 4 0\nS 14 2.4 3 34 5 87\nS 13 2.4 9 34 8 -87\nS 9 2.4 10 54 6 51\nS 14 2.4 9 3 10 0\nS 9 2.4 12 56 19 -92", + "mbid": "mb-log-kvrh-07646", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S 8.05 8.05 5.8 90 90 90", + "crystal_text_llm": "8.0 8.0 5.8\n89 90 89\nLi\n0.02 0.52 0.75\nLi\n0.02 0.98 0.75\nLi\n0.25 0.25 0.71\nLi\n0.25 0.25 0.21\nLi\n0.48 0.52 0.75\nLi\n0.48 0.98 0.75\nLi\n0.52 0.02 0.25\nLi\n0.52 0.48 0.25\nLi\n0.75 0.75 0.29\nLi\n0.75 0.75 0.79\nLi\n0.98 0.02 0.25\nLi\n0.98 0.48 0.25\nMn\n0.25 0.75 0.25\nMn\n0.75 0.25 0.75\nS\n0.01 0.25 0.97\nS\n0.25 0.01 0.47\nS\n0.25 0.49 0.47\nS\n0.49 0.25 0.97\nS\n0.51 0.75 0.03\nS\n0.75 0.99 0.53\nS\n0.75 0.51 0.53\nS\n0.99 0.75 0.03", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S 0 20 - o o 0 11 - o o 0 11 - o + 0 14 o o o 0 21 - o + 0 9 - o o 0 16 o o o 0 2 o o o 1 21 - o + 1 9 - o o 1 10 - + o 1 10 - + + 1 19 - o o 1 14 o + o 1 15 o + o 1 2 o + o 2 15 o o o 2 14 o o o 2 16 o o o 2 5 o - o 2 3 o o o 2 3 o o + 2 17 o o o 2 4 o o o 3 14 o o - 3 15 o o o 3 10 - o o 3 16 o o o 3 11 - o o 3 6 o o o 3 17 o o - 3 7 o o o 4 16 o o o 4 20 o o o 4 7 o o o 4 7 o o + 4 17 o o o 4 18 o o + 4 9 o o o 5 15 o + o 5 18 o o + 5 9 o o o 5 6 o + o 5 6 o + + 5 19 o o o 5 17 o + o 6 18 o - o 6 15 o o o 6 17 o o - 6 19 o - o 6 8 o - o 7 17 o o - 7 18 o o o 7 16 o o o 7 20 o o o 7 8 o o o 8 18 o o o 8 21 o o o 8 11 o o o 8 20 o o o 8 10 o + o 8 9 o o - 8 9 o o o 8 19 o o o 9 20 o o o 9 18 o o + 9 21 o o + 9 19 o o o 10 19 o - o 10 21 o - o 10 15 + o o 10 14 + o - 11 20 o o o 11 14 + o - 11 21 o o o 11 16 + o o 12 21 - o o 12 16 o o o 12 15 o + o 12 18 o o o 13 17 o o o 13 19 o - o 13 14 + o o 13 20 o o o " + }, + { + "local_env": "P6_3/mmc\nTm (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Tm]\nMg (6h) [Tm]1[Mg][Tm][Mg]1.[Tm][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Tm]", + "composition": "Mg6Tm2", + "cif_symmetrized": "data_TmMg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TmMg3\n_chemical_formula_sum 'Tm2 Mg6'\n_cell_volume 196.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.75 1.0\n Mg Mg1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_TmMg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMg3\n_chemical_formula_sum 'Tm2 Mg6'\n_cell_volume 196.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.25 1.0\n Tm Tm1 1 0.33 0.67 0.75 1.0\n Mg Mg2 1 0.16 0.33 0.25 1.0\n Mg Mg3 1 0.16 0.84 0.25 1.0\n Mg Mg4 1 0.67 0.84 0.25 1.0\n Mg Mg5 1 0.33 0.16 0.75 1.0\n Mg Mg6 1 0.84 0.16 0.75 1.0\n Mg Mg7 1 0.84 0.67 0.75 1.0\n", + "zmatrix": "Tm\nTm 1 4.6\nMg 2 3.2 1 46\nMg 2 3.2 3 63 1 125\nMg 2 3.2 1 46 4 -46\nMg 3 3.2 1 60 2 -57\nMg 1 3.2 6 63 3 -179\nMg 5 3.2 1 60 2 57", + "mbid": "mb-log-kvrh-07648", + "atom_sequences": "Tm Tm Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Tm Tm Mg Mg Mg Mg Mg Mg 6.63 6.63 5.17 90 90 120", + "crystal_text_llm": "6.6 6.6 5.2\n90 90 120\nTm\n0.67 0.33 0.25\nTm\n0.33 0.67 0.75\nMg\n0.16 0.33 0.25\nMg\n0.16 0.84 0.25\nMg\n0.67 0.84 0.25\nMg\n0.33 0.16 0.75\nMg\n0.84 0.16 0.75\nMg\n0.84 0.67 0.75", + "slices": "Tm Tm Mg Mg Mg Mg Mg Mg 0 5 o o - 0 5 o o o 0 2 o o o 0 2 + o o 0 3 o - o 0 3 + o o 0 4 o o o 0 4 o - o 0 6 o o - 0 6 o o o 0 7 o o - 0 7 o o o 1 6 - o o 1 6 o + o 1 3 o o o 1 3 o o + 1 5 o + o 1 5 o o o 1 7 - o o 1 7 o o o 1 2 o o o 1 2 o o + 1 4 o o o 1 4 o o + 2 6 - o - 2 6 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 7 - o - 3 7 - o o 3 4 - o o 3 4 o o o 3 5 o + - 3 5 o + o 4 6 o + - 4 6 o + o 4 7 o o - 4 7 o o o 5 7 - - o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 o - o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Li][Pd]([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd][Li].[Li][Li].[Pd]\nLi (2d) [Li][Pd][Li].[Li][Li].[Li][Li].[Li][Pd].[Li].[Li].[Pd].[Pd]", + "composition": "Li3Pd", + "cif_symmetrized": "data_Li3Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3Pd\n_chemical_formula_sum 'Li6 Pd2'\n_cell_volume 118.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 130.28\n_cell_angle_beta 130.28\n_cell_angle_gamma 72.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Pd\n_chemical_formula_sum 'Li3 Pd1'\n_cell_volume 59.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 2.7 1 59\nPd 1 2.7 2 59 3 -107", + "mbid": "mb-log-kvrh-07663", + "atom_sequences": "Li Li Li Pd", + "atom_sequences_plusplus": "Li Li Li Pd 4.71 4.71 4.71 130 130 72", + "crystal_text_llm": "4.7 4.7 4.7\n130 130 72\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", + "slices": "Li Li Li Pd 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "I4_1/amd\nY (2a) [S][Y]([S])([S])([S])([S])[S]\nLi (2b) [Li][S].[S].[S].[S].[S].[S]\nS (4e) [Li][S]([Y])([Y])([Y])[Li].[Li]", + "composition": "Li2S4Y2", + "cif_symmetrized": "data_LiYS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiYS2\n_chemical_formula_sum 'Li4 Y4 S8'\n_cell_volume 330.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Y Y1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiYS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 10.26\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.3\n_cell_angle_gamma 41.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYS2\n_chemical_formula_sum 'Li2 Y2 S4'\n_cell_volume 165.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n S S2 1 0.25 1.0 0.51 1.0\n S S3 1 1.0 0.5 0.51 1.0\n S S4 1 0.75 0.0 0.49 1.0\n S S5 1 0.5 0.5 0.49 1.0\n", + "zmatrix": "Li\nLi 1 12.9\nY 2 6.7 1 29\nY 2 3.9 3 30 1 91\nS 1 4.7 3 35 4 36\nS 3 2.7 5 55 4 90\nS 2 2.7 4 45 3 -57\nS 3 2.7 4 45 6 89", + "mbid": "mb-log-kvrh-07665", + "atom_sequences": "Li Li Y Y S S S S", + "atom_sequences_plusplus": "Li Li Y Y S S S S 7.71 10.26 6.77 29 55 41", + "crystal_text_llm": "7.7 10.3 6.8\n29 55 41\nLi\n0.50 1.00 1.00\nLi\n0.25 0.50 0.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nS\n0.25 1.00 0.51\nS\n1.00 0.50 0.51\nS\n0.75 0.00 0.49\nS\n0.50 0.50 0.49", + "slices": "Li Li Y Y S S S S 0 7 o o + 0 7 o + o 0 4 o o + 0 5 - + o 0 5 o o + 0 6 o + o 1 4 o - o 1 4 o o - 1 5 - o o 1 6 - + - 1 6 o o o 1 7 o o - 2 5 o - + 2 5 o o o 2 7 o o o 2 7 + - + 2 6 o o + 2 4 + - o 3 6 o o o 3 6 o + - 3 4 o o - 3 4 + - o 3 7 o o o 3 5 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Tm]2)([Tm]3)[Si]7)([Tm]5)[Tm]6\nTm (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Tm@@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Tm])([Tm])([Tm])[Si][Tm][Co]1\nCo (2c) [Tm][Si]123[Tm@]45[Tm]673[Tm@]31[Si][Co]2([Si]4)([Si]56)[Si]73", + "composition": "Co2Si4Tm2", + "cif_symmetrized": "data_TmCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.96\n_cell_length_b 16.18\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmCoSi2\n_chemical_formula_sum 'Tm4 Co4 Si8'\n_cell_volume 254.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.39 0.75 1.0\n Co Co1 4 0.0 0.18 0.75 1.0\n Si Si2 4 0.0 0.04 0.75 1.0\n Si Si3 4 0.0 0.25 0.25 1.0\n", + "cif_p1": "data_TmCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.96\n_cell_length_c 8.33\n_cell_angle_alpha 103.75\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCoSi2\n_chemical_formula_sum 'Tm2 Co2 Si4'\n_cell_volume 127.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.25 0.39 0.79 1.0\n Tm Tm1 1 0.75 0.61 0.21 1.0\n Co Co2 1 0.25 0.18 0.36 1.0\n Co Co3 1 0.75 0.82 0.64 1.0\n Si Si4 1 0.25 0.04 0.08 1.0\n Si Si5 1 0.75 0.96 0.92 1.0\n Si Si6 1 0.25 0.75 0.5 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Tm\nTm 1 5.4\nCo 2 3.0 1 36\nCo 1 3.0 2 36 3 180\nSi 3 2.2 2 68 4 -180\nSi 4 2.2 1 68 3 180\nSi 4 2.3 3 38 1 -89\nSi 3 2.3 4 38 7 -180", + "mbid": "mb-log-kvrh-07668", + "atom_sequences": "Tm Tm Co Co Si Si Si Si", + "atom_sequences_plusplus": "Tm Tm Co Co Si Si Si Si 3.98 3.96 8.33 103 90 90", + "crystal_text_llm": "4.0 4.0 8.3\n103 90 90\nTm\n0.25 0.39 0.79\nTm\n0.75 0.61 0.21\nCo\n0.25 0.18 0.36\nCo\n0.75 0.82 0.64\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50", + "slices": "Tm Tm Co Co Si Si Si Si 0 7 - o o 0 7 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 o o o 0 6 o - o 0 6 o o o 0 4 o o + 0 4 o + + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 + o o 1 5 o - - 1 5 o o - 1 7 o o o 1 7 o + o 1 3 o o o 2 7 - o o 2 7 o o o 2 4 o o o 2 6 o - o 2 6 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o + o 3 5 o o o 4 5 - - - 4 5 o - - " + }, + { + "local_env": "P4/nmm\nF (2a) F[Ca]F.F[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl]\nCl (2c) F[Ca]F.Cl[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl].[Ca]\nCa (2c) F[Ca]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Ca2Cl2F2", + "cif_symmetrized": "data_CaClF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CaClF\n_chemical_formula_sum 'Ca2 Cl2 F2'\n_cell_volume 106.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.5 0.81 1.0\n Cl Cl1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaClF\n_chemical_formula_sum 'Ca2 Cl2 F2'\n_cell_volume 106.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.75 0.75 0.81 1.0\n Ca Ca5 1 0.25 0.25 0.19 1.0\n Cl Cl2 1 0.25 0.25 0.64 1.0\n Cl Cl3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 5.1\nCl 1 3.0 2 35\nCl 2 3.0 1 35 3 -180\nF 2 2.4 4 71 3 142\nF 2 2.4 5 71 4 -76", + "mbid": "mb-log-kvrh-07669", + "atom_sequences": "Ca Ca Cl Cl F F", + "atom_sequences_plusplus": "Ca Ca Cl Cl F F 3.91 3.91 6.93 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nCa\n0.75 0.75 0.81\nCa\n0.25 0.25 0.19\nCl\n0.25 0.25 0.64\nCl\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Ca Ca Cl Cl F F 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I-42m\nZn (1b) [S][Zn]([S])([S])[S]\nGa (2d) [S][Ga]([S])[S].[S]\nS (4i) [Zn][S]([Ga])[Ga]", + "composition": "Ga2S4Zn", + "cif_symmetrized": "data_Zn(GaS2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 10.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Zn(GaS2)2\n_chemical_formula_sum 'Zn2 Ga4 S8'\n_cell_volume 298.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.5 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n S S2 8 0.24 0.24 0.88 1.0\n", + "cif_p1": "data_Zn(GaS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 6.58\n_cell_angle_alpha 113.46\n_cell_angle_beta 113.46\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(GaS2)2\n_chemical_formula_sum 'Zn1 Ga2 S4'\n_cell_volume 149.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 1.0 1.0 1.0 1.0\n Ga Ga0 1 0.25 0.75 0.5 1.0\n Ga Ga1 1 0.75 0.25 0.5 1.0\n S S2 1 0.14 0.61 0.76 1.0\n S S3 1 0.38 0.38 0.24 1.0\n S S4 1 0.61 0.14 0.76 1.0\n S S5 1 0.86 0.86 0.25 1.0\n", + "zmatrix": "Zn\nGa 1 3.8\nGa 2 3.7 1 61\nS 2 2.3 3 88 1 -87\nS 3 2.3 2 37 4 131\nS 3 2.3 4 55 5 -149\nS 5 3.5 2 92 3 -93", + "mbid": "mb-log-kvrh-07676", + "atom_sequences": "Zn Ga Ga S S S S", + "atom_sequences_plusplus": "Zn Ga Ga S S S S 5.24 5.24 6.58 113 113 90", + "crystal_text_llm": "5.2 5.2 6.6\n113 113 90\nZn\n1.00 1.00 1.00\nGa\n0.25 0.75 0.50\nGa\n0.75 0.25 0.50\nS\n0.14 0.61 0.76\nS\n0.38 0.38 0.24\nS\n0.61 0.14 0.76\nS\n0.86 0.86 0.25", + "slices": "Zn Ga Ga S S S S 0 6 o o + 0 5 o + o 0 3 + o o 0 4 + + + 1 3 o o o 1 6 - o o 1 4 o o o 1 5 o + o 2 5 o o o 2 4 o o o 2 6 o - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nMo (2c) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@]31[Mo@@]17B6B4B5[Mo@@]231\nB (2c) [Mo]1234[B@]56[Mo]782[B@]21[Mo]19%103[Mo]345([B@@]621)[Mo@@]17[Mo@@]89[Mo@]%1031", + "composition": "B2Mo2", + "cif_symmetrized": "data_BMo\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.16\n_cell_length_b 8.54\n_cell_length_c 3.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B4 Mo4'\n_cell_volume 83.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.44 0.75 1.0\n Mo Mo1 4 0.0 0.14 0.75 1.0\n", + "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.16\n_cell_length_c 4.55\n_cell_angle_alpha 110.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B2 Mo2'\n_cell_volume 41.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n Mo Mo2 1 0.75 0.14 0.29 1.0\n Mo Mo3 1 0.25 0.86 0.71 1.0\n", + "zmatrix": "B\nB 1 3.9\nMo 2 2.3 1 38\nMo 1 2.3 2 38 3 180", + "mbid": "mb-log-kvrh-07685", + "atom_sequences": "B B Mo Mo", + "atom_sequences_plusplus": "B B Mo Mo 3.1 3.16 4.55 110 90 90", + "crystal_text_llm": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nMo\n0.75 0.14 0.29\nMo\n0.25 0.86 0.71", + "slices": "B B Mo Mo 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o o + 0 1 + o + 0 2 o o + 0 2 o + + 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o - - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nRu (2d) [Re]1234[Re]567[Re]891[Ru]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@]45[Ru@]61[Re]178[Ru@]95[Re]5%10%11[Ru@@]24[Re]245[Ru@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Re6Ru2", + "cif_symmetrized": "data_Re3Ru\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Ru\n_chemical_formula_sum 'Re6 Ru2'\n_cell_volume 118.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.33 0.25 1.0\n Ru Ru1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.01\n_cell_angle_beta 89.99\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Ru\n_chemical_formula_sum 'Re6 Ru2'\n_cell_volume 118.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.33 0.25 1.0\n Re Re1 1 0.67 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.67 0.75 1.0\n Re Re4 1 0.33 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Ru Ru6 1 0.33 0.67 0.75 1.0\n Ru Ru7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Re\nRe 1 2.8\nRe 2 2.8 1 60\nRe 2 2.7 1 90 3 126\nRe 1 2.7 4 46 2 -180\nRe 5 2.8 4 60 1 126\nRu 3 2.7 1 59 2 -70\nRu 4 2.7 5 59 6 70", + "mbid": "mb-log-kvrh-07689", + "atom_sequences": "Re Re Re Re Re Re Ru Ru", + "atom_sequences_plusplus": "Re Re Re Re Re Re Ru Ru 5.55 5.55 4.43 90 89 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 89 120\nRe\n0.16 0.33 0.25\nRe\n0.67 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.67 0.75\nRe\n0.33 0.16 0.75\nRe\n0.84 0.16 0.75\nRu\n0.33 0.67 0.75\nRu\n0.67 0.33 0.25", + "slices": "Re Re Re Re Re Re Ru Ru 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 6 o o - 0 6 o o o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 1 2 o o o 1 2 + o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pm-3m\nZr (1a) [Pt@@]123[Pt@]45[Pt@]63[Pt]378[Pt@]92[Pt@]21[Pt@@]14[Pt]4%105[Pt]567[Zr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Zr@]63[Pt]378[Zr@@]92[Pt@@]21[Pt@]15[Zr]5%104[Pt]467[Pt]6785[Zr]521[Pt]396[Pt]%10475", + "composition": "Pt3Zr", + "cif_symmetrized": "data_ZrPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrPt3\n_chemical_formula_sum 'Zr1 Pt3'\n_cell_volume 66.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPt3\n_chemical_formula_sum 'Zr1 Pt3'\n_cell_volume 66.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Zr\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-07703", + "atom_sequences": "Zr Pt Pt Pt", + "atom_sequences_plusplus": "Zr Pt Pt Pt 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Zr Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P3_221\nAl (3a) [O][Al]([O])([O])[O]\nP (3b) [O]P(=O)([O])[O]\nO (6c) [Al]O[P]\nO (6c) [Al]O[P]", + "composition": "Al3O12P3", + "cif_symmetrized": "data_AlPO4\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al3 P3 O12'\n_cell_volume 247.06\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 3 0.0 0.47 0.33 1.0\n P P1 3 0.0 0.47 0.83 1.0\n O O2 6 0.14 0.72 0.74 1.0\n O O3 6 0.17 0.75 0.22 1.0\n", + "cif_p1": "data_AlPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al3 P3 O12'\n_cell_volume 247.06\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al12 1 0.47 0.0 0.67 1.0\n Al Al13 1 0.0 0.47 0.33 1.0\n Al Al14 1 0.53 0.53 0.0 1.0\n P P15 1 0.47 0.0 0.17 1.0\n P P16 1 0.0 0.47 0.83 1.0\n P P17 1 0.53 0.53 0.5 1.0\n O O0 1 0.17 0.75 0.22 1.0\n O O1 1 0.25 0.42 0.89 1.0\n O O2 1 0.58 0.83 0.56 1.0\n O O3 1 0.42 0.25 0.11 1.0\n O O4 1 0.83 0.58 0.44 1.0\n O O5 1 0.75 0.17 0.78 1.0\n O O6 1 0.72 0.14 0.26 1.0\n O O7 1 0.86 0.58 0.93 1.0\n O O8 1 0.42 0.28 0.6 1.0\n O O9 1 0.58 0.86 0.07 1.0\n O O10 1 0.28 0.42 0.4 1.0\n O O11 1 0.14 0.72 0.74 1.0\n", + "zmatrix": "Al\nAl 1 5.6\nAl 2 4.5 1 102\nP 3 3.1 2 70 1 28\nP 1 4.5 2 66 4 180\nP 1 3.1 2 28 4 90\nO 2 1.8 3 48 6 112\nO 5 1.5 1 52 6 -127\nO 6 1.5 2 93 5 -63\nO 4 1.5 3 18 7 21\nO 6 1.5 9 108 1 -104\nO 1 1.8 8 70 6 112\nO 4 1.5 10 111 11 -20\nO 12 2.5 8 52 1 165\nO 6 1.5 1 18 9 -58\nO 3 1.8 7 41 10 -139\nO 6 1.5 2 18 15 76\nO 5 1.5 8 111 9 -20", + "mbid": "mb-log-kvrh-07704", + "atom_sequences": "Al Al Al P P P O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al P P P O O O O O O O O O O O O 5.05 5.05 11.16 90 90 120", + "crystal_text_llm": "5.1 5.1 11.2\n90 90 119\nAl\n0.47 0.00 0.67\nAl\n0.00 0.47 0.33\nAl\n0.53 0.53 0.00\nP\n0.47 0.00 0.17\nP\n0.00 0.47 0.83\nP\n0.53 0.53 0.50\nO\n0.17 0.75 0.22\nO\n0.25 0.42 0.89\nO\n0.58 0.83 0.56\nO\n0.42 0.25 0.11\nO\n0.83 0.58 0.44\nO\n0.75 0.17 0.78\nO\n0.72 0.14 0.26\nO\n0.86 0.58 0.93\nO\n0.42 0.28 0.60\nO\n0.58 0.86 0.07\nO\n0.28 0.42 0.40\nO\n0.14 0.72 0.74", + "slices": "Al Al Al P P P O O O O O O O O O O O O 0 17 o - o 0 14 o o o 0 8 o - o 0 11 o o o 1 12 - o o 1 10 - o o 1 16 o o o 1 6 o o o 2 7 o o - 2 15 o o o 2 9 o o o 2 13 o o - 3 6 o - o 3 9 o o o 3 15 o - o 3 12 o o o 4 11 - o o 4 13 - o o 4 7 o o o 4 17 o o o 5 16 o o o 5 8 o o o 5 14 o o o 5 10 o o o " + }, + { + "local_env": "C2\nRb (1a) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (1a) [Cu]Br.[Cu]\nCu (1b) Br[Cu](Br)(Br)(Br)(Br)Br\nBr (2c) [Cu]Br.[Cu]", + "composition": "Br3CuRb", + "cif_symmetrized": "data_RbCuBr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbCuBr3\n_chemical_formula_sum 'Rb1 Cu1 Br3'\n_cell_volume 139.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Br Br2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbCuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.07\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuBr3\n_chemical_formula_sum 'Rb1 Cu1 Br3'\n_cell_volume 139.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.99 0.99 0.99 1.0\n Cu Cu1 1 0.49 0.49 0.49 1.0\n Br Br2 1 0.5 0.49 0.99 1.0\n Br Br3 1 0.49 0.99 0.49 1.0\n Br Br4 1 0.99 0.49 0.49 1.0\n", + "zmatrix": "Rb\nCu 1 4.5\nBr 2 2.6 1 54\nBr 2 2.6 3 89 1 -45\nBr 2 2.6 3 90 1 45", + "mbid": "mb-log-kvrh-07721", + "atom_sequences": "Rb Cu Br Br Br", + "atom_sequences_plusplus": "Rb Cu Br Br Br 5.18 5.19 5.19 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nRb\n0.99 0.99 0.99\nCu\n0.49 0.49 0.49\nBr\n0.50 0.49 0.99\nBr\n0.49 0.99 0.49\nBr\n0.99 0.49 0.49", + "slices": "Rb Cu Br Br Br 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "P4/mbm\nLi (2b) [Li][Pd]123[Sn]=[Sn][Pd@]([Sn]=[Sn]1)([Sn]=[Sn]2)[Sn]=[Sn]3\nPd (4e) [Sn][Pd]([Sn][Pd]([Sn])([Sn])([Sn])([Sn])[Li])([Sn])[Sn]\nSn (4g) [Sn]1[Sn][Pd]2345[Sn][Pd]6781[Sn][Pd]19%108[Sn]6[Sn]4[Pd]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]\nSn (8k) [Li][Pd]123([Sn])[Sn][Sn][Pd]([Sn]2)([Sn]3)([Sn][Sn]1)([Li])[Sn].[Sn].[Sn]", + "composition": "Li2Pd4Sn12", + "cif_symmetrized": "data_Li(Sn3Pd)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li(Sn3Pd)2\n_chemical_formula_sum 'Li2 Sn12 Pd4'\n_cell_volume 400.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Sn Sn1 8 0.16 0.34 0.32 1.0\n Sn Sn2 4 0.16 0.66 0.0 1.0\n Pd Pd3 4 0.0 0.0 0.18 1.0\n", + "cif_p1": "data_Li(Sn3Pd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(Sn3Pd)2\n_chemical_formula_sum 'Li2 Sn12 Pd4'\n_cell_volume 400.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n Sn Sn2 1 0.84 0.34 0.0 1.0\n Sn Sn3 1 0.66 0.16 0.32 1.0\n Sn Sn4 1 0.34 0.84 0.32 1.0\n Sn Sn5 1 0.16 0.34 0.68 1.0\n Sn Sn6 1 0.16 0.34 0.32 1.0\n Sn Sn7 1 0.34 0.84 0.68 1.0\n Sn Sn8 1 0.66 0.84 0.0 1.0\n Sn Sn9 1 0.16 0.66 0.0 1.0\n Sn Sn10 1 0.34 0.16 0.0 1.0\n Sn Sn11 1 0.66 0.16 0.68 1.0\n Sn Sn12 1 0.84 0.66 0.32 1.0\n Sn Sn13 1 0.84 0.66 0.68 1.0\n Pd Pd14 1 0.5 0.5 0.18 1.0\n Pd Pd15 1 0.5 0.5 0.82 1.0\n Pd Pd16 1 0.0 0.0 0.18 1.0\n Pd Pd17 1 0.0 0.0 0.82 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nSn 2 5.1 1 99\nSn 2 3.0 3 38 1 47\nSn 2 3.0 4 116 3 30\nSn 1 3.0 2 37 4 152\nSn 1 3.0 2 37 6 123\nSn 2 3.0 5 64 6 -62\nSn 3 3.6 5 39 2 -155\nSn 5 3.3 9 62 7 -50\nSn 7 3.3 10 62 3 -45\nSn 2 3.0 4 64 6 62\nSn 2 3.0 9 38 4 78\nSn 2 3.0 13 64 8 -62\nPd 4 2.8 7 51 5 -35\nPd 6 2.8 12 51 14 -35\nPd 7 2.8 1 59 11 30\nPd 6 2.8 1 59 12 -93", + "mbid": "mb-log-kvrh-07722", + "atom_sequences": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd", + "atom_sequences_plusplus": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd 6.72 6.72 8.87 90 90 90", + "crystal_text_llm": "6.7 6.7 8.9\n90 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.50\nSn\n0.84 0.34 0.00\nSn\n0.66 0.16 0.32\nSn\n0.34 0.84 0.32\nSn\n0.16 0.34 0.68\nSn\n0.16 0.34 0.32\nSn\n0.34 0.84 0.68\nSn\n0.66 0.84 0.00\nSn\n0.16 0.66 0.00\nSn\n0.34 0.16 0.00\nSn\n0.66 0.16 0.68\nSn\n0.84 0.66 0.32\nSn\n0.84 0.66 0.68\nPd\n0.50 0.50 0.18\nPd\n0.50 0.50 0.82\nPd\n0.00 0.00 0.18\nPd\n0.00 0.00 0.82", + "slices": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd 0 12 - - o 0 13 - - o 0 3 - o o 0 11 - o o 0 4 o - o 0 7 o - o 0 16 o o o 0 6 o o o 0 17 o o o 0 5 o o o 1 6 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 3 o o o 1 11 o o o 1 14 o o o 1 12 o o o 1 15 o o o 1 13 o o o 2 11 o o - 2 3 o o o 2 10 o o o 2 10 + o o 2 8 o - o 2 8 o o o 2 15 o o - 2 14 o o o 2 17 + o - 2 16 + o o 2 5 + o - 2 13 o o - 2 9 + o o 2 6 + o o 2 12 o o o 3 4 o - o 3 14 o o o 3 10 o o o 3 6 o o o 3 6 + o o 3 16 + o o 3 8 o - o 3 12 o - o 3 12 o o o 3 11 o o o 4 9 o o o 4 6 o o o 4 6 o + o 4 12 - o o 4 12 o o o 4 16 o + o 4 10 o + o 4 14 o o o 4 8 o o o 4 7 o o o 5 17 o o o 5 11 - o o 5 11 o o o 5 13 - o o 5 10 o o + 5 7 o - o 5 7 o o o 5 6 o o o 5 9 o o + 5 15 o o o 6 16 o o o 6 12 - o o 6 10 o o o 6 14 o o o 6 9 o o o 7 9 o o + 7 13 - o o 7 13 o o o 7 17 o + o 7 10 o + + 7 8 o o + 7 15 o o o 7 11 o + o 8 15 o o - 8 14 o o o 8 9 o o o 8 9 + o o 8 11 o + - 8 10 o + o 8 13 o o - 8 12 o o o 8 17 + + - 8 16 + + o 9 13 - o - 9 12 - o o 9 17 o + - 9 16 o + o 9 15 o o - 9 14 o o o 9 10 o o o 9 10 o + o 10 17 o o - 10 16 o o o 10 11 o o - 10 15 o o - 10 14 o o o 11 15 o o o 11 17 + o o 11 13 o - o 11 13 o o o 12 14 o o o 12 16 + + o 12 13 o o o 13 15 o o o 13 17 + + o 14 15 o o - 16 17 o o - " + }, + { + "local_env": "C2/m\nV (1a) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Ti]1([Ti])[Te][V]1.[Te]\nTe (2i) [Ti][V][Te][V][Ti].[Ti]", + "composition": "Te4Ti2V", + "cif_symmetrized": "data_Ti2VTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.4\n_cell_length_b 3.86\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2VTe4\n_chemical_formula_sum 'Ti4 V2 Te8'\n_cell_volume 341.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.7 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.13 0.5 0.97 1.0\n", + "cif_p1": "data_Ti2VTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.94\n_cell_length_c 7.45\n_cell_angle_alpha 116.77\n_cell_angle_beta 104.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2VTe4\n_chemical_formula_sum 'Ti2 V1 Te4'\n_cell_volume 170.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.5 1.0\n Ti Ti1 1 0.75 0.7 0.5 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.37 0.03 0.73 1.0\n Te Te6 1 0.63 0.97 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nV 1 3.2 2 95\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 3.0 5 87 3 119\nTe 2 3.0 4 87 5 -171", + "mbid": "mb-log-kvrh-07730", + "atom_sequences": "Ti Ti V Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti V Te Te Te Te 3.86 6.94 7.45 116 104 90", + "crystal_text_llm": "3.9 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.50\nTi\n0.75 0.70 0.50\nV\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.37 0.03 0.73\nTe\n0.63 0.97 0.27", + "slices": "Ti Ti V Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Y]O[Y](F)F.F[Y]O[Y]F\nO (2b) F[Y]1O[Y]2O[Y]O[Y@@](O1)(O2)F\nY (2c) [O][Y](F)(F)([O])([O])[O].[F].[F]", + "composition": "F2O2Y2", + "cif_symmetrized": "data_YOF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y2 O2 F2'\n_cell_volume 82.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.29 1.0\n O O1 2 0.0 0.0 0.5 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y2 O2 F2'\n_cell_volume 82.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.25 0.25 0.71 1.0\n Y Y5 1 0.75 0.75 0.29 1.0\n O O0 1 0.75 0.25 0.5 1.0\n O O1 1 0.25 0.75 0.5 1.0\n F F2 1 0.25 0.75 0.0 1.0\n F F3 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.6\nO 1 2.3 2 37\nO 1 2.3 2 37 3 180\nF 2 2.5 4 70 3 117\nF 2 2.5 5 66 3 57", + "mbid": "mb-log-kvrh-07731", + "atom_sequences": "Y Y O O F F", + "atom_sequences_plusplus": "Y Y O O F F 3.88 3.88 5.52 90 90 90", + "crystal_text_llm": "3.9 3.9 5.5\n90 90 90\nY\n0.25 0.25 0.71\nY\n0.75 0.75 0.29\nO\n0.75 0.25 0.50\nO\n0.25 0.75 0.50\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Y Y O O F F 0 2 - o o 0 2 o o o 0 5 - o + 0 5 o o + 0 3 o - o 0 3 o o o 0 4 o - + 0 4 o o + 1 4 o o o 1 4 + o o 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]\nS (1b) [Zr]S([Ba])([Ba])([Ba])([Ba])[Zr]\nBa (2e) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nZr (2e) [S][Zr]([S])([S])([S])([S])[S]\nS (2e) [Zr]S[Ba]\nS (4g) [Zr]S([Ba])([Ba])[Zr]", + "composition": "Ba3S7Zr2", + "cif_symmetrized": "data_Ba3Zr2S7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 25.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba3Zr2S7\n_chemical_formula_sum 'Ba6 Zr4 S14'\n_cell_volume 656.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.18 1.0\n Ba Ba1 2 0.0 0.0 0.0 1.0\n Zr Zr2 4 0.0 0.0 0.4 1.0\n S S3 8 0.0 0.5 0.1 1.0\n S S4 4 0.0 0.0 0.3 1.0\n S S5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ba3Zr2S7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 13.41\n_cell_angle_alpha 100.84\n_cell_angle_beta 100.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Zr2S7\n_chemical_formula_sum 'Ba3 Zr2 S7'\n_cell_volume 328.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.82 0.82 0.64 1.0\n Ba Ba10 1 0.18 0.18 0.36 1.0\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Zr Zr7 1 0.6 0.6 0.2 1.0\n Zr Zr8 1 0.4 0.4 0.8 1.0\n S S0 1 0.5 0.5 0.0 1.0\n S S1 1 0.7 0.7 0.4 1.0\n S S2 1 0.3 0.3 0.6 1.0\n S S3 1 0.6 0.1 0.19 1.0\n S S4 1 0.1 0.6 0.19 1.0\n S S5 1 0.9 0.4 0.81 1.0\n S S6 1 0.4 0.9 0.81 1.0\n", + "zmatrix": "Ba\nBa 1 5.0\nBa 2 4.7 1 135\nZr 2 4.1 3 60 1 0\nZr 1 4.1 2 75 4 180\nS 4 2.6 3 54 2 180\nS 4 2.5 1 0 2 0\nS 5 2.5 2 0 1 0\nS 4 2.5 2 54 6 -61\nS 4 2.5 2 54 6 61\nS 5 2.5 1 54 8 119\nS 5 2.5 1 54 11 122", + "mbid": "mb-log-kvrh-07747", + "atom_sequences": "Ba Ba Ba Zr Zr S S S S S S S", + "atom_sequences_plusplus": "Ba Ba Ba Zr Zr S S S S S S S 5.04 5.04 13.41 100 100 90", + "crystal_text_llm": "5.0 5.0 13.4\n100 100 89\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nBa\n0.00 0.00 0.00\nZr\n0.60 0.60 0.20\nZr\n0.40 0.40 0.80\nS\n0.50 0.50 0.00\nS\n0.70 0.70 0.40\nS\n0.30 0.30 0.60\nS\n0.60 0.10 0.19\nS\n0.10 0.60 0.19\nS\n0.90 0.40 0.81\nS\n0.40 0.90 0.81", + "slices": "Ba Ba Ba Zr Zr S S S S S S S 0 6 o o o 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 11 o o o 0 11 + o o 0 10 o o o 0 10 o + o 1 9 o - o 1 9 o o o 1 8 - o o 1 8 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 7 o o o 2 11 - - - 2 11 o - - 2 10 - - - 2 10 - o - 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 8 - o o 2 8 o o o 2 9 o - o 2 9 o o o 3 5 o o o 3 9 o o o 3 9 + o o 3 8 o + o 3 8 o o o 3 6 o o o 4 7 o o o 4 11 o o o 4 11 o - o 4 10 - o o 4 10 o o o 4 5 o o + " + }, + { + "local_env": "Immm\nO (1a) O1[Ni]2[Ho][Ni]1[Ho]2\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nHo (2i) [O][Ho]([O])([O])([O])([O])[O].[O]\nO (4l) [Ho]O[Ni]123[Ba][Ho]3[Ho]2[Ba]1", + "composition": "BaHo2NiO5", + "cif_symmetrized": "data_BaHo2NiO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.79\n_cell_length_b 5.79\n_cell_length_c 11.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaHo2NiO5\n_chemical_formula_sum 'Ba2 Ho4 Ni2 O10'\n_cell_volume 249.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.0 1.0\n Ho Ho1 4 0.0 0.0 0.2 1.0\n Ni Ni2 2 0.0 0.5 0.5 1.0\n O O3 8 0.0 0.26 0.35 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaHo2NiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.79\n_cell_length_c 6.66\n_cell_angle_alpha 115.75\n_cell_angle_beta 106.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHo2NiO5\n_chemical_formula_sum 'Ba1 Ho2 Ni1 O5'\n_cell_volume 124.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.5 0.5 0.0 1.0\n Ho Ho7 1 0.3 0.8 0.59 1.0\n Ho Ho8 1 0.7 0.2 0.41 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.15 0.91 0.3 1.0\n O O2 1 0.85 0.09 0.7 1.0\n O O3 1 0.85 0.61 0.7 1.0\n O O4 1 0.15 0.39 0.3 1.0\n", + "zmatrix": "Ba\nHo 1 3.9\nHo 2 3.6 1 59\nNi 3 3.0 1 61 2 98\nO 4 1.9 3 51 1 63\nO 2 2.2 1 50 4 -122\nO 3 2.2 5 138 4 90\nO 3 2.2 2 41 7 -57\nO 4 2.2 2 2 3 52", + "mbid": "mb-log-kvrh-07758", + "atom_sequences": "Ba Ho Ho Ni O O O O O", + "atom_sequences_plusplus": "Ba Ho Ho Ni O O O O O 3.79 5.79 6.66 115 106 90", + "crystal_text_llm": "3.8 5.8 6.7\n115 106 90\nBa\n0.50 0.50 0.00\nHo\n0.30 0.80 0.59\nHo\n0.70 0.20 0.41\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.15 0.91 0.30\nO\n0.85 0.09 0.70\nO\n0.85 0.61 0.70\nO\n0.15 0.39 0.30", + "slices": "Ba Ho Ho Ni O O O O O 0 6 - o - 0 6 o o - 0 8 o o o 0 8 + o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o + o 0 4 o o o 0 7 - o - 0 7 o o - 0 5 o o o 0 5 + o o 1 8 o o o 1 7 - o o 1 7 o o o 1 5 o o o 1 6 - + o 1 6 o + o 1 4 o + + 2 4 o o o 2 5 o - o 2 5 + - o 2 8 o o o 2 8 + o o 2 6 o o o 2 7 o o o 3 7 - - - 3 6 - o - 3 4 - o o 3 4 o o o 3 5 o - o 3 8 o o o 5 8 o + o 6 7 o - o " + }, + { + "local_env": "P6_3/mmc\nCu (2d) [Zn]1234[Zn]567[Zn]891[Cu]1%1045[Zn]45%11[Zn@@]%122[Zn@@]34[Zn@]27[Zn@]36[Zn@]48[Zn@]9%12[Zn]154[Zn]%10%1123\nZn (6h) [Cu@@]123[Zn@@]45[Zn@@]61[Zn@@]17[Zn@]85[Zn]59%10[Zn]%1134[Zn]34%125[Zn]5%132[Cu]613[Zn]%12%13([Cu]9%1145)[Cu@]78%10", + "composition": "Cu2Zn6", + "cif_symmetrized": "data_Zn3Cu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zn3Cu\n_chemical_formula_sum 'Zn6 Cu2'\n_cell_volume 109.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 6 0.17 0.34 0.25 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Zn3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Cu\n_chemical_formula_sum 'Zn6 Cu2'\n_cell_volume 109.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.17 0.34 0.25 1.0\n Zn Zn1 1 0.66 0.83 0.25 1.0\n Zn Zn2 1 0.17 0.83 0.25 1.0\n Zn Zn3 1 0.83 0.66 0.75 1.0\n Zn Zn4 1 0.34 0.17 0.75 1.0\n Zn Zn5 1 0.83 0.17 0.75 1.0\n Cu Cu6 1 0.33 0.67 0.75 1.0\n Cu Cu7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Zn\nZn 1 2.7\nZn 1 2.7 2 60\nZn 2 2.7 1 90 3 126\nZn 4 2.7 1 45 2 -180\nZn 4 2.7 5 60 2 -126\nCu 3 2.7 2 60 1 70\nCu 6 2.7 5 60 4 -70", + "mbid": "mb-log-kvrh-07765", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Cu Cu", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Cu Cu 5.42 5.42 4.32 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nZn\n0.17 0.34 0.25\nZn\n0.66 0.83 0.25\nZn\n0.17 0.83 0.25\nZn\n0.83 0.66 0.75\nZn\n0.34 0.17 0.75\nZn\n0.83 0.17 0.75\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25", + "slices": "Zn Zn Zn Zn Zn Zn Cu Cu 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "R-3\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1b) F[Zr](F)(F)(F)(F)F\nF (6f) F[Cu].[Zr]", + "composition": "CuF6Zr", + "cif_symmetrized": "data_ZrCuF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 14.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr3 Cu3 F18'\n_cell_volume 390.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 -0.0 0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n F F2 18 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.73\n_cell_angle_alpha 59.01\n_cell_angle_beta 59.01\n_cell_angle_gamma 59.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 130.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.81 0.7 0.25 1.0\n F F3 1 0.75 0.19 0.3 1.0\n F F4 1 0.7 0.25 0.81 1.0\n F F5 1 0.19 0.3 0.75 1.0\n F F6 1 0.3 0.75 0.19 1.0\n F F7 1 0.25 0.81 0.7 1.0\n", + "zmatrix": "Zr\nCu 1 7.1\nF 1 2.0 2 125\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 4 90 5 -90\nF 1 2.0 6 90 4 90\nF 1 2.0 5 90 3 -90", + "mbid": "mb-log-kvrh-07767", + "atom_sequences": "Zr Cu F F F F F F", + "atom_sequences_plusplus": "Zr Cu F F F F F F 5.73 5.73 5.73 59 59 59", + "crystal_text_llm": "5.7 5.7 5.7\n59 59 59\nZr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.81 0.70 0.25\nF\n0.75 0.19 0.30\nF\n0.70 0.25 0.81\nF\n0.19 0.30 0.75\nF\n0.30 0.75 0.19\nF\n0.25 0.81 0.70", + "slices": "Zr Cu F F F F F F 0 5 o o o 0 6 o o o 0 7 o o o 0 3 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 4 - o - 1 3 - o o 1 7 o - - 1 6 o - o 1 5 o o - " + }, + { + "local_env": "Pm-3m\nZn (1a) [Ti@@]123[Ti@]45[Ti@]63[Ti]378[Ti@]92[Ti@]21[Ti@@]14[Ti]4%105[Ti]567[Zn]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Zn]1234[Ti@@]56[Ti]783[Ti]39%104[Ti]4%112[Ti@]21[Zn@]15[Ti@]56[Ti]689[Zn]734[Ti@]3%11[Ti@]21[Zn]%10563", + "composition": "Ti3Zn", + "cif_symmetrized": "data_Ti3Zn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Zn\n_chemical_formula_sum 'Ti3 Zn1'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn\n_chemical_formula_sum 'Ti3 Zn1'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Zn Zn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nZn 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-07771", + "atom_sequences": "Ti Ti Ti Zn", + "atom_sequences_plusplus": "Ti Ti Ti Zn 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Zn 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "I4/mcm\nK (2a) [K][K].[K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2b) [Te][Al]([Te])([Te])[Te]\nTe (4h) [Al][Te][Al].[K][K].[K][K]", + "composition": "Al2K2Te4", + "cif_symmetrized": "data_KAlTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.75\n_cell_length_b 8.75\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural KAlTe2\n_chemical_formula_sum 'K4 Al4 Te8'\n_cell_volume 537.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.25 1.0\n Al Al1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_KAlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02\n_cell_length_b 7.12\n_cell_length_c 7.12\n_cell_angle_alpha 75.92\n_cell_angle_beta 60.45\n_cell_angle_gamma 60.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlTe2\n_chemical_formula_sum 'K2 Al2 Te4'\n_cell_volume 268.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.0 0.0 1.0\n K K3 1 0.25 0.0 0.0 1.0\n Al Al0 1 0.75 0.5 0.5 1.0\n Al Al1 1 0.25 0.5 0.5 1.0\n Te Te4 1 0.16 0.5 0.17 1.0\n Te Te5 1 0.34 0.83 0.5 1.0\n Te Te6 1 0.66 0.17 0.5 1.0\n Te Te7 1 0.84 0.5 0.83 1.0\n", + "zmatrix": "K\nK 1 3.5\nAl 1 5.6 2 129\nAl 3 3.5 1 51 2 0\nTe 4 2.7 2 34 1 109\nTe 4 2.7 3 49 5 -90\nTe 3 2.7 4 49 1 -45\nTe 3 2.7 7 116 6 123", + "mbid": "mb-log-kvrh-07789", + "atom_sequences": "K K Al Al Te Te Te Te", + "atom_sequences_plusplus": "K K Al Al Te Te Te Te 7.02 7.12 7.12 75 60 60", + "crystal_text_llm": "7.0 7.1 7.1\n75 60 60\nK\n0.75 0.00 0.00\nK\n0.25 0.00 0.00\nAl\n0.75 0.50 0.50\nAl\n0.25 0.50 0.50\nTe\n0.16 0.50 0.17\nTe\n0.34 0.83 0.50\nTe\n0.66 0.17 0.50\nTe\n0.84 0.50 0.83", + "slices": "K K Al Al Te Te Te Te 0 7 o - - 0 7 o o - 0 5 o - o 0 5 + - - 0 1 o o o 0 1 + o o 0 4 o o o 0 4 + - o 0 6 o o - 0 6 o o o 1 4 o - o 1 4 o o o 1 7 - o - 1 7 o - - 1 6 - o o 1 6 o o - 1 5 o - - 1 5 o - o 2 6 o o o 2 5 o o o 2 4 + o o 2 7 o o o 3 4 o o o 3 7 - o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "P4/mmm\nFe (2a) [Fe@]123[Pd@@]45[Pd]673[Fe@]38[Pd@@]91[Pd]1%102[Fe@@]24[Pd]4%115[Fe]5%1261[Pd]139[Pd]%1025[Fe@]%111[Pd]784%12\nPd (2d) [Fe]1234[Fe]567[Pd@@]83[Fe]39%10[Pd@@]%112[Fe@@]21[Fe@@]16[Pd@]67[Fe]78%10[Pd]8453[Fe]39%11[Pd@]21[Fe]6783", + "composition": "Fe2Pd2", + "cif_symmetrized": "data_FePd\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.72\n_cell_length_b 2.72\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural FePd\n_chemical_formula_sum 'Fe1 Pd1'\n_cell_volume 27.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_FePd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePd\n_chemical_formula_sum 'Fe2 Pd2'\n_cell_volume 55.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nPd 1 2.7 2 60\nPd 1 2.7 2 60 3 -71", + "mbid": "mb-log-kvrh-07790", + "atom_sequences": "Fe Fe Pd Pd", + "atom_sequences_plusplus": "Fe Fe Pd Pd 3.78 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Fe Pd 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@]26[Ti@@]37[Ti@@]18[Ti@@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", + "composition": "CTi3Tl", + "cif_symmetrized": "data_Ti3TlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3TlC\n_chemical_formula_sum 'Ti3 Tl1 C1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3TlC\n_chemical_formula_sum 'Ti3 Tl1 C1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Ti Ti3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTl 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-07791", + "atom_sequences": "Ti Ti Ti Tl C", + "atom_sequences_plusplus": "Ti Ti Ti Tl C 4.26 4.26 4.26 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ti Ti Ti Tl C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P6/mmm\nZr (1a) [Co]1234[Co]567[B]83[Co]39%10[B]%112[Co]2%121[Zr]1%1345[Co]456[B]67[Co]789[Co]896[B]65[Co]5%134[Co]421[B]1%12[Co]23%11[Co]3%111[B]54[Co]96%11[Zr]%107823.[Zr]\nB (2c) [Co@]123[Zr@@]45[Co]673[Co]382[Zr@]21[Co@@]14[Co]495[Co]21([B]634)[Zr]789\nCo (3g) [Zr][B@]12[Co]3[Co@]41[Co]152([B@]34[Zr])[Co@]23[B@@]1([Co]3[B@@]52[Zr])[Zr]", + "composition": "B2Co3Zr", + "cif_symmetrized": "data_ZrCo3B2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ZrCo3B2\n_chemical_formula_sum 'Zr1 Co3 B2'\n_cell_volume 62.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n B B2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ZrCo3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo3B2\n_chemical_formula_sum 'Zr1 Co3 B2'\n_cell_volume 62.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr5 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.5 0.5 0.5 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Zr\nCo 1 2.9\nCo 2 2.4 1 65\nCo 2 2.4 1 65 3 -146\nB 3 2.1 2 54 1 79\nB 2 2.1 4 54 1 79", + "mbid": "mb-log-kvrh-07799", + "atom_sequences": "Zr Co Co Co B B", + "atom_sequences_plusplus": "Zr Co Co Co B B 4.87 4.87 3.03 90 90 120", + "crystal_text_llm": "4.9 4.9 3.0\n90 90 119\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00", + "slices": "Zr Co Co Co B B 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 0 o o + 1 5 o o o 1 5 o o + 1 2 o + o 1 2 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o o + 2 3 o - o 2 3 + o o 2 5 o - o 2 5 o - + 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "Cmcm\nSi (2c) [Al]12[Al]3[Fe]452[Si]2678[Fe@]91[Fe@]32[Si]169[Fe@@]27[Al]5[Al]4[Fe@@]812\nSi (2c) [Si]1[Fe@]23[Fe]456[Fe]783[Si]392[Fe]2%101[Si]1473[Fe]32([Fe]9%101[Si]8)[Al]5[Al]63\nFe (2c) [Si][Fe]123([Si])[Si]4[Al]5[Si]672[Al@@]3([Si]1[Al]57)[Al]46\nFe (4f) [Al]12[Al]3[Si]4[Fe]5678[Si]3[Si@@]37[Fe]79%105[Si]1[Si@@]9([Si]27)[Fe@]83[Si@@]46%10\nSi (4f) [Si]1[Fe@]23[Al][Fe@]45[Si]6783[Fe@]1([Al]4)[Si]7[Fe@]58[Si]26\nAl (4f) [Si]1[Fe]234[Si]5[Al@]63[Fe]371[Al]1894[Si]2[Fe]([Si]71)[Al]9[Fe@]58[Si]63", + "composition": "Al4Fe6Si8", + "cif_symmetrized": "data_Al2Fe3Si4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.65\n_cell_length_b 12.22\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Al2Fe3Si4\n_chemical_formula_sum 'Al8 Fe12 Si16'\n_cell_volume 449.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.0 0.06 0.61 1.0\n Fe Fe1 8 0.0 0.15 0.13 1.0\n Fe Fe2 4 0.0 0.35 0.25 1.0\n Si Si3 8 0.0 0.32 0.01 1.0\n Si Si4 4 0.0 0.26 0.75 1.0\n Si Si5 4 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_Al2Fe3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 6.37\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Fe3Si4\n_chemical_formula_sum 'Al4 Fe6 Si8'\n_cell_volume 224.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.06 0.12 0.89 1.0\n Al Al1 1 0.94 0.88 0.11 1.0\n Al Al2 1 0.06 0.12 0.61 1.0\n Al Al3 1 0.94 0.88 0.39 1.0\n Fe Fe4 1 0.15 0.3 0.37 1.0\n Fe Fe5 1 0.85 0.7 0.63 1.0\n Fe Fe6 1 0.15 0.3 0.13 1.0\n Fe Fe7 1 0.85 0.7 0.87 1.0\n Fe Fe8 1 0.35 0.7 0.25 1.0\n Fe Fe9 1 0.65 0.3 0.75 1.0\n Si Si10 1 0.32 0.64 0.49 1.0\n Si Si11 1 0.68 0.36 0.51 1.0\n Si Si12 1 0.32 0.64 0.01 1.0\n Si Si13 1 0.68 0.36 0.99 1.0\n Si Si14 1 0.55 0.09 0.25 1.0\n Si Si15 1 0.45 0.91 0.75 1.0\n Si Si16 1 0.74 0.48 0.25 1.0\n Si Si17 1 0.26 0.52 0.75 1.0\n", + "zmatrix": "Al\nAl 1 9.4\nAl 1 2.8 2 33\nAl 2 2.8 3 45 1 0\nFe 3 2.6 4 43 2 -13\nFe 4 2.6 5 70 3 0\nFe 5 2.5 2 56 4 180\nFe 6 2.5 1 56 3 180\nFe 2 2.6 4 56 5 32\nFe 1 2.6 3 56 6 -32\nSi 6 2.3 5 33 9 48\nSi 5 2.3 6 33 10 -48\nSi 7 2.4 9 55 2 -46\nSi 8 2.4 10 55 1 46\nSi 7 2.6 5 61 12 47\nSi 6 2.6 8 61 11 47\nSi 9 2.3 15 27 5 131\nSi 10 2.3 16 27 6 -131", + "mbid": "mb-log-kvrh-07801", + "atom_sequences": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 3.65 6.37 10.08 90 90 106", + "crystal_text_llm": "3.6 6.4 10.1\n90 90 106\nAl\n0.06 0.12 0.89\nAl\n0.94 0.88 0.11\nAl\n0.06 0.12 0.61\nAl\n0.94 0.88 0.39\nFe\n0.15 0.30 0.37\nFe\n0.85 0.70 0.63\nFe\n0.15 0.30 0.13\nFe\n0.85 0.70 0.87\nFe\n0.35 0.70 0.25\nFe\n0.65 0.30 0.75\nSi\n0.32 0.64 0.49\nSi\n0.68 0.36 0.51\nSi\n0.32 0.64 0.01\nSi\n0.68 0.36 0.99\nSi\n0.55 0.09 0.25\nSi\n0.45 0.91 0.75\nSi\n0.74 0.48 0.25\nSi\n0.26 0.52 0.75", + "slices": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 0 15 - - o 0 15 o - o 0 9 - o o 0 9 o o o 0 13 - o o 0 13 o o o 0 7 - - o 0 1 - - + 0 17 o o o 0 2 o o o 0 6 o o + 1 12 o o o 1 12 + o o 1 16 o o o 1 8 o o o 1 8 + o o 1 14 o + o 1 14 + + o 1 7 o o - 1 6 + + o 1 3 o o o 2 15 - - o 2 15 o - o 2 11 - o o 2 11 o o o 2 9 - o o 2 9 o o o 2 3 - - o 2 5 - - o 2 4 o o o 2 17 o o o 3 16 o o o 3 8 o o o 3 8 + o o 3 10 o o o 3 10 + o o 3 14 o + o 3 14 + + o 3 5 o o o 3 4 + + o 4 14 - o o 4 14 o o o 4 16 - o o 4 16 o o o 4 11 - o o 4 11 o o o 4 8 o o o 4 6 o o o 4 10 o o o 5 11 o o o 5 10 o o o 5 10 + o o 5 17 o o o 5 17 + o o 5 15 o o o 5 15 + o o 5 9 o o o 5 7 o o o 6 14 - o o 6 14 o o o 6 13 - o - 6 13 o o - 6 16 - o o 6 16 o o o 6 12 o o o 6 8 o o o 7 17 o o o 7 17 + o o 7 12 o o + 7 12 + o + 7 13 o o o 7 15 o o o 7 15 + o o 7 9 o o o 8 16 - o o 8 16 o o o 8 12 o o o 8 10 o o o 8 14 o + o 9 15 o - o 9 17 o o o 9 17 + o o 9 11 o o o 9 13 o o o 10 11 - o o 10 11 o o o 10 17 o o o 11 16 o o o 12 13 - o - 12 13 o o - 12 17 o o - 13 16 o o + 14 16 o o o 15 17 o o o " + }, + { + "local_env": "P4/nbm\nK (2a) [K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nPr (2b) [Te][Pr]([Te])([Te])([Te])([Te])[Te].[Te].[Te]\nTe (8m) [K][Te][Pr][Te][Te][Pr]([Te][Te])[Te][K]", + "composition": "K2Pr2Te8", + "cif_symmetrized": "data_KPrTe4\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural KPrTe4\n_chemical_formula_sum 'K2 Pr2 Te8'\n_cell_volume 438.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Pr Pr1 2 0.0 0.0 0.5 1.0\n Te Te2 8 0.14 0.36 0.28 1.0\n", + "cif_p1": "data_KPrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrTe4\n_chemical_formula_sum 'K2 Pr2 Te8'\n_cell_volume 438.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.0 1.0\n K K1 1 0.25 0.25 0.0 1.0\n Pr Pr10 1 0.75 0.75 0.5 1.0\n Pr Pr11 1 0.25 0.25 0.5 1.0\n Te Te2 1 0.61 0.11 0.28 1.0\n Te Te3 1 0.39 0.61 0.28 1.0\n Te Te4 1 0.11 0.89 0.28 1.0\n Te Te5 1 0.61 0.39 0.72 1.0\n Te Te6 1 0.89 0.11 0.72 1.0\n Te Te7 1 0.89 0.39 0.28 1.0\n Te Te8 1 0.11 0.61 0.72 1.0\n Te Te9 1 0.39 0.89 0.72 1.0\n", + "zmatrix": "K\nK 1 4.9\nPr 1 4.5 2 90\nPr 2 4.5 3 48 1 180\nTe 4 3.3 2 54 3 -67\nTe 4 3.3 3 42 2 -28\nTe 6 2.8 4 108 3 -112\nTe 3 3.3 4 42 5 -100\nTe 8 2.8 5 71 3 -114\nTe 5 2.8 3 39 1 59\nTe 4 3.3 8 70 6 -84\nTe 11 2.8 3 39 8 120", + "mbid": "mb-log-kvrh-07807", + "atom_sequences": "K K Pr Pr Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "K K Pr Pr Te Te Te Te Te Te Te Te 6.97 6.97 9.03 90 90 90", + "crystal_text_llm": "7.0 7.0 9.0\n90 90 90\nK\n0.75 0.75 0.00\nK\n0.25 0.25 0.00\nPr\n0.75 0.75 0.50\nPr\n0.25 0.25 0.50\nTe\n0.61 0.11 0.28\nTe\n0.39 0.61 0.28\nTe\n0.11 0.89 0.28\nTe\n0.61 0.39 0.72\nTe\n0.89 0.11 0.72\nTe\n0.89 0.39 0.28\nTe\n0.11 0.61 0.72\nTe\n0.39 0.89 0.72", + "slices": "K K Pr Pr Te Te Te Te Te Te Te Te 0 7 o o - 0 5 o o o 0 11 o o - 0 4 o + o 0 10 + o - 0 9 o o o 0 8 o + - 0 6 + o o 1 8 - o - 1 6 o - o 1 10 o o - 1 9 - o o 1 11 o - - 1 4 o o o 1 7 o o - 1 5 o o o 2 5 o o o 2 7 o o o 2 4 o + o 2 11 o o o 2 9 o o o 2 10 + o o 2 6 + o o 2 8 o + o 3 6 o - o 3 8 - o o 3 9 - o o 3 10 o o o 3 4 o o o 3 11 o - o 3 5 o o o 3 7 o o o 4 6 o - o 4 6 + - o 4 5 o - o 4 5 o o o 4 9 o o o 5 9 - o o 5 9 o o o 5 6 o o o 6 9 - o o 6 9 - + o 7 11 o - o 7 11 o o o 7 10 o o o 7 10 + o o 7 8 o o o 8 11 o - o 8 11 + - o 8 10 + - o 8 10 + o o 10 11 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Sn][Nd]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Nd]234[Sn][Nd]561[Sn]14[Nd]4([Sn]2)([Sn]3)[Sn][Nd]1([Sn]5)([Sn]6)[Sn]4", + "composition": "NdSn3", + "cif_symmetrized": "data_NdSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdSn3\n_chemical_formula_sum 'Nd1 Sn3'\n_cell_volume 109.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSn3\n_chemical_formula_sum 'Nd1 Sn3'\n_cell_volume 109.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Nd\nSn 1 3.4\nSn 1 3.4 2 60\nSn 2 3.4 3 60 1 71", + "mbid": "mb-log-kvrh-07816", + "atom_sequences": "Nd Sn Sn Sn", + "atom_sequences_plusplus": "Nd Sn Sn Sn 4.78 4.78 4.78 90 90 90", + "crystal_text_llm": "4.8 4.8 4.8\n90 90 90\nNd\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", + "slices": "Nd Sn Sn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P-1\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1e) F[Zr](F)(F)(F)(F)F\nF (2i) F[Cu].[Zr]\nF (2i) F[Cu].[Zr]\nF (2i) F[Zr].[Cu]", + "composition": "CuF6Zr", + "cif_symmetrized": "data_ZrCuF6\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.68\n_cell_angle_alpha 119.25\n_cell_angle_beta 118.16\n_cell_angle_gamma 90.52\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 129.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 2 0.21 0.72 0.01 1.0\n F F3 2 0.24 0.17 0.92 1.0\n F F4 2 0.29 0.3 0.52 1.0\n", + "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 90.52\n_cell_angle_beta 118.69\n_cell_angle_gamma 119.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 129.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.99 0.2 0.71 1.0\n F F3 1 0.52 0.23 0.22 1.0\n F F4 1 0.01 0.8 0.29 1.0\n F F5 1 0.48 0.77 0.78 1.0\n F F6 1 0.08 0.32 0.25 1.0\n F F7 1 0.92 0.68 0.75 1.0\n", + "zmatrix": "Zr\nCu 1 3.9\nF 2 4.6 1 94\nF 2 2.2 3 27 1 101\nF 1 2.1 2 98 4 88\nF 1 2.0 5 89 4 71\nF 2 2.0 1 13 6 -43\nF 4 2.9 3 61 6 25", + "mbid": "mb-log-kvrh-07819", + "atom_sequences": "Zr Cu F F F F F F", + "atom_sequences_plusplus": "Zr Cu F F F F F F 5.76 5.59 5.59 90 118 119", + "crystal_text_llm": "5.8 5.6 5.6\n90 118 119\nZr\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.99 0.20 0.71\nF\n0.52 0.23 0.22\nF\n0.01 0.80 0.29\nF\n0.48 0.77 0.78\nF\n0.08 0.32 0.25\nF\n0.92 0.68 0.75", + "slices": "Zr Cu F F F F F F 0 3 - o o 0 4 o o o 0 7 - o o 0 6 o o o 0 2 - o o 0 5 o o o 1 5 - - - 1 2 - o - 1 6 o o o 1 7 - - - 1 4 o - o 1 3 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [Co]S([Sb])([Co])[Co]\nSb (2a) [Co][Sb]([Co])[Co].[S]\nCo (2a) [S][Co]([Sb])([Sb])([Sb])([S])[S]", + "composition": "Co2S2Sb2", + "cif_symmetrized": "data_CoSbS\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.64\n_cell_length_b 4.85\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co2 Sb2 S2'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.28 1.0 1.0\n Sb Sb1 2 0.0 0.04 0.37 1.0\n S S2 2 0.0 0.46 0.64 1.0\n", + "cif_p1": "data_CoSbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 4.85\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co2 Sb2 S2'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co2 1 0.0 0.28 1.0 1.0\n Co Co3 1 0.5 0.72 0.5 1.0\n Sb Sb4 1 0.0 0.04 0.37 1.0\n Sb Sb5 1 0.5 0.96 0.87 1.0\n S S0 1 0.5 0.54 0.14 1.0\n S S1 1 0.0 0.46 0.64 1.0\n", + "zmatrix": "Co\nCo 1 4.0\nSb 2 3.9 1 58\nSb 2 2.5 1 68 3 174\nS 2 2.3 3 60 4 -175\nS 1 2.3 2 30 3 -43", + "mbid": "mb-log-kvrh-07821", + "atom_sequences": "Co Co Sb Sb S S", + "atom_sequences_plusplus": "Co Co Sb Sb S S 3.64 4.85 5.84 90 90 90", + "crystal_text_llm": "3.6 4.9 5.8\n90 90 90\nCo\n0.00 0.28 1.00\nCo\n0.50 0.72 0.50\nSb\n0.00 0.04 0.37\nSb\n0.50 0.96 0.87\nS\n0.50 0.54 0.14\nS\n0.00 0.46 0.64", + "slices": "Co Co Sb Sb S S 0 3 - - o 0 3 o - o 0 4 - o + 0 4 o o + 0 2 o o + 0 5 o o o 1 5 o o o 1 5 + o o 1 2 o + o 1 2 + + o 1 4 o o o 1 3 o o o 2 5 o o o 3 4 o o + " + }, + { + "local_env": "Pmn2_1\nO (2a) [Mn]O[Co].[Mn][Mn]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Mn].[Co]\nCo (2a) [O][Co]([O])([O])([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (4b) [Mn]O[Co].[Mn].[Co]\nO (4b) [Mn]O[Mn].[Co]\nMn (4b) [O][Mn]([O])([O])([O])([O])[O]", + "composition": "Co4Mn6O16", + "cif_symmetrized": "data_Mn3(CoO4)2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 5.87\n_cell_length_b 5.02\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Mn3(CoO4)2\n_chemical_formula_sum 'Mn6 Co4 O16'\n_cell_volume 277.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.24 0.16 0.0 1.0\n Mn Mn1 2 0.0 0.33 0.5 1.0\n Co Co2 2 0.0 0.66 0.82 1.0\n Co Co3 2 0.0 0.67 0.21 1.0\n O O4 4 0.22 0.52 0.38 1.0\n O O5 4 0.24 0.16 0.6 1.0\n O O6 2 0.0 0.03 0.89 1.0\n O O7 2 0.0 0.32 0.11 1.0\n O O8 2 0.0 0.66 0.61 1.0\n O O9 2 0.0 1.0 0.39 1.0\n", + "cif_p1": "data_Mn3(CoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.87\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(CoO4)2\n_chemical_formula_sum 'Mn6 Co4 O16'\n_cell_volume 277.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.16 0.76 1.0 1.0\n Mn Mn1 1 0.84 0.74 0.5 1.0\n Mn Mn2 1 0.84 0.26 0.5 1.0\n Mn Mn3 1 0.16 0.24 1.0 1.0\n Mn Mn4 1 0.67 0.5 0.0 1.0\n Mn Mn5 1 0.33 0.0 0.5 1.0\n Co Co6 1 0.67 0.0 0.79 1.0\n Co Co7 1 0.33 0.5 0.29 1.0\n Co Co8 1 0.34 0.5 0.68 1.0\n Co Co9 1 0.66 0.0 0.18 1.0\n O O10 1 0.84 0.26 0.9 1.0\n O O11 1 0.16 0.24 0.4 1.0\n O O12 1 0.16 0.76 0.4 1.0\n O O13 1 0.84 0.74 0.9 1.0\n O O14 1 0.52 0.22 0.62 1.0\n O O15 1 0.48 0.28 0.12 1.0\n O O16 1 0.48 0.72 0.12 1.0\n O O17 1 0.52 0.78 0.62 1.0\n O O18 1 0.32 0.0 0.89 1.0\n O O19 1 0.68 0.5 0.39 1.0\n O O20 1 0.34 0.5 0.89 1.0\n O O21 1 0.66 0.0 0.39 1.0\n O O22 1 1.0 0.0 0.61 1.0\n O O23 1 0.0 0.5 0.11 1.0\n O O24 1 0.97 0.5 0.61 1.0\n O O25 1 0.03 0.0 0.11 1.0\n", + "zmatrix": "Mn\nMn 1 5.8\nMn 2 2.8 1 91\nMn 1 3.0 3 63 2 -180\nMn 2 5.0 3 73 1 -134\nMn 3 3.0 4 59 2 -126\nCo 6 3.2 3 62 4 -38\nCo 5 3.2 3 45 2 -73\nCo 2 3.4 3 65 6 34\nCo 5 3.4 6 32 3 92\nO 7 2.0 9 73 4 -80\nO 6 1.9 8 26 9 92\nO 8 2.0 12 98 9 -48\nO 11 2.8 9 66 1 -57\nO 9 2.0 3 32 6 36\nO 10 2.0 5 31 8 34\nO 5 2.0 8 41 16 163\nO 9 2.0 2 32 13 -73\nO 4 1.9 7 27 11 -157\nO 3 1.9 2 42 8 14\nO 9 2.0 1 30 4 -34\nO 6 2.0 10 29 3 -34\nO 3 2.0 7 47 22 -81\nO 8 2.3 17 74 16 -78\nO 3 1.9 2 42 20 -173\nO 16 2.8 24 65 12 70", + "mbid": "mb-log-kvrh-07842", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 5.02 5.87 9.4 90 90 90", + "crystal_text_llm": "5.0 5.9 9.4\n90 90 90\nMn\n0.16 0.76 1.00\nMn\n0.84 0.74 0.50\nMn\n0.84 0.26 0.50\nMn\n0.16 0.24 1.00\nMn\n0.67 0.50 0.00\nMn\n0.33 0.00 0.50\nCo\n0.67 0.00 0.79\nCo\n0.33 0.50 0.29\nCo\n0.34 0.50 0.68\nCo\n0.66 0.00 0.18\nO\n0.84 0.26 0.90\nO\n0.16 0.24 0.40\nO\n0.16 0.76 0.40\nO\n0.84 0.74 0.90\nO\n0.52 0.22 0.62\nO\n0.48 0.28 0.12\nO\n0.48 0.72 0.12\nO\n0.52 0.78 0.62\nO\n0.32 0.00 0.89\nO\n0.68 0.50 0.39\nO\n0.34 0.50 0.89\nO\n0.66 0.00 0.39\nO\n1.00 0.00 0.61\nO\n0.00 0.50 0.11\nO\n0.97 0.50 0.61\nO\n0.03 0.00 0.11", + "slices": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 0 13 - o o 0 23 o o + 0 25 o + + 0 20 o o o 0 16 o o + 0 18 o + o 1 19 o o o 1 21 o + o 1 17 o o o 1 24 o o o 1 12 + o o 1 22 o + o 2 21 o o o 2 14 o o o 2 19 o o o 2 11 + o o 2 22 o o o 2 24 o o o 3 25 o o + 3 10 - o o 3 23 o o + 3 18 o o o 3 20 o o o 3 15 o o + 4 15 o o o 4 20 o o - 4 16 o o o 4 10 o o - 4 13 o o - 4 23 + o o 5 12 o - o 5 11 o o o 5 22 - o o 5 17 o - o 5 21 o o o 5 14 o o o 6 17 o - o 6 14 o o o 6 18 o o o 6 13 o - o 6 22 o o o 6 10 o o o 7 11 o o o 7 23 o o o 7 12 o o o 7 15 o o o 7 16 o o o 7 19 o o o 8 24 - o o 8 14 o o o 8 17 o o o 8 20 o o o 9 16 o - o 9 15 o o o 9 21 o o o 9 25 + o o " + }, + { + "local_env": "Pm-3m\nSb (1a) [Sb]12[Rh]345[Rh]671[Rh]123[Rh@]23[Rh@]87[Rh@]76[Rh@]65[Rh@]54[Rh@@]12[Rh@]15[Rh@]76[Rh@]381\nRh (3c) [Rh]1[Rh]2[Rh]3[Rh]1[Rh]1456[Rh]789[Sb]2[Rh@]27[Sb]3[Rh]362[Sb]4[Rh]593[Sb]18", + "composition": "Rh3Sb", + "cif_symmetrized": "data_SbRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SbRh3\n_chemical_formula_sum 'Sb1 Rh3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SbRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRh3\n_chemical_formula_sum 'Sb1 Rh3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sb\nRh 1 2.8\nRh 2 2.8 1 60\nRh 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-07850", + "atom_sequences": "Sb Rh Rh Rh", + "atom_sequences_plusplus": "Sb Rh Rh Rh 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "Sb Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/m\nN (2i) N#[Tc]\nN (2i) [N][N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N]\nTc (2i) [N][Tc]([N])([N])([N])[N]\nN (2i) [Sr][N]12[Tc][N][Tc]2[N][Tc]1", + "composition": "N6Sr2Tc2", + "cif_symmetrized": "data_SrTcN3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.55\n_cell_length_b 3.77\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural SrTcN3\n_chemical_formula_sum 'Sr4 Tc4 N12'\n_cell_volume 306.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.5 0.33 1.0\n Tc Tc1 4 0.16 0.0 0.86 1.0\n N N2 4 0.01 0.0 0.91 1.0\n N N3 4 0.16 0.0 0.6 1.0\n N N4 4 0.18 0.5 0.99 1.0\n", + "cif_p1": "data_SrTcN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.55\n_cell_length_c 6.71\n_cell_angle_alpha 104.36\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTcN3\n_chemical_formula_sum 'Sr2 Tc2 N6'\n_cell_volume 153.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.77 0.67 1.0\n Sr Sr1 1 0.62 0.23 0.33 1.0\n Tc Tc2 1 0.84 0.69 0.14 1.0\n Tc Tc3 1 0.16 0.31 0.86 1.0\n N N4 1 0.68 0.36 0.99 1.0\n N N5 1 0.99 0.99 0.09 1.0\n N N6 1 0.01 0.01 0.91 1.0\n N N7 1 0.84 0.69 0.4 1.0\n N N8 1 0.32 0.64 0.01 1.0\n N N9 1 0.16 0.31 0.6 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTc 2 3.4 1 64\nTc 1 3.4 2 64 3 -180\nN 4 2.1 1 96 2 81\nN 3 2.0 1 104 2 -174\nN 4 2.0 5 89 2 104\nN 3 1.8 1 30 2 -60\nN 3 2.1 6 89 8 114\nN 4 1.8 2 30 1 60", + "mbid": "mb-log-kvrh-07851", + "atom_sequences": "Sr Sr Tc Tc N N N N N N", + "atom_sequences_plusplus": "Sr Sr Tc Tc N N N N N N 3.77 6.55 6.71 104 90 106", + "crystal_text_llm": "3.8 6.6 6.7\n104 90 106\nSr\n0.38 0.77 0.67\nSr\n0.62 0.23 0.33\nTc\n0.84 0.69 0.14\nTc\n0.16 0.31 0.86\nN\n0.68 0.36 0.99\nN\n0.99 0.99 0.09\nN\n0.01 0.01 0.91\nN\n0.84 0.69 0.40\nN\n0.32 0.64 0.01\nN\n0.16 0.31 0.60", + "slices": "Sr Sr Tc Tc N N N N N N 0 7 - o o 0 7 o o o 0 8 o o + 0 9 o o o 0 6 o + o 0 6 + + o 1 5 - - o 1 5 o - o 1 9 o o o 1 9 + o o 1 7 o o o 1 4 o o - 2 8 o o o 2 8 + o o 2 4 o o - 2 5 o o o 2 7 o o o 3 6 o o o 3 4 - o o 3 4 o o o 3 9 o o o 3 8 o o + 5 6 + + - " + }, + { + "local_env": "R3c\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Nb]O[Nb]([Na])[Na]", + "composition": "Na2Nb2O6", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 14.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na6 Nb6 O18'\n_cell_volume 377.7\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.23 1.0\n Nb Nb1 6 0.0 0.0 0.49 1.0\n O O2 18 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 5.68\n_cell_angle_alpha 58.78\n_cell_angle_beta 58.78\n_cell_angle_gamma 58.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.27 0.27 0.27 1.0\n Na Na7 1 0.77 0.77 0.77 1.0\n Nb Nb8 1 0.01 0.01 0.01 1.0\n Nb Nb9 1 0.51 0.51 0.51 1.0\n O O0 1 0.24 0.82 0.68 1.0\n O O1 1 0.82 0.68 0.24 1.0\n O O2 1 0.68 0.24 0.82 1.0\n O O3 1 0.18 0.32 0.74 1.0\n O O4 1 0.74 0.18 0.32 1.0\n O O5 1 0.32 0.74 0.18 1.0\n", + "zmatrix": "Na\nNa 1 7.0\nNb 1 3.7 2 180\nNb 1 3.4 2 0 3 90\nO 4 1.9 2 61 1 -179\nO 4 1.9 5 98 2 -50\nO 4 1.9 5 98 6 100\nO 4 2.2 1 49 5 60\nO 4 2.2 1 49 8 120\nO 4 2.2 1 49 9 120", + "mbid": "mb-log-kvrh-07853", + "atom_sequences": "Na Na Nb Nb O O O O O O", + "atom_sequences_plusplus": "Na Na Nb Nb O O O O O O 5.68 5.68 5.68 58 58 58", + "crystal_text_llm": "5.7 5.7 5.7\n58 58 58\nNa\n0.27 0.27 0.27\nNa\n0.77 0.77 0.77\nNb\n0.01 0.01 0.01\nNb\n0.51 0.51 0.51\nO\n0.24 0.82 0.68\nO\n0.82 0.68 0.24\nO\n0.68 0.24 0.82\nO\n0.18 0.32 0.74\nO\n0.74 0.18 0.32\nO\n0.32 0.74 0.18", + "slices": "Na Na Nb Nb O O O O O O 0 4 o - o 0 5 - o o 0 7 o o o 0 6 o o - 0 8 o o o 0 9 o o o 1 9 o o + 1 7 + o o 1 5 o o + 1 8 o + o 1 4 + o o 1 6 o + o 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 7 o o - 3 7 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) I[Ti](I)(I)(I)(I)I\nCs (2d) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (6h) [Ti][Ti]I", + "composition": "Cs2I6Ti2", + "cif_symmetrized": "data_CsTiI3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 8.34\n_cell_length_b 8.34\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsTiI3\n_chemical_formula_sum 'Cs2 Ti2 I6'\n_cell_volume 421.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n I I2 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_CsTiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.34\n_cell_length_b 8.34\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTiI3\n_chemical_formula_sum 'Cs2 Ti2 I6'\n_cell_volume 421.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.67 0.33 0.25 1.0\n Cs Cs1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n I I4 1 0.84 0.16 0.75 1.0\n I I5 1 0.68 0.84 0.25 1.0\n I I6 1 0.16 0.84 0.25 1.0\n I I7 1 0.32 0.16 0.75 1.0\n I I8 1 0.84 0.68 0.75 1.0\n I I9 1 0.16 0.32 0.25 1.0\n", + "zmatrix": "Cs\nCs 1 6.0\nTi 1 5.1 2 80\nTi 3 3.5 2 43 1 98\nI 1 4.3 4 90 2 90\nI 1 4.2 2 46 4 136\nI 2 4.3 6 61 4 -90\nI 4 2.9 2 55 1 63\nI 2 4.2 6 59 1 58\nI 3 2.9 4 53 1 -60", + "mbid": "mb-log-kvrh-07862", + "atom_sequences": "Cs Cs Ti Ti I I I I I I", + "atom_sequences_plusplus": "Cs Cs Ti Ti I I I I I I 8.34 8.34 7.0 90 90 120", + "crystal_text_llm": "8.3 8.3 7.0\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nI\n0.84 0.16 0.75\nI\n0.68 0.84 0.25\nI\n0.16 0.84 0.25\nI\n0.32 0.16 0.75\nI\n0.84 0.68 0.75\nI\n0.16 0.32 0.25", + "slices": "Cs Cs Ti Ti I I I I I I 0 7 o o - 0 7 o o o 0 9 o o o 0 9 + o o 0 6 o - o 0 6 + o o 0 5 o o o 0 5 o - o 0 4 o o - 0 4 o o o 0 8 o o - 0 8 o o o 1 9 o o o 1 9 o o + 1 4 - o o 1 4 o + o 1 6 o o o 1 6 o o + 1 7 o + o 1 7 o o o 1 8 - o o 1 8 o o o 1 5 o o o 1 5 o o + 2 8 - - - 2 5 - - o 2 4 - o - 2 6 o - o 2 7 o o - 2 9 o o o 3 5 - - o 3 8 - - o 3 4 - o o 3 6 o - o 3 9 o o o 3 7 o o o " + }, + { + "local_env": "C2\nO (2c) [Mn]O[Mn]([Na])[Na].[Na][Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]", + "composition": "Mn4Na8O12", + "cif_symmetrized": "data_Na2MnO3\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 6.42\n_cell_length_b 8.85\n_cell_length_c 18.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Na2MnO3\n_chemical_formula_sum 'Na32 Mn16 O48'\n_cell_volume 1037.95\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 16 0.0 0.0 0.26 1.0\n Na Na1 16 0.0 0.0 0.42 1.0\n Mn Mn2 16 0.0 0.0 0.08 1.0\n O O3 32 0.02 0.23 0.09 1.0\n O O4 16 0.05 0.25 0.25 1.0\n", + "cif_p1": "data_Na2MnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.68\n_cell_length_c 5.47\n_cell_angle_alpha 101.25\n_cell_angle_beta 71.94\n_cell_angle_gamma 78.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnO3\n_chemical_formula_sum 'Na8 Mn4 O12'\n_cell_volume 259.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.99 0.5 1.0\n Na Na1 1 0.58 0.84 0.42 1.0\n Na Na2 1 0.17 0.66 0.33 1.0\n Na Na3 1 0.74 0.51 0.26 1.0\n Na Na4 1 0.26 0.49 0.75 1.0\n Na Na5 1 0.33 0.34 0.17 1.0\n Na Na6 1 0.42 0.16 0.58 1.0\n Na Na7 1 0.5 0.01 0.0 1.0\n Mn Mn8 1 0.08 0.83 0.92 1.0\n Mn Mn9 1 0.67 0.67 0.83 1.0\n Mn Mn10 1 0.83 0.33 0.67 1.0\n Mn Mn11 1 0.92 0.17 0.08 1.0\n O O12 1 0.34 0.81 0.11 1.0\n O O13 1 0.85 0.81 0.7 1.0\n O O14 1 0.41 0.69 0.64 1.0\n O O15 1 0.9 0.69 0.05 1.0\n O O16 1 0.55 0.5 0.95 1.0\n O O17 1 0.95 0.5 0.55 1.0\n O O18 1 0.05 0.31 0.9 1.0\n O O19 1 0.64 0.31 0.41 1.0\n O O20 1 0.7 0.19 0.85 1.0\n O O21 1 0.11 0.19 0.34 1.0\n O O22 1 0.2 1.0 0.8 1.0\n O O23 1 0.81 1.0 0.2 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 64\nNa 3 3.0 2 58 1 -180\nNa 3 3.1 4 63 2 -111\nNa 3 2.8 5 61 4 74\nNa 5 3.0 6 64 4 -111\nNa 7 3.0 6 58 5 -180\nMn 1 3.1 5 31 3 -180\nMn 4 3.1 9 46 2 91\nMn 10 3.1 5 59 7 0\nMn 8 3.1 11 31 4 59\nO 3 2.3 1 51 2 -61\nO 10 2.0 2 51 4 121\nO 9 2.0 10 39 2 53\nO 2 2.3 4 51 13 -80\nO 11 2.0 10 39 5 -54\nO 11 2.0 10 39 4 54\nO 7 2.3 5 51 17 106\nO 12 2.0 11 39 7 53\nO 11 2.0 7 51 17 90\nO 6 2.3 8 51 7 -61\nO 9 2.0 1 46 2 62\nO 2 2.4 16 75 13 -95", + "mbid": "mb-log-kvrh-07870", + "atom_sequences": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O 5.47 9.68 5.47 101 71 78", + "crystal_text_llm": "5.5 9.7 5.5\n101 71 78\nNa\n0.01 0.99 0.50\nNa\n0.58 0.84 0.42\nNa\n0.17 0.66 0.33\nNa\n0.74 0.51 0.26\nNa\n0.26 0.49 0.75\nNa\n0.33 0.34 0.17\nNa\n0.42 0.16 0.58\nNa\n0.50 0.01 0.00\nMn\n0.08 0.83 0.92\nMn\n0.67 0.67 0.83\nMn\n0.83 0.33 0.67\nMn\n0.92 0.17 0.08\nO\n0.34 0.81 0.11\nO\n0.85 0.81 0.70\nO\n0.41 0.69 0.64\nO\n0.90 0.69 0.05\nO\n0.55 0.50 0.95\nO\n0.95 0.50 0.55\nO\n0.05 0.31 0.90\nO\n0.64 0.31 0.41\nO\n0.70 0.19 0.85\nO\n0.11 0.19 0.34\nO\n0.20 1.00 0.80\nO\n0.81 1.00 0.20", + "slices": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O 0 13 - o o 0 23 - o o 0 20 - + o 0 12 o o o 0 21 o + o 0 22 o o o 1 12 o o o 1 14 o o o 1 22 o o o 1 15 o o o 1 13 o o o 1 23 o o o 2 17 - o o 2 15 - o o 2 13 - o o 2 16 o o - 2 12 o o o 2 14 o o o 3 16 o o - 3 19 o o o 3 14 o o o 3 18 + o - 3 17 o o o 3 15 o o o 4 18 o o o 4 17 - o o 4 15 - o + 4 19 o o o 4 14 o o o 4 16 o o o 5 18 o o - 5 21 o o o 5 17 - o o 5 20 o o - 5 19 o o o 5 16 o o - 6 22 o - o 6 21 o o o 6 18 o o o 6 23 o - o 6 19 o o o 6 20 o o o 7 22 o - - 7 12 o - o 7 21 o o o 7 13 o - - 7 23 o - o 7 20 o o - 8 13 - o o 8 15 - o + 8 23 - o + 8 14 o o o 8 12 o o + 8 22 o o o 9 16 o o o 9 14 o o o 9 12 o o + 9 17 o o o 9 13 o o o 9 15 o o + 10 19 o o o 10 20 o o o 10 16 o o o 10 21 + o o 10 18 + o o 10 17 o o o 11 23 o - o 11 20 o o - 11 19 o o o 11 22 + - - 11 18 + o - 11 21 + o o 12 14 o o - 13 15 o o + 18 20 - o o 19 21 + o o " + }, + { + "local_env": "P2_1/c\nCd (2a) [P][Cd]([P])([P])[P].[P].[P]\nP (4e) [P]P([P])[P].[Cd]\nP (4e) [P][P]([Cd])([Cd])[P]", + "composition": "Cd2P8", + "cif_symmetrized": "data_CdP4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.33\n_cell_length_b 5.2\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CdP4\n_chemical_formula_sum 'Cd2 P8'\n_cell_volume 211.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.0 1.0\n P P1 4 0.26 0.21 0.75 1.0\n P P2 4 0.4 0.6 0.1 1.0\n", + "cif_p1": "data_CdP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.33\n_cell_length_c 7.71\n_cell_angle_alpha 99.12\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdP4\n_chemical_formula_sum 'Cd2 P8'\n_cell_volume 211.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd8 1 0.5 0.0 0.5 1.0\n Cd Cd9 1 0.0 0.0 0.0 1.0\n P P0 1 0.6 0.6 0.9 1.0\n P P1 1 0.1 0.4 0.6 1.0\n P P2 1 0.29 0.74 0.75 1.0\n P P3 1 0.79 0.26 0.75 1.0\n P P4 1 0.71 0.26 0.25 1.0\n P P5 1 0.21 0.74 0.25 1.0\n P P6 1 0.9 0.6 0.4 1.0\n P P7 1 0.4 0.4 0.1 1.0\n", + "zmatrix": "Cd\nCd 1 4.7\nP 1 4.1 2 126\nP 1 3.0 3 57 2 -30\nP 4 2.2 3 37 1 -147\nP 3 2.2 1 36 5 -159\nP 1 2.8 6 91 4 92\nP 4 3.5 7 56 5 78\nP 7 2.2 6 65 8 72\nP 8 2.2 7 34 2 -37", + "mbid": "mb-log-kvrh-07871", + "atom_sequences": "Cd Cd P P P P P P P P", + "atom_sequences_plusplus": "Cd Cd P P P P P P P P 5.2 5.33 7.71 99 90 90", + "crystal_text_llm": "5.2 5.3 7.7\n99 90 90\nCd\n0.50 0.00 0.50\nCd\n0.00 0.00 0.00\nP\n0.60 0.60 0.90\nP\n0.10 0.40 0.60\nP\n0.29 0.74 0.75\nP\n0.79 0.26 0.75\nP\n0.71 0.26 0.25\nP\n0.21 0.74 0.25\nP\n0.90 0.60 0.40\nP\n0.40 0.40 0.10", + "slices": "Cd Cd P P P P P P P P 0 7 o - o 0 4 o - o 0 3 o o o 0 8 o - o 0 6 o o o 0 5 o o o 1 2 - - - 1 5 - o - 1 6 - o o 1 4 o - - 1 7 o - o 1 9 o o o 2 9 o o + 2 4 o o o 2 5 o o o 3 5 - o o 3 8 - o o 3 4 o o o 6 9 o o o 6 8 o o o 7 8 - o o 7 9 o o o " + }, + { + "local_env": "C2/c\nO (2c) [Li][Ti](O[Ti]([Li])[Li])[Li]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (4f) [Li][Ti]O[Ti].[Li][Li].[Li]", + "composition": "Li4O6Ti2", + "cif_symmetrized": "data_Li2TiO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.22\n_cell_length_b 8.67\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Li2TiO3\n_chemical_formula_sum 'Li8 Ti4 O12'\n_cell_volume 213.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.08 0.75 1.0\n Li Li1 4 0.0 0.24 0.25 1.0\n Ti Ti2 4 0.0 0.41 0.75 1.0\n O O3 8 0.22 0.43 0.51 1.0\n O O4 4 0.25 0.25 0.0 1.0\n", + "cif_p1": "data_Li2TiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 8.95\n_cell_length_c 5.22\n_cell_angle_alpha 28.97\n_cell_angle_beta 54.95\n_cell_angle_gamma 59.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiO3\n_chemical_formula_sum 'Li4 Ti2 O6'\n_cell_volume 106.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.99 1.0\n Li Li1 1 0.0 0.66 0.02 1.0\n Li Li2 1 0.5 0.33 0.01 1.0\n Li Li3 1 0.5 0.68 0.98 1.0\n Ti Ti10 1 0.0 0.34 0.98 1.0\n Ti Ti11 1 0.5 0.99 0.02 1.0\n O O4 1 0.26 0.02 0.43 1.0\n O O5 1 0.24 0.31 0.57 1.0\n O O6 1 0.74 0.02 0.51 1.0\n O O7 1 0.25 0.67 0.5 1.0\n O O8 1 0.76 0.31 0.49 1.0\n O O9 1 0.75 0.67 0.5 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 2.9 2 61\nLi 2 7.3 1 91 3 -93\nTi 2 2.9 1 63 3 -112\nTi 4 2.9 5 52 2 0\nO 3 2.0 1 52 2 -122\nO 5 2.0 1 42 2 -59\nO 3 2.0 8 82 7 -96\nO 6 2.0 5 0 8 -177\nO 9 2.6 8 62 10 3\nO 6 2.0 4 47 10 -90", + "mbid": "mb-log-kvrh-07874", + "atom_sequences": "Li Li Li Li Ti Ti O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Ti Ti O O O O O O 5.76 8.95 5.22 28 54 59", + "crystal_text_llm": "5.8 8.9 5.2\n28 54 59\nLi\n0.00 0.00 0.99\nLi\n0.00 0.66 0.02\nLi\n0.50 0.33 0.01\nLi\n0.50 0.68 0.98\nTi\n0.00 0.34 0.98\nTi\n0.50 0.99 0.02\nO\n0.26 0.02 0.43\nO\n0.24 0.31 0.57\nO\n0.74 0.02 0.51\nO\n0.25 0.67 0.50\nO\n0.76 0.31 0.49\nO\n0.75 0.67 0.50", + "slices": "Li Li Li Li Ti Ti O O O O O O 0 11 - - + 0 10 - o o 0 8 - o + 0 9 o - + 0 6 o o o 0 7 o o o 1 10 - o o 1 8 - + - 1 11 - o o 1 7 o o o 1 9 o o - 1 6 o + - 2 6 o o o 2 7 o o o 2 9 o o - 2 10 o o - 2 8 o o o 2 11 o o - 3 7 o o + 3 9 o o + 3 6 o + o 3 11 o o o 3 10 o o + 3 8 o + o 4 8 - o + 4 10 - o + 4 11 - o o 4 7 o o o 4 6 o o + 4 9 o o o 5 9 o o o 5 7 o + - 5 6 o + o 5 11 o o o 5 8 o + - 5 10 o + - " + }, + { + "local_env": "P3_221\nSi (3a) [O][Si]([O])([O])[O]\nO (6c) [Si]O[Si]", + "composition": "O6Si3", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.48 0.33 1.0\n O O1 6 0.16 0.74 0.54 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si6 1 0.52 0.52 0.0 1.0\n Si Si7 1 0.0 0.48 0.33 1.0\n Si Si8 1 0.48 0.0 0.67 1.0\n O O0 1 0.26 0.41 0.21 1.0\n O O1 1 0.59 0.84 0.87 1.0\n O O2 1 0.16 0.74 0.54 1.0\n O O3 1 0.41 0.26 0.79 1.0\n O O4 1 0.74 0.16 0.46 1.0\n O O5 1 0.84 0.59 0.13 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nSi 1 4.5 2 71\nO 2 1.6 1 17 3 -21\nO 2 3.9 3 58 4 -112\nO 2 1.6 4 111 5 20\nO 3 1.6 5 19 4 -102\nO 3 1.6 7 111 4 57\nO 1 1.6 4 109 8 -28", + "mbid": "mb-log-kvrh-07882", + "atom_sequences": "Si Si Si O O O O O O", + "atom_sequences_plusplus": "Si Si Si O O O O O O 5.02 5.02 5.51 90 90 120", + "crystal_text_llm": "5.0 5.0 5.5\n90 90 119\nSi\n0.52 0.52 0.00\nSi\n0.00 0.48 0.33\nSi\n0.48 0.00 0.67\nO\n0.26 0.41 0.21\nO\n0.59 0.84 0.87\nO\n0.16 0.74 0.54\nO\n0.41 0.26 0.79\nO\n0.74 0.16 0.46\nO\n0.84 0.59 0.13", + "slices": "Si Si Si O O O O O O 0 3 o o o 0 4 o o - 0 6 o o - 0 8 o o o 1 7 - o o 1 8 - o o 1 3 o o o 1 5 o o o 2 5 o - o 2 6 o o o 2 4 o - o 2 7 o o o " + }, + { + "local_env": "I4/mmm\nZr (1a) [Ga][Zr]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nGa (1b) [Ga]12[Ga]3[Zr]1[Zr@]14[Ga]2[Ga]3[Zr@]23[Ga]4[Zr@@]43[Ga]3[Ga]1[Ga]2[Ga]43\nGa (2d) [Ga]1[Zr@]23[Ga][Zr@]4([Ga]2)[Ga]2[Zr]561[Ga][Zr]16([Ga]3[Ga]2[Ga]41)[Ga]5", + "composition": "Ga3Zr", + "cif_symmetrized": "data_ZrGa3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ZrGa3\n_chemical_formula_sum 'Zr2 Ga6'\n_cell_volume 141.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n Ga Ga2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.36\n_cell_angle_alpha 111.45\n_cell_angle_beta 111.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa3\n_chemical_formula_sum 'Zr1 Ga3'\n_cell_volume 70.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Zr\nGa 1 3.0\nGa 1 2.8 2 63\nGa 2 2.8 3 63 1 -74", + "mbid": "mb-log-kvrh-07902", + "atom_sequences": "Zr Ga Ga Ga", + "atom_sequences_plusplus": "Zr Ga Ga Ga 3.92 3.92 5.36 111 111 90", + "crystal_text_llm": "3.9 3.9 5.4\n111 111 90\nZr\n0.00 0.00 0.00\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nGa\n0.25 0.75 0.50", + "slices": "Zr Ga Ga Ga 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 o - o 1 2 o o o 1 2 o o + 1 2 + o + 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 2 3 o - - 2 3 o o - 2 3 o o o 2 3 + o o " + }, + { + "local_env": "I4/mcm\nMn (2a) [Sn]1[Sn]2[Mn]345678[Mn]9%101[Sn]4[Sn][Mn]23([Sn]7[Sn]6%10)[Sn]8[Sn]59\nSn (4h) [Sn]1[Mn]2345[Sn]6[Sn@@]73[Mn]3895[Sn]2[Sn]2[Mn]5%10%111[Sn@]43[Mn]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", + "composition": "Mn2Sn4", + "cif_symmetrized": "data_MnSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural MnSn2\n_chemical_formula_sum 'Mn4 Sn8'\n_cell_volume 237.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.25 1.0\n Sn Sn1 8 0.16 0.34 0.0 1.0\n", + "cif_p1": "data_MnSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 104.54\n_cell_angle_beta 104.54\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSn2\n_chemical_formula_sum 'Mn2 Sn4'\n_cell_volume 118.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.75 0.75 0.0 1.0\n Mn Mn1 1 0.25 0.25 0.0 1.0\n Sn Sn2 1 0.84 0.34 0.17 1.0\n Sn Sn3 1 0.16 0.66 0.83 1.0\n Sn Sn4 1 0.66 0.84 0.5 1.0\n Sn Sn5 1 0.34 0.16 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nSn 1 2.8 2 61\nSn 2 4.7 1 107 3 102\nSn 1 2.8 2 61 4 12\nSn 2 2.8 5 68 3 80", + "mbid": "mb-log-kvrh-07906", + "atom_sequences": "Mn Mn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Mn Mn Sn Sn Sn Sn 5.41 5.41 5.41 104 104 119", + "crystal_text_llm": "5.4 5.4 5.4\n104 104 119\nMn\n0.75 0.75 0.00\nMn\n0.25 0.25 0.00\nSn\n0.84 0.34 0.17\nSn\n0.16 0.66 0.83\nSn\n0.66 0.84 0.50\nSn\n0.34 0.16 0.50", + "slices": "Mn Mn Sn Sn Sn Sn 0 5 o o - 0 5 + + o 0 3 o o - 0 3 + o - 0 1 o o o 0 1 + + o 0 4 o o - 0 4 o o o 0 2 o + o 0 2 o o o 1 4 - - - 1 4 o o o 1 3 o o - 1 3 o - - 1 2 - o o 1 2 o o o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 o o o 2 5 + o o 2 5 + + o 2 3 o - - 2 3 + o - 2 3 + o o 2 4 o o o 2 4 o - - 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o + o 3 5 o + + 3 5 o o o 3 4 - - o 3 4 - o o 3 4 o o o 3 4 o o + 4 5 o + o 4 5 o o o 4 5 + + o " + }, + { + "local_env": null, + "composition": "MoS6Se2W3", + "cif_symmetrized": "data_MoW3(SeS3)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 36.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural MoW3(SeS3)2\n_chemical_formula_sum 'Mo1 W3 Se2 S6'\n_cell_volume 326.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.28 1.0\n W W1 1 0.33 0.67 0.09 1.0\n W W2 1 0.33 0.67 0.47 1.0\n W W3 1 0.67 0.33 0.66 1.0\n Se Se4 1 0.33 0.67 0.23 1.0\n Se Se5 1 0.33 0.67 0.33 1.0\n S S6 1 0.33 0.67 0.61 1.0\n S S7 1 0.33 0.67 0.7 1.0\n S S8 1 0.67 0.33 0.05 1.0\n S S9 1 0.67 0.33 0.14 1.0\n S S10 1 0.67 0.33 0.43 1.0\n S S11 1 0.67 0.33 0.51 1.0\n", + "cif_p1": "data_MoW3(SeS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 36.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoW3(SeS3)2\n_chemical_formula_sum 'Mo1 W3 Se2 S6'\n_cell_volume 326.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.28 1.0\n W W1 1 0.33 0.67 0.09 1.0\n W W2 1 0.33 0.67 0.47 1.0\n W W3 1 0.67 0.33 0.66 1.0\n Se Se4 1 0.33 0.67 0.33 1.0\n Se Se5 1 0.33 0.67 0.23 1.0\n S S6 1 0.33 0.67 0.7 1.0\n S S7 1 0.67 0.33 0.05 1.0\n S S8 1 0.67 0.33 0.43 1.0\n S S9 1 0.67 0.33 0.14 1.0\n S S10 1 0.67 0.33 0.51 1.0\n S S11 1 0.33 0.67 0.61 1.0\n", + "zmatrix": "Mo\nW 1 7.1\nW 1 7.1 2 150\nW 3 7.1 1 150 2 -180\nSe 1 2.5 3 32 2 0\nSe 1 2.5 5 85 2 0\nS 4 2.4 3 115 5 180\nS 2 2.4 6 130 1 0\nS 3 2.4 5 50 1 0\nS 2 2.4 8 80 6 0\nS 3 2.4 9 80 4 0\nS 4 2.4 7 80 11 0", + "mbid": "mb-log-kvrh-07908", + "atom_sequences": "Mo W W W Se Se S S S S S S", + "atom_sequences_plusplus": "Mo W W W Se Se S S S S S S 3.22 3.22 36.41 90 90 120", + "crystal_text_llm": "3.2 3.2 36.4\n90 90 120\nMo\n0.67 0.33 0.28\nW\n0.33 0.67 0.09\nW\n0.33 0.67 0.47\nW\n0.67 0.33 0.66\nSe\n0.33 0.67 0.33\nSe\n0.33 0.67 0.23\nS\n0.33 0.67 0.70\nS\n0.67 0.33 0.05\nS\n0.67 0.33 0.43\nS\n0.67 0.33 0.14\nS\n0.67 0.33 0.51\nS\n0.33 0.67 0.61", + "slices": "Mo W W W Se Se S S S S S S 0 5 o o o 0 5 o - o 0 5 + o o 0 4 o o o 0 4 o - o 0 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 9 - o o 1 9 o o o 1 9 o + o 2 8 - o o 2 8 o o o 2 8 o + o 2 10 - o o 2 10 o o o 2 10 o + o 3 11 o o o 3 11 o - o 3 11 + o o 3 6 o o o 3 6 o - o 3 6 + o o " + }, + { + "local_env": "Cmcm\nSn (2c) [Se][Sn].[Se].[Se].[Se].[Se].[Sn].[Sn]\nSe (2c) [Se][Sn].[Sn].[Sn].[Sn].[Sn]", + "composition": "Se2Sn2", + "cif_symmetrized": "data_SnSe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 12.01\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn4 Se4'\n_cell_volume 221.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.0 0.13 0.25 1.0\n Se Se1 4 0.0 0.36 0.25 1.0\n", + "cif_p1": "data_SnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.3\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn2 Se2'\n_cell_volume 110.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.13 0.75 0.25 1.0\n Sn Sn3 1 0.87 0.25 0.75 1.0\n Se Se0 1 0.36 0.75 0.71 1.0\n Se Se1 1 0.64 0.25 0.29 1.0\n", + "zmatrix": "Sn\nSn 1 4.2\nSe 1 2.7 2 46\nSe 2 2.7 1 46 3 -180", + "mbid": "mb-log-kvrh-07920", + "atom_sequences": "Sn Sn Se Se", + "atom_sequences_plusplus": "Sn Sn Se Se 4.29 4.3 6.38 90 109 90", + "crystal_text_llm": "4.3 4.3 6.4\n90 109 90\nSn\n0.13 0.75 0.25\nSn\n0.87 0.25 0.75\nSe\n0.36 0.75 0.71\nSe\n0.64 0.25 0.29", + "slices": "Sn Sn Se Se 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "C2/c\nB (2e) [As][B][As]\nK (2e) [K][As][B](=[As][K])[K].[K][As].[K][As].[K][As].[K][As]\nAs (4f) [B][As]\nK (4f) [K]B([As])[K].[K][As]B([As][K])[K].[K][As].[As]", + "composition": "As4B2K6", + "cif_symmetrized": "data_K3BAs2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.82\n_cell_length_b 9.18\n_cell_length_c 9.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural K3BAs2\n_chemical_formula_sum 'K12 B4 As8'\n_cell_volume 770.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.2 0.05 0.98 1.0\n K K1 4 0.0 0.36 0.25 1.0\n B B2 4 0.0 0.28 0.75 1.0\n As As3 8 0.14 0.28 0.65 1.0\n", + "cif_p1": "data_K3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 9.15\n_cell_angle_alpha 74.94\n_cell_angle_beta 74.94\n_cell_angle_gamma 86.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BAs2\n_chemical_formula_sum 'K6 B2 As4'\n_cell_volume 385.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.86 0.98 1.0\n K K3 1 0.86 0.75 0.48 1.0\n K K4 1 0.36 0.64 0.75 1.0\n K K5 1 0.64 0.36 0.25 1.0\n K K6 1 0.14 0.25 0.52 1.0\n K K7 1 0.25 0.14 0.02 1.0\n B B0 1 0.28 0.72 0.25 1.0\n B B1 1 0.72 0.28 0.75 1.0\n As As8 1 0.41 0.86 0.35 1.0\n As As9 1 0.14 0.59 0.15 1.0\n As As10 1 0.86 0.41 0.85 1.0\n As As11 1 0.59 0.14 0.65 1.0\n", + "zmatrix": "K\nK 1 4.7\nK 2 3.6 1 61\nK 2 4.3 3 84 1 160\nK 4 3.6 3 54 2 180\nK 4 4.3 5 72 2 -160\nB 4 3.3 5 60 3 -73\nB 3 3.3 2 60 4 73\nAs 7 1.9 2 32 3 69\nAs 7 1.9 6 32 5 -107\nAs 8 1.9 1 32 2 107\nAs 8 1.9 5 32 4 -69", + "mbid": "mb-log-kvrh-07928", + "atom_sequences": "K K K K K K B B As As As As", + "atom_sequences_plusplus": "K K K K K K B B As As As As 6.72 6.72 9.15 74 74 86", + "crystal_text_llm": "6.7 6.7 9.2\n74 74 86\nK\n0.75 0.86 0.98\nK\n0.86 0.75 0.48\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nK\n0.14 0.25 0.52\nK\n0.25 0.14 0.02\nB\n0.28 0.72 0.25\nB\n0.72 0.28 0.75\nAs\n0.41 0.86 0.35\nAs\n0.14 0.59 0.15\nAs\n0.86 0.41 0.85\nAs\n0.59 0.14 0.65", + "slices": "K K K K K K B B As As As As 0 6 o o + 0 3 o o + 0 11 o + o 0 7 o + o 0 5 o + + 0 8 o o + 0 10 o o o 0 10 o + o 0 9 + o + 1 7 o o o 1 2 o o o 1 8 o o o 1 8 + o o 1 11 o + o 1 9 + o o 1 6 + o o 1 4 + o o 1 10 o o o 2 10 - o o 2 10 o o o 2 9 o o + 2 5 o o + 2 11 o o o 2 11 o + o 2 7 o o o 2 8 o o o 3 8 o - o 3 8 o o o 3 11 o o o 3 4 o o o 3 9 o o o 3 9 + o o 3 6 o o o 3 10 o o - 4 11 - o o 4 11 o o o 4 9 o o o 4 10 - o o 4 7 - o o 4 8 o - o 4 6 o o o 5 9 o - o 5 9 o o o 5 10 - o - 5 11 o o - 5 8 o - o 5 6 o - o 5 7 o o - 6 9 o o o 6 8 o o o 7 11 o o o 7 10 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Gd](O[Gd](F)F)F.F[Gd]O[Gd]\nO (2b) F[Gd]1O[Gd]2O[Gd]O[Gd@](O1)(O2)F\nGd (2c) [O][Gd](F)(F)([O])([O])[O].[F].[F]", + "composition": "F2Gd2O2", + "cif_symmetrized": "data_GdOF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 86.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.71 1.0\n O O1 2 0.0 0.0 0.5 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GdOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 86.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.5 0.71 1.0\n Gd Gd1 1 0.5 0.0 0.29 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n F F4 1 0.0 0.0 0.0 1.0\n F F5 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Gd\nGd 1 3.7\nO 1 2.3 2 37\nO 2 2.3 1 37 3 -180\nF 2 2.5 3 71 4 -117\nF 1 2.5 4 71 3 117", + "mbid": "mb-log-kvrh-07929", + "atom_sequences": "Gd Gd O O F F", + "atom_sequences_plusplus": "Gd Gd O O F F 3.93 3.93 5.6 90 90 90", + "crystal_text_llm": "3.9 3.9 5.6\n90 90 90\nGd\n0.00 0.50 0.71\nGd\n0.50 0.00 0.29\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50\nF\n0.00 0.00 0.00\nF\n0.50 0.50 1.00", + "slices": "Gd Gd O O F F 0 3 - o o 0 3 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o + o 0 4 o o + 0 4 o + + 1 4 o o o 1 4 + o o 1 2 o o o 1 2 + o o 1 5 o - - 1 5 o o - 1 3 o - o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 o o + 3 5 o o - 3 5 o o o 4 5 - - - 4 5 - o - 4 5 o - - 4 5 o o - " + }, + { + "local_env": "Cmcm\nW (2c) B12B3[W]4562B1[W@@]12[W@@]73[B@@]31[W@@]17B6B4B5[W@@]231\nB (2c) [W]1234[B@]56[W]782[B@]21[W]19%103[W]345([B@@]621)[W@@]17[W@@]89[W@@]%1031", + "composition": "B2W2", + "cif_symmetrized": "data_BW\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.18\n_cell_length_b 8.53\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BW\n_chemical_formula_sum 'B4 W4'\n_cell_volume 84.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.44 0.75 1.0\n W W1 4 0.0 0.14 0.75 1.0\n", + "cif_p1": "data_BW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.18\n_cell_length_c 4.55\n_cell_angle_alpha 110.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BW\n_chemical_formula_sum 'B2 W2'\n_cell_volume 42.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n W W2 1 0.75 0.14 0.29 1.0\n W W3 1 0.25 0.86 0.71 1.0\n", + "zmatrix": "B\nB 1 3.9\nW 2 2.3 1 38\nW 1 2.3 2 38 3 180", + "mbid": "mb-log-kvrh-07947", + "atom_sequences": "B B W W", + "atom_sequences_plusplus": "B B W W 3.11 3.18 4.55 110 90 90", + "crystal_text_llm": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nW\n0.75 0.14 0.29\nW\n0.25 0.86 0.71", + "slices": "B B W W 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o o + 0 1 + o + 0 2 o o + 0 2 o + + 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o - - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [Co@@]123[Co@]45[Co@]63[Co]378[Co@@]92[Co@]21[Co@@]14[Co]4%105[Co]567[V]6784[Co]421[Co]396[Co]%10574\nCo (3c) [Co@@]123[Co@]45[V@@]63[Co]378[V@@]92[Co@@]21[Co@]15[V]5%104[Co]467[Co]6785[V]521[Co]396[Co]%10475", + "composition": "Co3V", + "cif_symmetrized": "data_VCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VCo3\n_chemical_formula_sum 'V1 Co3'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo3\n_chemical_formula_sum 'V1 Co3'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nCo 1 2.5\nCo 2 2.5 1 60\nCo 2 2.5 1 60 3 -71", + "mbid": "mb-log-kvrh-07949", + "atom_sequences": "V Co Co Co", + "atom_sequences_plusplus": "V Co Co Co 3.52 3.52 3.52 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50", + "slices": "V Co Co Co 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nGa (2c) [Ga][Ga][Ga]([Ga])[Ga].[Ga][Ga].[Ga][Ga].[Ga][Ga]", + "composition": "Ga2", + "cif_symmetrized": "data_Ga\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.75\n_cell_length_b 8.9\n_cell_length_c 3.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga4\n_cell_volume 76.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.13 0.25 1.0\n", + "cif_p1": "data_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 3.1\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga2\n_cell_volume 38.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.87 0.25 0.74 1.0\n Ga Ga1 1 0.13 0.75 0.26 1.0\n", + "zmatrix": "Ga\nGa 1 3.0", + "mbid": "mb-log-kvrh-07957", + "atom_sequences": "Ga Ga", + "atom_sequences_plusplus": "Ga Ga 2.75 3.1 4.66 90 107 90", + "crystal_text_llm": "2.8 3.1 4.7\n90 107 90\nGa\n0.87 0.25 0.74\nGa\n0.13 0.75 0.26", + "slices": "Ga Ga 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + - + 0 1 + o o 0 1 + o + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "I4_1/amd\nAg (2a) [S][Ag]([S])([S])[S].[S].[S]\nEr (2b) [S][Er]([S])([S])([S])([S])[S]\nS (4e) [Ag][S]([Er])([Er])([Er])[Ag].[Ag]", + "composition": "Ag2Er2S4", + "cif_symmetrized": "data_ErAgS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.39\n_cell_length_b 5.39\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ErAgS2\n_chemical_formula_sum 'Er4 Ag4 S8'\n_cell_volume 351.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.0 0.5 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.28 1.0\n", + "cif_p1": "data_ErAgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62\n_cell_length_b 10.45\n_cell_length_c 7.16\n_cell_angle_alpha 28.52\n_cell_angle_beta 57.86\n_cell_angle_gamma 43.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgS2\n_chemical_formula_sum 'Er2 Ag2 S4'\n_cell_volume 175.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.0 0.5 1.0\n Er Er3 1 0.0 0.5 0.5 1.0\n Ag Ag0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.75 0.0 0.5 1.0\n S S4 1 0.03 1.0 0.95 1.0\n S S5 1 0.22 0.5 0.05 1.0\n S S6 1 0.78 0.5 0.95 1.0\n S S7 1 0.47 1.0 0.05 1.0\n", + "zmatrix": "Er\nEr 1 4.1\nAg 2 3.8 1 118\nAg 1 3.8 2 62 3 0\nS 3 6.4 2 107 4 -166\nS 4 2.7 1 45 2 -49\nS 5 4.1 3 47 2 163\nS 3 2.7 7 50 5 86", + "mbid": "mb-log-kvrh-07964", + "atom_sequences": "Er Er Ag Ag S S S S", + "atom_sequences_plusplus": "Er Er Ag Ag S S S S 7.62 10.45 7.16 28 57 43", + "crystal_text_llm": "7.6 10.5 7.2\n28 57 43\nEr\n0.25 0.00 0.50\nEr\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nAg\n0.75 0.00 0.50\nS\n0.03 1.00 0.95\nS\n0.22 0.50 0.05\nS\n0.78 0.50 0.95\nS\n0.47 1.00 0.05", + "slices": "Er Er Ag Ag S S S S 0 5 o - + 0 5 o o o 0 4 o - o 0 6 - o - 0 6 o - o 0 7 o - o 1 4 o - o 1 4 o o - 1 7 - o o 1 7 o - + 1 6 - o o 1 5 o o o 2 7 o - + 2 7 o o o 2 4 o o - 2 4 + - o 3 6 o - o 3 6 o o - 3 5 o o o 3 5 + - + " + }, + { + "local_env": "Pm-3m\nLi (1a) [Li][Pd@@]12[Pd]3[Pd]4[Pd]1[Pd]1([Pd@@]2([Pd]3[Pd]41([Li])[Li])[Li])([Li])([Li])[Li]\nPd (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd].[Li][Pd].[Li][Pd].[Pd].[Pd]", + "composition": "LiPd", + "cif_symmetrized": "data_LiPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 27.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 27.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Li\nPd 1 2.6", + "mbid": "mb-log-kvrh-07977", + "atom_sequences": "Li Pd", + "atom_sequences_plusplus": "Li Pd 3.0 3.0 3.0 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nLi\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Li Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nCo (1a) [O][Co][O]\nNa (1b) [Na]O[Na].[Na]O[Na].[Na].[Na].[Na].[Na].[Na]\nS (1d) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][S].[Na].[Na].[Na]\nO (2g) [Na]O[Co]([Na])[Na].[Na].[Na]\nNa (4i) [Na]O[Co].[Na]O[Co].[Na].[S].[S]", + "composition": "CoNa5O2S", + "cif_symmetrized": "data_Na5CoSO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Na5CoSO2\n_chemical_formula_sum 'Na5 Co1 S1 O2'\n_cell_volume 172.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Co Co2 1 0.0 0.0 0.0 1.0\n S S3 1 0.5 0.5 0.5 1.0\n O O4 2 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_Na5CoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5CoSO2\n_chemical_formula_sum 'Na5 Co1 S1 O2'\n_cell_volume 172.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.5 0.0 0.75 1.0\n Na Na4 1 0.0 0.5 0.25 1.0\n Na Na5 1 0.5 0.0 0.25 1.0\n Na Na6 1 0.0 0.5 0.75 1.0\n Co Co8 1 0.0 0.0 0.0 1.0\n S S7 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.22 1.0\n O O1 1 0.0 0.0 0.78 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 115\nNa 1 3.0 3 65 2 -66\nNa 1 3.0 2 65 3 -66\nCo 3 3.1 4 58 1 -102\nS 2 3.0 3 32 4 90\nO 6 1.8 1 0 3 0\nO 1 2.3 2 49 5 -57", + "mbid": "mb-log-kvrh-07983", + "atom_sequences": "Na Na Na Na Na Co S O O", + "atom_sequences_plusplus": "Na Na Na Na Na Co S O O 4.62 4.62 8.1 90 90 90", + "crystal_text_llm": "4.6 4.6 8.1\n90 90 90\nNa\n0.00 0.00 0.50\nNa\n0.50 0.00 0.75\nNa\n0.00 0.50 0.25\nNa\n0.50 0.00 0.25\nNa\n0.00 0.50 0.75\nCo\n0.00 0.00 0.00\nS\n0.50 0.50 0.50\nO\n0.00 0.00 0.22\nO\n0.00 0.00 0.78", + "slices": "Na Na Na Na Na Co S O O 0 7 o o o 0 8 o o o 0 6 o o o 0 6 o - o 0 6 - o o 0 6 - - o 1 8 o o o 1 8 + o o 1 6 o o o 1 6 o - o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 - o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o - o 4 8 o o o 4 8 o + o 4 6 o o o 4 6 - o o 5 8 o o - 5 7 o o o " + }, + { + "local_env": "P6/mmm\nAl (1a) B1=BB2[Al@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Al]B1[Al][B@]23[B@@]1([Al])B([Al]2)[Al]3.[Al]", + "composition": "AlB2", + "cif_symmetrized": "data_AlB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural AlB2\n_chemical_formula_sum 'Al1 B2'\n_cell_volume 25.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_AlB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlB2\n_chemical_formula_sum 'Al1 B2'\n_cell_volume 25.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Al\nB 1 2.4\nB 2 1.7 1 69", + "mbid": "mb-log-kvrh-07988", + "atom_sequences": "Al B B", + "atom_sequences_plusplus": "Al B B 3.01 3.01 3.27 90 90 120", + "crystal_text_llm": "3.0 3.0 3.3\n90 90 120\nAl\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", + "slices": "Al B B 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Cmmm\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nO (2g) [Ni]O[Ni].[Li][Li].[Ni].[Ni]\nO (2j) [Ni]1[Ni]O1.[Li][Ni][Ni].[Ni]", + "composition": "LiNi3O4", + "cif_symmetrized": "data_LiNi3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 5.89\n_cell_length_b 8.41\n_cell_length_c 2.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural LiNi3O4\n_chemical_formula_sum 'Li2 Ni6 O8'\n_cell_volume 144.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.5 1.0\n Ni Ni1 4 0.25 0.25 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.25 0.5 1.0\n O O4 4 0.23 0.0 0.0 1.0\n", + "cif_p1": "data_LiNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 10.21\n_cell_length_c 9.78\n_cell_angle_alpha 16.65\n_cell_angle_beta 29.54\n_cell_angle_gamma 33.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi3O4\n_chemical_formula_sum 'Li1 Ni3 O4'\n_cell_volume 72.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.5 0.0 1.0\n O O4 1 0.23 0.0 0.27 1.0\n O O5 1 0.25 0.5 0.25 1.0\n O O6 1 0.77 0.0 0.73 1.0\n O O7 1 0.75 0.5 0.75 1.0\n", + "zmatrix": "Li\nNi 1 12.2\nNi 1 5.1 2 11\nNi 3 3.0 2 35 1 0\nO 4 2.0 3 89 2 2\nO 3 2.1 4 90 1 0\nO 1 2.2 6 53 3 2\nO 1 3.6 7 127 6 -180", + "mbid": "mb-log-kvrh-08004", + "atom_sequences": "Li Ni Ni Ni O O O O", + "atom_sequences_plusplus": "Li Ni Ni Ni O O O O 5.13 10.21 9.78 16 29 33", + "crystal_text_llm": "5.1 10.2 9.8\n16 29 33\nLi\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.00\nO\n0.23 0.00 0.27\nO\n0.25 0.50 0.25\nO\n0.77 0.00 0.73\nO\n0.75 0.50 0.75", + "slices": "Li Ni Ni Ni O O O O 0 4 o o + 0 4 o + o 0 7 - o o 0 6 o o o 0 6 o + - 0 5 + o o 1 7 - - o 1 7 - o - 1 4 - o o 1 5 o - o 1 5 o o - 1 6 o o - 2 5 o - + 2 5 o o o 2 6 - o o 2 7 o - o 2 7 o o - 2 4 + o o 3 6 - o o 3 6 - + - 3 5 - o o 3 4 o o o 3 4 o + - 3 7 o o - " + }, + { + "local_env": "Pmc2_1\nO (2a) [Na][Nb]O[Nb].[Na]\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2b) [Nb]O[Nb]([Na])[Na]\nNa (2b) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [Na][Nb]O[Nb]\nO (4c) [Nb]O[Nb].[Na]\nNb (4c) [O][Nb]([O])([O])([O])([O])[O]", + "composition": "Na4Nb4O12", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 7.84\n_cell_length_b 5.62\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 251.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.23 0.77 1.0\n Na Na1 2 0.5 0.24 0.75 1.0\n Nb Nb2 4 0.25 0.26 0.27 1.0\n O O3 4 0.22 0.46 0.59 1.0\n O O4 4 0.28 0.04 0.02 1.0\n O O5 2 0.0 0.19 0.3 1.0\n O O6 2 0.5 0.31 0.32 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.62\n_cell_length_c 7.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 251.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.75 0.24 0.5 1.0\n Na Na13 1 0.25 0.76 0.5 1.0\n Na Na14 1 0.73 0.23 0.0 1.0\n Na Na15 1 0.23 0.77 0.0 1.0\n Nb Nb16 1 0.23 0.26 0.75 1.0\n Nb Nb17 1 0.73 0.74 0.25 1.0\n Nb Nb18 1 0.73 0.74 0.75 1.0\n Nb Nb19 1 0.23 0.26 0.25 1.0\n O O0 1 0.48 0.04 0.28 1.0\n O O1 1 0.98 0.96 0.72 1.0\n O O2 1 0.98 0.96 0.28 1.0\n O O3 1 0.48 0.04 0.72 1.0\n O O4 1 0.91 0.46 0.22 1.0\n O O5 1 0.41 0.54 0.78 1.0\n O O6 1 0.41 0.54 0.22 1.0\n O O7 1 0.91 0.46 0.78 1.0\n O O8 1 0.7 0.81 0.0 1.0\n O O9 1 0.2 0.19 0.0 1.0\n O O10 1 0.68 0.69 0.5 1.0\n O O11 1 0.18 0.31 0.5 1.0\n", + "zmatrix": "Na\nNa 1 4.1\nNa 1 3.9 2 89\nNa 2 3.9 3 47 1 179\nNb 2 3.4 1 55 3 132\nNb 2 3.4 1 54 3 -46\nNb 2 3.4 1 54 6 -92\nNb 2 3.4 3 35 4 89\nO 8 1.9 1 44 3 62\nO 7 1.9 6 82 1 128\nO 6 1.9 10 55 7 -180\nO 5 1.9 1 44 9 90\nO 6 1.9 3 41 1 54\nO 5 1.9 7 16 2 -73\nO 8 1.9 6 16 4 -15\nO 7 1.9 1 51 10 -80\nO 6 2.0 4 50 15 138\nO 8 2.0 9 95 15 96\nO 7 2.0 6 13 2 47\nO 8 2.0 5 13 2 -47", + "mbid": "mb-log-kvrh-08011", + "atom_sequences": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 5.7 5.62 7.84 90 90 90", + "crystal_text_llm": "5.7 5.6 7.8\n90 90 90\nNa\n0.75 0.24 0.50\nNa\n0.25 0.76 0.50\nNa\n0.73 0.23 0.00\nNa\n0.23 0.77 0.00\nNb\n0.23 0.26 0.75\nNb\n0.73 0.74 0.25\nNb\n0.73 0.74 0.75\nNb\n0.23 0.26 0.25\nO\n0.48 0.04 0.28\nO\n0.98 0.96 0.72\nO\n0.98 0.96 0.28\nO\n0.48 0.04 0.72\nO\n0.91 0.46 0.22\nO\n0.41 0.54 0.78\nO\n0.41 0.54 0.22\nO\n0.91 0.46 0.78\nO\n0.70 0.81 0.00\nO\n0.20 0.19 0.00\nO\n0.68 0.69 0.50\nO\n0.18 0.31 0.50", + "slices": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 0 8 o o o 0 11 o o o 0 18 o o o 0 10 o - o 0 9 o - o 0 12 o o o 0 19 + o o 0 15 o o o 1 19 o o o 1 10 - o o 1 9 - o o 1 14 o o o 1 18 o o o 1 13 o o o 1 8 o + o 1 11 o + o 2 11 o o - 2 8 o o o 2 16 o - o 2 17 + o o 2 15 o o - 2 12 o o o 3 9 - o - 3 17 o + o 3 10 - o o 3 13 o o - 3 14 o o o 3 16 o o o 4 9 - - o 4 17 o o + 4 19 o o o 4 15 - o o 4 11 o o o 4 13 o o o 5 14 o o o 5 18 o o o 5 16 o o o 5 8 o + o 5 12 o o o 5 10 o o o 6 18 o o o 6 13 o o o 6 11 o + o 6 16 o o + 6 15 o o o 6 9 o o o 7 17 o o o 7 10 - - o 7 12 - o o 7 19 o o o 7 8 o o o 7 14 o o o " + }, + { + "local_env": "P-1\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCr (1g) [O][Cr]([O])([O])([O])([O])[O]\nCr (1h) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Mn].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Mn][Cr]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]", + "composition": "Cr4Mn8O16", + "cif_symmetrized": "data_Mn2CrO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.05\n_cell_length_b 6.08\n_cell_length_c 10.51\n_cell_angle_alpha 75.55\n_cell_angle_beta 74.59\n_cell_angle_gamma 61.38\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Mn2CrO4\n_chemical_formula_sum 'Mn8 Cr4 O16'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.07 0.06 0.31 1.0\n Mn Mn1 2 0.24 0.26 0.75 1.0\n Mn Mn2 2 0.44 0.44 0.19 1.0\n Mn Mn3 1 0.5 0.0 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.5 1.0\n Cr Cr5 1 0.0 0.0 0.0 1.0\n Cr Cr6 1 0.0 0.5 0.0 1.0\n Cr Cr7 1 0.0 0.5 0.5 1.0\n Cr Cr8 1 0.5 0.5 0.5 1.0\n O O9 2 0.09 0.66 0.12 1.0\n O O10 2 0.12 0.17 0.63 1.0\n O O11 2 0.13 0.14 0.1 1.0\n O O12 2 0.15 0.61 0.61 1.0\n O O13 2 0.34 0.37 0.87 1.0\n O O14 2 0.36 0.9 0.89 1.0\n O O15 2 0.37 0.36 0.4 1.0\n O O16 2 0.42 0.85 0.38 1.0\n", + "cif_p1": "data_Mn2CrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 10.64\n_cell_length_c 6.08\n_cell_angle_alpha 91.48\n_cell_angle_beta 61.38\n_cell_angle_gamma 107.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CrO4\n_chemical_formula_sum 'Mn8 Cr4 O16'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 1.0 0.0 0.0 1.0\n Mn Mn1 1 0.39 0.06 0.3 1.0\n Mn Mn2 1 0.76 0.12 0.62 1.0\n Mn Mn3 1 0.38 0.31 0.56 1.0\n Mn Mn4 1 0.99 0.5 0.51 1.0\n Mn Mn5 1 0.75 0.62 0.12 1.0\n Mn Mn6 1 0.36 0.56 0.82 1.0\n Mn Mn7 1 0.88 0.81 0.56 1.0\n Cr Cr8 1 0.38 0.31 0.06 1.0\n Cr Cr9 1 0.88 0.31 0.06 1.0\n Cr Cr10 1 0.38 0.81 0.06 1.0\n Cr Cr11 1 0.38 0.81 0.56 1.0\n O O12 1 0.18 0.2 0.41 1.0\n O O13 1 0.63 0.19 0.4 1.0\n O O14 1 0.13 0.42 0.18 1.0\n O O15 1 0.61 0.42 0.2 1.0\n O O16 1 0.14 0.21 0.92 1.0\n O O17 1 0.62 0.2 0.95 1.0\n O O18 1 0.12 0.44 0.73 1.0\n O O19 1 0.57 0.43 0.72 1.0\n O O20 1 0.62 0.7 0.46 1.0\n O O21 1 0.14 0.71 0.42 1.0\n O O22 1 0.58 0.93 0.22 1.0\n O O23 1 0.17 0.7 0.91 1.0\n O O24 1 0.16 0.94 0.19 1.0\n O O25 1 0.59 0.69 0.94 1.0\n O O26 1 0.13 0.92 0.67 1.0\n O O27 1 0.61 0.92 0.7 1.0\n", + "zmatrix": "Mn\nMn 1 3.5\nMn 2 3.5 1 63\nMn 2 3.1 3 66 1 -141\nMn 4 3.5 3 64 2 -139\nMn 4 3.6 5 63 2 -106\nMn 4 3.1 5 66 6 -74\nMn 7 3.1 6 62 5 74\nCr 4 3.0 2 61 6 36\nCr 9 3.0 2 59 4 73\nCr 6 3.6 8 94 9 107\nCr 8 3.0 11 31 7 -56\nO 4 2.0 9 42 2 -50\nO 2 1.9 10 42 3 20\nO 9 2.0 13 94 6 -76\nO 4 2.0 10 41 9 -51\nO 4 2.0 13 96 14 -98\nO 3 2.0 17 55 14 148\nO 7 1.9 4 46 17 -82\nO 4 2.0 7 42 5 26\nO 8 2.0 12 42 6 -21\nO 11 2.0 12 42 21 98\nO 11 2.0 12 42 22 170\nO 7 2.0 12 40 21 170\nO 11 2.0 23 82 22 87\nO 7 2.0 8 45 24 -88\nO 12 2.0 22 82 23 87\nO 8 2.0 12 42 21 -172", + "mbid": "mb-log-kvrh-08018", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O 6.05 10.64 6.08 91 61 107", + "crystal_text_llm": "6.1 10.6 6.1\n91 61 107\nMn\n1.00 0.00 0.00\nMn\n0.39 0.06 0.30\nMn\n0.76 0.12 0.62\nMn\n0.38 0.31 0.56\nMn\n0.99 0.50 0.51\nMn\n0.75 0.62 0.12\nMn\n0.36 0.56 0.82\nMn\n0.88 0.81 0.56\nCr\n0.38 0.31 0.06\nCr\n0.88 0.31 0.06\nCr\n0.38 0.81 0.06\nCr\n0.38 0.81 0.56\nO\n0.18 0.20 0.41\nO\n0.63 0.19 0.40\nO\n0.13 0.42 0.18\nO\n0.61 0.42 0.20\nO\n0.14 0.21 0.92\nO\n0.62 0.20 0.95\nO\n0.12 0.44 0.73\nO\n0.57 0.43 0.72\nO\n0.62 0.70 0.46\nO\n0.14 0.71 0.42\nO\n0.58 0.93 0.22\nO\n0.17 0.70 0.91\nO\n0.16 0.94 0.19\nO\n0.59 0.69 0.94\nO\n0.13 0.92 0.67\nO\n0.61 0.92 0.70", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O 0 22 o - o 0 16 + o - 0 26 + - - 0 24 + - o 1 24 o - o 1 26 o - o 1 12 o o o 1 22 o - o 1 17 o o - 1 13 o o o 2 27 o - o 2 13 o o o 2 17 o o o 2 12 + o o 3 12 o o o 3 16 o o o 3 18 o o o 3 13 o o o 3 15 o o o 3 19 o o o 4 19 o o o 4 14 + o o 4 18 + o o 4 21 + o o 5 25 o o - 5 20 o o o 5 15 o o o 5 23 + o - 6 18 o o o 6 14 o o + 6 23 o o o 6 19 o o o 6 20 o o o 6 25 o o o 7 20 o o o 7 25 o o o 7 27 o o o 7 21 + o o 7 24 + o o 7 26 + o o 8 16 o o - 8 12 o o o 8 14 o o o 8 17 o o - 8 19 o o - 8 15 o o o 9 17 o o - 9 13 o o o 9 15 o o o 9 16 + o - 9 18 + o - 9 14 + o o 10 23 o o - 10 21 o o o 10 24 o o o 10 25 o o - 10 27 o o - 10 22 o o o 11 21 o o o 11 23 o o o 11 26 o o o 11 20 o o o 11 22 o o o 11 27 o o o " + }, + { + "local_env": "C222_1\nFe (2b) [P][Fe]([P])([P])([P])([P])[P]\nP (4c) [P][Fe][P]([Fe][P])([P])[P]\nP (4c) [P][P]([Fe])([P])[P]", + "composition": "Fe2P8", + "cif_symmetrized": "data_FeP4\n_symmetry_space_group_name_H-M C222_1\n_cell_length_a 5.01\n_cell_length_b 10.24\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 20\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe4 P16'\n_cell_volume 283.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 'x, -y, -z'\n 4 '-x, y, -z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.17 0.25 1.0\n P P1 8 0.18 0.82 0.37 1.0\n P P2 8 0.21 0.48 0.7 1.0\n", + "cif_p1": "data_FeP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.53\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe2 P8'\n_cell_volume 141.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.17 0.75 0.35 1.0\n Fe Fe1 1 0.83 0.25 0.65 1.0\n P P2 1 0.0 0.13 0.37 1.0\n P P3 1 0.31 0.8 0.04 1.0\n P P4 1 1.0 0.63 0.63 1.0\n P P5 1 0.27 0.2 0.96 1.0\n P P6 1 0.64 0.87 0.63 1.0\n P P7 1 0.36 0.37 0.37 1.0\n P P8 1 0.69 0.3 0.96 1.0\n P P9 1 0.73 0.7 0.04 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nP 1 3.5 2 59\nP 1 2.2 2 88 3 -113\nP 2 2.3 4 56 1 -103\nP 3 3.1 2 69 1 -94\nP 5 2.2 1 33 4 114\nP 3 2.2 2 33 1 28\nP 2 2.2 6 26 8 134\nP 4 2.2 5 55 8 -115", + "mbid": "mb-log-kvrh-08023", + "atom_sequences": "Fe Fe P P P P P P P P", + "atom_sequences_plusplus": "Fe Fe P P P P P P P P 5.01 5.53 5.7 90 116 90", + "crystal_text_llm": "5.0 5.5 5.7\n90 116 90\nFe\n0.17 0.75 0.35\nFe\n0.83 0.25 0.65\nP\n0.00 0.13 0.37\nP\n0.31 0.80 0.04\nP\n1.00 0.63 0.63\nP\n0.27 0.20 0.96\nP\n0.64 0.87 0.63\nP\n0.36 0.37 0.37\nP\n0.69 0.30 0.96\nP\n0.73 0.70 0.04", + "slices": "Fe Fe P P P P P P P P 0 9 - o o 0 4 - o o 0 2 o + o 0 7 o o o 0 3 o o o 0 6 o o o 1 6 o - o 1 7 o o o 1 8 o o o 1 2 + o o 1 5 + o o 1 4 o o o 2 8 - o - 2 7 o o o 3 4 - o - 3 5 o + - 3 9 o o o 4 6 o o o 5 8 o o o 5 7 o o + 6 9 o o + 8 9 o o + " + }, + { + "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Al]O[Al]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) O1[Al]2[Dy]3[Al]41[Dy]2[Dy]34", + "composition": "Al4Dy4O12", + "cif_symmetrized": "data_DyAlO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.38\n_cell_length_b 7.45\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyAlO3\n_chemical_formula_sum 'Dy4 Al4 O12'\n_cell_volume 209.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.05 0.25 0.99 1.0\n Al Al1 4 0.0 0.0 0.5 1.0\n O O2 8 0.21 0.55 0.21 1.0\n O O3 4 0.02 0.75 0.59 1.0\n", + "cif_p1": "data_DyAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.38\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAlO3\n_chemical_formula_sum 'Dy4 Al4 O12'\n_cell_volume 209.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.01 0.95 0.75 1.0\n Dy Dy1 1 0.49 0.45 0.75 1.0\n Dy Dy2 1 0.51 0.55 0.25 1.0\n Dy Dy3 1 0.99 0.05 0.25 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.5 0.5 1.0\n Al Al6 1 0.5 0.0 0.0 1.0\n Al Al7 1 0.5 0.0 0.5 1.0\n O O8 1 0.09 0.48 0.25 1.0\n O O9 1 0.21 0.21 0.55 1.0\n O O10 1 0.21 0.21 0.95 1.0\n O O11 1 0.29 0.71 0.55 1.0\n O O12 1 0.29 0.71 0.95 1.0\n O O13 1 0.41 0.98 0.25 1.0\n O O14 1 0.59 0.02 0.75 1.0\n O O15 1 0.71 0.29 0.05 1.0\n O O16 1 0.71 0.29 0.45 1.0\n O O17 1 0.79 0.79 0.05 1.0\n O O18 1 0.79 0.79 0.45 1.0\n O O19 1 0.91 0.52 0.75 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nDy 2 3.8 1 85\nDy 3 3.7 2 85 1 -180\nAl 3 3.3 4 119 1 -123\nAl 1 3.0 2 56 3 50\nAl 4 3.2 3 62 5 1\nAl 2 3.0 4 37 3 99\nO 6 1.9 5 14 3 -21\nO 8 1.9 6 14 2 84\nO 2 2.5 10 76 8 -106\nO 6 1.9 2 46 1 57\nO 2 2.3 1 42 11 -60\nO 3 2.3 12 66 9 97\nO 8 1.9 2 50 11 -56\nO 7 1.9 3 37 4 -57\nO 8 1.9 3 37 4 57\nO 3 2.5 14 68 16 25\nO 3 2.5 14 68 17 -25\nO 2 2.3 19 55 17 88", + "mbid": "mb-log-kvrh-08025", + "atom_sequences": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O 5.22 5.38 7.45 90 90 90", + "crystal_text_llm": "5.2 5.4 7.4\n90 90 90\nDy\n0.01 0.95 0.75\nDy\n0.49 0.45 0.75\nDy\n0.51 0.55 0.25\nDy\n0.99 0.05 0.25\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.00\nAl\n0.50 0.00 0.50\nO\n0.09 0.48 0.25\nO\n0.21 0.21 0.55\nO\n0.21 0.21 0.95\nO\n0.29 0.71 0.55\nO\n0.29 0.71 0.95\nO\n0.41 0.98 0.25\nO\n0.59 0.02 0.75\nO\n0.71 0.29 0.05\nO\n0.71 0.29 0.45\nO\n0.79 0.79 0.05\nO\n0.79 0.79 0.45\nO\n0.91 0.52 0.75", + "slices": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O 0 18 - o o 0 17 - o + 0 19 - o o 0 14 - + o 0 11 o o o 0 12 o o o 0 9 o + o 0 10 o + o 1 9 o o o 1 10 o o o 1 11 o o o 1 12 o o o 1 16 o o o 1 15 o o + 1 14 o o o 1 19 o o o 2 8 o o o 2 12 o o - 2 13 o o o 2 11 o o o 2 15 o o o 2 16 o o o 2 17 o o o 2 18 o o o 3 17 o - o 3 18 o - o 3 15 o o o 3 16 o o o 3 13 + - o 3 10 + o - 3 9 + o o 3 8 + o o 4 15 - o o 4 19 - o - 4 17 - o o 4 10 o o - 4 8 o o o 4 12 o o - 5 16 - o o 5 18 - o o 5 19 - o o 5 8 o o o 5 9 o o o 5 11 o o o 6 12 o - - 6 13 o - o 6 10 o o - 6 17 o - o 6 14 o o - 6 15 o o o 7 13 o - o 7 11 o - o 7 9 o o o 7 18 o - o 7 16 o o o 7 14 o o o " + }, + { + "local_env": "P4/mbm\nO (2a) O1[Hf]234[Sr][Hf]1([Sr]2)([Sr]3)[Sr]4\nHf (2b) [O][Hf]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4h) O1[Hf]2[Sr][Hf]1[Sr]2", + "composition": "Hf2O6Sr2", + "cif_symmetrized": "data_SrHfO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.78\n_cell_length_b 5.78\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.0 1.0\n Hf Hf1 2 0.0 0.0 0.5 1.0\n O O2 4 0.2 0.3 0.5 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.0 0.5 0.0 1.0\n Sr Sr9 1 0.0 1.0 0.5 1.0\n Hf Hf2 1 0.5 0.5 0.5 1.0\n Hf Hf7 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.8 0.3 1.0\n O O1 1 0.5 0.7 0.8 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.3 0.2 1.0\n O O6 1 0.5 0.2 0.7 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nHf 1 3.6 2 55\nHf 2 3.6 1 55 3 89\nO 4 2.1 3 12 2 46\nO 3 2.1 5 90 2 -53\nO 3 2.1 1 54 2 60\nO 1 2.9 7 90 3 90\nO 3 2.1 1 47 7 132\nO 3 2.1 7 90 9 -90", + "mbid": "mb-log-kvrh-08028", + "atom_sequences": "Sr Sr Hf Hf O O O O O O", + "atom_sequences_plusplus": "Sr Sr Hf Hf O O O O O O 4.17 5.78 5.78 90 90 90", + "crystal_text_llm": "4.2 5.8 5.8\n90 90 90\nSr\n0.00 0.50 0.00\nSr\n0.00 1.00 0.50\nHf\n0.50 0.50 0.50\nHf\n0.50 1.00 0.00\nO\n0.50 0.80 0.30\nO\n0.50 0.70 0.80\nO\n0.00 0.50 0.50\nO\n0.00 0.00 0.00\nO\n0.50 0.30 0.20\nO\n0.50 0.20 0.70", + "slices": "Sr Sr Hf Hf O O O O O O 0 9 - o - 0 9 o o - 0 8 - o o 0 8 o o o 0 5 - o - 0 5 o o - 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o + o 0 6 o o - 0 6 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 8 - + o 1 8 o + o 1 9 - + o 1 9 o + o 1 6 o o o 1 6 o + o 1 7 o + o 1 7 o + + 2 6 o o o 2 6 + o o 2 8 o o o 2 9 o o o 2 4 o o o 2 5 o o o 3 7 o + o 3 7 + + o 3 5 o o - 3 4 o o o 3 9 o + - 3 8 o + o " + }, + { + "local_env": "I-42d\nMg (2a) [P][Mg][P].[P].[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Mg][P]([Ge])([Ge])[Mg]", + "composition": "Ge2Mg2P4", + "cif_symmetrized": "data_MgGeP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 10.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural MgGeP2\n_chemical_formula_sum 'Mg4 Ge4 P8'\n_cell_volume 360.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n P P2 8 0.22 0.25 0.62 1.0\n", + "cif_p1": "data_MgGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.19\n_cell_length_b 10.62\n_cell_length_c 6.76\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.73\n_cell_angle_gamma 39.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGeP2\n_chemical_formula_sum 'Mg2 Ge2 P4'\n_cell_volume 180.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 0.0 0.0 1.0\n Mg Mg3 1 0.75 0.5 1.0 1.0\n Ge Ge0 1 0.5 1.0 0.0 1.0\n Ge Ge1 1 0.25 0.5 0.0 1.0\n P P4 1 0.15 0.97 0.28 1.0\n P P5 1 0.6 0.03 0.22 1.0\n P P6 1 0.37 0.47 0.28 1.0\n P P7 1 0.87 0.53 0.22 1.0\n", + "zmatrix": "Mg\nMg 1 10.3\nGe 2 4.0 1 43\nGe 1 4.0 3 62 2 112\nP 3 2.4 2 91 4 52\nP 4 2.4 1 38 5 -141\nP 4 2.4 6 109 5 -3\nP 3 2.4 5 109 7 -32", + "mbid": "mb-log-kvrh-08044", + "atom_sequences": "Mg Mg Ge Ge P P P P", + "atom_sequences_plusplus": "Mg Mg Ge Ge P P P P 8.19 10.62 6.76 29 52 39", + "crystal_text_llm": "8.2 10.6 6.8\n29 52 39\nMg\n1.00 0.00 0.00\nMg\n0.75 0.50 1.00\nGe\n0.50 1.00 0.00\nGe\n0.25 0.50 0.00\nP\n0.15 0.97 0.28\nP\n0.60 0.03 0.22\nP\n0.37 0.47 0.28\nP\n0.87 0.53 0.22", + "slices": "Mg Mg Ge Ge P P P P 0 5 o o o 0 6 + - o 0 4 + - o 0 7 o o - 1 6 o o + 1 4 + - + 1 5 o + o 1 7 o o + 2 4 o o o 2 7 o o o 2 6 o + - 2 5 o + o 3 7 - o o 3 5 o o o 3 6 o o o 3 4 o o - " + }, + { + "local_env": "P4/mmm\nSe (1c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Cu]1[Cu][Cu][Cu]1\nK (1d) [K][Se].[K][Se].[K][Se].[K][Se].[K][Se].[Se].[Se].[Se]\nSe (2g) [Cu]1[Cu][Cu]2[Cu]1[Se]2\nCu (4i) [Cu]1[Se][Cu]2[Cu@@]3([Se]1)[Se][Cu]3[Se]2.[Cu].[Cu]", + "composition": "Cu4KSe3", + "cif_symmetrized": "data_KCu4Se3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KCu4Se3\n_chemical_formula_sum 'K1 Cu4 Se3'\n_cell_volume 158.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n Cu Cu1 4 0.0 0.5 0.16 1.0\n Se Se2 2 0.0 0.0 0.3 1.0\n Se Se3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_KCu4Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCu4Se3\n_chemical_formula_sum 'K1 Cu4 Se3'\n_cell_volume 158.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.5 0.0 0.16 1.0\n Cu Cu2 1 0.0 0.5 0.84 1.0\n Cu Cu3 1 0.5 0.0 0.84 1.0\n Cu Cu4 1 0.0 0.5 0.16 1.0\n Se Se5 1 0.0 0.0 0.3 1.0\n Se Se6 1 0.0 0.0 0.7 1.0\n Se Se7 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "K\nCu 1 3.9\nCu 1 3.9 2 137\nCu 3 2.8 1 69 2 81\nCu 2 2.8 1 69 3 81\nSe 2 2.4 5 54 1 69\nSe 3 2.4 4 54 1 69\nSe 2 2.6 5 56 6 176", + "mbid": "mb-log-kvrh-08052", + "atom_sequences": "K Cu Cu Cu Cu Se Se Se", + "atom_sequences_plusplus": "K Cu Cu Cu Cu Se Se Se 4.01 4.01 9.87 90 90 90", + "crystal_text_llm": "4.0 4.0 9.9\n90 90 90\nK\n0.50 0.50 0.50\nCu\n0.50 0.00 0.16\nCu\n0.00 0.50 0.84\nCu\n0.50 0.00 0.84\nCu\n0.00 0.50 0.16\nSe\n0.00 0.00 0.30\nSe\n0.00 0.00 0.70\nSe\n0.50 0.50 0.00", + "slices": "K Cu Cu Cu Cu Se Se Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o + o 0 3 o o o 0 3 o + o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 1 5 + o o 1 7 o - o 1 7 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 7 - o + 2 7 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 7 o - + 3 7 o o + 4 7 - o o 4 7 o o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Cmcm\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) [Ti]O[Ti].[Al].[Al]\nO (4f) [Al]O[Al].[Al][Ti]\nAl (4f) [O][Al]([O])([O])([O])([O])[O]\nO (4f) [O][Ti]O[Al].[Al]", + "composition": "Al4O10Ti2", + "cif_symmetrized": "data_TiAl2O5\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.62\n_cell_length_b 9.46\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TiAl2O5\n_chemical_formula_sum 'Ti4 Al8 O20'\n_cell_volume 334.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.18 0.75 1.0\n Al Al1 8 0.0 0.14 0.06 1.0\n O O2 8 0.0 0.04 0.62 1.0\n O O3 8 0.0 0.31 0.57 1.0\n O O4 4 0.0 0.24 0.25 1.0\n", + "cif_p1": "data_TiAl2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 5.06\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl2O5\n_chemical_formula_sum 'Ti2 Al4 O10'\n_cell_volume 167.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti14 1 0.18 0.37 0.75 1.0\n Ti Ti15 1 0.82 0.63 0.25 1.0\n Al Al10 1 0.14 0.28 0.44 1.0\n Al Al11 1 0.86 0.72 0.56 1.0\n Al Al12 1 0.14 0.28 0.06 1.0\n Al Al13 1 0.86 0.72 0.94 1.0\n O O0 1 0.31 0.62 0.57 1.0\n O O1 1 0.69 0.38 0.43 1.0\n O O2 1 0.69 0.38 0.07 1.0\n O O3 1 0.31 0.62 0.93 1.0\n O O4 1 0.04 0.09 0.62 1.0\n O O5 1 0.96 0.91 0.38 1.0\n O O6 1 0.76 0.53 0.75 1.0\n O O7 1 0.24 0.47 0.25 1.0\n O O8 1 0.04 0.09 0.88 1.0\n O O9 1 0.96 0.91 0.12 1.0\n", + "zmatrix": "Ti\nTi 1 5.4\nAl 1 3.0 2 29\nAl 3 3.0 2 60 1 0\nAl 2 3.1 3 75 4 -173\nAl 1 3.1 4 75 3 173\nO 4 1.9 3 42 1 -53\nO 3 1.9 4 42 2 53\nO 5 1.9 2 43 8 -111\nO 6 1.9 1 43 7 111\nO 1 1.8 3 38 7 180\nO 2 1.8 4 38 8 -180\nO 1 2.0 4 42 6 -31\nO 2 2.0 5 42 3 -31\nO 1 1.8 10 80 11 0\nO 2 1.8 9 80 12 0", + "mbid": "mb-log-kvrh-08062", + "atom_sequences": "Ti Ti Al Al Al Al O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Al Al Al Al O O O O O O O O O O 3.62 5.06 9.78 90 90 110", + "crystal_text_llm": "3.6 5.1 9.8\n90 90 110\nTi\n0.18 0.37 0.75\nTi\n0.82 0.63 0.25\nAl\n0.14 0.28 0.44\nAl\n0.86 0.72 0.56\nAl\n0.14 0.28 0.06\nAl\n0.86 0.72 0.94\nO\n0.31 0.62 0.57\nO\n0.69 0.38 0.43\nO\n0.69 0.38 0.07\nO\n0.31 0.62 0.93\nO\n0.04 0.09 0.62\nO\n0.96 0.91 0.38\nO\n0.76 0.53 0.75\nO\n0.24 0.47 0.25\nO\n0.04 0.09 0.88\nO\n0.96 0.91 0.12", + "slices": "Ti Ti Al Al Al Al O O O O O O O O O O 0 12 - o o 0 12 o o o 0 10 o o o 0 14 o o o 0 6 o o o 0 9 o o o 1 13 o o o 1 13 + o o 1 8 o o o 1 7 o o o 1 15 o o o 1 11 o o o 2 11 - - o 2 7 - o o 2 7 o o o 2 10 o o o 2 13 o o o 2 6 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 12 o o o 3 11 o o o 3 10 + + o 4 15 - - o 4 8 - o o 4 8 o o o 4 14 o o - 4 9 o o - 4 13 o o o 5 9 o o o 5 9 + o o 5 12 o o o 5 8 o o + 5 14 + + o 5 15 o o + " + }, + { + "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se]1[Ni][V]2[V]([Ni]1)[Se][V][Se]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[Ni])[Se].[Se]", + "composition": "NiSe4V2", + "cif_symmetrized": "data_V2NiSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.96\n_cell_length_b 3.4\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2NiSe4\n_chemical_formula_sum 'V4 Ni2 Se8'\n_cell_volume 243.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.25 0.5 0.69 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.1 0.0 0.45 1.0\n Se Se3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.7\n_cell_angle_alpha 115.83\n_cell_angle_beta 104.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2NiSe4\n_chemical_formula_sum 'V2 Ni1 Se4'\n_cell_volume 121.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.69 0.49 1.0\n V V1 1 0.25 0.31 0.51 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.9 0.55 0.79 1.0\n Se Se6 1 0.1 0.45 0.21 1.0\n", + "zmatrix": "V\nV 1 2.9\nNi 2 3.0 1 95\nSe 1 2.7 2 138 3 56\nSe 2 2.7 3 108 1 -144\nSe 1 2.4 2 53 5 -20\nSe 2 2.4 1 53 3 -36", + "mbid": "mb-log-kvrh-08068", + "atom_sequences": "V V Ni Se Se Se Se", + "atom_sequences_plusplus": "V V Ni Se Se Se Se 3.4 6.19 6.7 115 104 90", + "crystal_text_llm": "3.4 6.2 6.7\n115 104 90\nV\n0.75 0.69 0.49\nV\n0.25 0.31 0.51\nNi\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.90 0.55 0.79\nSe\n0.10 0.45 0.21", + "slices": "V V Ni Se Se Se Se 0 6 o o o 0 6 + o o 0 1 o o o 0 1 + o o 0 3 o o o 0 4 o + o 0 4 + + o 0 5 o o o 0 2 + + + 1 2 o o o 1 3 - - o 1 3 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 4 o o o 2 5 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 6 o o o " + }, + { + "local_env": "R-3m\nTl (1a) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nIn (1b) [S][In]([S])[S].[S].[S].[S]\nS (2c) [In][S]([In])[In].[Tl].[Tl].[Tl]", + "composition": "InS2Tl", + "cif_symmetrized": "data_TlInS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 22.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlInS2\n_chemical_formula_sum 'Tl3 In3 S6'\n_cell_volume 298.99\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 0.0 0.0 0.0 1.0\n In In1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_TlInS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 7.86\n_cell_angle_alpha 28.8\n_cell_angle_beta 28.8\n_cell_angle_gamma 28.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInS2\n_chemical_formula_sum 'Tl1 In1 S2'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl3 1 0.0 0.0 0.0 1.0\n In In2 1 0.5 0.5 0.5 1.0\n S S0 1 0.77 0.77 0.77 1.0\n S S1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Tl\nIn 1 11.3\nS 2 6.1 1 180\nS 1 5.2 2 0 3 90", + "mbid": "mb-log-kvrh-08070", + "atom_sequences": "Tl In S S", + "atom_sequences_plusplus": "Tl In S S 7.86 7.86 7.86 28 28 28", + "crystal_text_llm": "7.9 7.9 7.9\n28 28 28\nTl\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nS\n0.77 0.77 0.77\nS\n0.23 0.23 0.23", + "slices": "Tl In S S 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "I4/mcm\nIn (2a) [In].[In].[In].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[In].[In].[In].[In].[Te].[Te]", + "composition": "In4Te4", + "cif_symmetrized": "data_InTe\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.63\n_cell_length_b 8.63\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural InTe\n_chemical_formula_sum 'In8 Te8'\n_cell_volume 537.9\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.18 0.32 0.5 1.0\n", + "cif_p1": "data_InTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09\n_cell_length_b 7.09\n_cell_length_c 7.09\n_cell_angle_alpha 105.05\n_cell_angle_beta 105.05\n_cell_angle_gamma 118.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTe\n_chemical_formula_sum 'In4 Te4'\n_cell_volume 268.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.25 0.25 0.0 1.0\n In In1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.86 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.14 1.0\n", + "zmatrix": "In\nIn 1 3.6\nIn 1 4.3 2 90\nIn 1 4.3 2 90 3 90\nTe 3 2.9 1 123 4 49\nTe 4 2.9 1 57 3 -49\nTe 3 2.9 2 34 1 -103\nTe 4 2.9 2 34 1 -103", + "mbid": "mb-log-kvrh-08072", + "atom_sequences": "In In In In Te Te Te Te", + "atom_sequences_plusplus": "In In In In Te Te Te Te 7.09 7.09 7.09 105 105 118", + "crystal_text_llm": "7.1 7.1 7.1\n105 105 118\nIn\n0.25 0.25 0.00\nIn\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.86\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.14", + "slices": "In In In In Te Te Te Te 0 6 - - - 0 6 o o o 0 4 - o - 0 4 o o - 0 1 - - o 0 1 o o o 0 7 o o o 0 7 o - o 0 5 o o - 0 5 o o o 0 2 - o - 0 2 o o o 0 3 o o o 0 3 o - - 1 5 o o - 1 5 + + o 1 4 o + - 1 4 o o - 1 3 o o - 1 3 + o o 1 2 o + o 1 2 o o - 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 2 7 o - o 2 4 o o o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 7 o o o 3 4 o + o " + }, + { + "local_env": "P-62m\nPd (1b) [Al]12[Y]34[Al]5[Y]61[Al]1[Pd]7825[Al]3[Y]1([Al]47)[Al]68\nPd (2c) [Y]1234[Al]567[Y]89%102[Al]2%111[Y]1%124[Y]4%1335[Pd]3682[Y]2794[Y]%10%111[Al]%12%1332\nAl (3f) [Al]12345[Pd]678[Y]9%10%114[Pd]4%121[Y]1569[Y]567[Pd]793[Y]341[Y]1%11%12[Pd]42([Y]8%105[Al]694)[Al]731\nY (3g) [Al]1[Pd]2[Al][Pd]345[Y]672([Pd]1[Al]3)[Al]([Pd]6[Al]5)[Pd]7[Al]4", + "composition": "Al3Pd3Y3", + "cif_symmetrized": "data_YAlPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YAlPd\n_chemical_formula_sum 'Y3 Al3 Pd3'\n_cell_volume 181.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.24 0.0 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YAlPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlPd\n_chemical_formula_sum 'Y3 Al3 Pd3'\n_cell_volume 181.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.42 0.42 0.5 1.0\n Y Y4 1 0.58 0.0 0.5 1.0\n Y Y5 1 0.0 0.58 0.5 1.0\n Al Al0 1 0.0 0.24 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.24 0.0 0.0 1.0\n Pd Pd6 1 0.67 0.33 0.0 1.0\n Pd Pd7 1 0.0 0.0 0.5 1.0\n Pd Pd8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.7\nY 1 3.7 2 152\nAl 3 3.2 1 56 2 -50\nAl 1 3.2 4 96 2 103\nAl 4 2.9 2 25 1 159\nPd 5 2.8 6 30 1 110\nPd 4 2.7 6 56 1 -69\nPd 5 2.8 4 30 1 -110", + "mbid": "mb-log-kvrh-08074", + "atom_sequences": "Y Y Y Al Al Al Pd Pd Pd", + "atom_sequences_plusplus": "Y Y Y Al Al Al Pd Pd Pd 7.17 7.17 4.08 90 90 120", + "crystal_text_llm": "7.2 7.2 4.1\n90 90 119\nY\n0.42 0.42 0.50\nY\n0.58 0.00 0.50\nY\n0.00 0.58 0.50\nAl\n0.00 0.24 0.00\nAl\n0.76 0.76 0.00\nAl\n0.24 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.00 0.00 0.50\nPd\n0.33 0.67 0.00", + "slices": "Y Y Y Al Al Al Pd Pd Pd 0 3 o o o 0 3 o o + 0 7 o o o 0 8 o o o 0 8 o o + 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 0 4 o o o 0 4 o o + 1 8 o - o 1 8 o - + 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 4 o - o 1 4 o - + 1 3 + o o 1 3 + o + 1 7 + o o 2 6 - o o 2 6 - o + 2 4 - o o 2 4 - o + 2 7 o + o 2 3 o o o 2 3 o o + 2 5 o + o 2 5 o + + 2 8 o o o 2 8 o o + 3 6 - o o 3 7 o o - 3 7 o o o 3 5 o o o 3 4 - - o 3 8 o o o 4 8 o o o 4 6 o o o 4 7 + + - 4 7 + + o 4 5 + + o 5 7 o o - 5 7 o o o 5 8 o - o 5 6 o o o " + }, + { + "local_env": "P6/mmm\nK (1a) [K][In]1=[In][In]=[In][In]=[In]1.[K][In]1=[In][In]=[In]([In]=[In]1)[K]\nNi (2c) [In][In]([Ni]12([In])([In])[In]3[In]1[In][In]23)[In]\nIn (3f) [In]1[In][Ni]234[In]5[Ni]1([In][In]3)([In][In]2)[In][In]45\nIn (6m) [K][In]1[In][Ni]234[In]5[In]1[Ni]15([In]3)[In]4[In]1[In][In]2.[K]", + "composition": "In9KNi2", + "cif_symmetrized": "data_KIn9Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural KIn9Ni2\n_chemical_formula_sum 'K1 In9 Ni2'\n_cell_volume 295.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 6 0.21 0.42 0.5 1.0\n In In2 3 0.0 0.5 0.0 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_KIn9Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn9Ni2\n_chemical_formula_sum 'K1 In9 Ni2'\n_cell_volume 295.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.79 0.58 0.5 1.0\n In In2 1 0.58 0.79 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.21 0.42 0.5 1.0\n In In5 1 0.79 0.21 0.5 1.0\n In In6 1 0.21 0.79 0.5 1.0\n In In7 1 0.42 0.21 0.5 1.0\n In In8 1 0.5 0.0 0.0 1.0\n In In9 1 0.0 0.5 0.0 1.0\n Ni Ni10 1 0.33 0.67 0.0 1.0\n Ni Ni11 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "K\nIn 1 6.7\nIn 2 3.2 1 76\nIn 3 3.2 2 60 1 -33\nIn 4 3.2 3 63 1 0\nIn 2 3.3 4 100 3 156\nIn 5 3.3 3 60 4 -126\nIn 4 3.2 5 60 2 57\nIn 8 3.2 6 58 4 82\nIn 7 3.2 5 58 1 0\nNi 10 2.6 4 30 5 106\nNi 9 2.6 4 30 2 -44", + "mbid": "mb-log-kvrh-08084", + "atom_sequences": "K In In In In In In In In In Ni Ni", + "atom_sequences_plusplus": "K In In In In In In In In In Ni Ni 8.84 8.84 4.37 90 90 120", + "crystal_text_llm": "8.8 8.8 4.4\n90 90 120\nK\n0.00 0.00 0.00\nIn\n0.79 0.58 0.50\nIn\n0.58 0.79 0.50\nIn\n0.50 0.50 0.00\nIn\n0.21 0.42 0.50\nIn\n0.79 0.21 0.50\nIn\n0.21 0.79 0.50\nIn\n0.42 0.21 0.50\nIn\n0.50 0.00 0.00\nIn\n0.00 0.50 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", + "slices": "K In In In In In In In In In Ni Ni 0 2 - - - 0 2 - - o 0 3 - - o 0 3 o o o 0 4 o o - 0 4 o o o 0 5 - o - 0 5 - o o 0 9 o o o 0 9 o - o 0 8 - o o 0 8 o o o 0 6 o - - 0 6 o - o 0 1 - - - 0 1 - - o 0 7 o o - 0 7 o o o 0 0 o o + 1 11 o o o 1 11 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 2 o o o 1 9 + o o 1 9 + o + 1 5 o o o 1 6 + o o 2 10 o o o 2 10 o o + 2 4 o o o 2 8 o + o 2 8 o + + 2 6 o o o 2 3 o o o 2 3 o o + 2 5 o + o 3 4 o o - 3 4 o o o 3 10 o o o 3 7 o o - 3 7 o o o 3 11 o o o 4 5 - o o 4 9 o o o 4 9 o o + 4 6 o o o 4 7 o o o 4 10 o o o 4 10 o o + 5 8 o o o 5 8 o o + 5 11 o o o 5 11 o o + 5 7 o o o 5 9 + o o 5 9 + o + 6 9 o o o 6 9 o o + 6 10 o o o 6 10 o o + 6 8 o + o 6 8 o + + 6 7 o + o 7 8 o o o 7 8 o o + 7 11 o o o 7 11 o o + 8 10 o - o 8 11 o o o 9 11 - o o 9 10 o o o " + }, + { + "local_env": "Cmce\nK (4d) [Li]O[K].[Li]O[K].[Li]O[K].[Li][O].[Li][O].[Li][O].[K].[K].[K]\nO (4f) [Li]O[Li].[Li]\nLi (4f) [Li][O].[Li][O].[O]", + "composition": "K4Li4O4", + "cif_symmetrized": "data_KLiO\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 8.81\n_cell_length_b 6.47\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural KLiO\n_chemical_formula_sum 'K8 Li8 O8'\n_cell_volume 370.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.18 0.0 0.0 1.0\n Li Li1 8 0.0 0.13 0.37 1.0\n O O2 8 0.0 0.17 0.67 1.0\n", + "cif_p1": "data_KLiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiO\n_chemical_formula_sum 'K4 Li4 O4'\n_cell_volume 185.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.18 0.82 0.0 1.0\n K K1 1 0.82 0.18 0.0 1.0\n K K2 1 0.68 0.32 0.5 1.0\n K K3 1 0.32 0.68 0.5 1.0\n Li Li4 1 0.13 0.13 0.37 1.0\n Li Li5 1 0.63 0.63 0.13 1.0\n Li Li6 1 0.37 0.37 0.87 1.0\n Li Li7 1 0.87 0.87 0.63 1.0\n O O8 1 0.33 0.33 0.17 1.0\n O O9 1 0.17 0.17 0.67 1.0\n O O10 1 0.67 0.67 0.83 1.0\n O O11 1 0.83 0.83 0.33 1.0\n", + "zmatrix": "K\nK 1 5.7\nK 2 3.5 1 68\nK 3 3.1 1 36 2 180\nLi 4 3.0 3 59 1 71\nLi 3 3.0 4 59 2 18\nLi 4 3.0 3 59 5 90\nLi 3 3.0 4 59 7 -90\nO 5 1.9 6 19 4 140\nO 7 1.9 5 18 4 139\nO 8 1.9 7 19 3 -140\nO 6 1.9 8 18 3 -139", + "mbid": "mb-log-kvrh-08086", + "atom_sequences": "K K K K Li Li Li Li O O O O", + "atom_sequences_plusplus": "K K K K Li Li Li Li O O O O 5.46 5.46 6.5 90 90 107", + "crystal_text_llm": "5.5 5.5 6.5\n90 90 107\nK\n0.18 0.82 0.00\nK\n0.82 0.18 0.00\nK\n0.68 0.32 0.50\nK\n0.32 0.68 0.50\nLi\n0.13 0.13 0.37\nLi\n0.63 0.63 0.13\nLi\n0.37 0.37 0.87\nLi\n0.87 0.87 0.63\nO\n0.33 0.33 0.17\nO\n0.17 0.17 0.67\nO\n0.67 0.67 0.83\nO\n0.83 0.83 0.33", + "slices": "K K K K Li Li Li Li O O O O 0 10 - o - 0 10 o o - 0 5 - o o 0 5 o o o 0 1 - o o 0 1 - + o 0 1 o + o 0 9 o + - 0 7 - o - 0 4 o + o 0 11 - o o 0 6 o o - 0 6 o + - 0 3 o o - 0 3 o o o 0 8 o o o 0 8 o + o 1 10 o - - 1 10 o o - 1 5 o - o 1 5 o o o 1 6 o o - 1 6 + o - 1 2 o o - 1 2 o o o 1 8 o o o 1 8 + o o 1 9 + o - 1 7 o - - 1 4 + o o 1 11 o - o 2 4 o o o 2 4 + o o 2 9 o o o 2 9 + o o 2 3 o - o 2 3 o o o 2 3 + o o 2 8 o o o 2 5 o o o 2 10 o o o 2 6 o o o 2 11 o - o 2 11 o o o 2 7 o - o 2 7 o o o 3 4 o o o 3 4 o + o 3 9 o o o 3 9 o + o 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 8 o o o 3 5 o o o 3 10 o o o 3 6 o o o 4 11 - - o 4 8 o o o 4 9 o o o 5 8 o o o 5 10 o o - 5 11 o o o 6 9 o o o 6 8 o o + 6 10 o o o 7 11 o o o 7 10 o o o 7 9 + + o " + }, + { + "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) [C]=O\nC (4c) [O]C(=O)[O]\nO (8d) [C]=O", + "composition": "C4Ca4O12", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.66\n_cell_length_b 8.53\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 258.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.0 1.0\n C C1 4 0.14 0.25 0.47 1.0\n O O2 8 0.18 0.12 0.6 1.0\n O O3 4 0.05 0.25 0.22 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 6.66\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 258.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Ca Ca3 1 0.5 0.5 0.5 1.0\n C C4 1 0.03 0.64 0.25 1.0\n C C5 1 0.53 0.86 0.75 1.0\n C C6 1 0.47 0.14 0.25 1.0\n C C7 1 0.97 0.36 0.75 1.0\n O O8 1 0.22 0.05 0.25 1.0\n O O9 1 0.1 0.32 0.62 1.0\n O O10 1 0.28 0.55 0.25 1.0\n O O11 1 0.9 0.68 0.38 1.0\n O O12 1 0.4 0.82 0.62 1.0\n O O13 1 0.78 0.95 0.75 1.0\n O O14 1 0.6 0.18 0.38 1.0\n O O15 1 0.6 0.18 0.12 1.0\n O O16 1 0.4 0.82 0.88 1.0\n O O17 1 0.9 0.68 0.12 1.0\n O O18 1 0.1 0.32 0.88 1.0\n O O19 1 0.72 0.45 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.3 1 90\nCa 3 4.0 1 47 2 180\nC 1 3.2 4 48 2 79\nC 4 3.2 5 105 3 -129\nC 2 3.2 3 48 1 33\nC 4 3.2 6 75 7 -51\nO 7 1.3 2 43 3 6\nO 3 2.4 4 33 9 -157\nO 5 1.3 1 43 4 -6\nO 4 2.4 11 83 6 -77\nO 6 1.3 4 40 12 89\nO 6 1.3 13 119 12 38\nO 7 1.3 9 119 4 44\nO 7 1.3 9 119 15 -179\nO 6 1.3 14 119 13 179\nO 12 2.3 1 34 11 -155\nO 10 2.3 17 58 3 55\nO 8 1.3 4 43 6 41", + "mbid": "mb-log-kvrh-08095", + "atom_sequences": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 4.54 6.66 8.53 90 90 90", + "crystal_text_llm": "4.5 6.7 8.5\n90 90 90\nCa\n0.50 0.50 0.00\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nCa\n0.50 0.50 0.50\nC\n0.03 0.64 0.25\nC\n0.53 0.86 0.75\nC\n0.47 0.14 0.25\nC\n0.97 0.36 0.75\nO\n0.22 0.05 0.25\nO\n0.10 0.32 0.62\nO\n0.28 0.55 0.25\nO\n0.90 0.68 0.38\nO\n0.40 0.82 0.62\nO\n0.78 0.95 0.75\nO\n0.60 0.18 0.38\nO\n0.60 0.18 0.12\nO\n0.40 0.82 0.88\nO\n0.90 0.68 0.12\nO\n0.10 0.32 0.88\nO\n0.72 0.45 0.75", + "slices": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 0 18 o o - 0 16 o o - 0 10 o o o 0 19 o o - 0 15 o o o 0 17 o o o 1 13 - - - 1 17 - - o 1 15 - o o 1 16 o - - 1 18 o o - 1 8 o o o 2 11 - - o 2 13 - - o 2 14 - o o 2 12 o - o 2 8 o o o 2 9 o o o 3 9 o o o 3 10 o o o 3 12 o o o 3 14 o o o 3 19 o o o 3 11 o o o 4 17 - o o 4 11 - o o 4 10 o o o 5 12 o o o 5 16 o o o 5 13 o o o 6 8 o o o 6 15 o o o 6 14 o o o 7 19 o o o 7 9 + o o 7 18 + o o " + }, + { + "local_env": "P6/mmm\nPu (1a) [Si]1=[Si][Si]=[Si]2[Si](=[Si]1)[Pu]1342[Si]2[Si]4[Si][Si]3[Si]1[Si]2\nSi (2d) [Pu]1234[Pu]567[Si]891[Pu]1%104[Pu]4%11%123[Si]325[Pu]2574[Pu]4681[Si]9%1132[Si]%10%1254", + "composition": "PuSi2", + "cif_symmetrized": "data_PuSi2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PuSi2\n_chemical_formula_sum 'Pu1 Si2'\n_cell_volume 55.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuSi2\n_chemical_formula_sum 'Pu1 Si2'\n_cell_volume 55.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pu\nSi 1 3.0\nSi 2 2.4 1 67", + "mbid": "mb-log-kvrh-08100", + "atom_sequences": "Pu Si Si", + "atom_sequences_plusplus": "Pu Si Si 4.08 4.08 3.87 90 90 120", + "crystal_text_llm": "4.1 4.1 3.9\n90 90 120\nPu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Pu Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (2d) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", + "composition": "H2Mg4O5", + "cif_symmetrized": "data_Mg4H2O5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg4H2O5\n_chemical_formula_sum 'Mg4 H2 O5'\n_cell_volume 98.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.3 1.0\n Mg Mg1 2 0.33 0.67 0.1 1.0\n H H2 2 0.33 0.67 0.47 1.0\n O O3 2 0.33 0.67 0.39 1.0\n O O4 2 0.33 0.67 0.8 1.0\n O O5 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg4H2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4H2O5\n_chemical_formula_sum 'Mg4 H2 O5'\n_cell_volume 98.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg7 1 0.33 0.67 0.1 1.0\n Mg Mg8 1 0.67 0.33 0.9 1.0\n Mg Mg9 1 0.0 0.0 0.3 1.0\n Mg Mg10 1 0.0 0.0 0.7 1.0\n H H0 1 0.67 0.33 0.53 1.0\n H H1 1 0.33 0.67 0.47 1.0\n O O2 1 0.33 0.67 0.8 1.0\n O O3 1 0.67 0.33 0.2 1.0\n O O4 1 0.33 0.67 0.39 1.0\n O O5 1 0.67 0.33 0.61 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 9.9\nMg 1 3.0 2 32\nMg 2 3.0 3 22 1 133\nH 4 2.7 3 41 2 0\nH 5 1.9 3 54 4 -78\nO 2 2.1 4 45 5 90\nO 1 2.1 3 45 6 90\nO 6 1.0 3 41 5 127\nO 5 1.0 4 41 6 127\nO 1 2.1 8 89 3 -89", + "mbid": "mb-log-kvrh-08103", + "atom_sequences": "Mg Mg Mg Mg H H O O O O O", + "atom_sequences_plusplus": "Mg Mg Mg Mg H H O O O O O 3.06 3.06 12.19 90 90 120", + "crystal_text_llm": "3.1 3.1 12.2\n90 90 119\nMg\n0.33 0.67 0.10\nMg\n0.67 0.33 0.90\nMg\n0.00 0.00 0.30\nMg\n0.00 0.00 0.70\nH\n0.67 0.33 0.53\nH\n0.33 0.67 0.47\nO\n0.33 0.67 0.80\nO\n0.67 0.33 0.20\nO\n0.33 0.67 0.39\nO\n0.67 0.33 0.61\nO\n0.00 0.00 0.00", + "slices": "Mg Mg Mg Mg H H O O O O O 0 7 - o o 0 7 o o o 0 7 o + o 0 10 o + o 0 10 o o o 0 10 + + o 1 10 o o + 1 10 + o + 1 10 + + + 1 6 o o o 1 6 o - o 1 6 + o o 2 8 - - o 2 8 o - o 2 8 o o o 2 7 - o o 2 7 - - o 2 7 o o o 3 6 - - o 3 6 o - o 3 6 o o o 3 9 - o o 3 9 - - o 3 9 o o o 4 9 o o o 5 8 o o o " + }, + { + "local_env": "Pmmm\nTl (1a) [O][Tl][O].[O].[O].[O].[O]\nCu (1c) [O][Cu]([O])([O])[O].[O].[O]\nO (1d) [Cu]O[Cu]\nO (1f) O1[Sr][Tl][Sr]1.[Tl].[Tl].[Tl]\nO (1g) [Cu]O[Cu]\nO (2q) [Sr][Cu]12[Sr]O[Tl]([Sr]1)[Sr]2\nSr (2t) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "CuO5Sr2Tl", + "cif_symmetrized": "data_Sr2TlCuO5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Sr2TlCuO5\n_chemical_formula_sum 'Sr2 Tl1 Cu1 O5'\n_cell_volume 127.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.5 0.5 0.29 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.0 0.23 1.0\n O O4 2 0.0 0.5 0.5 1.0\n O O5 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2TlCuO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.74\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TlCuO5\n_chemical_formula_sum 'Sr2 Tl1 Cu1 O5'\n_cell_volume 127.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.29 1.0\n Sr Sr1 1 0.5 0.5 0.71 1.0\n Tl Tl2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.0 0.23 1.0\n O O5 1 0.0 0.0 0.77 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nTl 1 3.7 2 135\nCu 1 3.3 2 54 3 0\nO 3 2.1 4 0 1 0\nO 4 2.5 2 54 5 -180\nO 4 1.9 1 55 2 59\nO 1 2.6 3 45 5 180\nO 4 1.9 7 90 1 46", + "mbid": "mb-log-kvrh-08107", + "atom_sequences": "Sr Sr Tl Cu O O O O O", + "atom_sequences_plusplus": "Sr Sr Tl Cu O O O O O 3.75 3.74 9.12 90 90 90", + "crystal_text_llm": "3.7 3.7 9.1\n90 90 90\nSr\n0.50 0.50 0.29\nSr\n0.50 0.50 0.71\nTl\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nO\n0.00 0.00 0.23\nO\n0.00 0.00 0.77\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", + "slices": "Sr Sr Tl Cu O O O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 6 o o o 0 6 + o o 0 8 o o o 0 8 o + o 0 7 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 + o o 1 8 o o o 1 8 o + o 1 7 o o + 2 5 o o - 2 4 o o o 2 7 o o o 2 7 o - o 2 7 - o o 2 7 - - o 3 8 - o o 3 8 o o o 3 6 o - o 3 6 o o o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "P6/mmm\nNd (1a) [Nd@@]123[Nd]4567[Ru]89%10%11[Ru]%12%13%143[Ru]3%15%164[Ru]4%17%186[Ru]6%19%205[Ru]5%21%222[Ru]2%23%24%25[Nd]%26%27%281[Ru]145([Ru]43%27([Ru]3%12%26([Ru]9%23%28([B@@]%10%143)[B@]%11%25[Ru]7862[B@]%19%21%24)[B@@]%13%154)[B@@]%16%181)[B@@]%17%20%22\nB (2c) [Ru]12[Ru]3[Ru@@]45[Ru@@]62[Ru@@]21[Ru@@]34[B@]562\nRu (3g) [Ru]12B3[Ru]42B1[Ru]1234B3[Ru]42B1[Ru]34", + "composition": "B2NdRu3", + "cif_symmetrized": "data_NdB2Ru3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdB2Ru3\n_chemical_formula_sum 'Nd1 B2 Ru3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ru Ru2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdB2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdB2Ru3\n_chemical_formula_sum 'Nd1 B2 Ru3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd5 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Ru Ru2 1 0.5 0.0 0.5 1.0\n Ru Ru3 1 0.5 0.5 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Nd\nB 1 3.2\nB 2 3.2 1 60\nRu 3 2.2 1 69 2 132\nRu 2 2.2 3 43 4 42\nRu 2 2.2 5 78 1 72", + "mbid": "mb-log-kvrh-08111", + "atom_sequences": "Nd B B Ru Ru Ru", + "atom_sequences_plusplus": "Nd B B Ru Ru Ru 5.57 5.57 3.05 90 90 120", + "crystal_text_llm": "5.6 5.6 3.0\n90 90 119\nNd\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.50\nRu\n0.00 0.50 0.50", + "slices": "Nd B B Ru Ru Ru 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o " + }, + { + "local_env": "I-42m\nGe (1b) [Se][Ge]([Se])([Se])[Se]\nZn (2d) [Se][Zn]([Se])([Se])[Se]\nSe (4i) [Zn][Se][Ge].[Zn]", + "composition": "GeSe4Zn2", + "cif_symmetrized": "data_Zn2GeSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 10.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Zn2GeSe4\n_chemical_formula_sum 'Zn4 Ge2 Se8'\n_cell_volume 358.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.5 0.25 1.0\n Ge Ge1 2 0.0 0.0 0.5 1.0\n Se Se2 8 0.25 0.25 0.12 1.0\n", + "cif_p1": "data_Zn2GeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.17\n_cell_length_b 10.59\n_cell_length_c 6.75\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.76\n_cell_angle_gamma 39.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2GeSe4\n_chemical_formula_sum 'Zn2 Ge1 Se4'\n_cell_volume 179.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn5 1 0.0 0.0 1.0 1.0\n Zn Zn6 1 0.5 0.0 1.0 1.0\n Ge Ge0 1 0.25 0.5 1.0 1.0\n Se Se1 1 0.39 0.5 0.23 1.0\n Se Se2 1 0.11 0.0 0.26 1.0\n Se Se3 1 0.88 0.5 0.23 1.0\n Se Se4 1 0.62 1.0 0.27 1.0\n", + "zmatrix": "Zn\nZn 1 4.1\nGe 2 3.9 1 121\nSe 2 2.5 3 88 1 89\nSe 1 4.4 4 97 2 -133\nSe 4 4.1 3 64 2 -108\nSe 6 4.1 3 66 4 147", + "mbid": "mb-log-kvrh-08115", + "atom_sequences": "Zn Zn Ge Se Se Se Se", + "atom_sequences_plusplus": "Zn Zn Ge Se Se Se Se 8.17 10.59 6.75 29 52 39", + "crystal_text_llm": "8.2 10.6 6.7\n29 52 39\nZn\n0.00 0.00 1.00\nZn\n0.50 0.00 1.00\nGe\n0.25 0.50 1.00\nSe\n0.39 0.50 0.23\nSe\n0.11 0.00 0.26\nSe\n0.88 0.50 0.23\nSe\n0.62 1.00 0.27", + "slices": "Zn Zn Ge Se Se Se Se 0 6 - - + 0 3 o - + 0 5 - o o 0 4 o o + 1 4 o o + 1 5 o - + 1 6 o - + 1 3 o o o 2 5 - o + 2 6 o - + 2 4 o + o 2 3 o o + " + }, + { + "local_env": "Cmmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mn]Br.[Li].[Li].[Mn]\nBr (2i) [Mn]Br.[Li].[Li].[Li].[Li]", + "composition": "Br4Li2Mn", + "cif_symmetrized": "data_Li2MnBr4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.85\n_cell_length_b 11.17\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Li2MnBr4\n_chemical_formula_sum 'Li4 Mn2 Br8'\n_cell_volume 342.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.24 0.0 1.0\n Br Br3 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_Li2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.83\n_cell_length_c 6.83\n_cell_angle_alpha 109.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnBr4\n_chemical_formula_sum 'Li2 Mn1 Br4'\n_cell_volume 171.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.76 0.76 1.0\n Br Br4 1 0.5 0.24 0.24 1.0\n Br Br5 1 0.0 0.76 0.24 1.0\n Br Br6 1 0.0 0.24 0.76 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nMn 1 3.9 2 45\nBr 2 4.9 1 55 3 -135\nBr 3 2.7 1 45 2 -2\nBr 1 2.8 5 93 4 -45\nBr 2 2.8 4 56 5 -122", + "mbid": "mb-log-kvrh-08122", + "atom_sequences": "Li Li Mn Br Br Br Br", + "atom_sequences_plusplus": "Li Li Mn Br Br Br Br 3.9 6.83 6.83 109 90 90", + "crystal_text_llm": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMn\n0.00 0.00 0.00\nBr\n0.50 0.76 0.76\nBr\n0.50 0.24 0.24\nBr\n0.00 0.76 0.24\nBr\n0.00 0.24 0.76", + "slices": "Li Li Mn Br Br Br Br 0 6 o o - 0 6 + o - 0 5 o o o 0 5 + o o 0 4 o o o 0 3 o o - 1 5 o - o 1 5 + - o 1 6 o o o 1 6 + o o 1 3 o - o 1 4 o o o 2 3 - - - 2 3 o - - 2 4 - o o 2 4 o o o 2 5 o - o 2 6 o o - " + }, + { + "local_env": "P4/mmm\nN (1a) [N][N][N]\nRb (1d) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2g) N#N", + "composition": "N3Rb", + "cif_symmetrized": "data_RbN3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb1 N3'\n_cell_volume 85.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n N N1 2 0.0 0.0 0.21 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb1 N3'\n_cell_volume 85.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n N N1 1 0.21 0.0 0.0 1.0\n N N2 1 0.79 0.0 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Rb\nN 1 3.2\nN 1 3.2 2 61\nN 2 1.2 1 120 3 180", + "mbid": "mb-log-kvrh-08142", + "atom_sequences": "Rb N N N", + "atom_sequences_plusplus": "Rb N N N 5.61 3.91 3.91 90 90 90", + "crystal_text_llm": "5.6 3.9 3.9\n90 90 90\nRb\n0.50 0.50 0.50\nN\n0.21 0.00 0.00\nN\n0.79 0.00 0.00\nN\n0.00 0.00 0.00", + "slices": "Rb N N N 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 0 0 o + o 0 0 o o + 1 3 o o o 2 3 + o o " + }, + { + "local_env": "P2_1/c\nAg (4e) [Ag][P][Ag]12([P])[P][Ag]2P1[Ag]\nP (4e) [P]P1([P])([Ag])[Ag][Ag]1\nP (4e) [P][P]([Ag])([P])[P]", + "composition": "Ag4P8", + "cif_symmetrized": "data_AgP2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.26\n_cell_length_b 5.12\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AgP2\n_chemical_formula_sum 'Ag4 P8'\n_cell_volume 232.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.14 0.55 0.4 1.0\n P P1 4 0.28 0.23 0.7 1.0\n P P2 4 0.41 0.59 0.08 1.0\n", + "cif_p1": "data_AgP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.26\n_cell_length_c 7.89\n_cell_angle_alpha 113.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgP2\n_chemical_formula_sum 'Ag4 P8'\n_cell_volume 232.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.05 0.76 0.9 1.0\n Ag Ag9 1 0.55 0.74 0.6 1.0\n Ag Ag10 1 0.95 0.24 0.1 1.0\n Ag Ag11 1 0.45 0.26 0.4 1.0\n P P0 1 0.41 0.67 0.08 1.0\n P P1 1 0.91 0.83 0.42 1.0\n P P2 1 0.59 0.33 0.92 1.0\n P P3 1 0.09 0.17 0.58 1.0\n P P4 1 0.77 0.42 0.7 1.0\n P P5 1 0.27 0.08 0.8 1.0\n P P6 1 0.23 0.58 0.3 1.0\n P P7 1 0.73 0.92 0.2 1.0\n", + "zmatrix": "Ag\nAg 1 3.5\nAg 2 4.5 1 140\nAg 2 2.8 3 51 1 0\nP 3 3.9 2 56 4 100\nP 2 2.5 5 61 3 62\nP 1 3.9 4 56 2 -100\nP 4 2.5 7 61 1 -62\nP 7 2.2 2 32 4 70\nP 8 2.2 7 38 9 149\nP 5 2.2 4 32 2 -70\nP 6 2.2 5 38 11 -149", + "mbid": "mb-log-kvrh-08154", + "atom_sequences": "Ag Ag Ag Ag P P P P P P P P", + "atom_sequences_plusplus": "Ag Ag Ag Ag P P P P P P P P 5.12 6.26 7.89 113 90 90", + "crystal_text_llm": "5.1 6.3 7.9\n113 90 90\nAg\n0.05 0.76 0.90\nAg\n0.55 0.74 0.60\nAg\n0.95 0.24 0.10\nAg\n0.45 0.26 0.40\nP\n0.41 0.67 0.08\nP\n0.91 0.83 0.42\nP\n0.59 0.33 0.92\nP\n0.09 0.17 0.58\nP\n0.77 0.42 0.70\nP\n0.27 0.08 0.80\nP\n0.23 0.58 0.30\nP\n0.73 0.92 0.20", + "slices": "Ag Ag Ag Ag P P P P P P P P 0 8 - o o 0 2 - + + 0 11 - o + 0 4 o o + 0 9 o + o 1 10 o o o 1 3 o o o 1 9 o + o 1 8 o o o 1 5 o o o 2 11 o - o 2 6 o o - 2 9 + o - 2 10 + o o 3 7 o o o 3 10 o o o 3 11 o - o 3 8 o o o 4 10 o o o 4 6 o o - 4 11 o o o 5 11 o o o 5 10 + o o 5 7 + + o 6 9 o o o 6 8 o o o 7 8 - o o 7 9 o o o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sn]1\nMg (3c) [Sn]1[Mg][Mg][Mg][Mg][Sn][Mg][Sn][Mg]1.[Mg]1[Mg][Mg][Sn]1", + "composition": "Mg3Sn", + "cif_symmetrized": "data_Mg3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mg3Sn\n_chemical_formula_sum 'Mg3 Sn1'\n_cell_volume 90.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Sn\n_chemical_formula_sum 'Mg3 Sn1'\n_cell_volume 90.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 60\nSn 1 3.2 2 60 3 -71", + "mbid": "mb-log-kvrh-08161", + "atom_sequences": "Mg Mg Mg Sn", + "atom_sequences_plusplus": "Mg Mg Mg Sn 4.49 4.49 4.49 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nMg\n0.50 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "Mg Mg Mg Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "Cmmm\nMg (1a) Br[Mg]Br.[Br].[Br].[Br].[Br]\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mg]Br.[Li].[Li].[Mg]\nBr (2i) [Mg]Br.[Li].[Li].[Li].[Li]", + "composition": "Br4Li2Mg", + "cif_symmetrized": "data_Li2MgBr4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.86\n_cell_length_b 11.14\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Li2MgBr4\n_chemical_formula_sum 'Li4 Mg2 Br8'\n_cell_volume 340.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.24 0.0 1.0\n Br Br3 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_Li2MgBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 109.58\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgBr4\n_chemical_formula_sum 'Li2 Mg1 Br4'\n_cell_volume 170.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.24 0.24 1.0\n Br Br4 1 0.5 0.76 0.76 1.0\n Br Br5 1 0.0 0.24 0.76 1.0\n Br Br6 1 0.0 0.76 0.24 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nMg 2 3.9 1 45\nBr 3 2.7 2 45 1 2\nBr 4 4.1 1 88 2 0\nBr 2 2.8 4 93 5 45\nBr 1 2.8 5 56 4 122", + "mbid": "mb-log-kvrh-08164", + "atom_sequences": "Li Li Mg Br Br Br Br", + "atom_sequences_plusplus": "Li Li Mg Br Br Br Br 3.89 6.82 6.82 109 90 90", + "crystal_text_llm": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMg\n0.00 0.00 0.00\nBr\n0.50 0.24 0.24\nBr\n0.50 0.76 0.76\nBr\n0.00 0.24 0.76\nBr\n0.00 0.76 0.24", + "slices": "Li Li Mg Br Br Br Br 0 5 o o - 0 5 + o - 0 6 o o o 0 6 + o o 0 3 o o o 0 4 o o - 1 6 o - o 1 6 + - o 1 5 o o o 1 5 + o o 1 4 o - o 1 3 o o o 2 4 - - - 2 4 o - - 2 3 - o o 2 3 o o o 2 6 o - o 2 5 o o - " + }, + { + "local_env": "P-3m1\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nAs (2c) [Te][As]([Te])[Te].[Te].[Te].[Te]\nTe (2d) [As][Te][As].[As].[Te].[Te].[Te]\nTe (2d) [Ge][Te][Ge].[Ge].[As].[As].[As]\nGe (2d) [Te][Ge]([Te])([Te])[Te].[Te].[Te]", + "composition": "As2Ge2Te5", + "cif_symmetrized": "data_Ge2Te5As2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ge2Te5As2\n_chemical_formula_sum 'Ge2 Te5 As2'\n_cell_volume 254.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 2 0.33 0.67 0.11 1.0\n Te Te1 2 0.33 0.67 0.41 1.0\n Te Te2 2 0.33 0.67 0.79 1.0\n Te Te3 1 0.0 0.0 0.0 1.0\n As As4 2 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_Ge2Te5As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Te5As2\n_chemical_formula_sum 'Ge2 Te5 As2'\n_cell_volume 254.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.33 0.67 0.11 1.0\n Ge Ge1 1 0.67 0.33 0.89 1.0\n Te Te4 1 0.67 0.33 0.21 1.0\n Te Te5 1 0.33 0.67 0.41 1.0\n Te Te6 1 0.67 0.33 0.59 1.0\n Te Te7 1 0.0 0.0 0.0 1.0\n Te Te8 1 0.33 0.67 0.79 1.0\n As As2 1 0.0 0.0 0.32 1.0\n As As3 1 0.0 0.0 0.68 1.0\n", + "zmatrix": "Ge\nGe 1 13.6\nTe 1 3.0 2 44\nTe 3 4.2 1 91 2 0\nTe 4 3.9 2 22 3 0\nTe 1 3.0 3 91 4 -136\nTe 2 3.0 5 54 4 0\nAs 4 2.9 3 47 1 92\nAs 5 2.9 7 47 2 92", + "mbid": "mb-log-kvrh-08170", + "atom_sequences": "Ge Ge Te Te Te Te Te As As", + "atom_sequences_plusplus": "Ge Ge Te Te Te Te Te As As 4.16 4.16 16.97 90 90 120", + "crystal_text_llm": "4.2 4.2 17.0\n90 90 119\nGe\n0.33 0.67 0.11\nGe\n0.67 0.33 0.89\nTe\n0.67 0.33 0.21\nTe\n0.33 0.67 0.41\nTe\n0.67 0.33 0.59\nTe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.79\nAs\n0.00 0.00 0.32\nAs\n0.00 0.00 0.68", + "slices": "Ge Ge Te Te Te Te Te As As 0 2 - o o 0 2 o o o 0 2 o + o 0 5 o + o 0 5 o o o 0 5 + + o 1 5 o o + 1 5 + o + 1 5 + + + 1 6 o o o 1 6 o - o 1 6 + o o 2 7 o o o 2 7 + o o 2 7 + + o 3 7 o + o 3 7 o o o 3 7 + + o 4 8 o o o 4 8 + o o 4 8 + + o 6 8 o + o 6 8 o o o 6 8 + + o " + }, + { + "local_env": "P4/mmm\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nO (1b) [Al]O[Al]\nCe (1d) [O][Ce]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (2f) [Al]O[Al]", + "composition": "AlCeO3", + "cif_symmetrized": "data_CeAlO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeAlO3\n_chemical_formula_sum 'Ce1 Al1 O3'\n_cell_volume 54.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CeAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAlO3\n_chemical_formula_sum 'Ce1 Al1 O3'\n_cell_volume 54.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ce\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", + "mbid": "mb-log-kvrh-08176", + "atom_sequences": "Ce Al O O O", + "atom_sequences_plusplus": "Ce Al O O O 3.78 3.78 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCe\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50", + "slices": "Ce Al O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nTl (2d) [Ca]1[Ca][Ca]1.[Ca][Tl]1[Ca][Ca]1.[Ca][Ca].[Ca][Ca].[Ca][Ca]\nCa (6h) [Ca]1[Tl]2[Ca][Tl]1[Ca]2.[Ca]1[Ca][Ca][Tl]1.[Ca]1[Ca][Ca][Tl]1", + "composition": "Ca6Tl2", + "cif_symmetrized": "data_Ca3Tl\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ca3Tl\n_chemical_formula_sum 'Ca6 Tl2'\n_cell_volume 267.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.17 0.35 0.25 1.0\n Tl Tl1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ca3Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Tl\n_chemical_formula_sum 'Ca6 Tl2'\n_cell_volume 267.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.17 0.35 0.25 1.0\n Ca Ca1 1 0.65 0.83 0.25 1.0\n Ca Ca2 1 0.17 0.83 0.25 1.0\n Ca Ca3 1 0.83 0.65 0.75 1.0\n Ca Ca4 1 0.35 0.17 0.75 1.0\n Ca Ca5 1 0.83 0.17 0.75 1.0\n Tl Tl6 1 0.33 0.67 0.75 1.0\n Tl Tl7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 3.5 2 60\nCa 2 3.6 1 90 3 128\nCa 4 3.5 1 46 2 180\nCa 4 3.5 5 60 2 -128\nTl 1 3.5 2 60 3 -70\nTl 4 3.5 5 60 6 70", + "mbid": "mb-log-kvrh-08180", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Tl Tl", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Tl Tl 7.37 7.37 5.68 90 90 120", + "crystal_text_llm": "7.4 7.4 5.7\n90 90 120\nCa\n0.17 0.35 0.25\nCa\n0.65 0.83 0.25\nCa\n0.17 0.83 0.25\nCa\n0.83 0.65 0.75\nCa\n0.35 0.17 0.75\nCa\n0.83 0.17 0.75\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Tl Tl 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P2_1/c\nSi (4e) [Ca]1[Si]2[Ca][Pt@@]34[Ca][Pt]1[Si]13([Ca]2)[Ca][Pt]41\nPt (4e) [Ca][Si][Pt]12([Si][Ca]1)[Ca][Si]2[Ca]\nCa (4e) [Pt][Si][Pt]1[Ca][Pt][Si]1[Ca][Pt]1[Si][Pt]1.[Si][Pt][Si]", + "composition": "Ca4Pt4Si4", + "cif_symmetrized": "data_CaSiPt\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.95\n_cell_length_b 5.89\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 241.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.2 0.13 0.89 1.0\n Si Si1 4 0.23 0.62 0.05 1.0\n Pt Pt2 4 0.38 0.61 0.81 1.0\n", + "cif_p1": "data_CaSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.95\n_cell_length_c 7.29\n_cell_angle_alpha 109.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 241.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.13 0.32 0.11 1.0\n Ca Ca5 1 0.37 0.82 0.61 1.0\n Ca Ca6 1 0.87 0.68 0.89 1.0\n Ca Ca7 1 0.63 0.18 0.39 1.0\n Si Si0 1 0.62 0.18 0.95 1.0\n Si Si1 1 0.38 0.82 0.05 1.0\n Si Si2 1 0.12 0.32 0.55 1.0\n Si Si3 1 0.88 0.68 0.45 1.0\n Pt Pt8 1 0.61 0.57 0.19 1.0\n Pt Pt9 1 0.39 0.43 0.81 1.0\n Pt Pt10 1 0.89 0.07 0.69 1.0\n Pt Pt11 1 0.11 0.93 0.31 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 2 3.8 1 121\nCa 1 3.8 2 59 3 0\nSi 3 3.5 4 64 2 113\nSi 1 3.5 2 64 4 -113\nSi 1 3.2 2 50 4 68\nSi 3 3.2 4 50 2 -68\nPt 8 2.4 6 26 4 24\nPt 7 2.4 5 26 2 -24\nPt 5 2.4 4 46 3 -84\nPt 6 2.4 2 46 1 84", + "mbid": "mb-log-kvrh-08181", + "atom_sequences": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 5.89 5.95 7.29 109 90 90", + "crystal_text_llm": "5.9 5.9 7.3\n109 90 90\nCa\n0.13 0.32 0.11\nCa\n0.37 0.82 0.61\nCa\n0.87 0.68 0.89\nCa\n0.63 0.18 0.39\nSi\n0.62 0.18 0.95\nSi\n0.38 0.82 0.05\nSi\n0.12 0.32 0.55\nSi\n0.88 0.68 0.45\nPt\n0.61 0.57 0.19\nPt\n0.39 0.43 0.81\nPt\n0.89 0.07 0.69\nPt\n0.11 0.93 0.31", + "slices": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 0 10 - o - 0 4 - o - 0 4 o o - 0 11 o - o 0 11 o o o 0 2 - o - 0 6 o o o 0 8 - o o 0 8 o o o 0 7 - o o 0 5 o - o 0 5 o o o 0 9 o o - 1 7 - o o 1 7 o o o 1 6 o o o 1 6 o + o 1 11 o o o 1 10 - + o 1 10 o + o 1 8 o o o 1 9 o o o 1 9 o + o 1 3 o + o 1 4 o + o 1 5 o o + 2 9 o o o 2 9 + o o 2 8 o o + 2 4 o o o 2 4 o + o 2 5 o o + 2 5 + o + 2 6 + o o 2 10 o o o 2 10 o + o 2 7 o o o 2 11 + o + 3 4 o o - 3 11 o - o 3 11 + - o 3 8 o - o 3 8 o o o 3 5 o - o 3 9 o o o 3 6 o o o 3 6 + o o 3 10 o o o 3 7 o - o 3 7 o o o 4 5 o - + 4 9 o o o 4 8 o o + 4 10 o o o 5 11 o o o 5 9 o o - 5 8 o o o 6 11 o - o 6 10 - o o 6 7 - o o 6 9 o o o 7 8 o o o 7 11 + o o 7 10 o + o " + }, + { + "local_env": "Imm2\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nSn (1b) [Te][Sn]([Te])([Te])[Te]\nTe (2d) [Cu][Te][Cu].[Cu].[Sn]\nCu (2d) [Te][Cu]([Te])([Te])[Te]", + "composition": "Cu2SnTe3", + "cif_symmetrized": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 4.41\n_cell_length_b 13.09\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu4 Sn2 Te6'\n_cell_volume 353.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.17 0.74 1.0\n Sn Sn1 2 0.0 0.5 0.77 1.0\n Te Te2 4 0.0 0.32 0.02 1.0\n Te Te3 2 0.0 0.0 0.96 1.0\n", + "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 6.11\n_cell_length_c 7.55\n_cell_angle_alpha 113.87\n_cell_angle_beta 106.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu2 Sn1 Te3'\n_cell_volume 176.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.83 0.57 0.66 1.0\n Cu Cu1 1 0.17 0.91 0.34 1.0\n Sn Sn2 1 0.5 0.27 0.0 1.0\n Te Te3 1 0.68 0.7 0.36 1.0\n Te Te4 1 0.32 0.34 0.64 1.0\n Te Te5 1 0.0 0.96 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 4.3\nSn 2 4.3 1 60\nTe 2 2.6 1 34 3 -42\nTe 1 2.6 4 108 2 49\nTe 2 2.6 4 108 3 -56", + "mbid": "mb-log-kvrh-08184", + "atom_sequences": "Cu Cu Sn Te Te Te", + "atom_sequences_plusplus": "Cu Cu Sn Te Te Te 4.41 6.11 7.55 113 106 90", + "crystal_text_llm": "4.4 6.1 7.6\n113 106 90\nCu\n0.83 0.57 0.66\nCu\n0.17 0.91 0.34\nSn\n0.50 0.27 0.00\nTe\n0.68 0.70 0.36\nTe\n0.32 0.34 0.64\nTe\n0.00 0.96 0.00", + "slices": "Cu Cu Sn Te Te Te 0 4 o o o 0 4 + o o 0 3 o o o 0 5 + o + 1 3 - o o 1 3 o o o 1 5 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 4 o o - 2 3 o o o " + }, + { + "local_env": "P1\nCu (1a) Cl[Cu](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu].[Tl].[Tl]\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]", + "composition": "Cl3CuTl", + "cif_symmetrized": "data_TlCuCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TlCuCl3\n_chemical_formula_sum 'Tl1 Cu1 Cl3'\n_cell_volume 115.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TlCuCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.87\n_cell_angle_alpha 90.06\n_cell_angle_beta 90.05\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuCl3\n_chemical_formula_sum 'Tl1 Cu1 Cl3'\n_cell_volume 115.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.01 0.0 1.0\n Cu Cu1 1 0.5 0.51 0.5 1.0\n Cl Cl2 1 0.0 0.51 0.5 1.0\n Cl Cl3 1 0.5 0.01 0.5 1.0\n Cl Cl4 1 0.5 0.51 0.0 1.0\n", + "zmatrix": "Tl\nCu 1 4.2\nCl 2 2.4 1 55\nCl 2 2.4 1 54 3 120\nCl 2 2.4 4 90 3 -90", + "mbid": "mb-log-kvrh-08198", + "atom_sequences": "Tl Cu Cl Cl Cl", + "atom_sequences_plusplus": "Tl Cu Cl Cl Cl 4.86 4.86 4.87 90 90 89", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 89\nTl\n0.00 0.01 0.00\nCu\n0.50 0.51 0.50\nCl\n0.00 0.51 0.50\nCl\n0.50 0.01 0.50\nCl\n0.50 0.51 0.00", + "slices": "Tl Cu Cl Cl Cl 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li]F.[F].[F].[F].[F].[F]\nAg (2d) [Ag]12[Ag]3[Ag]4562[Ag]1[Ag]5[Ag]6[Ag]34.[F].[F].[F].[F].[F].[F]\nF (4f) [Ag]1[Ag][Ag]1.[Li]F.[Li].[Li]", + "composition": "Ag2F4Li2", + "cif_symmetrized": "data_LiAgF2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiAgF2\n_chemical_formula_sum 'Li2 Ag2 F4'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.75 1.0\n F F2 4 0.33 0.67 0.1 1.0\n", + "cif_p1": "data_LiAgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAgF2\n_chemical_formula_sum 'Li2 Ag2 F4'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 1.0 0.0 0.5 1.0\n Ag Ag2 1 0.67 0.67 0.25 1.0\n Ag Ag3 1 0.33 0.33 0.75 1.0\n F F4 1 0.33 0.33 0.1 1.0\n F F5 1 0.67 0.67 0.6 1.0\n F F6 1 0.67 0.67 0.9 1.0\n F F7 1 0.33 0.33 0.4 1.0\n", + "zmatrix": "Li\nLi 1 6.6\nAg 2 3.4 1 41\nAg 2 3.4 3 127 1 -101\nF 1 2.1 3 7 2 -151\nF 2 2.1 4 47 3 49\nF 4 2.5 6 91 2 133\nF 2 2.1 3 47 6 83", + "mbid": "mb-log-kvrh-08200", + "atom_sequences": "Li Li Ag Ag F F F F", + "atom_sequences_plusplus": "Li Li Ag Ag F F F F 3.04 3.04 11.6 90 90 60", + "crystal_text_llm": "3.0 3.0 11.6\n90 90 59\nLi\n0.00 0.00 0.00\nLi\n1.00 0.00 0.50\nAg\n0.67 0.67 0.25\nAg\n0.33 0.33 0.75\nF\n0.33 0.33 0.10\nF\n0.67 0.67 0.60\nF\n0.67 0.67 0.90\nF\n0.33 0.33 0.40", + "slices": "Li Li Ag Ag F F F F 0 6 - - - 0 6 - o - 0 6 o - - 0 4 o - o 0 4 - o o 0 4 o o o 1 5 o - o 1 5 + - o 1 5 o o o 1 7 o o o 1 7 + - o 1 7 + o o 2 4 o o o 2 4 + o o 2 4 o + o 2 7 o o o 2 7 + o o 2 7 o + o 2 2 o + o 2 2 + - o 2 2 + o o 3 5 o - o 3 5 - o o 3 5 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 3 o + o 3 3 + - o 3 3 + o o " + }, + { + "local_env": "C2/m\nO (1d) [Si]O[Si]\nYb (2g) [O][Yb]([O])([O])([O])([O])[O]\nO (2i) O=[Si]\nSi (2i) [O][Si]([O])([O])[O]\nO (4j) O=[Si]", + "composition": "O7Si2Yb2", + "cif_symmetrized": "data_Yb2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.86\n_cell_length_b 9.29\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Yb2Si2O7\n_chemical_formula_sum 'Yb4 Si4 O14'\n_cell_volume 306.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.4 1.0\n O O2 8 0.24 0.14 0.21 1.0\n O O3 4 0.13 0.5 0.3 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Yb2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 107.13\n_cell_angle_beta 97.23\n_cell_angle_gamma 97.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Si2O7\n_chemical_formula_sum 'Yb2 Si2 O7'\n_cell_volume 153.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb9 1 0.0 0.3 0.7 1.0\n Yb Yb10 1 0.0 0.68 0.32 1.0\n Si Si7 1 0.4 0.21 0.22 1.0\n Si Si8 1 0.6 0.78 0.79 1.0\n O O0 1 0.21 0.37 0.09 1.0\n O O1 1 0.79 0.91 0.63 1.0\n O O2 1 0.21 0.08 0.38 1.0\n O O3 1 0.79 0.62 0.92 1.0\n O O4 1 0.5 0.99 0.01 1.0\n O O5 1 0.3 0.62 0.63 1.0\n O O6 1 0.7 0.37 0.38 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nSi 2 3.5 1 60\nSi 2 3.6 1 61 3 -76\nO 3 1.6 2 34 1 146\nO 4 1.6 2 88 3 89\nO 3 1.6 1 34 5 -128\nO 4 1.6 6 110 1 112\nO 2 3.8 6 61 5 -79\nO 4 1.6 1 29 2 -8\nO 3 1.6 5 113 7 -127", + "mbid": "mb-log-kvrh-08202", + "atom_sequences": "Yb Yb Si Si O O O O O O O", + "atom_sequences_plusplus": "Yb Yb Si Si O O O O O O O 4.91 5.78 5.78 107 97 97", + "crystal_text_llm": "4.9 5.8 5.8\n107 97 97\nYb\n0.00 0.30 0.70\nYb\n0.00 0.68 0.32\nSi\n0.40 0.21 0.22\nSi\n0.60 0.78 0.79\nO\n0.21 0.37 0.09\nO\n0.79 0.91 0.63\nO\n0.21 0.08 0.38\nO\n0.79 0.62 0.92\nO\n0.50 0.99 0.01\nO\n0.30 0.62 0.63\nO\n0.70 0.37 0.38", + "slices": "Yb Yb Si Si O O O O O O O 0 5 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 4 o o + 1 7 - o - 1 10 - o o 1 5 - o o 1 4 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 8 o - o 2 10 o o o 3 9 o o o 3 8 o o + 3 7 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nNd (2a) [Tl]12[Nd]345[Tl]6[Nd@]72[Tl]2[Nd@@]81[Nd@@]14[Nd@]45[Nd@]57[Nd@]76[Tl]3[Nd@@]31[Tl]8[Nd]245[Tl]73\nTl (2c) [Nd]12[Nd@]34[Nd]567[Nd@]82[Nd]29%10[Nd@]%111[Nd]13([Nd@]45[Nd]([Nd@@]2%111)[Nd@@]689)[Tl]7%10\nNd (2d) [Nd]1[Tl]2[Nd]3[Nd]4[Tl]5[Nd]1[Nd]125([Tl]34)[Tl]2[Nd]3[Tl]1[Nd]23", + "composition": "Nd4Tl2", + "cif_symmetrized": "data_Nd2Tl\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nd2Tl\n_chemical_formula_sum 'Nd4 Tl2'\n_cell_volume 188.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Nd Nd1 2 0.33 0.67 0.75 1.0\n Tl Tl2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Nd2Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Tl\n_chemical_formula_sum 'Nd4 Tl2'\n_cell_volume 188.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Nd Nd2 1 0.33 0.67 0.75 1.0\n Nd Nd3 1 0.67 0.33 0.25 1.0\n Tl Tl4 1 0.33 0.67 0.25 1.0\n Tl Tl5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNd 2 3.7 1 118\nNd 2 3.7 1 62 3 -60\nTl 4 3.2 3 47 2 90\nTl 3 3.2 4 47 2 90", + "mbid": "mb-log-kvrh-08203", + "atom_sequences": "Nd Nd Nd Nd Tl Tl", + "atom_sequences_plusplus": "Nd Nd Nd Nd Tl Tl 5.59 5.59 6.97 90 90 120", + "crystal_text_llm": "5.6 5.6 7.0\n90 90 120\nNd\n0.00 0.00 0.00\nNd\n0.00 0.00 0.50\nNd\n0.33 0.67 0.75\nNd\n0.67 0.33 0.25\nTl\n0.33 0.67 0.25\nTl\n0.67 0.33 0.75", + "slices": "Nd Nd Nd Nd Tl Tl 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "I4_1/amd\nTb (2a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Tb].[Tb][Tb].[Li].[Li]", + "composition": "Li2Se4Tb2", + "cif_symmetrized": "data_LiTbSe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 11.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li4 Tb4 Se8'\n_cell_volume 378.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Tb Tb1 4 0.0 0.0 0.0 1.0\n Se Se2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.09\n_cell_length_b 10.73\n_cell_length_c 7.06\n_cell_angle_alpha 29.15\n_cell_angle_beta 55.05\n_cell_angle_gamma 41.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li2 Tb2 Se4'\n_cell_volume 189.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Tb Tb6 1 1.0 0.0 0.0 1.0\n Tb Tb7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 1.0 0.5 1.0\n Se Se3 1 1.0 0.5 0.5 1.0\n Se Se4 1 0.75 0.0 0.5 1.0\n Se Se5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.1\nTb 1 4.0 2 60\nTb 2 4.0 3 60 1 180\nSe 4 6.5 2 108 3 -164\nSe 5 4.1 4 50 2 162\nSe 2 2.9 4 45 3 54\nSe 4 2.9 6 54 7 60", + "mbid": "mb-log-kvrh-08215", + "atom_sequences": "Li Li Tb Tb Se Se Se Se", + "atom_sequences_plusplus": "Li Li Tb Tb Se Se Se Se 8.09 10.73 7.06 29 55 41", + "crystal_text_llm": "8.1 10.7 7.1\n29 55 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nTb\n1.00 0.00 0.00\nTb\n0.75 0.50 0.00\nSe\n0.25 1.00 0.50\nSe\n1.00 0.50 0.50\nSe\n0.75 0.00 0.50\nSe\n0.50 0.50 0.50", + "slices": "Li Li Tb Tb Se Se Se Se 0 7 o - o 0 7 o o - 0 4 o - o 0 5 - o - 0 5 o - o 0 6 o o - 1 4 o - o 1 4 o o - 1 5 - o o 1 6 - + - 1 6 o o o 1 7 o o - 2 5 o - o 2 5 o o - 2 7 o o - 2 7 + - o 2 6 o o o 2 4 + - - 3 6 o o o 3 6 o + - 3 4 o o - 3 4 + - o 3 7 o o o 3 5 o o - " + }, + { + "local_env": "Immm\nMo (1b) B1=BB2[Mo]345(B1[B]B23)B1B=BB5B4[B]1\nCo (2i) [B]B1[B][Co]231([B])[B]B3[B]2\nB (2i) [Co]12[Mo]3[Co]4[Co]562[Co]2[B@]71[Mo]132[Co@]26[B@]57[B@]412\nB (2j) [Mo]12[Mo@@]34[Co]562[B@]27[Mo]891[Mo]1%103[B@@]48[B@@]57[B@]6%10[Co@]291", + "composition": "B4Co2Mo", + "cif_symmetrized": "data_Co2B4Mo\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.03\n_cell_length_b 3.07\n_cell_length_c 12.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Co2B4Mo\n_chemical_formula_sum 'Co4 B8 Mo2'\n_cell_volume 115.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.0 0.0 0.19 1.0\n B B1 4 0.0 0.0 0.35 1.0\n B B2 4 0.0 0.5 0.08 1.0\n Mo Mo3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Co2B4Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.07\n_cell_length_c 6.59\n_cell_angle_alpha 103.47\n_cell_angle_beta 103.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B4Mo\n_chemical_formula_sum 'Co2 B4 Mo1'\n_cell_volume 57.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.81 0.81 0.63 1.0\n Co Co5 1 0.19 0.19 0.37 1.0\n B B0 1 0.92 0.42 0.85 1.0\n B B1 1 0.08 0.58 0.15 1.0\n B B2 1 0.35 0.35 0.7 1.0\n B B3 1 0.65 0.65 0.3 1.0\n Mo Mo6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nB 1 2.1 2 88\nB 2 2.1 1 88 3 180\nB 3 1.8 2 31 1 112\nB 4 1.8 1 31 2 -112\nMo 4 2.4 6 71 2 -83", + "mbid": "mb-log-kvrh-08221", + "atom_sequences": "Co Co B B B B Mo", + "atom_sequences_plusplus": "Co Co B B B B Mo 3.03 3.07 6.59 103 103 90", + "crystal_text_llm": "3.0 3.1 6.6\n103 103 90\nCo\n0.81 0.81 0.63\nCo\n0.19 0.19 0.37\nB\n0.92 0.42 0.85\nB\n0.08 0.58 0.15\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30\nMo\n0.50 0.00 0.00", + "slices": "Co Co B B B B Mo 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o + o 0 6 + + + 0 6 o + + 1 3 o - o 1 3 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 1 6 o o o 1 6 - o o 2 4 o o o 2 4 + o o 2 3 + o + 2 6 + + + 2 6 + o + 2 6 o + + 2 6 o o + 3 5 - o o 3 5 o o o 3 6 o + o 3 6 o o o 3 6 - + o 3 6 - o o 4 6 o + + 4 6 o o + 5 6 o + o 5 6 o o o " + }, + { + "local_env": "P-4m2\nGa (1a) [N][Ga]([N])[N].[N]\nAl (1c) [N][Al]([N])([N])[N]\nN (2g) [Al][N]([Ga])([Ga])[Al]", + "composition": "AlGaN2", + "cif_symmetrized": "data_AlGaN2\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 44.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 2 0.0 0.5 0.26 1.0\n", + "cif_p1": "data_AlGaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 44.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 1 0.0 0.5 0.26 1.0\n N N3 1 0.5 0.0 0.74 1.0\n", + "zmatrix": "Al\nGa 1 3.2\nN 1 1.9 2 36\nN 1 1.9 3 108 2 -61", + "mbid": "mb-log-kvrh-08225", + "atom_sequences": "Al Ga N N", + "atom_sequences_plusplus": "Al Ga N N 3.16 3.16 4.47 90 90 90", + "crystal_text_llm": "3.2 3.2 4.5\n90 90 90\nAl\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.00 0.50 0.26\nN\n0.50 0.00 0.74", + "slices": "Al Ga N N 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 1 3 - o - 1 3 o o - 1 2 o - o 1 2 o o o " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Hf]1234[Hf]567[Cr]89%102[Hf]2%111[Cr]1%12%133[Cr]3%1445[Hf]456[Cr]6%1578[Cr]789%11[Hf]921[Cr]%13%144([Cr]%10%12367)[Hf]5%1589\nHf (4f) [Cr]12345[Cr]6789[Cr]%10%11%121[Hf]1%13%142[Cr]2%15%165[Hf]5%1736[Cr]36%189[Hf]47%102[Cr]24%121[Hf]18%113[Cr]374[Cr]4%132[Cr]2%14%15[Cr]8%16%17[Cr]956[Cr]%1813[Hf]74289\nCr (6h) [Cr]12345[Cr]6789[Cr]%10%11%122[Cr]2%13%141[Cr]136%10[Hf]367[Cr]7%10%155[Cr]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Cr8Hf4", + "cif_symmetrized": "data_HfCr2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfCr2\n_chemical_formula_sum 'Hf4 Cr8'\n_cell_volume 178.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.06 1.0\n Cr Cr1 6 0.17 0.34 0.75 1.0\n Cr Cr2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCr2\n_chemical_formula_sum 'Hf4 Cr8'\n_cell_volume 178.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.56 1.0\n Hf Hf1 1 0.33 0.67 0.44 1.0\n Hf Hf2 1 0.33 0.67 0.06 1.0\n Hf Hf3 1 0.67 0.33 0.94 1.0\n Cr Cr4 1 0.0 0.0 0.5 1.0\n Cr Cr5 1 0.0 0.0 0.0 1.0\n Cr Cr6 1 0.17 0.34 0.75 1.0\n Cr Cr7 1 0.17 0.83 0.75 1.0\n Cr Cr8 1 0.66 0.83 0.75 1.0\n Cr Cr9 1 0.83 0.66 0.25 1.0\n Cr Cr10 1 0.83 0.17 0.25 1.0\n Cr Cr11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.1\nHf 2 3.1 1 109\nHf 1 3.1 2 109 3 180\nCr 2 2.9 1 59 3 90\nCr 3 2.9 5 60 2 -180\nCr 5 2.5 2 63 1 74\nCr 7 2.5 2 65 5 -146\nCr 7 2.5 8 60 2 74\nCr 1 2.9 2 59 3 30\nCr 10 2.5 1 65 5 -93\nCr 10 2.5 11 60 5 -29", + "mbid": "mb-log-kvrh-08229", + "atom_sequences": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr", + "atom_sequences_plusplus": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr 5.04 5.04 8.1 90 90 120", + "crystal_text_llm": "5.0 5.0 8.1\n90 90 120\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.44\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.94\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nCr\n0.17 0.34 0.75\nCr\n0.17 0.83 0.75\nCr\n0.66 0.83 0.75\nCr\n0.83 0.66 0.25\nCr\n0.83 0.17 0.25\nCr\n0.34 0.17 0.25", + "slices": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 9 o o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 9 o o + 3 10 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P-31m\nPd (1a) [O][Pd]([O])([O])([O])([O])[O]\nAs (2d) [O][As]([O])[O].[O].[O].[O]\nO (6k) [As]O[As].[Pd]", + "composition": "As2O6Pd", + "cif_symmetrized": "data_As2PdO6\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural As2PdO6\n_chemical_formula_sum 'As2 Pd1 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 2 0.33 0.67 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.37 0.28 1.0\n", + "cif_p1": "data_As2PdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2PdO6\n_chemical_formula_sum 'As2 Pd1 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As6 1 0.33 0.67 0.5 1.0\n As As7 1 0.67 0.33 0.5 1.0\n Pd Pd8 1 0.0 0.0 0.0 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", + "zmatrix": "As\nAs 1 2.8\nPd 1 3.7 2 67\nO 1 1.9 2 40 3 103\nO 2 1.9 4 92 1 -172\nO 1 1.9 4 92 2 172\nO 2 1.9 3 29 5 30\nO 1 1.9 3 29 6 -30\nO 2 1.9 1 40 4 -180", + "mbid": "mb-log-kvrh-08236", + "atom_sequences": "As As Pd O O O O O O", + "atom_sequences_plusplus": "As As Pd O O O O O O 4.93 4.93 4.74 90 90 120", + "crystal_text_llm": "4.9 4.9 4.7\n90 90 119\nAs\n0.33 0.67 0.50\nAs\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", + "slices": "As As Pd O O O O O O 0 7 o o o 0 5 o o o 0 6 o + o 0 8 o o o 0 3 o o o 0 4 o + o 1 6 o o o 1 8 o o o 1 3 o o o 1 4 o o o 1 7 + o o 1 5 + o o 2 8 - - o 2 4 - o - 2 7 o o o 2 5 o - - 2 3 o o - 2 6 o o o " + }, + { + "local_env": "P-62m\nNi (1b) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]35[Zr]4568[Ni]7912[Zr]%12%1335[Zr]%10%114\nAl (2c) [Al]12[Zr]345[Zr]67[Zr]892[Al]2%10%115[Zr]5%121[Zr]13[Zr]462[Al]2[Zr]%10%121[Zr]85[Zr]79%112\nZr (3f) [Zr]12345[Ni@]67[Zr@]89[Zr]%10%113[Zr]3%122[Al]24%10[Zr@@]79[Zr@@]42[Ni@]21[Zr@@]%124[Zr@]12[Al]5%113[Zr@]681\nZr (3g) [Zr]1234[Zr]567[Zr]891[Al@]13[Zr@@]32[Al@]45[Zr]2451[Ni]178[Zr]786[Zr]691[Zr]198[Zr]32([Al@]471)[Al@@]569", + "composition": "Al2NiZr6", + "cif_symmetrized": "data_Zr6Al2Ni\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Zr6Al2Ni\n_chemical_formula_sum 'Zr6 Al2 Ni1'\n_cell_volume 183.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.25 0.0 1.0\n Zr Zr1 3 0.0 0.6 0.5 1.0\n Al Al2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zr6Al2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Al2Ni\n_chemical_formula_sum 'Zr6 Al2 Ni1'\n_cell_volume 183.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.25 0.0 0.0 1.0\n Zr Zr4 1 0.75 0.75 0.0 1.0\n Zr Zr5 1 0.0 0.25 0.0 1.0\n Zr Zr6 1 0.6 0.0 0.5 1.0\n Zr Zr7 1 0.4 0.4 0.5 1.0\n Zr Zr8 1 0.0 0.6 0.5 1.0\n Al Al0 1 0.67 0.33 0.0 1.0\n Al Al1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 5.2\nZr 1 3.5 2 70\nZr 1 3.2 2 81 3 -148\nZr 2 3.2 3 37 1 -61\nZr 3 3.2 5 81 2 -88\nAl 5 2.9 4 45 1 -83\nAl 6 2.9 5 45 2 22\nNi 1 2.6 3 48 5 84", + "mbid": "mb-log-kvrh-08237", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Al Al Ni", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Al Al Ni 7.95 7.95 3.36 90 90 120", + "crystal_text_llm": "8.0 8.0 3.4\n90 90 119\nZr\n0.25 0.00 0.00\nZr\n0.75 0.75 0.00\nZr\n0.00 0.25 0.00\nZr\n0.60 0.00 0.50\nZr\n0.40 0.40 0.50\nZr\n0.00 0.60 0.50\nAl\n0.67 0.33 0.00\nAl\n0.33 0.67 0.00\nNi\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Zr Zr Zr Al Al Ni 0 5 o - - 0 5 o - o 0 1 - - o 0 8 o o - 0 8 o o o 0 4 o o - 0 4 o o o 0 2 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 6 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 3 o + - 1 3 o + o 1 5 + o - 1 5 + o o 1 6 o o o 1 8 + + - 1 8 + + o 1 1 o o + 1 2 + + o 2 3 - o - 2 3 - o o 2 5 o o - 2 5 o o o 2 6 - o o 2 8 o o - 2 8 o o o 2 4 o o - 2 4 o o o 2 2 o o + 2 7 o o o 3 7 o - o 3 7 o - + 3 6 o o o 3 6 o o + 3 3 o o + 3 8 + o o 4 8 o o o 4 7 o o o 4 7 o o + 4 6 o o o 4 6 o o + 4 4 o o + 5 6 - o o 5 6 - o + 5 8 o + o 5 7 o o o 5 7 o o + 5 5 o o + 6 6 o o + 7 7 o o + " + }, + { + "local_env": "P6_3/mmc\nMg (2b) [Mg]1[Mg][Ir]21[Mg][Mg]2.[Ir][Mg][Ir]1[Mg][Mg]1\nIr (2c) [Mg][Mg][Mg][Ir]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Mg][Ir]12[Mg][Ir]3[Mg][Ir]([Mg]2)[Mg][Ir]([Mg]1)[Mg]3", + "composition": "Ir2Mg6", + "cif_symmetrized": "data_Mg3Ir\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg3Ir\n_chemical_formula_sum 'Mg6 Ir2'\n_cell_volume 150.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.58 1.0\n Mg Mg1 2 0.0 0.0 0.25 1.0\n Ir Ir2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ir\n_chemical_formula_sum 'Mg6 Ir2'\n_cell_volume 150.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Mg Mg6 1 0.67 0.33 0.42 1.0\n Mg Mg7 1 0.33 0.67 0.92 1.0\n Ir Ir0 1 0.33 0.67 0.25 1.0\n Ir Ir1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 4.2\nMg 2 3.0 1 62\nMg 1 3.0 3 92 2 -130\nMg 4 2.9 3 32 1 -99\nMg 3 2.9 2 62 5 -128\nIr 1 2.6 3 46 4 -50\nIr 2 2.6 5 46 3 -91", + "mbid": "mb-log-kvrh-08239", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Ir Ir", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Ir Ir 4.58 4.58 8.3 90 90 120", + "crystal_text_llm": "4.6 4.6 8.3\n90 90 119\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nMg\n0.67 0.33 0.42\nMg\n0.33 0.67 0.92\nIr\n0.33 0.67 0.25\nIr\n0.67 0.33 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Ir Ir 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "P4/mmm\nHg (1a) [O][Hg][O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nCu (2g) [O][Cu]([O])([O])[O]\nO (2g) [O][Hg]\nBa (2h) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (4i) O1[Cu]2[Ca][Cu]1[Ca]2", + "composition": "Ba2CaCu2HgO6", + "cif_symmetrized": "data_Ba2CaCu2HgO6\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba2CaCu2HgO6\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Hg1 O6'\n_cell_volume 199.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.23 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.39 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.5 0.38 1.0\n O O5 2 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Ba2CaCu2HgO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2HgO6\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Hg1 O6'\n_cell_volume 199.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.5 0.5 0.23 1.0\n Ba Ba10 1 0.5 0.5 0.77 1.0\n Ca Ca6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.39 1.0\n Cu Cu8 1 0.0 0.0 0.61 1.0\n Hg Hg11 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.85 1.0\n O O1 1 0.0 0.0 0.15 1.0\n O O2 1 0.5 0.0 0.62 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.5 0.0 0.38 1.0\n O O5 1 0.0 0.5 0.38 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nCa 1 3.5 2 0\nCu 3 3.1 1 61 2 0\nCu 4 3.0 3 61 2 0\nHg 1 4.1 4 84 3 180\nO 2 2.9 5 56 3 -180\nO 6 2.0 1 43 4 0\nO 5 2.0 3 53 2 -62\nO 5 2.0 3 53 2 62\nO 4 2.0 3 53 1 62\nO 4 2.0 3 53 1 -62", + "mbid": "mb-log-kvrh-08240", + "atom_sequences": "Ba Ba Ca Cu Cu Hg O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ca Cu Cu Hg O O O O O O 3.9 3.9 13.06 90 90 90", + "crystal_text_llm": "3.9 3.9 13.1\n90 90 90\nBa\n0.50 0.50 0.23\nBa\n0.50 0.50 0.77\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.39\nCu\n0.00 0.00 0.61\nHg\n0.00 0.00 0.00\nO\n0.00 0.00 0.85\nO\n0.00 0.00 0.15\nO\n0.50 0.00 0.62\nO\n0.00 0.50 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.38", + "slices": "Ba Ba Ca Cu Cu Hg O O O O O O 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 11 o o o 0 11 + o o 0 10 o o o 0 10 o + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 9 o o o 1 9 + o o 1 8 o o o 1 8 o + o 2 11 o o o 2 11 + o o 2 9 o o o 2 9 + o o 2 10 o o o 2 10 o + o 2 8 o o o 2 8 o + o 3 10 - o o 3 10 o o o 3 11 o - o 3 11 o o o 4 8 - o o 4 8 o o o 4 9 o - o 4 9 o o o 5 6 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nCs (1a) [P][Cs].[P][Cs].[P][Cs].[P][Cs].[P][Cs].[P].[P].[P]\nMn (2d) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nP (2e) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", + "composition": "CsMn2P2", + "cif_symmetrized": "data_Cs(MnP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 14.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs(MnP)2\n_chemical_formula_sum 'Cs2 Mn4 P4'\n_cell_volume 216.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_Cs(MnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 7.88\n_cell_angle_alpha 104.04\n_cell_angle_beta 104.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(MnP)2\n_chemical_formula_sum 'Cs1 Mn2 P2'\n_cell_volume 108.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.25 0.75 0.5 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n P P0 1 0.67 0.67 0.33 1.0\n P P1 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Cs\nMn 1 4.2\nMn 2 2.7 1 71\nP 3 2.3 2 54 1 68\nP 2 2.3 3 54 4 -180", + "mbid": "mb-log-kvrh-08242", + "atom_sequences": "Cs Mn Mn P P", + "atom_sequences_plusplus": "Cs Mn Mn P P 3.82 3.82 7.88 104 104 90", + "crystal_text_llm": "3.8 3.8 7.9\n104 104 90\nCs\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nP\n0.67 0.67 0.33\nP\n0.33 0.33 0.67", + "slices": "Cs Mn Mn P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]", + "composition": "Cu4Sn2Te6", + "cif_symmetrized": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.55\n_cell_length_b 13.06\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu8 Sn4 Te12'\n_cell_volume 702.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.41 0.25 0.0 1.0\n Cu Cu1 4 0.43 0.42 0.5 1.0\n Sn Sn2 4 0.41 0.09 0.49 1.0\n Te Te3 4 0.01 0.08 0.37 1.0\n Te Te4 4 0.05 0.24 0.86 1.0\n Te Te5 4 0.06 0.4 0.39 1.0\n", + "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.71\n_cell_length_b 13.08\n_cell_length_c 7.55\n_cell_angle_alpha 29.95\n_cell_angle_beta 54.87\n_cell_angle_gamma 60.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu4 Sn2 Te6'\n_cell_volume 351.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 1.0 1.0\n Cu Cu1 1 1.0 0.66 0.02 1.0\n Cu Cu2 1 0.49 0.33 1.0 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Sn Sn4 1 0.01 0.34 0.99 1.0\n Sn Sn5 1 0.51 0.98 0.02 1.0\n Te Te6 1 0.11 0.97 0.29 1.0\n Te Te7 1 0.13 0.33 0.28 1.0\n Te Te8 1 0.63 1.0 0.28 1.0\n Te Te9 1 0.14 0.69 0.19 1.0\n Te Te10 1 0.61 0.36 0.21 1.0\n Te Te11 1 0.64 0.64 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 11.4\nCu 2 4.3 1 80\nCu 3 4.3 2 61 1 140\nSn 3 4.2 4 60 2 179\nSn 2 4.2 3 60 4 71\nTe 6 2.9 5 51 4 131\nTe 4 4.9 5 65 3 143\nTe 6 2.8 7 111 2 -125\nTe 4 2.6 5 40 8 70\nTe 4 2.6 8 54 10 156\nTe 2 2.6 4 32 3 -28", + "mbid": "mb-log-kvrh-08261", + "atom_sequences": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te 8.71 13.08 7.55 29 54 60", + "crystal_text_llm": "8.7 13.1 7.6\n29 54 60\nCu\n1.00 1.00 1.00\nCu\n1.00 0.66 0.02\nCu\n0.49 0.33 1.00\nCu\n0.50 0.67 0.00\nSn\n0.01 0.34 0.99\nSn\n0.51 0.98 0.02\nTe\n0.11 0.97 0.29\nTe\n0.13 0.33 0.28\nTe\n0.63 1.00 0.28\nTe\n0.14 0.69 0.19\nTe\n0.61 0.36 0.21\nTe\n0.64 0.64 0.27", + "slices": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te 0 8 o o + 0 9 + o + 0 6 + o + 0 7 + + o 1 11 o o o 1 7 + o o 1 6 + o - 1 9 + o o 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 11 o o o 3 8 o o - 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o o 5 11 o o o 5 10 o + - 5 8 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Lu]1234[Lu]567[Lu]891[Pr]1%1045[Lu]45%11[Lu@@]%122[Lu@@]34[Lu@]27[Lu@]36[Lu@]48[Lu@]9%12[Lu]154[Lu]%10%1123\nLu (6h) [Lu]12345[Lu]678[Lu]9%103[Pr]356[Lu@]56[Pr]%11%124[Lu]4%131[Lu]12%11[Pr@@]95[Lu@]%101[Lu@]8%13[Pr@]74[Lu@]36%12", + "composition": "Lu6Pr2", + "cif_symmetrized": "data_PrLu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PrLu3\n_chemical_formula_sum 'Pr2 Lu6'\n_cell_volume 249.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.75 1.0\n Lu Lu1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_PrLu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrLu3\n_chemical_formula_sum 'Pr2 Lu6'\n_cell_volume 249.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.33 0.67 0.75 1.0\n Pr Pr1 1 0.67 0.33 0.25 1.0\n Lu Lu2 1 0.16 0.33 0.25 1.0\n Lu Lu3 1 0.67 0.84 0.25 1.0\n Lu Lu4 1 0.16 0.84 0.25 1.0\n Lu Lu5 1 0.84 0.67 0.75 1.0\n Lu Lu6 1 0.33 0.16 0.75 1.0\n Lu Lu7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 5.0\nLu 1 3.5 2 46\nLu 1 3.5 2 46 3 -93\nLu 1 3.5 3 62 4 72\nLu 4 3.5 2 60 1 57\nLu 3 3.5 2 60 1 -57\nLu 2 3.5 6 62 7 -72", + "mbid": "mb-log-kvrh-08266", + "atom_sequences": "Pr Pr Lu Lu Lu Lu Lu Lu", + "atom_sequences_plusplus": "Pr Pr Lu Lu Lu Lu Lu Lu 7.16 7.16 5.63 90 90 120", + "crystal_text_llm": "7.2 7.2 5.6\n90 90 119\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25\nLu\n0.16 0.33 0.25\nLu\n0.67 0.84 0.25\nLu\n0.16 0.84 0.25\nLu\n0.84 0.67 0.75\nLu\n0.33 0.16 0.75\nLu\n0.84 0.16 0.75", + "slices": "Pr Pr Lu Lu Lu Lu Lu Lu 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Dy]O[Dy]2O[Dy](O[Dy]1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu]2[Cu]1[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Dy]1[Dy][Dy][Dy]1\nDy (2c) [O][Dy]([O])([O])[O]", + "composition": "Cu2Dy2O2Se2", + "cif_symmetrized": "data_DyCuSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DyCuSeO\n_chemical_formula_sum 'Dy2 Cu2 Se2 O2'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.87 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Se Se2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_DyCuSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuSeO\n_chemical_formula_sum 'Dy2 Cu2 Se2 O2'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.75 0.75 0.87 1.0\n Dy Dy7 1 0.25 0.25 0.13 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Se Se4 1 0.25 0.25 0.68 1.0\n Se Se5 1 0.75 0.75 0.32 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 7.1\nCu 2 3.8 1 21\nCu 3 2.7 2 69 1 0\nSe 3 2.5 4 57 1 63\nSe 3 2.5 4 57 2 63\nO 2 2.2 6 75 4 107\nO 2 2.2 7 75 6 -78", + "mbid": "mb-log-kvrh-08279", + "atom_sequences": "Dy Dy Cu Cu Se Se O O", + "atom_sequences_plusplus": "Dy Dy Cu Cu Se Se O O 3.89 3.89 8.77 90 90 90", + "crystal_text_llm": "3.9 3.9 8.8\n90 90 90\nDy\n0.75 0.75 0.87\nDy\n0.25 0.25 0.13\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSe\n0.25 0.25 0.68\nSe\n0.75 0.75 0.32\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Dy Dy Cu Cu Se Se O O 0 6 o o + 0 6 + o + 0 7 o o + 0 7 o + + 1 7 - o o 1 7 o o o 1 6 o - o 1 6 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "C2/c\nBi (2e) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nV (2e) [O][V]([O])([O])[O]\nO (4f) O=[V]\nO (4f) [V]O[Bi].[Bi]", + "composition": "Bi2O8V2", + "cif_symmetrized": "data_VBiO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.34\n_cell_length_b 11.75\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 134.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V4 Bi4 O16'\n_cell_volume 316.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.13 0.75 1.0\n Bi Bi1 4 0.0 0.37 0.25 1.0\n O O2 8 0.14 0.21 0.64 1.0\n O O3 8 0.25 0.05 0.14 1.0\n", + "cif_p1": "data_VBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.2\n_cell_length_c 6.93\n_cell_angle_alpha 112.05\n_cell_angle_beta 111.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V2 Bi2 O8'\n_cell_volume 158.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.88 0.13 0.25 1.0\n V V9 1 0.12 0.87 0.75 1.0\n Bi Bi10 1 0.38 0.63 0.25 1.0\n Bi Bi11 1 0.62 0.37 0.75 1.0\n O O0 1 0.34 0.7 0.9 1.0\n O O1 1 0.06 0.2 0.9 1.0\n O O2 1 0.66 0.3 0.1 1.0\n O O3 1 0.94 0.8 0.1 1.0\n O O4 1 0.3 0.94 0.59 1.0\n O O5 1 0.79 0.65 0.59 1.0\n O O6 1 0.7 0.06 0.41 1.0\n O O7 1 0.21 0.35 0.41 1.0\n", + "zmatrix": "V\nV 1 6.5\nBi 1 3.7 2 32\nBi 2 3.7 1 32 3 -180\nO 2 1.8 4 35 3 -171\nO 5 3.0 4 84 2 118\nO 1 1.8 3 35 4 171\nO 7 3.0 3 84 1 -118\nO 2 1.8 3 28 5 112\nO 4 2.4 3 38 9 -94\nO 1 1.8 4 28 10 -164\nO 3 2.4 4 38 9 -86", + "mbid": "mb-log-kvrh-08282", + "atom_sequences": "V V Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "V V Bi Bi O O O O O O O O 5.18 5.2 6.93 112 111 90", + "crystal_text_llm": "5.2 5.2 6.9\n112 111 89\nV\n0.88 0.13 0.25\nV\n0.12 0.87 0.75\nBi\n0.38 0.63 0.25\nBi\n0.62 0.37 0.75\nO\n0.34 0.70 0.90\nO\n0.06 0.20 0.90\nO\n0.66 0.30 0.10\nO\n0.94 0.80 0.10\nO\n0.30 0.94 0.59\nO\n0.79 0.65 0.59\nO\n0.70 0.06 0.41\nO\n0.21 0.35 0.41", + "slices": "V V Bi Bi O O O O O O O O 0 10 o o o 0 6 o o o 0 7 o - o 0 11 + o o 1 9 - o o 1 5 o + o 1 4 o o o 1 8 o o o 2 5 o o - 2 11 o o o 2 4 o o - 2 7 - o o 2 8 o o o 2 6 o o o 2 10 o + o 2 9 o o o 3 11 o o o 3 8 o - o 3 4 o o o 3 10 o o o 3 5 + o o 3 6 o o + 3 9 o o o 3 7 o o + " + }, + { + "local_env": "C2/m\nU (1a) [O][U]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].[Ti]\nO (2i) [Ti]O[Ti].[U]\nO (2i) [U]1O[Ti]2O[U](O1)O2", + "composition": "O6Ti2U", + "cif_symmetrized": "data_UTi2O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.0\n_cell_length_b 3.77\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural UTi2O6\n_chemical_formula_sum 'U2 Ti4 O12'\n_cell_volume 227.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.18 0.0 0.61 1.0\n O O2 4 0.02 0.0 0.7 1.0\n O O3 4 0.15 0.5 0.1 1.0\n O O4 4 0.22 0.5 0.6 1.0\n", + "cif_p1": "data_UTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 5.34\n_cell_length_c 6.53\n_cell_angle_alpha 70.4\n_cell_angle_beta 73.24\n_cell_angle_gamma 69.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTi2O6\n_chemical_formula_sum 'U1 Ti2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.74 0.61 1.0\n Ti Ti7 1 0.18 0.26 0.39 1.0\n O O0 1 0.28 0.84 0.6 1.0\n O O1 1 0.72 0.16 0.4 1.0\n O O2 1 0.65 0.81 0.9 1.0\n O O3 1 0.02 0.65 0.3 1.0\n O O4 1 0.98 0.35 0.7 1.0\n O O5 1 0.35 0.19 0.1 1.0\n", + "zmatrix": "U\nTi 1 8.2\nTi 1 3.6 2 15\nO 2 1.9 3 52 1 115\nO 3 1.9 4 75 2 0\nO 2 1.9 4 86 5 -132\nO 3 1.9 4 46 5 -129\nO 2 1.9 6 98 5 -37\nO 3 1.9 1 35 5 41", + "mbid": "mb-log-kvrh-08285", + "atom_sequences": "U Ti Ti O O O O O O", + "atom_sequences_plusplus": "U Ti Ti O O O O O O 3.77 5.34 6.53 70 73 69", + "crystal_text_llm": "3.8 5.3 6.5\n70 73 69\nU\n0.00 0.00 0.00\nTi\n0.82 0.74 0.61\nTi\n0.18 0.26 0.39\nO\n0.28 0.84 0.60\nO\n0.72 0.16 0.40\nO\n0.65 0.81 0.90\nO\n0.02 0.65 0.30\nO\n0.98 0.35 0.70\nO\n0.35 0.19 0.10", + "slices": "U Ti Ti O O O O O O 0 5 - - - 0 5 o - - 0 6 o - o 0 8 - o o 0 8 o o o 0 7 - o - 1 7 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 6 + o o 1 4 o + o 2 4 - o o 2 4 o o o 2 3 o - o 2 7 - o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "I4/mcm\nAg (2a) [Ag]1234[Th]567[Th]89%101[Th]1%11%122[Th]235[Th]35%137[Ag]7481[Th]1%1225[Th]2%10%11[Th]693[Ag]%13712\nTh (4h) [Th]1234[Th]5678[Th]9%10%11[Th@@]%123[Th@@]49[Ag@@]7%10[Ag@]36[Th@]41[Th@]12[Ag@]5([Ag@@]8%11%12)[Th@]341", + "composition": "Ag2Th4", + "cif_symmetrized": "data_Th2Ag\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.59\n_cell_length_b 7.59\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Th2Ag\n_chemical_formula_sum 'Th8 Ag4'\n_cell_volume 339.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 8 0.15 0.35 0.5 1.0\n Ag Ag1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Th2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 6.12\n_cell_length_c 6.12\n_cell_angle_alpha 76.62\n_cell_angle_beta 61.24\n_cell_angle_gamma 61.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ag\n_chemical_formula_sum 'Th4 Ag2'\n_cell_volume 169.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.35 0.5 0.81 1.0\n Th Th1 1 0.65 0.5 0.19 1.0\n Th Th2 1 0.85 0.81 0.5 1.0\n Th Th3 1 0.15 0.19 0.5 1.0\n Ag Ag4 1 0.75 0.0 0.0 1.0\n Ag Ag5 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Th\nTh 1 3.3\nTh 1 3.8 2 64\nTh 2 3.8 1 64 3 -180\nAg 4 3.2 2 54 1 -142\nAg 5 2.9 4 63 2 -136", + "mbid": "mb-log-kvrh-08293", + "atom_sequences": "Th Th Th Th Ag Ag", + "atom_sequences_plusplus": "Th Th Th Th Ag Ag 5.89 6.12 6.12 76 61 61", + "crystal_text_llm": "5.9 6.1 6.1\n76 61 61\nTh\n0.35 0.50 0.81\nTh\n0.65 0.50 0.19\nTh\n0.85 0.81 0.50\nTh\n0.15 0.19 0.50\nAg\n0.75 0.00 0.00\nAg\n0.25 0.00 0.00", + "slices": "Th Th Th Th Ag Ag 0 3 o o o 0 3 + o o 0 5 o o + 0 5 o + + 0 2 - o o 0 2 o o o 0 4 - + + 0 4 o o + 0 1 - o + 0 1 o o o 0 1 o o + 1 4 o o o 1 4 o + o 1 3 o o o 1 3 + o o 1 5 o + o 1 5 + o o 1 2 - o o 1 2 o o o 2 3 + o o 2 3 o + o 2 3 + + o 2 5 o + + 2 5 + + o 2 4 o + o 2 4 o + + 3 5 o o o 3 5 o o + 3 4 - o + 3 4 o o o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mmm\nMg (1b) [Mg]1[Pm@]23[Pm@@]41[Pm]156[Pm]3([Pm]3[Pm]782[Pm]4([Mg]7)([Mg]8)[Pm]63)([Mg]1)[Mg]5\nPm (2e) [Mg]1[Pm]2[Pm@]34[Pm]1[Pm]154[Pm@@]46[Pm]723[Pm@]2([Pm@]17[Pm@@]5([Mg]2)[Mg]6)[Mg]4", + "composition": "MgPm2", + "cif_symmetrized": "data_Pm2Mg\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 12.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pm2Mg\n_chemical_formula_sum 'Pm4 Mg2'\n_cell_volume 185.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 4 0.0 0.0 0.16 1.0\n Mg Mg1 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Pm2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.93\n_cell_angle_alpha 105.98\n_cell_angle_beta 105.98\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm2Mg\n_chemical_formula_sum 'Pm2 Mg1'\n_cell_volume 92.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.09 0.93 0.02 1.0\n Pm Pm1 1 0.41 0.24 0.65 1.0\n Mg Mg2 1 0.75 0.58 0.33 1.0\n", + "zmatrix": "Pm\nPm 1 5.5\nMg 2 3.4 1 35", + "mbid": "mb-log-kvrh-08294", + "atom_sequences": "Pm Pm Mg", + "atom_sequences_plusplus": "Pm Pm Mg 3.82 3.82 6.93 105 105 90", + "crystal_text_llm": "3.8 3.8 6.9\n105 105 90\nPm\n0.09 0.93 0.02\nPm\n0.41 0.24 0.65\nMg\n0.75 0.58 0.33", + "slices": "Pm Pm Mg 0 1 - o - 0 1 - + - 0 1 o o - 0 1 o + - 0 1 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nBr (2c) [Mn]Br.[Rb][Rb].[Rb][Rb].[Mn]\nRb (2e) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Mn]Br.[Rb]", + "composition": "Br4MnRb2", + "cif_symmetrized": "data_Rb2MnBr4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 17.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2MnBr4\n_chemical_formula_sum 'Rb4 Mn2 Br8'\n_cell_volume 501.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.36 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.0 0.16 1.0\n Br Br3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 9.38\n_cell_angle_alpha 106.75\n_cell_angle_beta 106.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnBr4\n_chemical_formula_sum 'Rb2 Mn1 Br4'\n_cell_volume 250.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb5 1 0.36 0.36 0.72 1.0\n Rb Rb6 1 0.64 0.64 0.28 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.16 0.16 0.31 1.0\n Br Br2 1 0.0 0.5 0.0 1.0\n Br Br3 1 0.84 0.84 0.69 1.0\n Br Br4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 5.4\nMn 2 4.5 1 77\nBr 3 2.7 1 0 2 0\nBr 3 2.7 2 53 4 118\nBr 2 3.5 1 45 4 180\nBr 3 2.7 2 53 4 -118", + "mbid": "mb-log-kvrh-08298", + "atom_sequences": "Rb Rb Mn Br Br Br Br", + "atom_sequences_plusplus": "Rb Rb Mn Br Br Br Br 5.41 5.41 9.38 106 106 90", + "crystal_text_llm": "5.4 5.4 9.4\n106 106 89\nRb\n0.36 0.36 0.72\nRb\n0.64 0.64 0.28\nMn\n0.00 0.00 0.00\nBr\n0.16 0.16 0.31\nBr\n0.00 0.50 0.00\nBr\n0.84 0.84 0.69\nBr\n0.50 0.00 0.00", + "slices": "Rb Rb Mn Br Br Br Br 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 o o + 0 4 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 5 o o o 2 5 - - - 2 4 o o o 2 4 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "C2/m\nCd (1a) [O][Cd]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cd]\nO (2i) [V]O[Cd].[Cd]", + "composition": "CdO6V2", + "cif_symmetrized": "data_V2CdO6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.57\n_cell_length_b 3.61\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2CdO6\n_chemical_formula_sum 'V4 Cd2 O12'\n_cell_volume 226.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.19 0.0 0.64 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n O O2 4 0.03 0.0 0.7 1.0\n O O3 4 0.17 0.5 0.13 1.0\n O O4 4 0.2 0.5 0.56 1.0\n", + "cif_p1": "data_V2CdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 5.11\n_cell_length_c 7.08\n_cell_angle_alpha 110.95\n_cell_angle_beta 90.01\n_cell_angle_gamma 110.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CdO6\n_chemical_formula_sum 'V2 Cd1 O6'\n_cell_volume 113.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.19 0.37 0.64 1.0\n V V2 1 0.81 0.63 0.36 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.03 0.06 0.7 1.0\n O O4 1 0.97 0.94 0.3 1.0\n O O5 1 0.33 0.67 0.87 1.0\n O O6 1 0.67 0.33 0.13 1.0\n O O7 1 0.3 0.61 0.44 1.0\n O O8 1 0.7 0.39 0.56 1.0\n", + "zmatrix": "V\nV 1 3.2\nCd 2 3.6 1 75\nO 1 1.7 2 136 3 72\nO 2 1.7 3 113 1 -134\nO 1 1.7 4 104 2 -126\nO 2 1.7 3 33 5 -80\nO 2 1.9 1 39 7 89\nO 1 1.9 2 39 8 180", + "mbid": "mb-log-kvrh-08303", + "atom_sequences": "V V Cd O O O O O O", + "atom_sequences_plusplus": "V V Cd O O O O O O 3.61 5.11 7.08 110 90 110", + "crystal_text_llm": "3.6 5.1 7.1\n110 90 110\nV\n0.19 0.37 0.64\nV\n0.81 0.63 0.36\nCd\n0.00 0.00 0.00\nO\n0.03 0.06 0.70\nO\n0.97 0.94 0.30\nO\n0.33 0.67 0.87\nO\n0.67 0.33 0.13\nO\n0.30 0.61 0.44\nO\n0.70 0.39 0.56", + "slices": "V V Cd O O O O O O 0 3 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 7 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 4 o o o 1 8 o o o 2 5 - - - 2 5 o - - 2 4 - - o 2 6 - o o 2 6 o o o 2 3 o o - " + }, + { + "local_env": "Cmcm\nSn (2c) [S][Sn].[S].[S].[S].[S].[Sn].[Sn]\nS (2c) [S][Sn].[Sn].[Sn].[Sn].[Sn]", + "composition": "S2Sn2", + "cif_symmetrized": "data_SnS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.11\n_cell_length_b 11.72\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SnS\n_chemical_formula_sum 'Sn4 S4'\n_cell_volume 197.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.0 0.13 0.75 1.0\n S S1 4 0.0 0.35 0.75 1.0\n", + "cif_p1": "data_SnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnS\n_chemical_formula_sum 'Sn2 S2'\n_cell_volume 98.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.87 0.25 0.75 1.0\n Sn Sn1 1 0.13 0.75 0.25 1.0\n S S2 1 0.65 0.25 0.3 1.0\n S S3 1 0.35 0.75 0.7 1.0\n", + "zmatrix": "Sn\nSn 1 4.1\nS 1 2.6 2 45\nS 2 2.6 1 45 3 180", + "mbid": "mb-log-kvrh-08310", + "atom_sequences": "Sn Sn S S", + "atom_sequences_plusplus": "Sn Sn S S 4.11 4.11 6.21 90 109 90", + "crystal_text_llm": "4.1 4.1 6.2\n90 109 90\nSn\n0.87 0.25 0.75\nSn\n0.13 0.75 0.25\nS\n0.65 0.25 0.30\nS\n0.35 0.75 0.70", + "slices": "Sn Sn S S 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "R3\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nO (3b) [Ni]O[Bi].[Ni][Bi]\nO (3b) [Ni]O[Ni][Bi].[Bi]", + "composition": "Bi2Ni2O6", + "cif_symmetrized": "data_NiBiO3\n_symmetry_space_group_name_H-M R3\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 14.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 146\n_chemical_formula_structural NiBiO3\n_chemical_formula_sum 'Ni6 Bi6 O18'\n_cell_volume 384.74\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'x+2/3, y+1/3, z+1/3'\n 5 '-y+2/3, x-y+1/3, z+1/3'\n 6 '-x+y+2/3, -x+1/3, z+1/3'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.49 1.0\n Ni Ni1 3 0.0 0.0 0.99 1.0\n Bi Bi2 3 0.0 0.0 0.21 1.0\n Bi Bi3 3 0.0 0.0 0.7 1.0\n O O4 9 0.02 0.65 0.76 1.0\n O O5 9 0.02 0.41 0.26 1.0\n", + "cif_p1": "data_NiBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 56.5\n_cell_angle_beta 56.5\n_cell_angle_gamma 56.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBiO3\n_chemical_formula_sum 'Ni2 Bi2 O6'\n_cell_volume 128.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.01 0.01 0.01 1.0\n Ni Ni1 1 0.51 0.51 0.51 1.0\n Bi Bi2 1 0.3 0.3 0.3 1.0\n Bi Bi3 1 0.79 0.79 0.79 1.0\n O O4 1 0.23 0.89 0.61 1.0\n O O5 1 0.89 0.61 0.23 1.0\n O O6 1 0.61 0.23 0.89 1.0\n O O7 1 0.15 0.35 0.72 1.0\n O O8 1 0.72 0.15 0.35 1.0\n O O9 1 0.35 0.72 0.15 1.0\n", + "zmatrix": "Ni\nNi 1 7.4\nBi 2 3.0 1 0\nBi 2 4.1 3 180 1 157\nO 2 2.1 4 61 3 -116\nO 2 2.1 5 99 4 -50\nO 2 2.1 6 99 5 -101\nO 2 2.2 3 47 7 -56\nO 2 2.2 3 47 8 120\nO 2 2.2 3 47 8 -120", + "mbid": "mb-log-kvrh-08318", + "atom_sequences": "Ni Ni Bi Bi O O O O O O", + "atom_sequences_plusplus": "Ni Ni Bi Bi O O O O O O 5.82 5.82 5.82 56 56 56", + "crystal_text_llm": "5.8 5.8 5.8\n56 56 56\nNi\n0.01 0.01 0.01\nNi\n0.51 0.51 0.51\nBi\n0.30 0.30 0.30\nBi\n0.79 0.79 0.79\nO\n0.23 0.89 0.61\nO\n0.89 0.61 0.23\nO\n0.61 0.23 0.89\nO\n0.15 0.35 0.72\nO\n0.72 0.15 0.35\nO\n0.35 0.72 0.15", + "slices": "Ni Ni Bi Bi O O O O O O 0 5 - - o 0 6 - o - 0 8 - o o 0 4 o - - 0 9 o - o 0 7 o o - 1 7 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 6 o o o 1 5 o o o 2 4 o - o 2 5 - o o 2 7 o o o 2 6 o o - 2 8 o o o 2 9 o o o 3 9 o o + 3 6 o + o 3 7 + o o 3 5 o o + 3 8 o + o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Sc]1[Sc]2[Sc]3C42[Sc]1[Sc]4[Sc]3\nIn (2d) [In]1[Sc@]23[In][Sc@]41[Sc]156[Sc]784[In][Sc@]2([Sc]3([In]1)([In]5)[In]68)[In]7\nSc (4f) [C][Sc]([C])[C]", + "composition": "C2In2Sc4", + "cif_symmetrized": "data_Sc2InC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 15.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc2InC\n_chemical_formula_sum 'Sc4 In2 C2'\n_cell_volume 149.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.08 1.0\n In In1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc2InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 15.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2InC\n_chemical_formula_sum 'Sc4 In2 C2'\n_cell_volume 149.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.33 0.67 0.08 1.0\n Sc Sc3 1 0.33 0.67 0.42 1.0\n Sc Sc4 1 0.67 0.33 0.58 1.0\n Sc Sc5 1 0.67 0.33 0.92 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.2\nSc 2 3.1 1 142\nSc 3 5.2 2 142 1 180\nIn 3 3.3 4 36 2 0\nIn 1 3.3 2 36 3 0\nC 1 2.3 6 100 2 -132\nC 3 2.3 2 47 6 -90", + "mbid": "mb-log-kvrh-08336", + "atom_sequences": "Sc Sc Sc Sc In In C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc In In C C 3.35 3.35 15.39 90 90 120", + "crystal_text_llm": "3.4 3.4 15.4\n90 90 120\nSc\n0.33 0.67 0.08\nSc\n0.33 0.67 0.42\nSc\n0.67 0.33 0.58\nSc\n0.67 0.33 0.92\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Sc In In C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pmma\nCu (2a) [Ge]12[Cu]3456[Fe]781[Ge]4[Fe]145[Ge]3[Fe]359[Cu]%10671[Fe]162[Ge]8[Cu]5%106([Ge]31)[Ge]49\nFe (2d) [Ge]1[Fe]234[Fe@]51[Ge]3[Fe]1364[Ge]2[Fe@@]24[Ge]3[Fe]62([Ge]51)[Ge]4\nGe (2e) [Ge]1[Fe]2[Fe]345[Fe@@]62[Ge@]25[Fe]57([Fe]1[Fe@]25[Ge]6)[Cu]3[Cu]47\nFe (2f) [Cu]1[Cu@@]23[Ge@@]45[Fe@]67[Ge@]81[Cu]1[Ge@@]92[Fe]2%1048[Ge@@]43[Fe@]56[Ge@@]7%10[Cu]1924\nGe (2f) [Fe]12[Fe]3[Fe]4[Ge@]53[Fe]367[Cu]1[Cu]6[Fe@]45[Cu]7[Cu]23", + "composition": "Cu2Fe4Ge4", + "cif_symmetrized": "data_Fe2CuGe2\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.95\n_cell_length_b 3.97\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural Fe2CuGe2\n_chemical_formula_sum 'Fe4 Cu2 Ge4'\n_cell_volume 133.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.5 0.5 1.0\n Fe Fe1 2 0.25 0.5 0.84 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n Ge Ge3 2 0.25 0.0 0.62 1.0\n Ge Ge4 2 0.25 0.5 0.19 1.0\n", + "cif_p1": "data_Fe2CuGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 4.95\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuGe2\n_chemical_formula_sum 'Fe4 Cu2 Ge4'\n_cell_volume 133.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5 0.25 0.16 1.0\n Fe Fe1 1 0.5 0.75 0.84 1.0\n Fe Fe2 1 0.5 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n Cu Cu5 1 0.0 0.5 0.0 1.0\n Ge Ge6 1 0.0 0.25 0.38 1.0\n Ge Ge7 1 0.0 0.75 0.62 1.0\n Ge Ge8 1 0.5 0.75 0.19 1.0\n Ge Ge9 1 0.5 0.25 0.81 1.0\n", + "zmatrix": "Fe\nFe 1 5.2\nFe 2 2.6 1 0\nFe 3 2.5 1 62 2 -147\nCu 1 2.6 4 98 3 -129\nCu 5 2.5 1 61 3 75\nGe 1 2.5 3 58 4 71\nGe 2 2.5 3 58 7 -38\nGe 3 2.4 1 59 6 -51\nGe 3 2.4 4 59 2 0", + "mbid": "mb-log-kvrh-08337", + "atom_sequences": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge 3.97 4.95 6.78 90 90 90", + "crystal_text_llm": "4.0 5.0 6.8\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.50 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.50 0.00\nGe\n0.00 0.25 0.38\nGe\n0.00 0.75 0.62\nGe\n0.50 0.75 0.19\nGe\n0.50 0.25 0.81", + "slices": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 0 3 o o o 0 8 o - o 0 8 o o o 0 9 o o - 0 2 o o o 1 5 o o + 1 5 + o + 1 7 o o o 1 7 + o o 1 4 o + + 1 4 + + + 1 9 o o o 1 9 o + o 1 2 o o o 1 3 o + o 1 8 o o + 2 6 o o o 2 6 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 3 o o o 2 3 o + o 2 8 o o o 3 7 o - o 3 7 + - o 3 6 o o o 3 6 + o o 3 8 o - o 3 9 o o o 4 8 - - o 4 8 o - o 4 9 - o - 4 9 o o - 4 7 o - - 4 5 o - o 4 5 o o o 4 6 o o o 5 9 - o - 5 9 o o - 5 8 - o o 5 8 o o o 5 6 o o o 5 7 o o - " + }, + { + "local_env": "Cmmm\nO (1b) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nSr (1d) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu][Cu]1[Sr][Sr]1\nCu (2i) [O][Cu]([O])([O])[O]", + "composition": "Cu2O3Sr", + "cif_symmetrized": "data_SrCu2O3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.97\n_cell_length_b 11.58\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 163.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.33 0.0 1.0\n O O2 4 0.0 0.17 0.0 1.0\n O O3 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.97\n_cell_length_c 6.12\n_cell_angle_alpha 108.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr1 Cu2 O3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.5 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.33 0.67 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n O O0 1 0.0 0.83 0.66 1.0\n O O1 1 0.0 0.17 0.34 1.0\n O O2 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Sr\nCu 1 4.3\nCu 2 2.8 1 50\nO 3 1.9 2 45 1 -147\nO 2 1.9 3 45 1 -33\nO 3 1.9 1 54 5 -124", + "mbid": "mb-log-kvrh-08347", + "atom_sequences": "Sr Cu Cu O O O", + "atom_sequences_plusplus": "Sr Cu Cu O O O 3.56 3.97 6.12 108 90 90", + "crystal_text_llm": "3.6 4.0 6.1\n108 90 90\nSr\n0.50 0.00 0.00\nCu\n0.00 0.33 0.67\nCu\n0.00 0.67 0.33\nO\n0.00 0.83 0.66\nO\n0.00 0.17 0.34\nO\n0.00 0.50 0.00", + "slices": "Sr Cu Cu O O O 0 3 o - - 0 3 + - - 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 4 o o o 0 4 + o o 1 4 o o o 1 3 o - o 1 3 o o o 1 5 o o + 2 5 o o o 2 4 o o o 2 4 o + o 2 3 o o o " + }, + { + "local_env": "P-3m1\nN (1a) [N]1[U]234[N][U@]56[U]784[N@@]42[U]21([U]34([N]7)[N][U@@]62[N]8)[N]5\nU (2d) [N][U]([N])([N])([N])([N])[N].[N]\nN (2d) [U]1[N][U]23[N]1([U][N]3)[U][N]2", + "composition": "N3U2", + "cif_symmetrized": "data_U2N3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural U2N3\n_chemical_formula_sum 'U2 N3'\n_cell_volume 68.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.24 1.0\n N N1 2 0.33 0.67 0.64 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2N3\n_chemical_formula_sum 'U2 N3'\n_cell_volume 68.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.33 0.67 0.24 1.0\n U U4 1 0.67 0.33 0.76 1.0\n N N0 1 0.0 0.0 0.0 1.0\n N N1 1 0.33 0.67 0.64 1.0\n N N2 1 0.67 0.33 0.36 1.0\n", + "zmatrix": "U\nU 1 3.7\nN 1 2.5 2 102\nN 2 2.2 1 37 3 -132\nN 1 2.2 2 37 4 180", + "mbid": "mb-log-kvrh-08364", + "atom_sequences": "U U N N N", + "atom_sequences_plusplus": "U U N N N 3.69 3.69 5.77 90 90 120", + "crystal_text_llm": "3.7 3.7 5.8\n90 90 119\nU\n0.33 0.67 0.24\nU\n0.67 0.33 0.76\nN\n0.00 0.00 0.00\nN\n0.33 0.67 0.64\nN\n0.67 0.33 0.36", + "slices": "U U N N N 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 3 o o o 1 2 o o + 1 2 + o + 1 2 + + + 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4_1/amd\nY (2a) [Se][Y]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Y].[Y][Y].[Li].[Li]", + "composition": "Li2Se4Y2", + "cif_symmetrized": "data_LiYSe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 11.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiYSe2\n_chemical_formula_sum 'Li4 Y4 Se8'\n_cell_volume 376.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Y Y1 4 0.0 0.0 0.0 1.0\n Se Se2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiYSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.06\n_cell_length_b 10.71\n_cell_length_c 7.06\n_cell_angle_alpha 29.13\n_cell_angle_beta 55.18\n_cell_angle_gamma 41.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYSe2\n_chemical_formula_sum 'Li2 Y2 Se4'\n_cell_volume 188.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.5 1.0 1.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 0.0 0.51 1.0\n Se Se3 1 0.5 0.5 0.49 1.0\n Se Se4 1 1.0 0.5 0.51 1.0\n Se Se5 1 0.75 1.0 0.49 1.0\n", + "zmatrix": "Li\nLi 1 13.5\nY 1 7.0 2 29\nY 1 4.0 3 30 2 91\nSe 1 2.8 4 135 3 -54\nSe 3 2.8 4 45 1 -54\nSe 3 2.9 6 90 4 91\nSe 2 2.9 7 26 3 -180", + "mbid": "mb-log-kvrh-08375", + "atom_sequences": "Li Li Y Y Se Se Se Se", + "atom_sequences_plusplus": "Li Li Y Y Se Se Se Se 8.06 10.71 7.06 29 55 41", + "crystal_text_llm": "8.1 10.7 7.1\n29 55 41\nLi\n0.25 0.50 0.00\nLi\n0.50 1.00 1.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nSe\n0.25 0.00 0.51\nSe\n0.50 0.50 0.49\nSe\n1.00 0.50 0.51\nSe\n0.75 1.00 0.49", + "slices": "Li Li Y Y Se Se Se Se 0 4 o o o 0 4 o + - 0 7 - o - 0 7 o - o 0 6 - o o 0 5 o o - 1 5 o o + 1 5 o + o 1 6 - + o 1 6 o o + 1 4 o + + 1 7 o o o 2 6 o - + 2 6 o o o 2 7 o - + 2 5 o o o 2 5 + - + 2 4 + o o 3 7 o - o 3 7 o o - 3 5 o o o 3 4 o + - 3 4 + o o 3 6 o o - " + }, + { + "local_env": "I4/mcm\nRh (2a) [Sn][Rh]12[Sn][Rh]34([Sn]1)([Sn]2)[Sn][Rh]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Rh]2345[Sn][Rh]6781[Sn][Rh]19%108[Sn]6[Sn]4[Rh]5([Sn@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", + "composition": "Rh2Sn4", + "cif_symmetrized": "data_Sn2Rh\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.5\n_cell_length_b 6.5\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Sn2Rh\n_chemical_formula_sum 'Sn8 Rh4'\n_cell_volume 244.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.16 0.34 0.5 1.0\n Rh Rh1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sn2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 106.51\n_cell_angle_beta 106.51\n_cell_angle_gamma 115.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Rh\n_chemical_formula_sum 'Sn4 Rh2'\n_cell_volume 122.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.82 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.18 1.0\n Rh Rh0 1 0.25 0.25 0.0 1.0\n Rh Rh1 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRh 3 2.8 2 54 4 -61\nRh 4 2.8 3 53 5 -80", + "mbid": "mb-log-kvrh-08380", + "atom_sequences": "Sn Sn Sn Sn Rh Rh", + "atom_sequences_plusplus": "Sn Sn Sn Sn Rh Rh 5.43 5.43 5.43 106 106 115", + "crystal_text_llm": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.82\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.18\nRh\n0.25 0.25 0.00\nRh\n0.75 0.75 0.00", + "slices": "Sn Sn Sn Sn Rh Rh 0 3 o - o 0 3 o - + 0 3 + o + 0 5 o o + 0 5 o - + 0 1 o o o 0 1 + o + 0 2 o o + 0 2 o - o 0 4 o o + 0 4 + o + 1 5 - - o 1 5 o o + 1 3 o o + 1 3 o - o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 3 o o o 2 3 + o + 2 5 o o o 2 5 o o + 3 5 - o o 3 5 o o o 3 4 o + o 3 4 o o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nZr (2c) [Al]12[Al@]34[Zr]562[Al@@]21[Zr]1784[Al]49%10[Zr@@]35[Zr@@]39[Al@@]57[Al@@]78[Al@@]81[Zr@]%10([Zr@@]624)[Zr]3578\nAl (2c) [Al]12[Zr]345[Al]6789[Zr]%10%111[Zr]14[Zr]436[Al]357[Zr@@]52[Al]29%11[Zr]8%101[Al]4[Zr@]352", + "composition": "Al2Zr2", + "cif_symmetrized": "data_ZrAl\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.36\n_cell_length_b 10.95\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrAl\n_chemical_formula_sum 'Zr4 Al4'\n_cell_volume 158.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.16 0.25 1.0\n Al Al1 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_ZrAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAl\n_chemical_formula_sum 'Zr2 Al2'\n_cell_volume 79.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.84 0.25 0.68 1.0\n Zr Zr3 1 0.16 0.75 0.32 1.0\n Al Al0 1 0.57 0.25 0.14 1.0\n Al Al1 1 0.43 0.75 0.86 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nAl 2 2.9 1 55\nAl 1 2.9 2 55 3 180", + "mbid": "mb-log-kvrh-08381", + "atom_sequences": "Zr Zr Al Al", + "atom_sequences_plusplus": "Zr Zr Al Al 3.36 4.31 5.73 90 107 90", + "crystal_text_llm": "3.4 4.3 5.7\n90 107 90\nZr\n0.84 0.25 0.68\nZr\n0.16 0.75 0.32\nAl\n0.57 0.25 0.14\nAl\n0.43 0.75 0.86", + "slices": "Zr Zr Al Al 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o + 0 0 + o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o - 1 3 o o - 1 3 o o o 1 1 + o o 2 3 o - - 2 3 o o - 2 2 + o o 3 3 + o o " + }, + { + "local_env": "I4/mmm\nTl (1a) S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@@]3(S2)S1.S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@]3(S2)S1.[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu]1[S@]23[Cu][S@]45[Cu]6783[S@@]1([Cu][S@]8([Cu]26)[Cu]5)[Cu]47\nS (2e) [Cu]12[Cu@]34[Cu]5[Cu@@]61S1784[Cu@@]42[Cu@@]31[Cu@@]58[Cu@@]674\nS (2e) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (4g) [Cu]1[S@]2[Cu]3[Cu]4562[S@]21[Cu][S@]35[Cu][S@]6[Cu]42", + "composition": "Cu6S4Tl", + "cif_symmetrized": "data_Tl(Cu3S2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 24.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(Cu3S2)2\n_chemical_formula_sum 'Tl2 Cu12 S8'\n_cell_volume 371.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Cu Cu1 8 0.0 0.5 0.13 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n S S3 4 0.0 0.0 0.19 1.0\n S S4 4 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_Tl(Cu3S2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 12.37\n_cell_angle_alpha 99.13\n_cell_angle_beta 99.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(Cu3S2)2\n_chemical_formula_sum 'Tl1 Cu6 S4'\n_cell_volume 185.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.37 0.87 0.74 1.0\n Cu Cu3 1 0.63 0.13 0.26 1.0\n Cu Cu4 1 0.13 0.63 0.26 1.0\n Cu Cu5 1 0.87 0.37 0.74 1.0\n Cu Cu6 1 0.75 0.25 0.5 1.0\n S S7 1 0.42 0.42 0.84 1.0\n S S8 1 0.19 0.19 0.39 1.0\n S S9 1 0.81 0.81 0.61 1.0\n S S10 1 0.58 0.58 0.16 1.0\n", + "zmatrix": "Tl\nCu 1 6.3\nCu 2 2.9 1 162\nCu 1 3.7 2 36 3 -64\nCu 4 2.8 2 46 1 24\nCu 3 2.8 2 90 4 0\nCu 2 2.8 4 46 6 0\nS 3 2.3 6 53 2 130\nS 2 2.4 7 54 5 46\nS 7 2.4 2 54 6 -46\nS 4 2.3 5 53 1 74", + "mbid": "mb-log-kvrh-08390", + "atom_sequences": "Tl Cu Cu Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Tl Cu Cu Cu Cu Cu Cu S S S S 3.93 3.93 12.37 99 99 90", + "crystal_text_llm": "3.9 3.9 12.4\n99 99 89\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.37 0.87 0.74\nCu\n0.63 0.13 0.26\nCu\n0.13 0.63 0.26\nCu\n0.87 0.37 0.74\nCu\n0.75 0.25 0.50\nS\n0.42 0.42 0.84\nS\n0.19 0.19 0.39\nS\n0.81 0.81 0.61\nS\n0.58 0.58 0.16", + "slices": "Tl Cu Cu Cu Cu Cu Cu S S S S 0 7 - - - 0 7 - o - 0 7 o - - 0 7 o o - 0 5 - - - 0 5 - o - 0 2 - - - 0 2 o - - 0 10 - - o 0 10 - o o 0 10 o - o 0 10 o o o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 o o o 0 4 o - o 0 4 o o o 1 8 o o o 1 8 o + o 1 4 o o o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 9 - o o 1 9 o o o 1 2 o o o 2 9 - o o 2 9 o o o 2 5 - o o 2 5 - + o 2 5 o o o 2 5 o + o 2 7 o o o 2 7 o + o 3 10 o - o 3 10 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 8 o o o 3 8 + o o 3 6 o o o 4 10 - o o 4 10 o o o 4 8 o o o 4 8 o + o 5 6 o o o 5 9 o - o 5 9 o o o 5 7 o o o 5 7 + o o 6 8 o o o 6 8 + o o 6 9 o - o 6 9 o o o " + }, + { + "local_env": "Pm-3m\nHo (1a) [Pd]12[Ho@]34[Pd]5[Ho@@]61[Pd@@]17[Ho@]85[Pd@@]53[Ho]39%101[Pd@@]14[Ho@@]42[Pd@@]63[Ho@@]27[Pd@@]94[Ho@@]51[Pd@]8%102\nPd (1b) [Ho]12345[Ho]6789[Pd]%102[Ho]2%11%125[Pd]51[Ho]1%13%144[Pd]36[Ho]3468[Pd]87[Ho]7%159%10[Pd]9%11%133[Ho]3251[Pd]%144[Ho]68%159[Pd]%1273", + "composition": "HoPd", + "cif_symmetrized": "data_HoPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HoPd\n_chemical_formula_sum 'Ho1 Pd1'\n_cell_volume 42.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HoPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPd\n_chemical_formula_sum 'Ho1 Pd1'\n_cell_volume 42.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nPd 1 3.0", + "mbid": "mb-log-kvrh-08396", + "atom_sequences": "Ho Pd", + "atom_sequences_plusplus": "Ho Pd 3.5 3.5 3.5 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nHo\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Ho Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Fddd\nO (4c) [Si]O[Si]\nO (4f) [Si]O[Si]\nSi (4g) [O][Si]([O])([O])[O]", + "composition": "O8Si4", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 4.76\n_cell_length_b 9.52\n_cell_length_c 14.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si16 O32'\n_cell_volume 672.56\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 16 0.0 0.0 0.19 1.0\n O O1 16 0.0 0.19 0.5 1.0\n O O2 16 0.12 0.12 0.12 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.32\n_cell_length_c 7.79\n_cell_angle_alpha 82.15\n_cell_angle_beta 72.22\n_cell_angle_gamma 63.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 168.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.06 0.25 0.88 1.0\n Si Si1 1 0.31 0.75 0.38 1.0\n Si Si2 1 0.94 0.75 0.12 1.0\n Si Si3 1 0.69 0.25 0.62 1.0\n O O4 1 0.0 0.0 0.5 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.5 0.5 0.5 1.0\n O O8 1 0.44 0.12 0.75 1.0\n O O9 1 0.81 0.38 0.75 1.0\n O O10 1 0.19 0.62 0.25 1.0\n O O11 1 0.56 0.88 0.25 1.0\n", + "zmatrix": "Si\nSi 1 4.6\nSi 2 3.0 1 135\nSi 1 3.0 2 45 3 0\nO 1 3.5 4 85 2 67\nO 2 4.3 5 58 3 75\nO 6 2.7 5 61 2 161\nO 4 1.6 2 0 1 -35\nO 4 1.6 1 22 8 -138\nO 4 1.6 8 109 9 -120\nO 2 1.6 6 7 8 -29\nO 2 1.6 3 22 8 138", + "mbid": "mb-log-kvrh-08404", + "atom_sequences": "Si Si Si Si O O O O O O O O", + "atom_sequences_plusplus": "Si Si Si Si O O O O O O O O 4.76 5.32 7.79 82 72 63", + "crystal_text_llm": "4.8 5.3 7.8\n82 72 63\nSi\n0.06 0.25 0.88\nSi\n0.31 0.75 0.38\nSi\n0.94 0.75 0.12\nSi\n0.69 0.25 0.62\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.44 0.12 0.75\nO\n0.81 0.38 0.75\nO\n0.19 0.62 0.25\nO\n0.56 0.88 0.25", + "slices": "Si Si Si Si O O O O O O O O 0 6 o o + 0 9 - o o 0 8 o o o 0 5 o o + 1 10 o o o 1 4 o + o 1 7 o o o 1 11 o o o 2 5 + o o 2 11 o o o 2 10 + o o 2 6 + + o 3 8 o o o 3 7 o o o 3 4 + o o 3 9 o o o " + }, + { + "local_env": "Pmmm\nPd (1a) [O][Pd]([O])([O])[O]\nCu (1h) [O][Cu]([O])([O])[O]\nO (2r) [Cu]O[Cu].[Pd][Pd]", + "composition": "CuO2Pd", + "cif_symmetrized": "data_CuPdO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 2.97\n_cell_length_b 3.07\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural CuPdO2\n_chemical_formula_sum 'Cu1 Pd1 O2'\n_cell_volume 48.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.26 1.0\n", + "cif_p1": "data_CuPdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.07\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdO2\n_chemical_formula_sum 'Cu1 Pd1 O2'\n_cell_volume 48.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.74 1.0\n O O3 1 0.0 0.5 0.26 1.0\n", + "zmatrix": "Cu\nPd 1 3.4\nO 1 2.0 2 100\nO 1 2.0 2 33 3 -56", + "mbid": "mb-log-kvrh-08409", + "atom_sequences": "Cu Pd O O", + "atom_sequences_plusplus": "Cu Pd O O 2.97 3.07 5.31 90 90 90", + "crystal_text_llm": "3.0 3.1 5.3\n90 90 90\nCu\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.00 0.50 0.74\nO\n0.00 0.50 0.26", + "slices": "Cu Pd O O 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 1 2 o - - 1 2 o o - 1 3 o - o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nNi (2a) [Th]12P3[Th]4[P@@]51[Ni]1634[P@]32[Th]5P6[Th]13\nP (2b) [Th]P12([Th])[Ni][Th@]34[Ni]2[Th@@]3([Ni]1)[Ni]4\nTh (2c) [Ni]12P3[Ni]4P5[Ni]678P2[Ni]296P6[Ni]%10P1[Ni@@]13[P@]34[Th]4%1172[P@]%101[Ni]3P1[Ni]964[Ni]58%111\nP (2c) [Ni]P123[Th]4[Ni@]56[Th]3[Ni@]36[Th]2[Ni@@]23[Th]1[Ni@@]452\nNi (2c) [P][Ni]([P])([P])([P])[P]", + "composition": "Ni4P4Th2", + "cif_symmetrized": "data_Th(NiP)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Th(NiP)2\n_chemical_formula_sum 'Th2 Ni4 P4'\n_cell_volume 152.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Ni Ni2 2 0.0 0.5 0.39 1.0\n P P3 2 0.0 0.0 0.5 1.0\n P P4 2 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Th(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(NiP)2\n_chemical_formula_sum 'Th2 Ni4 P4'\n_cell_volume 152.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.75 1.0\n Th Th1 1 0.25 0.25 0.25 1.0\n Ni Ni2 1 0.75 0.75 0.39 1.0\n Ni Ni3 1 0.25 0.25 0.61 1.0\n Ni Ni4 1 0.25 0.75 0.0 1.0\n Ni Ni5 1 0.75 0.25 0.0 1.0\n P P6 1 0.25 0.25 0.87 1.0\n P P7 1 0.75 0.75 0.13 1.0\n P P8 1 0.75 0.25 0.5 1.0\n P P9 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nTh 1 5.4\nNi 2 3.2 1 34\nNi 1 3.2 2 34 3 180\nNi 2 3.0 3 82 4 151\nNi 5 2.9 2 61 3 85\nP 4 2.3 1 66 3 180\nP 3 2.3 6 30 5 -49\nP 3 2.3 4 39 2 -90\nP 3 2.3 4 39 9 180", + "mbid": "mb-log-kvrh-08410", + "atom_sequences": "Th Th Ni Ni Ni Ni P P P P", + "atom_sequences_plusplus": "Th Th Ni Ni Ni Ni P P P P 4.11 4.11 9.02 90 90 90", + "crystal_text_llm": "4.1 4.1 9.0\n90 90 90\nTh\n0.75 0.75 0.75\nTh\n0.25 0.25 0.25\nNi\n0.75 0.75 0.39\nNi\n0.25 0.25 0.61\nNi\n0.25 0.75 0.00\nNi\n0.75 0.25 0.00\nP\n0.25 0.25 0.87\nP\n0.75 0.75 0.13\nP\n0.75 0.25 0.50\nP\n0.25 0.75 0.50", + "slices": "Th Th Ni Ni Ni Ni P P P P 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 9 o o o 0 9 + o o 0 4 o o + 0 4 + o + 0 8 o o o 0 8 o + o 0 5 o o + 0 5 o + + 0 2 o o o 0 7 o o + 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 o - o 1 4 o o o 1 9 o - o 1 9 o o o 1 6 o o - 1 3 o o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 7 o o o 3 8 - o o 3 8 o o o 3 9 o - o 3 9 o o o 3 6 o o o 4 7 - o o 4 7 o o o 4 6 o o - 4 6 o + - 5 6 o o - 5 6 + o - 5 7 o - o 5 7 o o o " + }, + { + "local_env": "I4/mcm\nFe (2a) [Sn]1[Sn]2[Fe]345[Fe]6782[Fe]1([Sn][Sn]58)([Sn]6[Sn]4)[Sn]7[Sn]3\nSn (4h) [Sn]1[Fe]2345[Sn]6[Sn@@]73[Fe]3895[Sn]2[Sn]2[Fe]5%10%111[Sn@]43[Fe]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", + "composition": "Fe2Sn4", + "cif_symmetrized": "data_FeSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural FeSn2\n_chemical_formula_sum 'Fe4 Sn8'\n_cell_volume 232.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.25 1.0\n Sn Sn1 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_FeSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.38\n_cell_length_c 5.38\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSn2\n_chemical_formula_sum 'Fe2 Sn4'\n_cell_volume 116.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.0 0.0 1.0\n Sn Sn2 1 0.34 0.5 0.82 1.0\n Sn Sn3 1 0.66 0.5 0.18 1.0\n Sn Sn4 1 0.84 0.82 0.5 1.0\n Sn Sn5 1 0.16 0.18 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nSn 1 4.7 2 106\nSn 1 2.8 3 38 2 115\nSn 3 3.4 4 64 1 149\nSn 1 2.8 2 62 4 51", + "mbid": "mb-log-kvrh-08421", + "atom_sequences": "Fe Fe Sn Sn Sn Sn", + "atom_sequences_plusplus": "Fe Fe Sn Sn Sn Sn 5.33 5.38 5.38 75 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n75 60 60\nFe\n0.75 0.00 0.00\nFe\n0.25 0.00 0.00\nSn\n0.34 0.50 0.82\nSn\n0.66 0.50 0.18\nSn\n0.84 0.82 0.50\nSn\n0.16 0.18 0.50", + "slices": "Fe Fe Sn Sn Sn Sn 0 4 o - - 0 4 o - o 0 3 o - o 0 3 o o o 0 1 o o o 0 1 + o o 0 2 o o - 0 2 + - - 0 5 o o o 0 5 + o - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - - 1 3 - o o 1 3 o - o 1 5 o o - 1 5 o o o 2 5 o o o 2 5 o o + 2 5 + o o 2 5 o + o 2 4 - o o 2 4 - o + 2 4 o - o 2 4 o o o 2 3 - o + 2 3 o o o 2 3 o o + 3 5 o o o 3 5 o + o 3 5 + o - 3 5 + o o 3 4 o - o 3 4 - o o 3 4 o o - 3 4 o o o 4 5 + o o 4 5 o + o 4 5 + + o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCd (2b) [Cd]1[As]2[Cd]3[Cd]4562[As]1[Cd]4[As]6[Cd][As]35\nAs (2c) [Cd]1[Cd]2[As]3[Cd]1[Cd]23.[Ce]1O[Ce]O[Ce]O[Ce]O1\nCe (2c) [O][Ce]([O])([O])[O]", + "composition": "As2Cd2Ce2O2", + "cif_symmetrized": "data_CeCdAsO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeCdAsO\n_chemical_formula_sum 'Ce2 Cd2 As2 O2'\n_cell_volume 160.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.87 1.0\n Cd Cd1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.5 0.3 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeCdAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeCdAsO\n_chemical_formula_sum 'Ce2 Cd2 As2 O2'\n_cell_volume 160.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.75 0.75 0.87 1.0\n Ce Ce7 1 0.25 0.25 0.13 1.0\n Cd Cd4 1 0.75 0.25 0.5 1.0\n Cd Cd5 1 0.25 0.75 0.5 1.0\n As As2 1 0.25 0.25 0.7 1.0\n As As3 1 0.75 0.75 0.3 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 7.5\nCd 1 4.0 2 21\nCd 3 2.9 1 69 2 0\nAs 3 2.8 4 58 1 61\nAs 3 2.8 4 58 2 61\nO 2 2.4 6 72 3 -107\nO 2 2.4 7 76 6 75", + "mbid": "mb-log-kvrh-08422", + "atom_sequences": "Ce Ce Cd Cd As As O O", + "atom_sequences_plusplus": "Ce Ce Cd Cd As As O O 4.16 4.16 9.25 90 90 90", + "crystal_text_llm": "4.2 4.2 9.3\n90 90 90\nCe\n0.75 0.75 0.87\nCe\n0.25 0.25 0.13\nCd\n0.75 0.25 0.50\nCd\n0.25 0.75 0.50\nAs\n0.25 0.25 0.70\nAs\n0.75 0.75 0.30\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Ce Ce Cd Cd As As O O 0 7 o o + 0 7 + o + 0 6 o o + 0 6 o + + 0 4 + + o 0 4 + o o 0 4 o + o 0 4 o o o 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o - o 1 5 - o o 1 5 - - o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o 4 6 - o + 4 6 o o + 4 7 o - + 4 7 o o + 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "P6_222\nMo (3a) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nMo (3c) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nSn (6f) [Sn]1[Mo]234[Sn]5[Sn@]62[Mo]274[Sn@]43[Mo]381[Sn]5[Sn@]13[Mo]48([Sn]7)[Sn]1[Sn]62.[Sn]\nSn (6j) [Sn][Mo]1234[Sn][Sn][Mo]567([Sn@]84[Mo]493([Sn]1)[Sn]2[Sn][Mo]58([Sn]9)([Sn]6[Sn]4)[Sn]7)[Sn]", + "composition": "Mo6Sn12", + "cif_symmetrized": "data_Sn2Mo\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural Sn2Mo\n_chemical_formula_sum 'Sn12 Mo6'\n_cell_volume 381.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 6 0.0 0.5 0.06 1.0\n Sn Sn1 6 0.17 0.34 0.5 1.0\n Mo Mo2 3 0.0 0.0 0.0 1.0\n Mo Mo3 3 0.0 0.5 0.67 1.0\n", + "cif_p1": "data_Sn2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Mo\n_chemical_formula_sum 'Sn12 Mo6'\n_cell_volume 381.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn6 1 0.5 0.0 0.4 1.0\n Sn Sn7 1 0.5 0.5 0.73 1.0\n Sn Sn8 1 0.0 0.5 0.06 1.0\n Sn Sn9 1 0.5 0.0 0.6 1.0\n Sn Sn10 1 0.5 0.5 0.94 1.0\n Sn Sn11 1 0.0 0.5 0.27 1.0\n Sn Sn12 1 0.17 0.34 0.5 1.0\n Sn Sn13 1 0.83 0.17 0.83 1.0\n Sn Sn14 1 0.34 0.17 0.17 1.0\n Sn Sn15 1 0.66 0.83 0.17 1.0\n Sn Sn16 1 0.17 0.83 0.83 1.0\n Sn Sn17 1 0.83 0.66 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.0 0.0 0.33 1.0\n Mo Mo2 1 0.0 0.0 0.67 1.0\n Mo Mo3 1 0.5 0.0 0.0 1.0\n Mo Mo4 1 0.5 0.5 0.33 1.0\n Mo Mo5 1 0.0 0.5 0.67 1.0\n", + "zmatrix": "Sn\nSn 1 5.5\nSn 1 6.8 2 108\nSn 1 3.0 2 30 3 -158\nSn 2 3.0 4 123 1 180\nSn 3 3.0 1 45 4 0\nSn 4 3.5 1 65 6 0\nSn 2 3.5 5 65 4 -30\nSn 6 3.5 3 65 1 0\nSn 9 3.2 6 63 3 76\nSn 2 3.5 5 65 7 60\nSn 7 3.2 4 63 1 -76\nMo 9 2.9 3 53 6 143\nMo 9 2.9 7 29 6 -90\nMo 7 2.9 2 51 4 68\nMo 13 2.8 9 61 10 100\nMo 14 2.8 10 31 9 123\nMo 15 2.8 11 31 7 -32", + "mbid": "mb-log-kvrh-08438", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo 5.54 5.54 14.34 90 90 120", + "crystal_text_llm": "5.5 5.5 14.3\n90 90 119\nSn\n0.50 0.00 0.40\nSn\n0.50 0.50 0.73\nSn\n0.00 0.50 0.06\nSn\n0.50 0.00 0.60\nSn\n0.50 0.50 0.94\nSn\n0.00 0.50 0.27\nSn\n0.17 0.34 0.50\nSn\n0.83 0.17 0.83\nSn\n0.34 0.17 0.17\nSn\n0.66 0.83 0.17\nSn\n0.17 0.83 0.83\nSn\n0.83 0.66 0.50\nMo\n0.00 0.00 0.00\nMo\n0.00 0.00 0.33\nMo\n0.00 0.00 0.67\nMo\n0.50 0.00 0.00\nMo\n0.50 0.50 0.33\nMo\n0.00 0.50 0.67", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo 0 5 o - o 0 5 + o o 0 11 - - o 0 11 o - o 0 11 o o o 0 16 o o o 0 16 o - o 0 13 o o o 0 13 + o o 0 6 o o o 0 6 o - o 0 6 + o o 0 3 o o o 1 14 o o o 1 14 + + o 1 7 - o o 1 7 o + o 1 7 o o o 1 3 o + o 1 3 o o o 1 17 o o o 1 17 + o o 1 10 o o o 1 10 o - o 1 10 + o o 1 4 o o o 2 15 - o o 2 15 o + o 2 8 - o o 2 8 o o o 2 8 o + o 2 9 - - o 2 9 - o o 2 9 o o o 2 12 o + o 2 12 o o o 2 4 - o - 2 4 o o - 2 5 o o o 3 11 - - o 3 11 o - o 3 11 o o o 3 17 o - o 3 17 + o o 3 6 o o o 3 6 o - o 3 6 + o o 3 14 o o o 3 14 + o o 4 7 - o o 4 7 o + o 4 7 o o o 4 12 o o + 4 12 + + + 4 10 o o o 4 10 o - o 4 10 + o o 4 15 o + + 4 15 o o + 5 8 - o o 5 8 o o o 5 8 o + o 5 9 - - o 5 9 - o o 5 9 o o o 5 13 o + o 5 13 o o o 5 16 - o o 5 16 o o o 6 17 o o o 6 11 - o o 6 11 - - o 6 11 o o o 6 13 o o o 6 14 o o o 6 16 o o o 7 15 o o + 7 10 o - o 7 10 + - o 7 10 + o o 7 14 + o o 7 12 + o + 7 17 + o o 8 12 o o o 8 13 o o o 8 9 - - o 8 9 o o o 8 9 o - o 8 16 o o o 8 15 o o o 9 15 o + o 9 16 o o o 9 12 + + o 9 13 + + o 10 17 o o o 10 14 o + o 10 12 o + + 10 15 o + + 11 16 o o o 11 17 + o o 11 13 + + o 11 14 + + o 12 15 - o o 12 15 o o o 13 16 - - o 13 16 o o o 14 17 o o o 14 17 o - o " + }, + { + "local_env": "Immm\nMn (1a) B1=B[B@]23[Mn]456789[B@]1(B4B26)[B@]15B9B8[B@@]37B=B1\nB (4l) [B]1[Mn]2B3[B]41B2[Mn]1B4[Mn]31", + "composition": "B4Mn", + "cif_symmetrized": "data_MnB4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.95\n_cell_length_b 4.63\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural MnB4\n_chemical_formula_sum 'Mn2 B8'\n_cell_volume 73.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n B B1 8 0.0 0.2 0.34 1.0\n", + "cif_p1": "data_MnB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 88.72\n_cell_angle_beta 67.39\n_cell_angle_gamma 67.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnB4\n_chemical_formula_sum 'Mn1 B4'\n_cell_volume 36.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.86 0.54 1.0\n B B1 1 0.2 0.46 0.14 1.0\n B B2 1 0.2 0.14 0.46 1.0\n B B3 1 0.8 0.54 0.86 1.0\n", + "zmatrix": "Mn\nB 1 5.6\nB 1 2.2 2 16\nB 3 1.7 1 67 2 -25\nB 2 1.7 4 64 3 -180", + "mbid": "mb-log-kvrh-08445", + "atom_sequences": "Mn B B B B", + "atom_sequences_plusplus": "Mn B B B B 2.95 3.84 3.84 88 67 67", + "crystal_text_llm": "3.0 3.8 3.8\n88 67 67\nMn\n0.00 0.00 0.00\nB\n0.80 0.86 0.54\nB\n0.20 0.46 0.14\nB\n0.20 0.14 0.46\nB\n0.80 0.54 0.86", + "slices": "Mn B B B B 0 4 - - - 0 4 o - - 0 4 - o - 0 1 - - - 0 1 - - o 0 1 o - - 0 2 o - o 0 2 - o o 0 2 o o o 0 3 - o o 0 3 o o - 0 3 o o o 1 4 o o o 1 3 o + o 1 3 + + o 1 2 + o o 2 3 o o o 2 4 - o - 2 4 o o - 3 4 - o o " + }, + { + "local_env": "Cmc2_1\nO (4a) [B]O[B]\nO (8b) [B]O[B].[B]\nB (8b) [O][B]([O])([O])[O]", + "composition": "B8O12", + "cif_symmetrized": "data_B2O3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 7.88\n_cell_length_b 4.67\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B8 O12'\n_cell_volume 153.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 8 0.17 0.34 0.07 1.0\n O O1 8 0.21 0.37 0.42 1.0\n O O2 4 0.0 0.26 0.0 1.0\n", + "cif_p1": "data_B2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 7.88\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B8 O12'\n_cell_volume 153.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.34 0.83 0.43 1.0\n B B1 1 0.66 0.17 0.93 1.0\n B B2 1 0.66 0.83 0.93 1.0\n B B3 1 0.34 0.17 0.43 1.0\n B B4 1 0.84 0.33 0.43 1.0\n B B5 1 0.16 0.67 0.93 1.0\n B B6 1 0.16 0.33 0.93 1.0\n B B7 1 0.84 0.67 0.43 1.0\n O O8 1 0.76 0.5 0.5 1.0\n O O9 1 0.24 0.5 1.0 1.0\n O O10 1 0.63 0.21 0.58 1.0\n O O11 1 0.37 0.79 0.08 1.0\n O O12 1 0.37 0.21 0.08 1.0\n O O13 1 0.63 0.79 0.58 1.0\n O O14 1 0.26 0.0 0.5 1.0\n O O15 1 0.74 0.0 1.0 1.0\n O O16 1 0.13 0.71 0.58 1.0\n O O17 1 0.87 0.29 0.08 1.0\n O O18 1 0.87 0.71 0.08 1.0\n O O19 1 0.13 0.29 0.58 1.0\n", + "zmatrix": "B\nB 1 5.9\nB 1 2.6 2 64\nB 2 2.6 1 64 3 -180\nB 2 2.6 4 63 3 -55\nB 1 2.6 3 63 4 55\nB 6 2.6 4 30 2 -61\nB 5 2.6 3 30 1 61\nO 8 1.4 5 20 2 -33\nO 6 1.4 7 20 9 -68\nO 2 1.5 4 33 5 -9\nO 1 1.5 8 79 9 -92\nO 4 1.5 11 105 5 20\nO 3 1.5 1 33 8 9\nO 4 1.4 11 113 13 127\nO 2 1.4 11 116 15 61\nO 6 1.5 1 30 14 -142\nO 5 1.5 13 59 11 141\nO 8 1.5 12 59 14 -141\nO 7 1.5 4 30 15 -106", + "mbid": "mb-log-kvrh-08451", + "atom_sequences": "B B B B B B B B O O O O O O O O O O O O", + "atom_sequences_plusplus": "B B B B B B B B O O O O O O O O O O O O 4.67 7.88 4.17 90 90 90", + "crystal_text_llm": "4.7 7.9 4.2\n90 90 90\nB\n0.34 0.83 0.43\nB\n0.66 0.17 0.93\nB\n0.66 0.83 0.93\nB\n0.34 0.17 0.43\nB\n0.84 0.33 0.43\nB\n0.16 0.67 0.93\nB\n0.16 0.33 0.93\nB\n0.84 0.67 0.43\nO\n0.76 0.50 0.50\nO\n0.24 0.50 1.00\nO\n0.63 0.21 0.58\nO\n0.37 0.79 0.08\nO\n0.37 0.21 0.08\nO\n0.63 0.79 0.58\nO\n0.26 0.00 0.50\nO\n0.74 0.00 1.00\nO\n0.13 0.71 0.58\nO\n0.87 0.29 0.08\nO\n0.87 0.71 0.08\nO\n0.13 0.29 0.58", + "slices": "B B B B O O O O O O 0 6 o + o 0 4 o o o 0 7 o o o 0 9 o o o 1 6 o o o 1 8 - o o 1 5 o o o 1 7 - - o 2 9 o o o 2 7 - o o 2 8 - o - 2 5 o o o 3 4 o o o 3 9 o o + 3 8 o o o 3 6 o o o " + }, + { + "local_env": "P4/nmm\nCu (2a) [Sb]12[Cu@]34[Cu]5[Cu@@]61[Cu@]12[Cu]2785[Cu]3[Cu@@]3([Sb]42)[Cu@@]27[Sb]6[Cu@]12[Sb]83\nSb (2c) [Cu][Sb]1[Cu]234[Cu]51([Cu]2)[Cu][Cu@@]15[Cu@]4([Cu]3)[Cu]1\nCu (2c) [Sb][Cu]1234[Sb]5[Cu]673[Cu]32([Cu]21([Cu]456[Sb]2)[Sb]3)[Sb]7", + "composition": "Cu4Sb2", + "cif_symmetrized": "data_Cu2Sb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Cu2Sb\n_chemical_formula_sum 'Cu4 Sb2'\n_cell_volume 98.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.0 0.5 0.73 1.0\n Sb Sb2 2 0.0 0.5 0.3 1.0\n", + "cif_p1": "data_Cu2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2Sb\n_chemical_formula_sum 'Cu4 Sb2'\n_cell_volume 98.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.0 1.0\n Cu Cu2 1 0.25 0.25 0.27 1.0\n Cu Cu3 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.25 0.25 0.7 1.0\n Sb Sb5 1 0.75 0.75 0.3 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nCu 1 2.6 2 57\nCu 3 4.0 1 94 2 -92\nSb 3 2.7 4 45 1 147\nSb 4 2.7 1 24 2 -48", + "mbid": "mb-log-kvrh-08485", + "atom_sequences": "Cu Cu Cu Cu Sb Sb", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sb Sb 4.01 4.01 6.15 90 90 90", + "crystal_text_llm": "4.0 4.0 6.1\n90 90 90\nCu\n0.75 0.25 0.00\nCu\n0.25 0.75 0.00\nCu\n0.25 0.25 0.27\nCu\n0.75 0.75 0.73\nSb\n0.25 0.25 0.70\nSb\n0.75 0.75 0.30", + "slices": "Cu Cu Cu Cu Sb Sb 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 4 o o - 0 4 + o - 0 2 o o o 0 2 + o o 0 3 o - - 0 3 o o - 0 5 o - o 0 5 o o o 1 3 - o - 1 3 o o - 1 5 - o o 1 5 o o o 1 4 o o - 1 4 o + - 1 2 o o o 1 2 o + o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nSn (2c) [Cu]1234[Cu]567[Cu@@]83[Cu@@]39[Cu@@]%102[Cu@@]21[Cu@@]16[Cu@@]67[Cu@@]83[Cu@]39[Cu]7%102[Sn]45[Cu]1637\nCu (6h) [Cu@@]123[Cu@@]45[Sn@@]61[Cu]178[Sn@@]95[Cu]5%10%11[Sn@]24[Cu]245[Sn@@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431", + "composition": "Cu6Sn2", + "cif_symmetrized": "data_Cu3Sn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Cu3Sn\n_chemical_formula_sum 'Cu6 Sn2'\n_cell_volume 115.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 6 0.16 0.31 0.75 1.0\n Sn Sn1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Cu3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Sn\n_chemical_formula_sum 'Cu6 Sn2'\n_cell_volume 115.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.16 0.84 0.75 1.0\n Cu Cu1 1 0.31 0.16 0.25 1.0\n Cu Cu2 1 0.84 0.69 0.25 1.0\n Cu Cu3 1 0.16 0.31 0.75 1.0\n Cu Cu4 1 0.69 0.84 0.75 1.0\n Cu Cu5 1 0.84 0.16 0.25 1.0\n Sn Sn6 1 0.33 0.67 0.25 1.0\n Sn Sn7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.8\nCu 2 2.9 1 72\nCu 2 2.6 1 32 3 121\nCu 3 2.6 4 48 1 46\nCu 2 2.9 3 60 4 -125\nSn 4 2.8 5 58 1 69\nSn 2 2.8 3 58 6 69", + "mbid": "mb-log-kvrh-08488", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Sn Sn", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Sn Sn 5.54 5.54 4.35 90 90 120", + "crystal_text_llm": "5.5 5.5 4.3\n90 90 120\nCu\n0.16 0.84 0.75\nCu\n0.31 0.16 0.25\nCu\n0.84 0.69 0.25\nCu\n0.16 0.31 0.75\nCu\n0.69 0.84 0.75\nCu\n0.84 0.16 0.25\nSn\n0.33 0.67 0.25\nSn\n0.67 0.33 0.75", + "slices": "Cu Cu Cu Cu Cu Cu Sn Sn 0 2 - o o 0 2 - o + 0 7 - o o 0 7 o + o 0 3 o + o 0 3 o o o 0 4 - o o 0 4 o o o 0 6 o o o 0 6 o o + 0 1 o + o 0 1 o + + 1 2 - - o 1 2 o o o 1 3 o o - 1 3 o o o 1 6 o o o 1 6 o - o 1 5 - o o 1 5 o o o 1 7 o o - 1 7 o o o 2 7 o o - 2 7 o o o 2 6 o o o 2 6 + o o 2 4 o o - 2 4 o o o 2 5 o + o 2 5 o o o 3 5 - o o 3 5 - o + 3 4 - - o 3 4 o o o 3 7 - o o 3 7 o o o 3 6 o o o 3 6 o o + 4 6 o o o 4 6 o o + 4 7 o + o 4 7 o o o 4 5 o + o 4 5 o + + 5 6 o - o 5 6 + o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2f) O1[Cu]234[Ca][Cu]1([Ca]2)([Ca]3)[Ca]4", + "composition": "CaCuO2", + "cif_symmetrized": "data_CaCuO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca1 Cu1 O2'\n_cell_volume 48.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca1 Cu1 O2'\n_cell_volume 48.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Ca\nCu 1 3.2\nO 2 1.9 1 52\nO 2 1.9 1 52 3 126", + "mbid": "mb-log-kvrh-08492", + "atom_sequences": "Ca Cu O O", + "atom_sequences_plusplus": "Ca Cu O O 3.21 3.87 3.87 90 90 90", + "crystal_text_llm": "3.2 3.9 3.9\n90 90 90\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00", + "slices": "Ca Cu O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Cmcm\nY (2c) [Ge]1[Ge][Y]23([Ge]1)([Ge][Ge][Ge]2)[Ge]1[Ge][Ge]3[Ge]1\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Y]1234[Y@]56[Y@]71[Ge@]15[Ge@]52[Y]284[Ge@]31[Y@]62[Y@@]758", + "composition": "Ge6Y2", + "cif_symmetrized": "data_YGe3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 21.03\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YGe3\n_chemical_formula_sum 'Y4 Ge12'\n_cell_volume 336.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.42 0.75 1.0\n Ge Ge1 4 0.0 0.04 0.75 1.0\n Ge Ge2 4 0.0 0.19 0.25 1.0\n Ge Ge3 4 0.0 0.31 0.25 1.0\n", + "cif_p1": "data_YGe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.05\n_cell_length_c 10.71\n_cell_angle_alpha 100.91\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe3\n_chemical_formula_sum 'Y2 Ge6'\n_cell_volume 168.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.25 0.58 0.16 1.0\n Y Y7 1 0.75 0.42 0.84 1.0\n Ge Ge0 1 0.25 0.19 0.38 1.0\n Ge Ge1 1 0.75 0.81 0.62 1.0\n Ge Ge2 1 0.75 0.04 0.08 1.0\n Ge Ge3 1 0.25 0.96 0.92 1.0\n Ge Ge4 1 0.75 0.69 0.38 1.0\n Ge Ge5 1 0.25 0.31 0.62 1.0\n", + "zmatrix": "Y\nY 1 7.6\nGe 1 3.0 2 30\nGe 2 3.0 3 47 1 0\nGe 1 3.0 3 77 4 105\nGe 2 3.0 4 77 3 -105\nGe 4 2.5 3 48 1 -28\nGe 3 2.5 4 48 2 28", + "mbid": "mb-log-kvrh-08493", + "atom_sequences": "Y Y Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Y Y Ge Ge Ge Ge Ge Ge 3.94 4.05 10.71 100 90 90", + "crystal_text_llm": "3.9 4.1 10.7\n100 90 90\nY\n0.25 0.58 0.16\nY\n0.75 0.42 0.84\nGe\n0.25 0.19 0.38\nGe\n0.75 0.81 0.62\nGe\n0.75 0.04 0.08\nGe\n0.25 0.96 0.92\nGe\n0.75 0.69 0.38\nGe\n0.25 0.31 0.62", + "slices": "Y Y Ge Ge Ge Ge Ge Ge 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 6 - o o 0 6 o o o 0 5 o - - 0 5 o o - 0 2 o o o 0 2 o + o 1 7 o o o 1 7 + o o 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 3 o - o 1 3 o o o 1 4 o o + 1 4 o + + 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 7 o o o 3 7 o o o 3 7 o + o 3 7 + o o 3 7 + + o 3 6 o o o 4 5 o - - 4 5 + - - " + }, + { + "local_env": "P-1\nCu (1a) [O][Cu]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cu]\nO (2i) [V]O[Cu]", + "composition": "CuO6V2", + "cif_symmetrized": "data_V2CuO6\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 3.6\n_cell_length_b 4.93\n_cell_length_c 6.6\n_cell_angle_alpha 70.57\n_cell_angle_beta 86.89\n_cell_angle_gamma 71.56\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural V2CuO6\n_chemical_formula_sum 'V2 Cu1 O6'\n_cell_volume 104.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.18 0.61 0.66 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 2 0.03 0.93 0.73 1.0\n O O3 2 0.28 0.31 0.89 1.0\n O O4 2 0.31 0.39 0.43 1.0\n", + "cif_p1": "data_V2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 5.1\n_cell_length_c 6.6\n_cell_angle_alpha 73.54\n_cell_angle_beta 109.43\n_cell_angle_gamma 138.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CuO6\n_chemical_formula_sum 'V2 Cu1 O6'\n_cell_volume 104.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.79 0.18 0.34 1.0\n V V1 1 0.21 0.82 0.66 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.97 0.03 0.27 1.0\n O O4 1 0.03 0.97 0.73 1.0\n O O5 1 0.59 0.28 0.11 1.0\n O O6 1 0.41 0.72 0.89 1.0\n O O7 1 0.7 0.31 0.57 1.0\n O O8 1 0.3 0.69 0.43 1.0\n", + "zmatrix": "V\nV 1 6.7\nCu 1 3.3 2 67\nO 1 1.7 3 117 2 -179\nO 2 1.7 3 147 1 -178\nO 1 1.7 3 28 4 76\nO 2 1.7 5 107 1 -135\nO 1 2.1 6 101 4 179\nO 2 2.1 7 101 8 -3", + "mbid": "mb-log-kvrh-08495", + "atom_sequences": "V V Cu O O O O O O", + "atom_sequences_plusplus": "V V Cu O O O O O O 4.93 5.1 6.6 73 109 138", + "crystal_text_llm": "4.9 5.1 6.6\n73 109 138\nV\n0.79 0.18 0.34\nV\n0.21 0.82 0.66\nCu\n0.00 0.00 0.00\nO\n0.97 0.03 0.27\nO\n0.03 0.97 0.73\nO\n0.59 0.28 0.11\nO\n0.41 0.72 0.89\nO\n0.70 0.31 0.57\nO\n0.30 0.69 0.43", + "slices": "V V Cu O O O O O O 0 8 o - o 0 8 + o o 0 5 o o o 0 7 o o o 0 3 o o o 1 7 - o o 1 7 o + o 1 4 o o o 1 8 o o o 1 6 o o o 2 6 - - - 2 3 - o o 2 4 o - - 2 5 o o o " + }, + { + "local_env": "I4/mcm\nB (2a) [Mo]1234[B@]56[Mo]782[Mo]29%101[Mo]1%11%123[Mo]3%1345[Mo]467([B@@]9%113)[Mo]38%10[B@@]21[Mo]%12%1343\nMo (4h) [Mo]12[Mo]345[Mo@@]62[B@]23[Mo]374[Mo]485[B@@]51[Mo]19%10[Mo]%11%12%136[B@]69[Mo]923[Mo]2781[Mo]145[B@]%10%11[Mo@@]%121[Mo]%13692", + "composition": "B2Mo4", + "cif_symmetrized": "data_BMo2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural BMo2\n_chemical_formula_sum 'B4 Mo8'\n_cell_volume 147.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.0 0.25 1.0\n Mo Mo1 8 0.17 0.33 0.5 1.0\n", + "cif_p1": "data_BMo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 105.66\n_cell_angle_beta 105.66\n_cell_angle_gamma 117.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2\n_chemical_formula_sum 'B2 Mo4'\n_cell_volume 73.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.75 0.0 1.0\n B B1 1 0.25 0.25 0.0 1.0\n Mo Mo2 1 0.83 0.33 0.16 1.0\n Mo Mo3 1 0.17 0.67 0.84 1.0\n Mo Mo4 1 0.67 0.83 0.5 1.0\n Mo Mo5 1 0.33 0.17 0.5 1.0\n", + "zmatrix": "B\nB 1 2.4\nMo 2 2.4 1 60\nMo 2 4.0 1 107 3 103\nMo 2 2.4 1 60 3 90\nMo 2 2.4 5 69 4 -49", + "mbid": "mb-log-kvrh-08498", + "atom_sequences": "B B Mo Mo Mo Mo", + "atom_sequences_plusplus": "B B Mo Mo Mo Mo 4.6 4.6 4.6 105 105 117", + "crystal_text_llm": "4.6 4.6 4.6\n105 105 117\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00\nMo\n0.83 0.33 0.16\nMo\n0.17 0.67 0.84\nMo\n0.67 0.83 0.50\nMo\n0.33 0.17 0.50", + "slices": "B B Mo Mo Mo Mo 0 5 o o - 0 5 + + o 0 1 o o o 0 1 + + o 0 3 o o - 0 3 + o - 0 2 o + o 0 2 o o o 0 4 o o - 0 4 o o o 1 4 - - - 1 4 o o o 1 3 o o - 1 3 o - - 1 2 - o o 1 2 o o o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 + o o 2 3 o - - 2 3 + o - 2 3 + o o 2 4 o o o 2 4 o - - 3 4 - o o 3 4 o o + 3 5 o + + 3 5 o o o 4 5 o + o 4 5 o o o 4 5 + + o " + }, + { + "local_env": "I4_1/a\nAl (2a) [AlH4]\nLi (2b) [H].[H].[H].[H].[H].[H].[H].[H].[Li]\nH (8f) [Li].[Li].[AlH]", + "composition": "Al2H8Li2", + "cif_symmetrized": "data_LiAlH4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural LiAlH4\n_chemical_formula_sum 'Li4 Al4 H16'\n_cell_volume 213.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Al Al1 4 0.0 0.0 0.0 1.0\n H H2 16 0.17 0.25 0.33 1.0\n", + "cif_p1": "data_LiAlH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.05\n_cell_angle_alpha 112.23\n_cell_angle_beta 112.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlH4\n_chemical_formula_sum 'Li2 Al2 H8'\n_cell_volume 106.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.62 0.88 0.25 1.0\n Li Li1 1 0.38 0.12 0.75 1.0\n Al Al2 1 0.12 0.38 0.25 1.0\n Al Al3 1 0.88 0.62 0.75 1.0\n H H4 1 0.38 0.21 0.42 1.0\n H H5 1 0.04 0.71 0.42 1.0\n H H6 1 0.71 0.54 0.92 1.0\n H H7 1 0.21 0.88 0.92 1.0\n H H8 1 0.62 0.79 0.58 1.0\n H H9 1 0.96 0.29 0.58 1.0\n H H10 1 0.29 0.46 0.08 1.0\n H H11 1 0.79 0.12 0.08 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nAl 1 3.2 2 32\nAl 2 3.2 1 32 3 -180\nH 3 1.6 2 31 4 57\nH 3 1.6 5 117 1 -84\nH 4 1.6 2 33 5 155\nH 6 2.6 7 47 2 99\nH 4 1.6 1 31 6 -25\nH 4 1.6 5 67 7 116\nH 3 1.6 1 33 9 -155\nH 10 2.6 11 47 5 121", + "mbid": "mb-log-kvrh-08525", + "atom_sequences": "Li Li Al Al H H H H H H H H", + "atom_sequences_plusplus": "Li Li Al Al H H H H H H H H 4.58 4.58 6.05 112 112 90", + "crystal_text_llm": "4.6 4.6 6.0\n112 112 90\nLi\n0.62 0.88 0.25\nLi\n0.38 0.12 0.75\nAl\n0.12 0.38 0.25\nAl\n0.88 0.62 0.75\nH\n0.38 0.21 0.42\nH\n0.04 0.71 0.42\nH\n0.71 0.54 0.92\nH\n0.21 0.88 0.92\nH\n0.62 0.79 0.58\nH\n0.96 0.29 0.58\nH\n0.29 0.46 0.08\nH\n0.79 0.12 0.08", + "slices": "Li Li Al Al H H H H H H H H 0 10 o o o 0 7 o o - 0 4 o + o 0 6 o o - 0 5 + o o 0 8 o o o 0 11 o + o 0 9 o + o 1 5 o - o 1 7 o - o 1 4 o o o 1 9 - o o 1 10 o o + 1 8 o - o 1 11 o o + 1 6 o o o 2 11 - o o 2 5 o o o 2 4 o o o 2 10 o o o 3 6 o o o 3 8 o o o 3 9 o o o 3 7 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", + "composition": "H2Mg2O3", + "cif_symmetrized": "data_Mg2H2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg2H2O3\n_chemical_formula_sum 'Mg2 H2 O3'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.16 1.0\n H H1 2 0.33 0.67 0.57 1.0\n O O2 2 0.33 0.67 0.7 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg2H2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2H2O3\n_chemical_formula_sum 'Mg2 H2 O3'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg5 1 0.33 0.67 0.16 1.0\n Mg Mg6 1 0.67 0.33 0.84 1.0\n H H0 1 0.33 0.67 0.57 1.0\n H H1 1 0.67 0.33 0.43 1.0\n O O2 1 0.33 0.67 0.7 1.0\n O O3 1 0.67 0.33 0.3 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nH 2 2.7 1 22\nH 3 2.1 1 60 2 0\nO 3 1.0 2 42 4 180\nO 4 1.0 1 42 3 180\nO 1 2.2 6 86 4 -134", + "mbid": "mb-log-kvrh-08531", + "atom_sequences": "Mg Mg H H O O O", + "atom_sequences_plusplus": "Mg Mg H H O O O 3.1 3.1 7.54 90 90 120", + "crystal_text_llm": "3.1 3.1 7.5\n90 90 119\nMg\n0.33 0.67 0.16\nMg\n0.67 0.33 0.84\nH\n0.33 0.67 0.57\nH\n0.67 0.33 0.43\nO\n0.33 0.67 0.70\nO\n0.67 0.33 0.30\nO\n0.00 0.00 0.00", + "slices": "Mg Mg H H O O O 0 5 - o o 0 5 o o o 0 5 o + o 0 6 o + o 0 6 o o o 0 6 + + o 1 6 o o + 1 6 + o + 1 6 + + + 1 4 o o o 1 4 o - o 1 4 + o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [As]12[As]3[Pd@@]45[Pd@]63[As]3[As]7[Pd@]81[Pd@@]12[As]2[Pd@]91[Pd@]78[As]9[As]1[Pd@@]5([As]42)[Pd@@]631.[Ba]\nPd (2d) [Ba]1[As]2[Ba][As]1[Pd@@]12[As]2[Ba][As]1[Ba]2\nAs (2e) [Ba]1[As]2[Ba][Pd@@]34[Pd]561[Ba][Pd]6([Ba]2)([As]35)[Pd]4", + "composition": "As2BaPd2", + "cif_symmetrized": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba2 As4 Pd4'\n_cell_volume 219.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.37 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 6.23\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba1 As2 Pd2'\n_cell_volume 109.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n As As0 1 0.63 0.63 0.26 1.0\n As As1 1 0.37 0.37 0.74 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 3.5\nAs 1 3.9 2 66\nPd 3 2.6 2 38 1 90\nPd 2 2.6 3 38 4 180", + "mbid": "mb-log-kvrh-08536", + "atom_sequences": "Ba As As Pd Pd", + "atom_sequences_plusplus": "Ba As As Pd Pd 4.53 4.53 6.23 111 111 90", + "crystal_text_llm": "4.5 4.5 6.2\n111 111 89\nBa\n0.00 0.00 0.00\nAs\n0.63 0.63 0.26\nAs\n0.37 0.37 0.74\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Ba As As Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nSm (2a) [Cd]12[Tl]3[Sm@]42[Cd@]23[Sm]35([Tl]1[Cd]4[Tl]23)[Cd@]12[Tl]3[Sm]4672[Cd@@]5([Tl]14)[Tl]6[Cd]37\nCd (2c) [Tl]12[Sm]3[Tl]4[Sm@@]53[Cd]3674[Sm]1[Sm]3[Tl]5[Sm@@]13[Sm@@]2([Tl]61)[Tl]73\nTl (2d) [Cd]12[Sm@]34[Cd]567[Sm@]82[Cd]29%10[Sm@]%111[Cd]13([Sm@]45[Cd]([Sm@@]2%111)[Sm@@]689)[Tl]7%10", + "composition": "Cd2Sm2Tl2", + "cif_symmetrized": "data_SmTlCd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmTlCd\n_chemical_formula_sum 'Sm2 Tl2 Cd2'\n_cell_volume 160.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Tl Tl1 2 0.33 0.67 0.75 1.0\n Cd Cd2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SmTlCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTlCd\n_chemical_formula_sum 'Sm2 Tl2 Cd2'\n_cell_volume 160.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n Tl Tl2 1 0.33 0.67 0.75 1.0\n Tl Tl3 1 0.67 0.33 0.25 1.0\n Cd Cd4 1 0.33 0.67 0.25 1.0\n Cd Cd5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nTl 1 3.4 2 123\nTl 1 3.4 2 57 3 -60\nCd 4 2.9 1 65 2 73\nCd 3 2.9 1 65 4 -60", + "mbid": "mb-log-kvrh-08541", + "atom_sequences": "Sm Sm Tl Tl Cd Cd", + "atom_sequences_plusplus": "Sm Sm Tl Tl Cd Cd 5.02 5.02 7.39 90 90 120", + "crystal_text_llm": "5.0 5.0 7.4\n90 90 119\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25\nCd\n0.33 0.67 0.25\nCd\n0.67 0.33 0.75", + "slices": "Sm Sm Tl Tl Cd Cd 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o - o 3 4 o o o 3 4 + o o " + }, + { + "local_env": "R-3c\nTe (2b) [O][Te][O].[O].[O].[O].[O]\nO (6e) [O][Te][O].[O][Te][O].[O]", + "composition": "O6Te2", + "cif_symmetrized": "data_TeO3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 13.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te6 O18'\n_cell_volume 291.79\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 6 0.0 0.0 0.0 1.0\n O O1 18 0.0 0.36 0.25 1.0\n", + "cif_p1": "data_TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 57.05\n_cell_angle_beta 57.05\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te2 O6'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.5 0.5 0.5 1.0\n O O0 1 0.89 0.61 0.25 1.0\n O O1 1 0.25 0.89 0.61 1.0\n O O2 1 0.61 0.25 0.89 1.0\n O O3 1 0.11 0.39 0.75 1.0\n O O4 1 0.75 0.11 0.39 1.0\n O O5 1 0.39 0.75 0.11 1.0\n", + "zmatrix": "Te\nTe 1 6.6\nO 2 2.0 1 124\nO 2 2.0 3 91 1 -134\nO 2 2.0 3 91 4 -91\nO 2 2.0 4 89 5 89\nO 2 2.0 5 89 3 89\nO 2 2.0 4 89 3 -89", + "mbid": "mb-log-kvrh-08542", + "atom_sequences": "Te Te O O O O O O", + "atom_sequences_plusplus": "Te Te O O O O O O 5.28 5.28 5.28 57 57 57", + "crystal_text_llm": "5.3 5.3 5.3\n57 57 57\nTe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.89 0.61 0.25\nO\n0.25 0.89 0.61\nO\n0.61 0.25 0.89\nO\n0.11 0.39 0.75\nO\n0.75 0.11 0.39\nO\n0.39 0.75 0.11", + "slices": "Te Te O O O O O O 0 2 - - o 0 4 - o - 0 6 - o o 0 3 o - - 0 7 o - o 0 5 o o - 1 5 o o o 1 7 o o o 1 3 o o o 1 6 o o o 1 4 o o o 1 2 o o o " + }, + { + "local_env": "P-62m\nIr (1b) [Sn]12[Zr@]34[Sn]5[Zr@@]61[Sn]1[Ir]7825[Sn]3[Zr@@]1([Sn]47)[Sn]68\nIr (2c) [Ir]12345[Zr]678[Sn@]93[Zr]3%1056[Sn@@]52[Zr]2643[Sn@]31[Zr@@]7([Zr@@]852)[Zr]9%1063\nSn (3f) [Ir]12[Zr@]34[Zr@@]56[Ir]783[Sn@@]32[Ir]29%10[Zr@]%111[Zr]472[Zr]68%10[Zr@]9%11[Ir]53\nZr (3g) [Sn]1[Ir]2[Sn][Ir]345[Zr]672([Ir]1[Sn]3)[Sn]([Ir]6[Sn]5)[Ir]7[Sn]4", + "composition": "Ir3Sn3Zr3", + "cif_symmetrized": "data_ZrSnIr\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.38\n_cell_length_b 7.38\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ZrSnIr\n_chemical_formula_sum 'Zr3 Sn3 Ir3'\n_cell_volume 176.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.6 0.5 1.0\n Sn Sn1 3 0.0 0.27 0.0 1.0\n Ir Ir2 2 0.33 0.67 0.0 1.0\n Ir Ir3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrSnIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38\n_cell_length_b 7.38\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnIr\n_chemical_formula_sum 'Zr3 Sn3 Ir3'\n_cell_volume 176.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.6 0.5 1.0\n Zr Zr1 1 0.4 0.4 0.5 1.0\n Zr Zr2 1 0.6 0.0 0.5 1.0\n Sn Sn3 1 0.27 0.0 0.0 1.0\n Sn Sn4 1 0.73 0.73 0.0 1.0\n Sn Sn5 1 0.0 0.27 0.0 1.0\n Ir Ir6 1 0.67 0.33 0.0 1.0\n Ir Ir7 1 0.33 0.67 0.0 1.0\n Ir Ir8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 3.9\nZr 2 3.9 1 160\nSn 3 3.1 2 52 1 49\nSn 2 3.1 4 97 1 -102\nSn 1 3.1 2 52 4 -9\nIr 4 2.7 5 30 2 -116\nIr 5 2.7 6 30 1 -37\nIr 4 2.7 6 51 2 74", + "mbid": "mb-log-kvrh-08546", + "atom_sequences": "Zr Zr Zr Sn Sn Sn Ir Ir Ir", + "atom_sequences_plusplus": "Zr Zr Zr Sn Sn Sn Ir Ir Ir 7.38 7.38 3.75 90 90 120", + "crystal_text_llm": "7.4 7.4 3.7\n90 90 120\nZr\n0.00 0.60 0.50\nZr\n0.40 0.40 0.50\nZr\n0.60 0.00 0.50\nSn\n0.27 0.00 0.00\nSn\n0.73 0.73 0.00\nSn\n0.00 0.27 0.00\nIr\n0.67 0.33 0.00\nIr\n0.33 0.67 0.00\nIr\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Sn Sn Sn Ir Ir Ir 0 6 - o o 0 6 - o + 0 4 - o o 0 4 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 7 o o o 0 7 o o + 1 5 o o o 1 5 o o + 1 8 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 2 7 o - o 2 7 o - + 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o o + 2 4 o - o 2 4 o - + 2 5 + o o 2 5 + o + 2 8 + o o 3 4 - - o 3 8 o o - 3 8 o o o 3 5 o o o 3 7 o - o 3 6 o o o 4 7 o o o 4 6 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 6 - o o 5 8 o o - 5 8 o o o 5 7 o o o " + }, + { + "local_env": "Pm-3m\nSi (1a) [Fe]12[Fe@]34[Fe@]56[Fe@]71[Fe]189%10[Fe@@]%112[Fe]2%124[Fe]4%13%143[Fe@]35[Fe]5%1571[Si]6924[Fe]128%11[Fe@@]%12%13[Fe]%14351[Fe@@]%10%152\nSi (1b) [Fe]1234[Si@@]56[Fe]789%10[Si]%11%12%133[Fe]3%14%154[Si@@]41[Fe]157%11[Fe]5%13%144[Si@@]4%15[Fe]7%11%13[Si@]23[Fe]6%127[Si@@]9%11[Fe]%104%13[Si@@]815\nSi (3c) [Fe]12345[Fe]6789[Fe]%102[Fe]2%11%125[Si]51[Fe]1%13%144[Fe]36[Fe]3468[Si]87[Fe]7%159%10[Si]9%11%133[Fe]3251[Fe]%144[Fe]68%159[Fe]%1273\nFe (3d) [Si@]123[Fe]456[Fe]7893[Fe]3%10%112[Fe]2%12%131[Fe]1%14%154[Fe]4%16%17%13[Si@@]62[Fe]26%15[Si@]57[Fe]59%142[Si@]8%10[Fe]%111%16([Si@]3%124)[Si@]%1765\nFe (8g) [Si@@]123[Fe@]45[Fe]6789[Si]%10%114[Fe@@]42[Si]2%12%13%14[Fe@@]%151[Si]156[Fe]53%102[Fe]23%12%15[Fe@@]71[Si]1692[Fe]4%135([Fe@@]8%111)[Fe@]%1436", + "composition": "Fe11Si5", + "cif_symmetrized": "data_Fe11Si5\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe11Si5\n_chemical_formula_sum 'Fe11 Si5'\n_cell_volume 173.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.25 0.25 0.25 1.0\n Fe Fe1 3 0.0 0.0 0.5 1.0\n Si Si2 3 0.0 0.5 0.5 1.0\n Si Si3 1 0.0 0.0 0.0 1.0\n Si Si4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe11Si5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe11Si5\n_chemical_formula_sum 'Fe11 Si5'\n_cell_volume 173.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.25 0.75 1.0\n Fe Fe7 1 0.75 0.75 0.75 1.0\n Fe Fe8 1 0.5 0.0 0.0 1.0\n Fe Fe9 1 0.0 0.0 0.5 1.0\n Fe Fe10 1 0.0 0.5 0.0 1.0\n Fe Fe11 1 0.75 0.75 0.25 1.0\n Fe Fe12 1 0.75 0.25 0.25 1.0\n Fe Fe13 1 0.25 0.25 0.75 1.0\n Fe Fe14 1 0.25 0.75 0.25 1.0\n Fe Fe15 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.5 0.5 0.5 1.0\n Si Si1 1 0.0 0.5 0.5 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n Si Si3 1 0.5 0.5 0.0 1.0\n Si Si4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.8 1 45\nFe 2 4.6 1 90 3 -115\nFe 4 3.9 1 50 2 98\nFe 4 3.9 5 60 1 -61\nFe 3 2.8 2 90 1 -90\nFe 4 2.4 2 29 7 33\nFe 5 2.4 1 29 2 33\nFe 6 2.4 1 29 7 -33\nFe 4 2.4 5 36 6 36\nSi 9 2.4 11 55 1 -45\nSi 10 2.4 11 55 9 -46\nSi 8 2.4 11 55 9 46\nSi 11 2.4 8 55 10 46\nSi 11 2.4 4 70 5 -59", + "mbid": "mb-log-kvrh-08548", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si 5.58 5.58 5.58 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nFe\n0.25 0.75 0.75\nFe\n0.75 0.25 0.75\nFe\n0.75 0.75 0.75\nFe\n0.50 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.00 0.50 0.00\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.25\nSi\n0.50 0.50 0.50\nSi\n0.00 0.50 0.50\nSi\n0.50 0.00 0.50\nSi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si 0 12 o o o 0 5 o o + 0 4 o + o 0 15 o + + 0 2 - o o 0 2 o o o 0 11 o o o 0 14 o o + 0 8 o o o 0 8 o + o 0 13 o + o 0 9 o o o 0 9 o o + 0 3 o + + 1 13 o o o 1 3 o o + 1 11 o o o 1 14 o o + 1 8 o o o 1 8 + o o 1 4 + o o 1 15 + o + 1 2 o - o 1 2 o o o 1 12 + o o 1 7 o o o 1 7 o o + 1 5 + o + 2 11 o o o 2 14 o o + 2 13 o + o 2 3 o + + 2 12 + o o 2 5 + o + 2 4 + + o 2 6 o o o 2 6 o o + 2 15 + + + 3 9 o - o 3 8 o o - 3 15 o o o 3 15 + o o 3 10 o o o 3 14 o - o 3 14 o o o 3 6 o - o 3 13 o o - 3 13 o o o 3 7 o o o 4 6 - - o 4 7 - o o 4 13 - o o 4 13 o o o 4 9 o - o 4 12 o - o 4 12 o o o 4 15 o o o 4 15 o o + 4 10 o o o 4 8 o o o 5 7 - o o 5 14 - o o 5 14 o o o 5 6 - o o 5 8 o o - 5 15 o o o 5 15 o + o 5 10 o o o 5 12 o o - 5 12 o o o 5 9 o o o 6 14 o o o 6 11 o o o 6 13 o + o 6 9 o o o 6 9 + o o 6 12 + o o 6 7 o o o 6 7 o + o 6 15 + + o 7 13 o o o 7 14 o o o 7 11 o o o 7 10 o o o 7 10 + o o 7 15 + o o 7 12 + o o 8 15 o o + 8 12 o o o 8 13 o o o 8 11 o o o 8 10 o o o 8 10 o o + 8 14 o o + 9 12 o o o 9 15 o + o 9 14 o o o 9 11 o o o 9 10 o o o 9 10 o + o 9 13 o + o 10 15 o o o 10 12 o o o 10 13 o o o 10 14 o o o 10 11 o o o 11 12 o o o 11 12 + o o 11 13 o o o 11 13 o + o 11 14 o o o 11 14 o o + " + }, + { + "local_env": "I4_1/amd\nNd (2a) [S][Nd]([S])([S])([S])([S])[S]\nLi (2b) [Li].[S].[S].[S].[S].[S].[S]\nS (4e) [Nd][S]([Nd])[Nd].[Li].[Li].[Li]", + "composition": "Li2Nd2S4", + "cif_symmetrized": "data_LiNdS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiNdS2\n_chemical_formula_sum 'Li4 Nd4 S8'\n_cell_volume 360.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Nd Nd1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiNdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 10.56\n_cell_length_c 6.94\n_cell_angle_alpha 29.17\n_cell_angle_beta 54.92\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNdS2\n_chemical_formula_sum 'Li2 Nd2 S4'\n_cell_volume 180.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Nd Nd2 1 0.0 0.0 1.0 1.0\n Nd Nd3 1 0.75 0.5 0.0 1.0\n S S4 1 0.25 1.0 0.5 1.0\n S S5 1 0.75 0.0 0.5 1.0\n S S6 1 0.5 0.5 0.5 1.0\n S S7 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.0\nNd 1 4.0 2 60\nNd 2 4.0 1 60 3 180\nS 1 6.3 4 72 2 -125\nS 2 2.8 4 45 1 -55\nS 1 2.8 4 45 6 -180\nS 7 4.0 5 60 4 55", + "mbid": "mb-log-kvrh-08552", + "atom_sequences": "Li Li Nd Nd S S S S", + "atom_sequences_plusplus": "Li Li Nd Nd S S S S 7.97 10.56 6.94 29 54 41", + "crystal_text_llm": "8.0 10.6 6.9\n29 54 41\nLi\n0.50 0.00 1.00\nLi\n0.25 0.50 0.00\nNd\n0.00 0.00 1.00\nNd\n0.75 0.50 0.00\nS\n0.25 1.00 0.50\nS\n0.75 0.00 0.50\nS\n0.50 0.50 0.50\nS\n1.00 0.50 0.50", + "slices": "Li Li Nd Nd S S S S 0 6 o - + 0 6 o o o 0 4 o - + 0 7 - o o 0 7 o - + 0 5 o o o 1 4 o - o 1 4 o o - 1 7 - o o 1 5 - + - 1 5 o o o 1 6 o o - 2 7 - - + 2 7 - o o 2 6 - o o 2 6 o - + 2 5 - o + 2 4 o - o 3 5 o o o 3 5 o + - 3 4 o o - 3 4 + - o 3 6 o o o 3 7 o o - " + }, + { + "local_env": "R-3m\nHg (1a) [O].[O].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (2c) [Pt]O[Pt].[Pt]", + "composition": "HgO2Pt", + "cif_symmetrized": "data_HgPtO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 23.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural HgPtO2\n_chemical_formula_sum 'Hg3 Pt3 O6'\n_cell_volume 206.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 3 0.0 0.0 0.0 1.0\n Pt Pt1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_HgPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 7.96\n_cell_length_c 3.2\n_cell_angle_alpha 101.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 101.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPtO2\n_chemical_formula_sum 'Hg1 Pt1 O2'\n_cell_volume 68.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 1 0.13 0.38 0.13 1.0\n O O3 1 0.87 0.62 0.87 1.0\n", + "zmatrix": "Hg\nPt 1 4.3\nO 2 2.1 1 37\nO 2 2.1 3 180 1 128", + "mbid": "mb-log-kvrh-08554", + "atom_sequences": "Hg Pt O O", + "atom_sequences_plusplus": "Hg Pt O O 3.2 7.96 3.2 101 60 101", + "crystal_text_llm": "3.2 8.0 3.2\n101 60 101\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.13 0.38 0.13\nO\n0.87 0.62 0.87", + "slices": "Hg Pt O O 0 3 - - - 0 0 + o o 0 0 + o - 0 0 o o + 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 3 - o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ni]1[Se][Ti]2[Ti]1[Ti]2.[Se]\nTi (2i) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ti]1[Ti][Ni][Se][Ni]1.[Ti]", + "composition": "NiSe4Ti2", + "cif_symmetrized": "data_Ti2NiSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.36\n_cell_length_b 3.59\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2NiSe4\n_chemical_formula_sum 'Ti4 Ni2 Se8'\n_cell_volume 263.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.74 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.12 0.0 0.45 1.0\n Se Se3 4 0.12 0.5 0.95 1.0\n", + "cif_p1": "data_Ti2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.17\n_cell_length_c 6.92\n_cell_angle_alpha 116.26\n_cell_angle_beta 105.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2NiSe4\n_chemical_formula_sum 'Ti2 Ni1 Se4'\n_cell_volume 131.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.74 0.5 1.0\n Ti Ti1 1 0.25 0.26 0.5 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.62 0.95 0.24 1.0\n Se Se4 1 0.38 0.05 0.76 1.0\n Se Se5 1 0.88 0.55 0.77 1.0\n Se Se6 1 0.12 0.45 0.23 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nNi 2 3.0 1 90\nSe 1 2.6 2 135 3 37\nSe 2 2.6 3 124 1 -149\nSe 2 2.6 1 47 5 3\nSe 3 2.5 1 25 2 93", + "mbid": "mb-log-kvrh-08558", + "atom_sequences": "Ti Ti Ni Se Se Se Se", + "atom_sequences_plusplus": "Ti Ti Ni Se Se Se Se 3.59 6.17 6.92 116 105 90", + "crystal_text_llm": "3.6 6.2 6.9\n116 105 90\nTi\n0.75 0.74 0.50\nTi\n0.25 0.26 0.50\nNi\n0.00 0.00 0.00\nSe\n0.62 0.95 0.24\nSe\n0.38 0.05 0.76\nSe\n0.88 0.55 0.77\nSe\n0.12 0.45 0.23", + "slices": "Ti Ti Ni Se Se Se Se 0 6 o o o 0 6 + o o 0 3 o o o 0 4 o + o 0 4 + + o 0 5 o o o 0 2 + + + 1 2 o o o 1 3 - - o 1 3 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 4 o o o 2 5 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 6 o o o " + }, + { + "local_env": "I-4m2\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nFe (1c) [O][Fe]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Fe]O[Ni].[Li][Fe][Li]\nO (2f) [Li][Ni]O[Fe].[Li][Ni][Li]", + "composition": "FeLi2NiO4", + "cif_symmetrized": "data_Li2FeNiO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2FeNiO4\n_chemical_formula_sum 'Li4 Fe2 Ni2 O8'\n_cell_volume 142.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Fe Fe2 2 0.0 0.5 0.25 1.0\n Ni Ni3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.23 1.0\n O O5 4 0.0 0.5 0.02 1.0\n", + "cif_p1": "data_Li2FeNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 132.99\n_cell_angle_beta 132.99\n_cell_angle_gamma 68.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeNiO4\n_chemical_formula_sum 'Li2 Fe1 Ni1 O4'\n_cell_volume 71.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nFe 1 2.9 2 61\nNi 3 2.9 1 61 2 -111\nO 3 2.0 4 44 1 126\nO 4 2.0 3 44 1 54\nO 3 2.0 2 44 6 -180\nO 2 2.3 7 94 6 180", + "mbid": "mb-log-kvrh-08561", + "atom_sequences": "Li Li Fe Ni O O O O", + "atom_sequences_plusplus": "Li Li Fe Ni O O O O 5.13 5.13 5.13 132 132 68", + "crystal_text_llm": "5.1 5.1 5.1\n132 132 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nFe\n0.75 0.25 0.50\nNi\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", + "slices": "Li Li Fe Ni O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [Ta]1234[Ta]567[Co]89%102[Ta]2%111[Co]1%12%133[Co]3%1445[Ta]456[Co]6%1578[Co]789%11[Ta]921[Co]%13%144([Co]%10%12367)[Ta]5%1589\nTa (4f) [Co]1234[Co]567[Co]891[Ta]1%10%113[Co]3%122[Ta]2%1345[Co]456[Ta]6%1478[Co]791[Co]189%11[Co]%11%15%10%12[Co]%10%1232[Co]23%134[Co]4%1356[Co]%1471([Ta]8%11%1024)[Ta]9%15%123%13\nCo (6h) [Co]12345[Co]6789[Co]%10%11%122[Co]2%13%141[Co]136%10[Ta]367[Co]7%10%155[Co]5%16%174[Ta]8%11([Ta]9375)[Ta]%12%13%16[Ta]%14%15%17[Ta]216%10", + "composition": "Co8Ta4", + "cif_symmetrized": "data_TaCo2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TaCo2\n_chemical_formula_sum 'Ta4 Co8'\n_cell_volume 152.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.33 0.67 0.06 1.0\n Co Co1 6 0.17 0.34 0.75 1.0\n Co Co2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TaCo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCo2\n_chemical_formula_sum 'Ta4 Co8'\n_cell_volume 152.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.67 0.33 0.56 1.0\n Ta Ta1 1 0.33 0.67 0.44 1.0\n Ta Ta2 1 0.33 0.67 0.06 1.0\n Ta Ta3 1 0.67 0.33 0.94 1.0\n Co Co4 1 0.0 0.0 0.5 1.0\n Co Co5 1 0.0 0.0 0.0 1.0\n Co Co6 1 0.17 0.34 0.75 1.0\n Co Co7 1 0.17 0.83 0.75 1.0\n Co Co8 1 0.66 0.83 0.75 1.0\n Co Co9 1 0.83 0.66 0.25 1.0\n Co Co10 1 0.83 0.17 0.25 1.0\n Co Co11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Ta\nTa 1 2.9\nTa 2 2.9 1 110\nTa 1 2.9 2 110 3 180\nCo 2 2.8 1 58 3 90\nCo 3 2.8 5 61 2 180\nCo 5 2.4 1 64 4 34\nCo 7 2.4 2 65 5 -147\nCo 8 2.4 7 60 1 -35\nCo 2 2.8 3 59 1 30\nCo 10 2.4 1 65 5 -92\nCo 11 2.4 10 60 5 29", + "mbid": "mb-log-kvrh-08562", + "atom_sequences": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co", + "atom_sequences_plusplus": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co 4.77 4.77 7.75 90 90 119", + "crystal_text_llm": "4.8 4.8 7.7\n90 90 119\nTa\n0.67 0.33 0.56\nTa\n0.33 0.67 0.44\nTa\n0.33 0.67 0.06\nTa\n0.67 0.33 0.94\nCo\n0.00 0.00 0.50\nCo\n0.00 0.00 0.00\nCo\n0.17 0.34 0.75\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.66 0.25\nCo\n0.83 0.17 0.25\nCo\n0.34 0.17 0.25", + "slices": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 + o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 5 o o o 2 5 o + o 2 5 + + o 2 3 - o - 2 3 o o - 2 3 o + - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + o + 3 5 + + + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 9 - - o 4 8 - - o 4 10 - o o 4 7 o - o 4 11 o o o 4 6 o o o 5 8 - - - 5 9 - - o 5 10 - o o 5 7 o - - 5 6 o o - 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "I-42d\nGe (2a) [S][Ge]([S])([S])[S]\nS (4d) [Ge]S[Ge]", + "composition": "Ge2S4", + "cif_symmetrized": "data_GeS2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 9.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural GeS2\n_chemical_formula_sum 'Ge4 S8'\n_cell_volume 304.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.0 0.0 0.0 1.0\n S S1 8 0.22 0.25 0.12 1.0\n", + "cif_p1": "data_GeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 6.12\n_cell_angle_alpha 118.21\n_cell_angle_beta 118.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeS2\n_chemical_formula_sum 'Ge2 S4'\n_cell_volume 152.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge4 1 0.25 0.75 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n S S0 1 0.9 0.88 0.25 1.0\n S S1 1 0.62 0.1 0.75 1.0\n S S2 1 0.35 0.38 0.25 1.0\n S S3 1 0.12 0.65 0.75 1.0\n", + "zmatrix": "Ge\nGe 1 3.7\nS 1 4.9 2 95\nS 2 4.0 1 78 3 90\nS 2 2.3 1 35 4 -68\nS 1 2.3 5 105 2 51", + "mbid": "mb-log-kvrh-08566", + "atom_sequences": "Ge Ge S S S S", + "atom_sequences_plusplus": "Ge Ge S S S S 5.79 5.79 6.12 118 118 90", + "crystal_text_llm": "5.8 5.8 6.1\n118 118 90\nGe\n0.25 0.75 0.50\nGe\n0.00 0.00 0.00\nS\n0.90 0.88 0.25\nS\n0.62 0.10 0.75\nS\n0.35 0.38 0.25\nS\n0.12 0.65 0.75", + "slices": "Ge Ge S S S S 0 5 o o o 0 2 - o o 0 4 o o o 0 3 o + o 1 2 - - o 1 3 - o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "P1\nO (1a) [Mn]O[Co].[Mn].[Mn]\nO (1a) [Mn]O[Co].[Mn][Mn]\nO (1a) [Mn]O[Mn].[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])[O]", + "composition": "Co4Mn8O16", + "cif_symmetrized": "data_Mn2CoO4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 6.16\n_cell_length_b 6.2\n_cell_length_c 8.27\n_cell_angle_alpha 89.91\n_cell_angle_beta 89.59\n_cell_angle_gamma 83.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CoO4\n_chemical_formula_sum 'Mn8 Co4 O16'\n_cell_volume 314.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.01 0.0 1.0\n Mn Mn1 1 0.0 0.75 0.37 1.0\n Mn Mn2 1 0.01 0.26 0.38 1.0\n Mn Mn3 1 0.25 1.0 0.62 1.0\n Mn Mn4 1 0.49 0.74 0.87 1.0\n Mn Mn5 1 0.49 0.25 0.88 1.0\n Mn Mn6 1 0.75 0.0 0.62 1.0\n Mn Mn7 1 0.75 0.5 0.13 1.0\n Co Co8 1 0.0 0.5 0.75 1.0\n Co Co9 1 0.25 0.5 0.13 1.0\n Co Co10 1 0.5 1.0 0.25 1.0\n Co Co11 1 0.5 0.5 0.5 1.0\n O O12 1 0.01 0.73 0.14 1.0\n O O13 1 0.01 0.23 0.61 1.0\n O O14 1 0.02 0.29 0.14 1.0\n O O15 1 0.23 0.01 0.39 1.0\n O O16 1 0.24 0.51 0.36 1.0\n O O17 1 0.26 0.49 0.89 1.0\n O O18 1 0.27 0.99 0.86 1.0\n O O19 1 0.48 0.71 0.12 1.0\n O O20 1 0.49 0.27 0.11 1.0\n O O21 1 0.49 0.76 0.63 1.0\n O O22 1 0.51 0.24 0.64 1.0\n O O23 1 0.73 0.01 0.86 1.0\n O O24 1 0.73 0.51 0.89 1.0\n O O25 1 0.77 0.49 0.36 1.0\n O O26 1 0.77 0.99 0.38 1.0\n O O27 1 0.99 0.77 0.61 1.0\n", + "cif_p1": "data_Mn2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.16\n_cell_length_c 8.27\n_cell_angle_alpha 89.59\n_cell_angle_beta 89.91\n_cell_angle_gamma 83.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CoO4\n_chemical_formula_sum 'Mn8 Co4 O16'\n_cell_volume 314.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.99 1.0 1.0 1.0\n Mn Mn1 1 0.75 0.51 0.12 1.0\n Mn Mn2 1 0.74 0.99 0.62 1.0\n Mn Mn3 1 0.26 0.51 0.13 1.0\n Mn Mn4 1 1.0 0.25 0.38 1.0\n Mn Mn5 1 0.25 1.0 0.63 1.0\n Mn Mn6 1 0.5 0.25 0.87 1.0\n Mn Mn7 1 0.0 0.75 0.38 1.0\n Co Co8 1 0.5 1.0 0.25 1.0\n Co Co9 1 0.5 0.5 0.5 1.0\n Co Co10 1 0.5 0.75 0.87 1.0\n Co Co11 1 0.0 0.5 0.75 1.0\n O O12 1 0.77 0.99 0.39 1.0\n O O13 1 0.01 0.73 0.14 1.0\n O O14 1 0.49 0.27 0.11 1.0\n O O15 1 0.01 0.23 0.62 1.0\n O O16 1 0.51 0.74 0.11 1.0\n O O17 1 0.76 0.49 0.36 1.0\n O O18 1 0.99 0.27 0.14 1.0\n O O19 1 0.51 0.23 0.64 1.0\n O O20 1 0.24 0.51 0.37 1.0\n O O21 1 0.27 0.99 0.86 1.0\n O O22 1 0.23 0.01 0.39 1.0\n O O23 1 0.73 0.51 0.89 1.0\n O O24 1 0.49 0.76 0.64 1.0\n O O25 1 0.71 0.98 0.86 1.0\n O O26 1 0.99 0.77 0.61 1.0\n O O27 1 0.29 0.52 0.88 1.0\n", + "zmatrix": "Mn\nMn 1 8.1\nMn 1 3.4 2 25\nMn 2 3.1 3 93 1 129\nMn 2 3.0 3 73 4 -118\nMn 3 3.0 4 57 1 -88\nMn 6 5.1 5 51 3 -109\nMn 4 2.9 6 32 2 180\nCo 2 3.4 3 42 6 53\nCo 7 3.4 6 42 5 -24\nCo 6 2.9 3 61 7 30\nCo 7 3.4 8 33 6 95\nO 3 2.0 9 30 10 110\nO 4 2.0 8 41 9 -94\nO 4 2.0 2 48 10 -95\nO 12 2.0 7 82 8 77\nO 2 2.0 9 30 4 36\nO 5 2.0 10 29 2 32\nO 2 2.0 5 42 18 176\nO 7 2.0 10 30 16 70\nO 8 2.0 4 42 10 -24\nO 6 1.9 11 42 3 -120\nO 16 2.7 21 64 20 -74\nO 11 2.0 7 47 20 -92\nO 11 1.9 6 42 10 22\nO 3 2.0 11 41 1 -22\nO 3 2.0 13 84 26 90\nO 7 2.0 11 41 12 -22", + "mbid": "mb-log-kvrh-08569", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 6.2 6.16 8.27 89 89 83", + "crystal_text_llm": "6.2 6.2 8.3\n89 89 83\nMn\n0.99 1.00 1.00\nMn\n0.75 0.51 0.12\nMn\n0.74 0.99 0.62\nMn\n0.26 0.51 0.13\nMn\n1.00 0.25 0.38\nMn\n0.25 1.00 0.63\nMn\n0.50 0.25 0.87\nMn\n0.00 0.75 0.38\nCo\n0.50 1.00 0.25\nCo\n0.50 0.50 0.50\nCo\n0.50 0.75 0.87\nCo\n0.00 0.50 0.75\nO\n0.77 0.99 0.39\nO\n0.01 0.73 0.14\nO\n0.49 0.27 0.11\nO\n0.01 0.23 0.62\nO\n0.51 0.74 0.11\nO\n0.76 0.49 0.36\nO\n0.99 0.27 0.14\nO\n0.51 0.23 0.64\nO\n0.24 0.51 0.37\nO\n0.27 0.99 0.86\nO\n0.23 0.01 0.39\nO\n0.73 0.51 0.89\nO\n0.49 0.76 0.64\nO\n0.71 0.98 0.86\nO\n0.99 0.77 0.61\nO\n0.29 0.52 0.88", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 0 25 o o o 0 13 + o + 0 21 + o o 0 18 o + + 1 14 o o o 1 16 o o o 1 23 o o - 1 18 o o o 1 17 o o o 1 13 + o o 2 25 o o o 2 24 o o o 2 19 o + o 2 26 o o o 2 12 o o o 2 15 + + o 3 18 - o o 3 20 o o o 3 13 o o o 3 14 o o o 3 16 o o o 3 27 o o - 4 12 o - o 4 18 o o o 4 17 o o o 4 22 + o o 4 15 + o o 4 20 + o o 5 26 - o o 5 22 o + o 5 15 o + o 5 24 o o o 5 21 o o o 5 19 o + o 6 21 o - o 6 14 o o + 6 27 o o o 6 19 o o o 6 25 o - o 6 23 o o o 7 17 - o o 7 26 - o o 7 12 - o o 7 20 o o o 7 13 o o o 7 22 o + o 8 16 o o o 8 22 o + o 8 12 o o o 8 14 o + o 9 19 o o o 9 20 o o o 9 17 o o o 9 24 o o o 10 27 o o o 10 24 o o o 10 21 o o o 10 16 o o + 10 23 o o o 10 25 o o o 11 15 o o o 11 23 - o o 11 26 - o o 11 27 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [Cu]12[Y@]34[Cu@]56[Y@]72[Cu@@]28[Y@@]91[Cu@@]14[Y]4%1062[Cu@@]23[Y@]35[Cu@@]7%10[Y@]58[Cu@@]94[Y@@]12[Cu]35\nCu (1b) [Cu@@]123[Y]4567[Y]89%101[Y]1%11%123[Y]3%1324[Cu]2581[Y]1458[Cu@@]63[Y]365[Cu@@]%12%13[Y@@]53[Cu@]%10%11[Y]24([Cu@]791)[Cu@@]865", + "composition": "CuY", + "cif_symmetrized": "data_YCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YCu\n_chemical_formula_sum 'Y1 Cu1'\n_cell_volume 42.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu\n_chemical_formula_sum 'Y1 Cu1'\n_cell_volume 42.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nCu 1 3.0", + "mbid": "mb-log-kvrh-08574", + "atom_sequences": "Y Cu", + "atom_sequences_plusplus": "Y Cu 3.48 3.48 3.48 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nY\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50", + "slices": "Y Cu 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mbm\nSn (2a) [Sn]123[Ni]456[Hf]789%10[Ni]%11%123[Hf]3%1358[Hf]58%146[Ni]6%151[Hf]1475[Hf]457%15[Ni]%15%162[Hf]2864[Hf]%113%15([Hf]9%125%16[Sn]%1017)[Sn]%13%142\nNi (4g) [Hf]12345[Sn@@]67[Hf]89%101[Ni]1%11%123[Hf]3%1326[Hf]265%11[Ni]481[Hf]1%102[Hf]79%123[Sn@]%1361\nHf (4h) [Sn]1[Ni]2[Sn][Ni]3[Ni]1[Hf]1423[Ni]2[Sn][Ni]4[Ni]1[Sn]2", + "composition": "Hf4Ni4Sn2", + "cif_symmetrized": "data_Hf2Ni2Sn\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 3.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Hf2Ni2Sn\n_chemical_formula_sum 'Hf4 Ni4 Sn2'\n_cell_volume 169.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.17 0.67 0.5 1.0\n Ni Ni1 4 0.13 0.37 0.0 1.0\n Sn Sn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.06\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ni2Sn\n_chemical_formula_sum 'Hf4 Ni4 Sn2'\n_cell_volume 169.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.17 0.67 1.0\n Hf Hf1 1 0.5 0.83 0.33 1.0\n Hf Hf2 1 0.5 0.67 0.83 1.0\n Hf Hf3 1 0.5 0.33 0.17 1.0\n Ni Ni4 1 0.0 0.87 0.63 1.0\n Ni Ni5 1 0.0 0.63 0.13 1.0\n Ni Ni6 1 0.0 0.37 0.87 1.0\n Ni Ni7 1 0.0 0.13 0.37 1.0\n Sn Sn8 1 0.0 0.5 0.5 1.0\n Sn Sn9 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.7 1 45\nHf 2 3.7 1 45 3 180\nNi 3 2.7 2 46 1 -119\nNi 2 2.7 4 46 5 -77\nNi 1 2.7 3 46 5 -76\nNi 4 2.7 1 46 6 -77\nSn 6 2.8 8 45 5 0\nSn 8 2.8 4 70 6 100", + "mbid": "mb-log-kvrh-08580", + "atom_sequences": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn 3.39 7.06 7.06 90 90 90", + "crystal_text_llm": "3.4 7.1 7.1\n90 90 90\nHf\n0.50 0.17 0.67\nHf\n0.50 0.83 0.33\nHf\n0.50 0.67 0.83\nHf\n0.50 0.33 0.17\nNi\n0.00 0.87 0.63\nNi\n0.00 0.63 0.13\nNi\n0.00 0.37 0.87\nNi\n0.00 0.13 0.37\nSn\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn 0 7 o o o 0 7 + o o 0 4 o - o 0 4 + - o 0 9 o o + 0 9 + o + 0 8 o o o 0 8 + o o 0 6 o o o 0 6 + o o 1 5 o o o 1 5 + o o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + + o 1 7 o + o 1 7 + + o 1 4 o o o 1 4 + o o 2 8 o o o 2 8 + o o 2 5 o o + 2 5 + o + 2 6 o o o 2 6 + o o 2 4 o o o 2 4 + o o 2 9 o + + 2 9 + + + 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 6 o o - 3 6 + o - 3 8 o o o 3 8 + o o 4 8 o o o 4 7 o + o 4 9 o + + 5 6 o o - 5 8 o o o 5 9 o + o 6 9 o o + 6 8 o o o 7 9 o o o 7 8 o o o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "P6_3/mmc\nLu (2a) [O][Lu]([O])([O])([O])([O])[O]\nO (2b) [Ga]O[Ga].[Ga]\nGa (2c) [O][Ga]([O])[O].[O].[O]\nO (4f) [Ga]O[Lu].[Lu][Lu]", + "composition": "Ga2Lu2O6", + "cif_symmetrized": "data_LuGaO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LuGaO3\n_chemical_formula_sum 'Lu2 Ga2 O6'\n_cell_volume 121.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.09 1.0\n O O3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LuGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuGaO3\n_chemical_formula_sum 'Lu2 Ga2 O6'\n_cell_volume 121.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 1.0 0.0 1.0 1.0\n Lu Lu1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.09 1.0\n O O5 1 0.0 0.0 0.25 1.0\n O O6 1 0.33 0.67 0.41 1.0\n O O7 1 1.0 1.0 0.75 1.0\n O O8 1 0.67 0.33 0.91 1.0\n O O9 1 0.67 0.33 0.59 1.0\n", + "zmatrix": "Lu\nLu 1 6.8\nGa 2 3.5 1 135\nGa 1 3.5 2 16 3 37\nO 3 1.9 2 146 4 145\nO 3 2.0 5 90 2 0\nO 3 1.9 2 34 6 -180\nO 4 2.0 7 77 2 -167\nO 4 1.9 1 34 8 -64\nO 4 1.9 2 34 8 -65", + "mbid": "mb-log-kvrh-08585", + "atom_sequences": "Lu Lu Ga Ga O O O O O O", + "atom_sequences_plusplus": "Lu Lu Ga Ga O O O O O O 3.46 3.46 11.71 90 90 120", + "crystal_text_llm": "3.5 3.5 11.7\n90 89 120\nLu\n1.00 0.00 1.00\nLu\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nO\n0.33 0.67 0.09\nO\n0.00 0.00 0.25\nO\n0.33 0.67 0.41\nO\n1.00 1.00 0.75\nO\n0.67 0.33 0.91\nO\n0.67 0.33 0.59", + "slices": "Lu Lu Ga Ga O O O O O O 0 4 o - + 0 4 + - + 0 4 + o + 0 8 o o o 0 8 o - o 0 8 + o o 1 6 - - o 1 6 o o o 1 6 o - o 1 9 - o o 1 9 - - o 1 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 4 o o o 2 6 o o o 3 7 - - o 3 7 o o o 3 7 o - o 3 8 o o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nLa (2a) [La]1234[La]567[La]893[La]3%10%11[La]%12%132[La]2%141[La]1%155[La]5%166[La]68%10[La]8%105[La]521[La]3%128[La]479%11%13%14%15%166%105\nLa (2c) [La]1234[La]567[La]891[La]1%10%11[La]%12%136[La]6%14%15[La]%1635[La]356[La]6%172[La]281[La]136[La]%10%12%14[La]479%11%13%15%165%1721", + "composition": "La4", + "cif_symmetrized": "data_La\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 148.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.0 0.0 1.0\n La La1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 148.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n La La1 1 0.0 0.0 0.5 1.0\n La La2 1 0.33 0.67 0.25 1.0\n La La3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "La\nLa 1 6.0\nLa 2 3.7 1 36\nLa 2 3.7 3 119 1 145", + "mbid": "mb-log-kvrh-08600", + "atom_sequences": "La La La La", + "atom_sequences_plusplus": "La La La La 3.77 3.77 12.06 90 90 120", + "crystal_text_llm": "3.8 3.8 12.1\n90 90 120\nLa\n0.00 0.00 0.00\nLa\n0.00 0.00 0.50\nLa\n0.33 0.67 0.25\nLa\n0.67 0.33 0.75", + "slices": "La La La La 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "C2/m\nFe (1a) [Ge]1[Fe@]23[Ge]4[Fe]563[Ge]2[Fe]2345[Fe]451[Ge]2[Fe@@]5([Ge]34)[Ge]6\nFe (1c) [Ge]12[Fe@]34[Ge]5[Fe]6782[Ge]3[Fe@@]45[Ge]8[Fe@]23[Fe@@]1([Ge]62)[Ge]73\nGe (2i) [Ge]1[Fe@]23[Fe@]45[Fe@]62[Fe]2[Fe@@]7([Fe@]81[Ge@]34[Fe@]78[Ge]5)[Ge]62\nFe (2i) [Ge]1[Fe]234[Ge][Ge@]56[Fe]7892[Fe]21([Ge@@]37[Fe@@]13[Ge@@]48[Fe@]63[Ge@]921)[Ge]5\nGe (2i) [Ge]1[Fe]2[Ge]3[Fe]452[Ge@]26[Fe@@]1([Ge][Fe]34)[Fe]2[Fe]56", + "composition": "Fe4Ge4", + "cif_symmetrized": "data_FeGe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.88\n_cell_length_b 3.92\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural FeGe\n_chemical_formula_sum 'Fe8 Ge8'\n_cell_volume 221.07\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.21 0.0 0.36 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Fe Fe2 2 0.0 0.0 0.5 1.0\n Ge Ge3 4 0.07 0.5 0.3 1.0\n Ge Ge4 4 0.18 0.0 0.84 1.0\n", + "cif_p1": "data_FeGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 4.89\n_cell_length_c 6.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 108.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGe\n_chemical_formula_sum 'Fe4 Ge4'\n_cell_volume 110.54\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.0 1.0\n Fe Fe2 1 0.79 0.64 0.59 1.0\n Fe Fe3 1 0.21 0.36 0.41 1.0\n Ge Ge4 1 0.18 0.84 0.37 1.0\n Ge Ge5 1 0.82 0.16 0.63 1.0\n Ge Ge6 1 0.43 0.7 0.86 1.0\n Ge Ge7 1 0.57 0.3 0.14 1.0\n", + "zmatrix": "Fe\nFe 1 2.4\nFe 2 3.9 1 88\nFe 3 2.5 1 28 2 91\nGe 2 2.4 4 57 3 -53\nGe 3 2.4 4 66 1 -81\nGe 3 2.5 4 68 5 86\nGe 2 2.4 1 61 4 68", + "mbid": "mb-log-kvrh-08618", + "atom_sequences": "Fe Fe Fe Fe Ge Ge Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Ge Ge Ge Ge 3.92 4.89 6.25 103 108 90", + "crystal_text_llm": "3.9 4.9 6.3\n103 108 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.00\nFe\n0.79 0.64 0.59\nFe\n0.21 0.36 0.41\nGe\n0.18 0.84 0.37\nGe\n0.82 0.16 0.63\nGe\n0.43 0.70 0.86\nGe\n0.57 0.30 0.14", + "slices": "Fe Fe Fe Fe Ge Ge Ge Ge 0 2 - - - 0 6 - - - 0 6 o - - 0 1 o o o 0 1 o - o 0 5 - o - 0 7 - o o 0 7 o o o 0 4 o - o 0 3 o o o 1 5 - o - 1 7 - o o 1 7 o o o 1 6 - o - 1 6 o o - 1 2 - o - 1 3 o o o 1 4 o o o 2 7 o o o 2 3 o o o 2 3 + o o 2 5 o + o 2 5 o o o 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o - o 3 6 o o o 4 5 - + o 4 5 o + o 6 7 o o + " + }, + { + "local_env": "C2/m\nV (1a) [S][V]([S])([S])([S])([S])[S]\nS (2i) [Cr]S1([Cr])[Cr][V]1\nS (2i) [Cr][S]123[Cr][V]3[V]2[Cr]1\nCr (2i) [S][Cr]([S])([S])([S])([S])[S]", + "composition": "Cr2S4V", + "cif_symmetrized": "data_V(CrS2)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.5\n_cell_length_b 3.42\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V(CrS2)2\n_chemical_formula_sum 'V2 Cr4 S8'\n_cell_volume 229.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Cr Cr1 4 0.24 0.5 0.72 1.0\n S S2 4 0.12 0.0 0.45 1.0\n S S3 4 0.13 0.5 0.97 1.0\n", + "cif_p1": "data_V(CrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.11\n_cell_length_c 6.48\n_cell_angle_alpha 117.72\n_cell_angle_beta 105.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V(CrS2)2\n_chemical_formula_sum 'V1 Cr2 S4'\n_cell_volume 114.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.26 0.28 0.52 1.0\n Cr Cr2 1 0.74 0.72 0.48 1.0\n S S3 1 0.12 0.45 0.25 1.0\n S S4 1 0.88 0.55 0.75 1.0\n S S5 1 0.37 0.03 0.73 1.0\n S S6 1 0.63 0.97 0.27 1.0\n", + "zmatrix": "V\nCr 1 2.8\nCr 2 3.3 1 89\nS 3 2.4 2 45 1 36\nS 2 2.4 3 45 4 -180\nS 2 2.5 5 96 1 128\nS 3 2.5 4 96 5 -173", + "mbid": "mb-log-kvrh-08624", + "atom_sequences": "V Cr Cr S S S S", + "atom_sequences_plusplus": "V Cr Cr S S S S 3.42 6.11 6.48 117 105 90", + "crystal_text_llm": "3.4 6.1 6.5\n117 105 90\nV\n0.00 0.00 0.00\nCr\n0.26 0.28 0.52\nCr\n0.74 0.72 0.48\nS\n0.12 0.45 0.25\nS\n0.88 0.55 0.75\nS\n0.37 0.03 0.73\nS\n0.63 0.97 0.27", + "slices": "V Cr Cr S S S S 0 4 - - - 0 2 - - - 0 6 - - o 0 6 o - o 0 5 - o - 0 5 o o - 0 3 o o o 0 1 o o o 1 6 - - o 1 6 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o + o 2 5 + + o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Sc@]123[Sc@]45[Sc@@]63[Sc]378[Sc@]92[Sc@]21[Sc@]14[Sc]4%105[Sc]567[Al]6784[Sc]421[Sc]396[Sc]%10574\nSc (3c) [Sc@]123[Sc@]45[Al@]63[Sc]378[Al@]92[Sc@@]21[Sc@@]15[Al]5%104[Sc]467[Sc]6785[Al]521[Sc]396[Sc]%10475", + "composition": "AlSc3", + "cif_symmetrized": "data_Sc3Al\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3Al\n_chemical_formula_sum 'Sc3 Al1'\n_cell_volume 86.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Al\n_chemical_formula_sum 'Sc3 Al1'\n_cell_volume 86.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.0 0.5 1.0\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nAl 3 3.1 1 60 2 -71", + "mbid": "mb-log-kvrh-08629", + "atom_sequences": "Sc Sc Sc Al", + "atom_sequences_plusplus": "Sc Sc Sc Al 4.43 4.43 4.43 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", + "slices": "Sc Sc Sc Al 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nNd (1h) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Nd]3[Cu]1[Nd]23\nO (2s) O1[Cu]2[Nd]3[Cu]1[Nd]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2Cu3NdO7", + "cif_symmetrized": "data_Ba2NdCu3O7\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.89\n_cell_length_b 3.96\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural Ba2NdCu3O7\n_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'\n_cell_volume 183.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.18 1.0\n Nd Nd1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.35 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O4 2 0.0 0.0 0.16 1.0\n O O5 2 0.0 0.5 0.37 1.0\n O O6 2 0.5 0.0 0.37 1.0\n O O7 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2NdCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.96\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NdCu3O7\n_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'\n_cell_volume 183.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.5 0.5 0.82 1.0\n Ba Ba11 1 0.5 0.5 0.18 1.0\n Nd Nd12 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.84 1.0\n O O1 1 0.0 0.0 0.16 1.0\n O O2 1 0.0 0.5 0.63 1.0\n O O3 1 0.0 0.5 0.37 1.0\n O O4 1 0.5 0.0 0.63 1.0\n O O5 1 0.5 0.0 0.37 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 7.6\nNd 2 3.8 1 0\nCu 3 3.3 1 57 2 0\nCu 3 3.3 2 57 4 0\nCu 2 3.5 5 73 3 -180\nO 4 2.3 1 54 3 180\nO 6 1.9 5 0 2 0\nO 4 2.0 3 48 1 69\nO 5 2.0 3 48 2 -69\nO 4 2.0 3 48 9 -139\nO 5 2.0 3 48 10 139\nO 6 2.0 8 90 2 -45", + "mbid": "mb-log-kvrh-08635", + "atom_sequences": "Ba Ba Nd Cu Cu Cu O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Nd Cu Cu Cu O O O O O O O 3.89 3.96 11.9 90 90 90", + "crystal_text_llm": "3.9 4.0 11.9\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nNd\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16\nO\n0.00 0.50 0.63\nO\n0.00 0.50 0.37\nO\n0.50 0.00 0.63\nO\n0.50 0.00 0.37\nO\n0.00 0.50 0.00", + "slices": "Ba Ba Nd Cu Cu Cu O O O O O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 8 o o o 0 8 + o o 0 12 o o + 0 12 + o + 0 10 o o o 0 10 o + o 1 7 o o o 1 7 o + o 1 7 + o o 1 7 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 12 o o o 1 12 + o o 1 9 o o o 1 9 + o o 1 11 o o o 1 11 o + o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 + o o 2 11 o o o 2 11 o + o 2 10 o o o 2 10 o + o 3 10 - o o 3 10 o o o 3 8 o - o 3 8 o o o 3 6 o o o 4 11 - o o 4 11 o o o 4 9 o - o 4 9 o o o 4 7 o o o 5 12 o - o 5 12 o o o 5 6 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F]\nNa (1b) F[Na].[F].[F].[F].[F].[F].[F].[F]\nNa (2d) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (8m) F[Hf](F)(F)F.F[Na].F[Na].[F].[Na]", + "composition": "F8HfNa3", + "cif_symmetrized": "data_Na3HfF8\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 10.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na3HfF8\n_chemical_formula_sum 'Na6 Hf2 F16'\n_cell_volume 312.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 2 0.0 0.0 0.5 1.0\n Hf Hf2 2 0.0 0.0 0.0 1.0\n F F3 16 0.23 0.23 0.11 1.0\n", + "cif_p1": "data_Na3HfF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 6.6\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3HfF8\n_chemical_formula_sum 'Na3 Hf1 F8'\n_cell_volume 156.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.75 0.25 0.5 1.0\n Na Na2 1 0.25 0.75 0.5 1.0\n Hf Hf3 1 0.0 0.0 0.0 1.0\n F F4 1 0.34 0.34 0.23 1.0\n F F5 1 0.89 0.34 0.23 1.0\n F F6 1 0.34 0.89 0.23 1.0\n F F7 1 0.89 0.89 0.23 1.0\n F F8 1 0.11 0.11 0.77 1.0\n F F9 1 0.66 0.11 0.77 1.0\n F F10 1 0.11 0.66 0.77 1.0\n F F11 1 0.66 0.66 0.77 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 60\nHf 1 3.8 2 60 3 -71\nF 4 2.1 2 35 3 35\nF 2 2.4 1 38 5 167\nF 3 2.4 1 38 5 -167\nF 1 2.4 6 75 7 63\nF 2 4.6 3 66 4 -75\nF 2 2.4 9 33 5 -176\nF 3 2.4 9 33 5 176\nF 2 2.4 3 38 11 -59", + "mbid": "mb-log-kvrh-08657", + "atom_sequences": "Na Na Na Hf F F F F F F F F", + "atom_sequences_plusplus": "Na Na Na Hf F F F F F F F F 5.38 5.38 6.6 114 114 90", + "crystal_text_llm": "5.4 5.4 6.6\n114 114 90\nNa\n0.50 0.50 0.00\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nHf\n0.00 0.00 0.00\nF\n0.34 0.34 0.23\nF\n0.89 0.34 0.23\nF\n0.34 0.89 0.23\nF\n0.89 0.89 0.23\nF\n0.11 0.11 0.77\nF\n0.66 0.11 0.77\nF\n0.11 0.66 0.77\nF\n0.66 0.66 0.77", + "slices": "Na Na Na Hf F F F F F F F F 0 4 o o o 0 8 o o - 0 10 o o - 0 6 o o o 0 9 o o - 0 5 o o o 0 7 o o o 0 11 o o - 1 6 o - o 1 9 o o o 1 4 o o o 1 11 o o o 1 7 o - o 1 8 + o o 1 5 o o o 1 10 + o o 2 5 - o o 2 10 o o o 2 7 - o o 2 8 o + o 2 4 o o o 2 11 o o o 2 6 o o o 2 9 o + o 3 11 - - - 3 7 - - o 3 9 - o - 3 5 - o o 3 10 o - - 3 6 o - o 3 8 o o - 3 4 o o o 4 8 o o - 4 5 - o o 4 6 o - o 5 9 o o - 5 7 o - o 6 10 o o - 6 7 - o o 7 11 o o - 8 9 - o o 8 10 o - o 9 11 o - o 10 11 - o o " + }, + { + "local_env": "Cmmm\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1b) [O][W](O[W]([O])[O])[O]\nO (1d) [W]O[W]\nW (2i) [O][W]([O])([O])([O])([O])[O].[O]\nO (2j) [W]O[W]\nO (4p) [O][W]1([O])O[W]([O])([O])O[W](O1)([O])([O])[O]", + "composition": "O8W3", + "cif_symmetrized": "data_W3O8\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.5\n_cell_length_b 10.68\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W6 O16'\n_cell_volume 267.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.0 0.32 0.0 1.0\n W W1 2 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.15 0.0 1.0\n O O3 4 0.0 0.31 0.5 1.0\n O O4 2 0.0 0.0 0.5 1.0\n O O5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 117.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W3 O8'\n_cell_volume 133.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W8 1 0.0 0.68 0.32 1.0\n W W9 1 0.0 0.32 0.68 1.0\n W W10 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.97 0.66 1.0\n O O1 1 0.0 0.03 0.34 1.0\n O O2 1 0.0 0.66 0.97 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.0 0.34 0.03 1.0\n O O6 1 0.5 0.69 0.31 1.0\n O O7 1 0.5 0.31 0.69 1.0\n", + "zmatrix": "W\nW 1 3.9\nW 1 3.8 2 59\nO 1 2.1 2 80 3 -180\nO 3 2.0 2 22 1 180\nO 2 2.1 4 51 5 180\nO 2 2.0 1 0 4 0\nO 3 1.9 5 90 7 90\nO 3 2.0 1 22 7 -180\nO 1 1.9 7 92 4 90\nO 2 1.9 7 92 5 90", + "mbid": "mb-log-kvrh-08664", + "atom_sequences": "W W W O O O O O O O O", + "atom_sequences_plusplus": "W W W O O O O O O O O 3.86 6.25 6.25 117 90 90", + "crystal_text_llm": "3.9 6.3 6.3\n117 90 90\nW\n0.00 0.68 0.32\nW\n0.00 0.32 0.68\nW\n0.00 0.00 0.00\nO\n0.00 0.97 0.66\nO\n0.00 0.03 0.34\nO\n0.00 0.66 0.97\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.34 0.03\nO\n0.50 0.69 0.31\nO\n0.50 0.31 0.69", + "slices": "W W W O O O O O O O O 0 9 - o o 0 9 o o o 0 5 o o - 0 8 o o o 0 6 o o o 0 4 o + o 0 3 o o o 1 10 - o o 1 10 o o o 1 4 o o o 1 3 o - o 1 6 o o o 1 5 o o o 1 8 o o + 2 7 - o o 2 7 o o o 2 3 o - - 2 5 o - - 2 8 o o o 2 4 o o o 3 8 o + + 3 4 o + o 4 5 o - - 5 8 o o + " + }, + { + "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nO (6f) [Mn][Mn][Ge]O[Ge]", + "composition": "Ge2Mn2O6", + "cif_symmetrized": "data_MnGeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 14.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MnGeO3\n_chemical_formula_sum 'Mn6 Ge6 O18'\n_cell_volume 328.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 6 0.0 0.0 0.37 1.0\n Ge Ge1 6 0.0 0.0 0.16 1.0\n O O2 18 0.01 0.63 0.43 1.0\n", + "cif_p1": "data_MnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.67\n_cell_angle_alpha 63.25\n_cell_angle_beta 63.25\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGeO3\n_chemical_formula_sum 'Mn2 Ge2 O6'\n_cell_volume 109.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.37 0.37 0.9 1.0\n Mn Mn1 1 0.63 0.63 0.1 1.0\n Ge Ge2 1 0.84 0.84 0.47 1.0\n Ge Ge3 1 0.16 0.16 0.53 1.0\n O O4 1 0.04 0.44 0.72 1.0\n O O5 1 0.44 0.8 0.72 1.0\n O O6 1 0.8 0.04 0.72 1.0\n O O7 1 0.96 0.56 0.28 1.0\n O O8 1 0.56 0.2 0.28 1.0\n O O9 1 0.2 0.96 0.28 1.0\n", + "zmatrix": "Mn\nMn 1 3.9\nGe 2 3.5 1 58\nGe 1 3.5 2 58 3 180\nO 4 1.9 1 32 2 -97\nO 3 2.0 1 29 5 75\nO 1 2.1 5 104 6 -109\nO 3 1.9 2 32 6 125\nO 4 2.0 2 29 5 -140\nO 2 2.1 5 54 6 -67", + "mbid": "mb-log-kvrh-08667", + "atom_sequences": "Mn Mn Ge Ge O O O O O O", + "atom_sequences_plusplus": "Mn Mn Ge Ge O O O O O O 5.11 5.11 5.67 63 63 60", + "crystal_text_llm": "5.1 5.1 5.7\n63 63 59\nMn\n0.37 0.37 0.90\nMn\n0.63 0.63 0.10\nGe\n0.84 0.84 0.47\nGe\n0.16 0.16 0.53\nO\n0.04 0.44 0.72\nO\n0.44 0.80 0.72\nO\n0.80 0.04 0.72\nO\n0.96 0.56 0.28\nO\n0.56 0.20 0.28\nO\n0.20 0.96 0.28", + "slices": "Mn Mn Ge Ge O O O O O O 0 9 o - + 0 4 o o o 0 7 - o + 0 6 o o o 0 8 o o + 0 5 o o o 1 8 o o o 1 5 o o - 1 9 o o o 1 4 + o - 1 7 o o o 1 6 o + - 2 5 o o o 2 8 o + o 2 7 o o o 2 4 + o o 2 9 + o o 2 6 o + o 3 9 o - o 3 6 - o o 3 7 - o o 3 4 o o o 3 5 o - o 3 8 o o o " + }, + { + "local_env": "Cmcm\nTh (2c) [Al]1[Al]2[Th@]34[Th@@]56[Al]1[Th]1782[Al]245[Th@]43[Al]8[Al]1[Al]7[Th@]624\nAl (2c) [Th]123[Th]4567[Th]89%101[Th]1%11%122[Th]2%1334[Th]345[Al]568[Al]7912[Al]%12%134[Th]%10%1135", + "composition": "Al2Th2", + "cif_symmetrized": "data_ThAl\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.46\n_cell_length_b 11.45\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ThAl\n_chemical_formula_sum 'Th4 Al4'\n_cell_volume 213.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.14 0.75 1.0\n Al Al1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_ThAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.46\n_cell_length_c 6.15\n_cell_angle_alpha 111.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAl\n_chemical_formula_sum 'Th2 Al2'\n_cell_volume 106.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th2 1 0.75 0.14 0.29 1.0\n Th Th3 1 0.25 0.86 0.71 1.0\n Al Al0 1 0.75 0.43 0.86 1.0\n Al Al1 1 0.25 0.57 0.14 1.0\n", + "zmatrix": "Th\nTh 1 3.9\nAl 2 3.2 1 54\nAl 1 3.2 2 54 3 -180", + "mbid": "mb-log-kvrh-08674", + "atom_sequences": "Th Th Al Al", + "atom_sequences_plusplus": "Th Th Al Al 4.18 4.46 6.15 111 90 90", + "crystal_text_llm": "4.2 4.5 6.1\n111 90 90\nTh\n0.75 0.14 0.29\nTh\n0.25 0.86 0.71\nAl\n0.75 0.43 0.86\nAl\n0.25 0.57 0.14", + "slices": "Th Th Al Al 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P6_3/mmc\nEu (2c) [Eu]1234[Eu]567[Eu]891[Eu]1%1045[Eu]45%11[Eu@@]%122[Eu@]34[Eu@@]27[Eu@@]36[Eu@]48[Eu@@]9%12[Eu]154[Eu]%10%1123", + "composition": "Eu2", + "cif_symmetrized": "data_Eu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu2\n_cell_volume 92.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu2\n_cell_volume 92.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.33 0.67 0.25 1.0\n Eu Eu1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Eu\nEu 1 4.0", + "mbid": "mb-log-kvrh-08690", + "atom_sequences": "Eu Eu", + "atom_sequences_plusplus": "Eu Eu 4.05 4.05 6.51 90 90 120", + "crystal_text_llm": "4.1 4.1 6.5\n90 90 119\nEu\n0.33 0.67 0.25\nEu\n0.67 0.33 0.75", + "slices": "Eu Eu 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (1b) [Mg]Cl.[Cs][Cs].[Cs][Cs].[Mg]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nMg (2e) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Mg]Cl.[Cs]\nCl (4g) [Mg]Cl.[Cs][Cs].[Mg]", + "composition": "Cl7Cs3Mg2", + "cif_symmetrized": "data_Cs3Mg2Cl7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 27.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs3Mg2Cl7\n_chemical_formula_sum 'Cs6 Mg4 Cl14'\n_cell_volume 721.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.18 1.0\n Cs Cs1 2 0.0 0.0 0.0 1.0\n Mg Mg2 4 0.0 0.0 0.4 1.0\n Cl Cl3 8 0.0 0.5 0.09 1.0\n Cl Cl4 4 0.0 0.0 0.31 1.0\n Cl Cl5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Cs3Mg2Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 14.09\n_cell_angle_alpha 100.52\n_cell_angle_beta 100.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3Mg2Cl7\n_chemical_formula_sum 'Cs3 Mg2 Cl7'\n_cell_volume 360.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.18 0.18 0.37 1.0\n Cs Cs1 1 0.82 0.82 0.63 1.0\n Cs Cs2 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.4 0.4 0.81 1.0\n Mg Mg4 1 0.6 0.6 0.19 1.0\n Cl Cl5 1 0.41 0.91 0.81 1.0\n Cl Cl6 1 0.31 0.31 0.62 1.0\n Cl Cl7 1 0.91 0.41 0.81 1.0\n Cl Cl8 1 0.09 0.59 0.19 1.0\n Cl Cl9 1 0.69 0.69 0.38 1.0\n Cl Cl10 1 0.59 0.09 0.19 1.0\n Cl Cl11 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 5.1\nCs 1 5.0 2 134\nMg 2 4.4 1 78 3 -180\nMg 1 4.4 3 56 2 0\nCl 4 2.6 2 54 1 -120\nCl 4 2.5 1 0 6 95\nCl 4 2.6 2 54 7 120\nCl 5 2.6 1 54 3 60\nCl 5 2.5 2 0 9 140\nCl 5 2.6 1 54 10 120\nCl 5 2.6 3 54 11 119", + "mbid": "mb-log-kvrh-08691", + "atom_sequences": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl 5.15 5.15 14.09 100 100 90", + "crystal_text_llm": "5.1 5.1 14.1\n100 100 90\nCs\n0.18 0.18 0.37\nCs\n0.82 0.82 0.63\nCs\n0.00 0.00 0.00\nMg\n0.40 0.40 0.81\nMg\n0.60 0.60 0.19\nCl\n0.41 0.91 0.81\nCl\n0.31 0.31 0.62\nCl\n0.91 0.41 0.81\nCl\n0.09 0.59 0.19\nCl\n0.69 0.69 0.38\nCl\n0.59 0.09 0.19\nCl\n0.50 0.50 0.00", + "slices": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl 0 8 o - o 0 8 o o o 0 10 - o o 0 10 o o o 0 9 - - o 0 9 - o o 0 9 o - o 0 9 o o o 0 6 o o o 1 9 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 o + o 2 7 - - - 2 7 - o - 2 5 - - - 2 5 o - - 2 11 - - o 2 11 - o o 2 11 o - o 2 11 o o o 2 10 - o o 2 10 o o o 2 8 o - o 2 8 o o o 3 6 o o o 3 5 o o o 3 5 o - o 3 7 - o o 3 7 o o o 3 11 o o + 4 11 o o o 4 8 o o o 4 8 + o o 4 10 o + o 4 10 o o o 4 9 o o o " + }, + { + "local_env": "P4/mmm\nPt (1a) [Hg]1=[Hg][Pt]23[Hg]4[Hg]5[Pt]61[Hg]1[Hg]3[Pt]3451[Hg]6[Hg]23\nHg (2e) [Hg]1[Pt]234[Pt]51([Hg]2)[Hg]1264[Hg]3[Pt]342[Pt]6([Hg]51)([Hg]3)[Hg]4", + "composition": "Hg2Pt", + "cif_symmetrized": "data_Hg2Pt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 2.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Hg2Pt\n_chemical_formula_sum 'Hg2 Pt1'\n_cell_volume 70.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 2 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hg2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg2Pt\n_chemical_formula_sum 'Hg2 Pt1'\n_cell_volume 70.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.0 1.0\n Hg Hg2 1 0.5 0.0 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hg\nHg 1 3.4\nPt 1 2.8 2 53", + "mbid": "mb-log-kvrh-08693", + "atom_sequences": "Hg Hg Pt", + "atom_sequences_plusplus": "Hg Hg Pt 2.99 4.84 4.84 90 90 90", + "crystal_text_llm": "3.0 4.8 4.8\n90 90 90\nHg\n0.50 0.50 0.00\nHg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Hg Hg Pt 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "Pmn2_1\nO (2a) O1[Mn][Ca][Mn][Ca][Mn]1.[Mn]\nO (2a) [Ca]1[Ca][Mn@@]23O[Mn@@]1([Ca]2)[Ca]3\nCa (2a) [O][Ca][O].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]", + "composition": "Ca2Mn2O4", + "cif_symmetrized": "data_CaMnO2\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.29\n_cell_length_b 4.74\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural CaMnO2\n_chemical_formula_sum 'Ca2 Mn2 O4'\n_cell_volume 102.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.37 1.0\n Mn Mn1 2 0.0 0.0 0.88 1.0\n O O2 2 0.0 0.5 0.37 1.0\n O O3 2 0.0 0.5 0.89 1.0\n", + "cif_p1": "data_CaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 4.74\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnO2\n_chemical_formula_sum 'Ca2 Mn2 O4'\n_cell_volume 102.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.56 0.5 0.88 1.0\n Ca Ca1 1 0.06 0.0 0.62 1.0\n Mn Mn2 1 0.56 0.51 0.37 1.0\n Mn Mn3 1 0.06 0.01 0.13 1.0\n O O4 1 0.06 0.49 0.14 1.0\n O O5 1 0.56 1.0 0.88 1.0\n O O6 1 0.06 0.5 0.62 1.0\n O O7 1 0.56 0.99 0.36 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nMn 2 3.3 1 60\nMn 2 3.2 3 61 1 180\nO 3 2.2 4 44 2 -123\nO 1 2.4 3 90 2 -145\nO 3 2.3 2 46 1 -55\nO 3 2.3 5 90 7 -92", + "mbid": "mb-log-kvrh-08706", + "atom_sequences": "Ca Ca Mn Mn O O O O", + "atom_sequences_plusplus": "Ca Ca Mn Mn O O O O 3.29 4.74 6.54 90 90 90", + "crystal_text_llm": "3.3 4.7 6.5\n90 90 90\nCa\n0.56 0.50 0.88\nCa\n0.06 0.00 0.62\nMn\n0.56 0.51 0.37\nMn\n0.06 0.01 0.13\nO\n0.06 0.49 0.14\nO\n0.56 1.00 0.88\nO\n0.06 0.50 0.62\nO\n0.56 0.99 0.36", + "slices": "Ca Ca Mn Mn O O O O 0 6 o o o 0 6 + o o 0 4 o o + 0 4 + o + 0 5 o - o 0 5 o o o 1 7 - - o 1 7 o - o 1 6 o - o 1 6 o o o 1 5 - - o 1 5 o - o 2 4 o o o 2 4 + o o 2 7 o - o 2 7 o o o 2 6 o o o 2 6 + o o 3 5 - - - 3 5 o - - 3 7 - - o 3 7 o - o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P-62m\nSr (1b) [Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg][Sr].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Sr][Mg][Sr][Mg][Sr].[Mg].[Mg]\nMg (3f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Sr].[Mg][Sr][Mg][Sr].[Sr]", + "composition": "Mg5Sr", + "cif_symmetrized": "data_SrMg5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 6.19\n_cell_length_b 6.19\n_cell_length_c 5.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrMg5\n_chemical_formula_sum 'Sr1 Mg5'\n_cell_volume 167.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.5 1.0\n Mg Mg1 3 0.0 0.5 0.0 1.0\n Mg Mg2 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SrMg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 6.19\n_cell_length_c 6.19\n_cell_angle_alpha 60.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg5\n_chemical_formula_sum 'Sr1 Mg5'\n_cell_volume 167.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.67 0.33 1.0\n Mg Mg1 1 0.0 0.17 0.83 1.0\n Mg Mg2 1 0.5 0.33 0.0 1.0\n Mg Mg3 1 0.0 0.16 0.33 1.0\n Mg Mg4 1 0.5 0.0 0.67 1.0\n Mg Mg5 1 0.0 0.67 0.84 1.0\n", + "zmatrix": "Sr\nMg 1 4.0\nMg 1 3.6 2 90\nMg 2 3.1 3 30 1 142\nMg 2 3.1 4 60 3 -40\nMg 2 3.1 1 68 5 152", + "mbid": "mb-log-kvrh-08709", + "atom_sequences": "Sr Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Sr Mg Mg Mg Mg Mg 5.06 6.19 6.19 60 90 90", + "crystal_text_llm": "5.1 6.2 6.2\n60 90 90\nSr\n0.50 0.67 0.33\nMg\n0.00 0.17 0.83\nMg\n0.50 0.33 0.00\nMg\n0.00 0.16 0.33\nMg\n0.50 0.00 0.67\nMg\n0.00 0.67 0.84", + "slices": "Sr Mg Mg Mg Mg Mg 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 0 1 o + - 0 1 + o o 0 1 + + - 0 5 o o - 0 5 o o o 0 5 + o - 0 5 + o o 0 2 o o o 0 2 o o + 0 2 o + o 0 4 o o o 0 4 o + - 0 4 o + o 1 4 - o o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o o o 1 3 o o + 1 5 o - o 1 5 o o o 2 3 o o o 2 3 + o o 2 5 o o - 2 5 + o - 2 4 o o - 2 4 o o o 2 4 o + - 3 4 - o o 3 4 o o o 3 5 o - o 3 5 o o - 4 5 o - o 4 5 + - o " + }, + { + "local_env": "Fdd2\nNa (2a) [Na][S].[S].[S].[S].[S].[S]\nBi (2a) [S][Bi]([S])[S].[S].[S].[S]\nS (4b) [Na][S]([Bi])([Bi])([Na])[Na].[Bi]", + "composition": "Bi2Na2S4", + "cif_symmetrized": "data_NaBiS2\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 8.14\n_cell_length_b 11.8\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural NaBiS2\n_chemical_formula_sum 'Na8 Bi8 S16'\n_cell_volume 784.69\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z'\n 7 '-x+3/4, y+1/4, z+3/4'\n 8 'x+3/4, -y+1/4, z+3/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x, y+1/2, z+1/2'\n 14 '-x, -y+1/2, z+1/2'\n 15 '-x+1/4, y+1/4, z+1/4'\n 16 'x+1/4, -y+1/4, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.0 0.0 0.0 1.0\n Bi Bi1 8 0.0 0.0 0.48 1.0\n S S2 16 0.01 0.24 0.51 1.0\n", + "cif_p1": "data_NaBiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 7.17\n_cell_angle_alpha 113.79\n_cell_angle_beta 113.79\n_cell_angle_gamma 89.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiS2\n_chemical_formula_sum 'Na2 Bi2 S4'\n_cell_volume 196.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 1.0 1.0 1.0 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Bi Bi2 1 0.73 0.23 0.5 1.0\n Bi Bi3 1 0.48 0.48 1.0 1.0\n S S4 1 0.01 0.49 0.98 1.0\n S S5 1 0.51 0.03 0.02 1.0\n S S6 1 0.74 0.76 0.48 1.0\n S S7 1 0.28 0.26 0.52 1.0\n", + "zmatrix": "Na\nNa 1 4.1\nBi 2 4.1 1 62\nBi 3 4.1 2 61 1 71\nS 4 2.7 2 88 3 -143\nS 3 2.8 2 88 1 -140\nS 2 2.9 1 48 3 -59\nS 3 2.7 4 43 2 -53", + "mbid": "mb-log-kvrh-08712", + "atom_sequences": "Na Na Bi Bi S S S S", + "atom_sequences_plusplus": "Na Na Bi Bi S S S S 5.77 5.77 7.17 113 113 89", + "crystal_text_llm": "5.8 5.8 7.2\n113 113 89\nNa\n1.00 1.00 1.00\nNa\n0.25 0.75 0.50\nBi\n0.73 0.23 0.50\nBi\n0.48 0.48 1.00\nS\n0.01 0.49 0.98\nS\n0.51 0.03 0.02\nS\n0.74 0.76 0.48\nS\n0.28 0.26 0.52", + "slices": "Na Na Bi Bi S S S S 0 6 o o o 0 4 + + o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 + + + 1 4 o o - 1 7 o + o 1 7 o o o 1 6 - o o 1 6 o o o 1 5 o + + 2 5 o o o 2 6 o o o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 + o o 3 7 o o o 3 5 o + + 3 5 o o + 3 4 o o o 3 4 + o o 3 6 o o + " + }, + { + "local_env": "I4/mmm\nAu (1a) [Na][Au]([Na])([Na])[Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na]\nNa (1b) [Na][Au]([Na])([Na])[Na].[Na][Au][Na].[Na][Na].[Na][Au].[Au]\nNa (2d) [Na][Au][Na].[Na][Na].[Na][Au].[Na].[Na].[Na].[Na].[Au].[Au]", + "composition": "AuNa3", + "cif_symmetrized": "data_Na3Au\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 7.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na3Au\n_chemical_formula_sum 'Na6 Au2'\n_cell_volume 199.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 2 0.0 0.0 0.5 1.0\n Au Au2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 5.27\n_cell_angle_alpha 122.03\n_cell_angle_beta 122.03\n_cell_angle_gamma 86.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Au\n_chemical_formula_sum 'Na3 Au1'\n_cell_volume 99.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Na Na2 1 0.5 0.5 0.0 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 1 3.2 2 56\nAu 1 3.2 2 56 3 -93", + "mbid": "mb-log-kvrh-08714", + "atom_sequences": "Na Na Na Au", + "atom_sequences_plusplus": "Na Na Na Au 5.27 5.27 5.27 122 122 86", + "crystal_text_llm": "5.3 5.3 5.3\n122 122 86\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nNa\n0.50 0.50 0.00\nAu\n0.00 0.00 0.00", + "slices": "Na Na Na Au 0 1 o - - 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 3 + + + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Fe]123P4[Fe@@]53[Fe@]36[Fe@@]72P1P1[Fe@@]28P4[Fe@@]42P(P56)[Fe@@]24[Fe@@]18P2P37\nFe (2d) [Li][Fe]1P2[Fe]P3[Fe]4562P1[Fe]4(P5[Fe@]36[Li])([Li])[Li]\nP (2e) [Li][Fe@]12[Fe]3P42([Fe]1([Fe@@]34[Li])([Li])[Li])[P]", + "composition": "Fe2LiP2", + "cif_symmetrized": "data_Li(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li(FeP)2\n_chemical_formula_sum 'Li2 Fe4 P4'\n_cell_volume 128.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Li(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 5.25\n_cell_length_c 3.76\n_cell_angle_alpha 68.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(FeP)2\n_chemical_formula_sum 'Li1 Fe2 P2'\n_cell_volume 64.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.5 0.25 1.0\n Fe Fe2 1 0.75 0.5 0.75 1.0\n P P3 1 0.63 0.25 0.37 1.0\n P P4 1 0.37 0.75 0.63 1.0\n", + "zmatrix": "Li\nFe 1 2.9\nFe 2 2.7 1 117\nP 2 2.2 3 53 1 -20\nP 2 2.2 3 53 4 -180", + "mbid": "mb-log-kvrh-08717", + "atom_sequences": "Li Fe Fe P P", + "atom_sequences_plusplus": "Li Fe Fe P P 3.76 5.25 3.76 68 90 111", + "crystal_text_llm": "3.8 5.2 3.8\n68 90 111\nLi\n0.00 0.00 0.00\nFe\n0.25 0.50 0.25\nFe\n0.75 0.50 0.75\nP\n0.63 0.25 0.37\nP\n0.37 0.75 0.63", + "slices": "Li Fe Fe P P 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - o 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - o - 0 2 - - - 0 2 - - o 0 2 o o - 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o + 3 4 o - o " + }, + { + "local_env": "Pbcn\nC (4c) O=C=O\nO (8d) [C]=O", + "composition": "C4O8", + "cif_symmetrized": "data_CO2\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 4.92\n_cell_length_b 7.23\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 192.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 4 0.0 0.36 0.75 1.0\n O O1 8 0.19 0.36 0.88 1.0\n", + "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 4.92\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 192.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.25 0.5 0.86 1.0\n C C1 1 0.25 0.0 0.36 1.0\n C C2 1 0.75 0.0 0.64 1.0\n C C3 1 0.75 0.5 0.14 1.0\n O O4 1 0.88 0.31 0.14 1.0\n O O5 1 0.62 0.69 0.14 1.0\n O O6 1 0.88 0.19 0.64 1.0\n O O7 1 0.12 0.81 0.36 1.0\n O O8 1 0.62 0.81 0.64 1.0\n O O9 1 0.38 0.19 0.36 1.0\n O O10 1 0.38 0.31 0.86 1.0\n O O11 1 0.12 0.69 0.86 1.0\n", + "zmatrix": "C\nC 1 4.4\nC 2 3.4 1 60\nC 2 4.0 3 72 1 99\nO 4 1.2 3 63 2 -108\nO 4 1.2 5 179 2 -114\nO 3 1.2 5 66 4 -74\nO 6 3.2 1 43 2 92\nO 1 3.0 7 54 8 -50\nO 2 1.2 4 27 3 63\nO 1 1.2 3 27 7 -121\nO 1 1.2 11 179 9 -122", + "mbid": "mb-log-kvrh-08722", + "atom_sequences": "C C C C O O O O O O O O", + "atom_sequences_plusplus": "C C C C O O O O O O O O 5.41 4.92 7.23 90 90 90", + "crystal_text_llm": "5.4 4.9 7.2\n90 90 90\nC\n0.25 0.50 0.86\nC\n0.25 0.00 0.36\nC\n0.75 0.00 0.64\nC\n0.75 0.50 0.14\nO\n0.88 0.31 0.14\nO\n0.62 0.69 0.14\nO\n0.88 0.19 0.64\nO\n0.12 0.81 0.36\nO\n0.62 0.81 0.64\nO\n0.38 0.19 0.36\nO\n0.38 0.31 0.86\nO\n0.12 0.69 0.86", + "slices": "C C C C O O O O O O O O 0 11 o o o 0 10 o o o 1 7 o - o 1 9 o o o 2 8 o - o 2 6 o o o 3 5 o o o 3 4 o o o " + }, + { + "local_env": "P-6m2\nMg (1a) P1=[Rh]P=[Rh]P([Rh]1)[Mg]P1[Rh]P=[Rh]P=[Rh]1\nP (1c) [Rh]1234P567[Rh]891[Rh]125[Rh]236[Rh@@]35[Rh@]91[Rh@]15[Rh]478[Rh@]231\nRh (3j) [Rh]12[Rh]3P452[Rh]2678P1[Rh@]16[Rh](P32)P8[Rh]5[Rh]4P71\nRh (3k) [Rh]1P2[Rh]3[Rh]4562P271[Rh]P5[Rh]6P34([Mg]2)[Mg]7\nP (3k) [Rh]1[Rh][Rh@]23[Mg][Rh]451[Mg]P125[Rh]4[Rh]31", + "composition": "MgP4Rh6", + "cif_symmetrized": "data_Mg(P2Rh3)2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg(P2Rh3)2\n_chemical_formula_sum 'Mg1 P4 Rh6'\n_cell_volume 155.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 3 0.38 0.19 0.5 1.0\n P P2 1 0.33 0.67 0.0 1.0\n Rh Rh3 3 0.19 0.38 0.5 1.0\n Rh Rh4 3 0.53 0.47 0.0 1.0\n", + "cif_p1": "data_Mg(P2Rh3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(P2Rh3)2\n_chemical_formula_sum 'Mg1 P4 Rh6'\n_cell_volume 155.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.81 0.19 0.5 1.0\n P P2 1 0.38 0.19 0.5 1.0\n P P3 1 0.33 0.67 0.0 1.0\n P P4 1 0.81 0.62 0.5 1.0\n Rh Rh5 1 0.19 0.81 0.5 1.0\n Rh Rh6 1 0.19 0.38 0.5 1.0\n Rh Rh7 1 0.53 0.07 0.0 1.0\n Rh Rh8 1 0.93 0.47 0.0 1.0\n Rh Rh9 1 0.53 0.47 0.0 1.0\n Rh Rh10 1 0.62 0.81 0.5 1.0\n", + "zmatrix": "Mg\nP 1 5.5\nP 1 2.9 2 24\nP 3 4.0 1 71 2 114\nP 2 3.1 3 60 4 31\nRh 4 2.5 3 105 5 -96\nRh 3 2.3 4 36 1 -77\nRh 3 2.5 2 51 1 -11\nRh 5 2.5 2 51 8 -67\nRh 3 2.5 5 51 4 39\nRh 5 2.3 4 36 10 -179", + "mbid": "mb-log-kvrh-08739", + "atom_sequences": "Mg P P P P Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Mg P P P P Rh Rh Rh Rh Rh Rh 7.11 7.11 3.54 90 90 120", + "crystal_text_llm": "7.1 7.1 3.5\n90 90 119\nMg\n0.00 0.00 0.00\nP\n0.81 0.19 0.50\nP\n0.38 0.19 0.50\nP\n0.33 0.67 0.00\nP\n0.81 0.62 0.50\nRh\n0.19 0.81 0.50\nRh\n0.19 0.38 0.50\nRh\n0.53 0.07 0.00\nRh\n0.93 0.47 0.00\nRh\n0.53 0.47 0.00\nRh\n0.62 0.81 0.50", + "slices": "Mg P P P P Rh Rh Rh Rh Rh Rh 0 10 - - - 0 10 - - o 0 1 - o - 0 1 - o o 0 5 o - - 0 5 o - o 0 4 - - - 0 4 - - o 0 6 o o - 0 6 o o o 0 2 o o - 0 2 o o o 1 7 o o o 1 7 o o + 1 10 o - o 1 8 o o o 1 8 o o + 1 6 + o o 2 6 o o o 2 7 o o o 2 7 o o + 2 5 o - o 2 9 o o o 2 9 o o + 3 8 - o o 3 5 o o - 3 5 o o o 3 7 o + o 3 6 o o - 3 6 o o o 3 9 o o o 3 10 o o - 3 10 o o o 4 9 o o o 4 9 o o + 4 10 o o o 4 8 o o o 4 8 o o + 4 5 + o o 5 8 - o o 5 8 - o + 5 7 o + o 5 7 o + + 6 8 - o o 6 8 - o + 6 9 o o o 6 9 o o + 7 9 o o o 7 10 o - - 7 10 o - o 7 8 o o o 8 9 o o o 9 10 o o - 9 10 o o o " + }, + { + "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nV (2i) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [V][Cr][Te][Cr][V].[V]\nTe (2i) [V][V@]1([Cr])[V][Te]1.[Te]", + "composition": "CrTe4V2", + "cif_symmetrized": "data_V2CrTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.13\n_cell_length_b 3.95\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2CrTe4\n_chemical_formula_sum 'V4 Cr2 Te8'\n_cell_volume 340.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.24 0.5 0.7 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.83\n_cell_length_c 7.33\n_cell_angle_alpha 115.46\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CrTe4\n_chemical_formula_sum 'V2 Cr1 Te4'\n_cell_volume 170.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.3 0.51 1.0\n V V1 1 0.74 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.22 1.0\n Te Te4 1 0.89 0.55 0.78 1.0\n Te Te5 1 0.36 0.02 0.72 1.0\n Te Te6 1 0.64 0.98 0.28 1.0\n", + "zmatrix": "V\nV 1 3.5\nCr 1 3.3 2 93\nTe 1 2.7 2 51 3 -37\nTe 2 2.7 1 51 4 -180\nTe 1 2.9 5 90 3 116\nTe 2 2.9 4 90 5 -168", + "mbid": "mb-log-kvrh-08748", + "atom_sequences": "V V Cr Te Te Te Te", + "atom_sequences_plusplus": "V V Cr Te Te Te Te 3.95 6.83 7.33 115 105 90", + "crystal_text_llm": "3.9 6.8 7.3\n115 105 90\nV\n0.26 0.30 0.51\nV\n0.74 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.22\nTe\n0.89 0.55 0.78\nTe\n0.36 0.02 0.72\nTe\n0.64 0.98 0.28", + "slices": "V V Cr Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "Pnma\nMn (4b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (4c) Cl[Mn].[Mn].[Tl].[Tl]\nTl (4c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nCl (8d) Cl[Mn].[Mn].[Tl].[Tl]", + "composition": "Cl12Mn4Tl4", + "cif_symmetrized": "data_MnTlCl3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.12\n_cell_length_b 10.17\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn4 Tl4 Cl12'\n_cell_volume 517.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.5 1.0\n Tl Tl1 4 0.01 0.75 1.0 1.0\n Cl Cl2 8 0.22 0.02 0.22 1.0\n Cl Cl3 4 0.0 0.25 0.54 1.0\n", + "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.12\n_cell_length_b 7.14\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn4 Tl4 Cl12'\n_cell_volume 517.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn12 1 0.0 0.5 0.5 1.0\n Mn Mn13 1 0.5 0.0 0.0 1.0\n Mn Mn14 1 0.5 0.0 0.5 1.0\n Mn Mn15 1 0.0 0.5 0.0 1.0\n Tl Tl16 1 0.01 1.0 0.25 1.0\n Tl Tl17 1 0.51 0.5 0.25 1.0\n Tl Tl18 1 0.49 0.5 0.75 1.0\n Tl Tl19 1 0.99 0.0 0.75 1.0\n Cl Cl0 1 0.72 0.28 0.52 1.0\n Cl Cl1 1 0.22 0.22 0.98 1.0\n Cl Cl2 1 0.78 0.78 0.48 1.0\n Cl Cl3 1 0.28 0.72 0.02 1.0\n Cl Cl4 1 0.28 0.72 0.48 1.0\n Cl Cl5 1 0.78 0.78 0.02 1.0\n Cl Cl6 1 0.22 0.22 0.52 1.0\n Cl Cl7 1 0.72 0.28 0.98 1.0\n Cl Cl8 1 0.5 0.96 0.75 1.0\n Cl Cl9 1 0.0 0.54 0.75 1.0\n Cl Cl10 1 1.0 0.46 0.25 1.0\n Cl Cl11 1 0.5 0.04 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 7.2\nMn 1 5.0 2 45\nMn 2 5.0 1 45 3 -180\nTl 1 4.4 4 55 2 133\nTl 3 4.4 2 55 1 -47\nTl 1 4.3 3 55 6 -90\nTl 3 4.3 7 71 6 119\nCl 3 2.5 7 48 6 56\nCl 7 3.6 3 86 1 89\nCl 9 3.6 6 61 7 -63\nCl 4 2.5 6 47 5 62\nCl 1 2.5 6 47 7 58\nCl 12 3.6 6 63 11 61\nCl 3 2.5 1 8 9 144\nCl 7 3.3 10 62 8 -39\nCl 7 3.3 13 64 11 68\nCl 1 2.6 7 54 13 -123\nCl 6 3.5 9 63 14 15\nCl 3 2.6 2 6 6 5", + "mbid": "mb-log-kvrh-08763", + "atom_sequences": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 7.12 7.14 10.17 90 90 90", + "crystal_text_llm": "7.1 7.1 10.2\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.00 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.00\nTl\n0.01 1.00 0.25\nTl\n0.51 0.50 0.25\nTl\n0.49 0.50 0.75\nTl\n0.99 0.00 0.75\nCl\n0.72 0.28 0.52\nCl\n0.22 0.22 0.98\nCl\n0.78 0.78 0.48\nCl\n0.28 0.72 0.02\nCl\n0.28 0.72 0.48\nCl\n0.78 0.78 0.02\nCl\n0.22 0.22 0.52\nCl\n0.72 0.28 0.98\nCl\n0.50 0.96 0.75\nCl\n0.00 0.54 0.75\nCl\n1.00 0.46 0.25\nCl\n0.50 0.04 0.25", + "slices": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 18 - o o 0 8 - o o 0 10 - o o 0 14 o o o 0 12 o o o 0 17 o o o 1 11 o - o 1 9 o o - 1 19 o o o 1 16 o - - 1 13 o - o 1 15 o o - 2 12 o - o 2 19 o o o 2 14 o o o 2 10 o - o 2 16 o - o 2 8 o o o 3 15 - o - 3 18 - o o 3 13 - o o 3 9 o o - 3 17 o o - 3 11 o o o 4 13 - o o 4 18 - o o 4 18 - + o 4 10 - o o 4 15 - + - 4 19 - + o 4 19 o + o 4 8 - + o 4 11 o o o 4 12 o o o 4 9 o + - 4 14 o + o 5 9 o o - 5 19 o o o 5 19 o + o 5 14 o o o 5 18 - o o 5 18 o o o 5 11 o o o 5 12 o o o 5 15 o o - 5 8 o o o 5 13 o o o 5 10 o o o 6 14 o o o 6 9 o o o 6 12 o o o 6 11 o o + 6 17 o o o 6 17 + o o 6 8 o o o 6 15 o o o 6 16 o - o 6 16 o o o 6 10 o o o 6 13 o o + 7 10 o - o 7 13 o - + 7 16 o - o 7 16 + - o 7 8 o o o 7 15 o o o 7 12 + - o 7 11 + - + 7 17 + - o 7 17 + o o 7 14 + o o 7 9 + o o " + }, + { + "local_env": "P6_3/mmc\nCa (2c) [Ca]1[Ca][Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca]", + "composition": "Ca2", + "cif_symmetrized": "data_Ca\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca2\n_cell_volume 84.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca2\n_cell_volume 84.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.25 1.0\n Ca Ca1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 3.9", + "mbid": "mb-log-kvrh-08771", + "atom_sequences": "Ca Ca", + "atom_sequences_plusplus": "Ca Ca 3.9 3.9 6.45 90 90 120", + "crystal_text_llm": "3.9 3.9 6.5\n90 90 119\nCa\n0.33 0.67 0.25\nCa\n0.67 0.33 0.75", + "slices": "Ca Ca 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li][Mg].[Li].[Li].[Li].[Li].[Mg]\nMg (2c) [Li][Mg][Mg][Li].[Li][Mg][Mg].[Li][Mg][Mg].[Li][Mg].[Li]", + "composition": "Li4Mg2", + "cif_symmetrized": "data_Li2Mg\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.11\n_cell_length_b 15.81\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li8 Mg4'\n_cell_volume 247.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.11 0.75 1.0\n Li Li1 4 0.0 0.45 0.75 1.0\n Mg Mg2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_Li2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 8.06\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 78.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li4 Mg2'\n_cell_volume 123.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 1.0 0.0 1.0\n Li Li1 1 0.66 0.67 0.0 1.0\n Li Li2 1 0.45 0.11 0.5 1.0\n Li Li3 1 0.11 0.78 0.5 1.0\n Mg Mg4 1 0.34 0.33 0.0 1.0\n Mg Mg5 1 0.78 0.45 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 2 5.4 1 124\nLi 1 3.1 2 61 3 36\nMg 3 3.1 2 30 4 122\nMg 4 3.0 2 60 5 55", + "mbid": "mb-log-kvrh-08776", + "atom_sequences": "Li Li Li Li Mg Mg", + "atom_sequences_plusplus": "Li Li Li Li Mg Mg 3.11 8.06 5.04 90 90 78", + "crystal_text_llm": "3.1 8.1 5.0\n90 90 78\nLi\n0.00 1.00 0.00\nLi\n0.66 0.67 0.00\nLi\n0.45 0.11 0.50\nLi\n0.11 0.78 0.50\nMg\n0.34 0.33 0.00\nMg\n0.78 0.45 0.50", + "slices": "Li Li Li Li Mg Mg 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o o o 0 2 - + - 0 2 - + o 0 2 o + - 0 2 o + o 0 4 - + o 0 4 o + o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 1 5 o o - 1 5 o o o 2 3 o - o 2 3 + - o 2 5 - o o 2 5 o o o 2 2 + o o 2 4 o o o 2 4 o o + 3 5 - o o 3 5 o o o 3 3 + o o 4 5 - o - 4 5 - o o 4 5 o o - 4 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "I4/mcm\nB (2a) [Co]1234[B@]56[Co]782[Co]29%101[Co]1%11%123[Co]3%1345[Co]467([B@@]9%113)[Co]38%10[B@@]21[Co]%12%1343\nCo (4h) [Co]12[Co]345[Co]6782[B@@]21[Co]19%10[Co]%1172[Co]278[B@]46[Co]462[B@@]23[Co]38%125[Co@@]52[B@@]13[Co@]98[Co@@]4%12[Co]%10%11765", + "composition": "B2Co4", + "cif_symmetrized": "data_Co2B\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Co2B\n_chemical_formula_sum 'Co8 B4'\n_cell_volume 104.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 8 0.17 0.33 0.0 1.0\n B B1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Co2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 105.73\n_cell_angle_beta 105.73\n_cell_angle_gamma 117.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B\n_chemical_formula_sum 'Co4 B2'\n_cell_volume 52.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.83 0.33 0.16 1.0\n Co Co1 1 0.17 0.67 0.84 1.0\n Co Co2 1 0.67 0.83 0.5 1.0\n Co Co3 1 0.33 0.17 0.5 1.0\n B B4 1 0.75 0.75 0.0 1.0\n B B5 1 0.25 0.25 0.0 1.0\n", + "zmatrix": "Co\nCo 1 4.7\nCo 1 2.6 2 28\nCo 3 2.4 2 61 1 0\nB 1 2.1 3 52 4 143\nB 4 2.1 3 55 1 -60", + "mbid": "mb-log-kvrh-08787", + "atom_sequences": "Co Co Co Co B B", + "atom_sequences_plusplus": "Co Co Co Co B B 4.1 4.1 4.1 105 105 117", + "crystal_text_llm": "4.1 4.1 4.1\n105 105 117\nCo\n0.83 0.33 0.16\nCo\n0.17 0.67 0.84\nCo\n0.67 0.83 0.50\nCo\n0.33 0.17 0.50\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00", + "slices": "Co Co Co Co B B 0 3 o o - 0 3 + o o 0 5 o o o 0 5 + o o 0 1 o - - 0 1 + o - 0 1 + o o 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o - - 1 5 o + + 1 5 o o + 1 2 - o o 1 2 o o + 1 3 o + + 1 3 o o o 1 4 - o + 1 4 o o + 2 5 o o o 2 5 + + + 2 3 o + o 2 3 o o o 2 3 + + o 2 4 o o o 2 4 o o + 3 4 - - o 3 4 o o + 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + + o " + }, + { + "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nSm (1b) [O][Sm]([O])([O])([O])([O])[O]\nO (2c) [Sm]O[Sm]([Na])[Na].[Na][Sm]", + "composition": "NaO2Sm", + "cif_symmetrized": "data_NaSmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 16.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaSmO2\n_chemical_formula_sum 'Na3 Sm3 O6'\n_cell_volume 182.11\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Sm Sm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_NaSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.97\n_cell_length_c 3.53\n_cell_angle_alpha 107.2\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSmO2\n_chemical_formula_sum 'Na1 Sm1 O2'\n_cell_volume 60.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sm Sm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.29 0.76 1.0\n O O3 1 0.24 0.71 0.24 1.0\n", + "zmatrix": "Na\nSm 1 3.5\nO 2 2.4 1 95\nO 2 2.4 1 85 3 180", + "mbid": "mb-log-kvrh-08789", + "atom_sequences": "Na Sm O O", + "atom_sequences_plusplus": "Na Sm O O 3.53 5.97 3.53 107 60 107", + "crystal_text_llm": "3.5 6.0 3.5\n107 60 107\nNa\n0.00 0.00 0.00\nSm\n0.50 0.50 0.50\nO\n0.76 0.29 0.76\nO\n0.24 0.71 0.24", + "slices": "Na Sm O O 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o " + }, + { + "local_env": "P3\nTi (1a) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1a) [Ti]12[Ti]345[Ti]678[Ti]9%101[Ni]1%1136[Ti]36%125[Ti@@]52[Ti]2%13%101[Ni@]89[Ti]%11%12%13([Ni@@]473)[Ni@]652\nTi (1b) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1b) [Ti]12[Ti]345[Ti]678[Ti@@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@@]36[Ti]%1214([Ni@]%10%142)[Ni@]89%11\nTi (1c) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1c) [Ti]12[Ti]345[Ti]678[Ti@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@]36[Ti]%1214([Ni@@]%10%142)[Ni@@]89%11\nTi (3d) [Ni@@]123[Ti@@]45[Ni]673[Ti@]31[Ni]189[Ti@]%102[Ni]2%115[Ni@@]54[Ti@@]46[Ni]631[Ti]179%11[Ni]8%102[Ni]5461\nTi (3d) [Ni]1234[Ti@]56[Ni]784[Ti@@]42[Ni]29%10[Ti@]%111[Ni@@]16[Ni]6%129%11[Ti]9%1132[Ni]257[Ti@]38[Ni]4%109[Ni]6%113[Ti@@]1%122\nNi (3d) [Ti]12345[Ti]6789[Ni@@]%104[Ti]4%11%121[Ni@@]13[Ti@@]32[Ti@@]28[Ni@]89[Ti]97%10%11[Ni]7564[Ti]413[Ni@@]%129[Ti]2874\nNi (3d) [Ti]12345[Ti]6789[Ni]%10%11%121[Ti]1%13%145[Ni@@]52[Ti]2%15%11[Ni@@]36[Ti]39%102[Ni@@]28[Ti]6%12%13([Ni@@]471)[Ni@@]1%14[Ti@]5%15[Ti]3261", + "composition": "Ni9Ti9", + "cif_symmetrized": "data_TiNi\n_symmetry_space_group_name_H-M P31m\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 157\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti9 Ni9'\n_cell_volume 241.37\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, z'\n 5 'x-y, -y, z'\n 6 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.34 0.67 1.0\n Ti Ti1 3 0.0 0.68 0.36 1.0\n Ti Ti2 2 0.33 0.67 0.99 1.0\n Ti Ti3 1 0.0 0.0 0.05 1.0\n Ni Ni4 3 0.0 0.36 0.16 1.0\n Ni Ni5 3 0.0 0.68 0.88 1.0\n Ni Ni6 2 0.33 0.67 0.46 1.0\n Ni Ni7 1 0.0 0.0 0.59 1.0\n", + "cif_p1": "data_TiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 7.24\n_cell_length_c 7.24\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti9 Ni9'\n_cell_volume 241.38\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.01 0.0 1.0 1.0\n Ti Ti1 1 0.95 0.67 0.33 1.0\n Ti Ti2 1 0.02 0.33 0.67 1.0\n Ti Ti3 1 0.64 0.35 0.01 1.0\n Ti Ti4 1 0.64 0.99 0.33 1.0\n Ti Ti5 1 0.64 0.67 0.65 1.0\n Ti Ti6 1 0.33 0.67 0.99 1.0\n Ti Ti7 1 0.33 0.01 0.67 1.0\n Ti Ti8 1 0.33 0.33 0.33 1.0\n Ni Ni9 1 0.54 0.0 1.0 1.0\n Ni Ni10 1 0.41 0.67 0.33 1.0\n Ni Ni11 1 0.54 0.33 0.67 1.0\n Ni Ni12 1 0.12 0.35 0.02 1.0\n Ni Ni13 1 0.12 0.98 0.33 1.0\n Ni Ni14 1 0.12 0.67 0.65 1.0\n Ni Ni15 1 0.84 0.67 0.98 1.0\n Ni Ni16 1 0.84 0.02 0.69 1.0\n Ni Ni17 1 0.84 0.31 0.33 1.0\n", + "zmatrix": "Ti\nTi 1 9.7\nTi 1 4.2 2 30\nTi 2 2.8 3 64 1 114\nTi 2 2.8 4 90 3 -91\nTi 2 2.8 5 90 4 -90\nTi 3 2.9 6 46 1 55\nTi 3 2.9 1 45 7 89\nTi 4 2.9 6 46 3 -2\nNi 8 2.6 1 61 7 91\nNi 9 2.5 6 58 5 -10\nNi 6 2.5 8 7 9 -122\nNi 9 2.6 11 65 4 -69\nNi 11 2.7 5 62 13 -68\nNi 3 2.5 9 57 7 52\nNi 6 2.6 7 58 12 -82\nNi 8 2.7 12 63 10 -50\nNi 2 2.6 6 58 4 -52", + "mbid": "mb-log-kvrh-08803", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni 5.32 7.24 7.24 120 90 90", + "crystal_text_llm": "5.3 7.2 7.2\n119 89 89\nTi\n0.01 0.00 1.00\nTi\n0.95 0.67 0.33\nTi\n0.02 0.33 0.67\nTi\n0.64 0.35 0.01\nTi\n0.64 0.99 0.33\nTi\n0.64 0.67 0.65\nTi\n0.33 0.67 0.99\nTi\n0.33 0.01 0.67\nTi\n0.33 0.33 0.33\nNi\n0.54 0.00 1.00\nNi\n0.41 0.67 0.33\nNi\n0.54 0.33 0.67\nNi\n0.12 0.35 0.02\nNi\n0.12 0.98 0.33\nNi\n0.12 0.67 0.65\nNi\n0.84 0.67 0.98\nNi\n0.84 0.02 0.69\nNi\n0.84 0.31 0.33", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 9 - o o 0 9 o o o 0 15 - - o 0 16 - o o 0 17 - o + 0 14 o - o 0 13 o - + 0 6 o - o 0 12 o o + 0 7 o o o 0 8 o o + 1 3 o o o 1 15 o o - 1 17 o o o 1 5 o o o 1 4 o o o 1 16 o + o 1 10 o o o 1 10 + o o 1 12 + o o 1 13 + o o 1 14 + o o 2 17 - o o 2 16 - o o 2 11 - o o 2 11 o o o 2 15 - o o 2 8 o o o 2 13 o - o 2 7 o o o 2 14 o o o 2 12 o o + 2 6 o o o 3 11 o o - 3 7 o o - 3 8 o o o 3 9 o o - 3 6 o o - 3 12 o o o 3 12 + o o 3 10 o o o 3 16 o o - 3 17 o o o 3 15 o o - 4 6 o o - 4 13 o o o 4 13 + o o 4 10 o o o 4 8 o + o 4 9 o + - 4 11 o + o 4 7 o + o 4 15 o o - 4 17 o + o 4 16 o + o 5 8 o o o 5 11 o o o 5 7 o + o 5 14 o o o 5 14 + o o 5 10 o o o 5 9 o + o 5 6 o o o 5 17 o o o 5 16 o + o 5 15 o o o 6 14 o o o 6 15 - o o 6 15 o o o 6 12 o o + 6 13 o o + 6 11 o o o 6 10 o o + 6 9 o + o 7 13 o - o 7 14 o - o 7 12 o o + 7 16 - o o 7 16 o o o 7 10 o - o 7 9 o o o 7 11 o o o 8 13 o - o 8 17 - o o 8 17 o o o 8 12 o o o 8 14 o o o 8 9 o o - 8 10 o o o 8 11 o o o 9 15 o - o 9 16 o o o 9 17 o o + 10 12 o o o 10 13 o o o 10 14 o o o 11 17 o o o 11 16 o o o 11 15 o o o 12 16 - o - 12 17 - o o 12 15 - o - 13 15 - o - 13 17 - + o 13 16 - + o 14 17 - o o 14 15 - o o 14 16 - + o " + }, + { + "local_env": "P-3m1\nO (1a) O1[Pr]234[Pr]561O[Pr@@]14[Pr@]4(O3)[Pr@@](O5)([Pr@@]6(O2)O4)O1\nPr (2d) [O][Pr]([O])([O])([O])([O])[O].[O]\nO (2d) [Pr]O[Pr]1O[Pr]O[Pr]O1", + "composition": "O3Pr2", + "cif_symmetrized": "data_Pr2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Pr2O3\n_chemical_formula_sum 'Pr2 O3'\n_cell_volume 80.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2O3\n_chemical_formula_sum 'Pr2 O3'\n_cell_volume 80.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr3 1 0.67 0.33 0.75 1.0\n Pr Pr4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.8\nO 2 2.3 1 38\nO 1 2.3 2 38 3 180\nO 2 2.7 3 76 4 -132", + "mbid": "mb-log-kvrh-08813", + "atom_sequences": "Pr Pr O O O", + "atom_sequences_plusplus": "Pr Pr O O O 3.9 3.9 6.14 90 90 120", + "crystal_text_llm": "3.9 3.9 6.1\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", + "slices": "Pr Pr O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Dy@]123[Dy@]45[Dy@@]63[Dy]378[Dy@]92[Dy@]21[Dy@]14[Dy]4%105[Dy]567[Y]6784[Dy]421[Dy]396[Dy]%10574\nDy (3c) [Dy@@]123[Dy@@]45[Y@]63[Dy]378[Y@@]92[Dy@@]21[Dy@]15[Y]5%104[Dy]467[Dy]6785[Y]521[Dy]396[Dy]%10475", + "composition": "Dy3Y", + "cif_symmetrized": "data_Dy3Y\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Dy3Y\n_chemical_formula_sum 'Dy3 Y1'\n_cell_volume 127.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.5 0.5 1.0\n Y Y1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Dy3Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Y\n_chemical_formula_sum 'Dy3 Y1'\n_cell_volume 127.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.5 1.0\n Dy Dy2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.0 1.0 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 60\nY 3 3.6 1 60 2 -180", + "mbid": "mb-log-kvrh-08818", + "atom_sequences": "Dy Dy Dy Y", + "atom_sequences_plusplus": "Dy Dy Dy Y 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 89 89\nDy\n0.50 0.50 0.00\nDy\n0.50 0.00 0.50\nDy\n0.00 0.50 0.50\nY\n0.00 1.00 0.00", + "slices": "Dy Dy Dy Y 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 1 3 o - o 1 3 o - + 1 3 + - o 1 3 + - + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nHf (1c) [O][Hf]([O])([O])([O])([O])[O]\nHf (1d) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].O=[Hf]\nO (2e) [Hf]O[Hf].[O][Sn]\nO (2e) [Sn]O[Hf].O=[Hf]\nO (2e) [Sn]O[Hf].O=[Hf]", + "composition": "Hf3O8Sn", + "cif_symmetrized": "data_Hf3SnO8\n_symmetry_space_group_name_H-M P2\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 3\n_chemical_formula_structural Hf3SnO8\n_chemical_formula_sum 'Hf3 Sn1 O8'\n_cell_volume 148.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.82 0.5 1.0\n Hf Hf1 1 0.5 0.32 0.5 1.0\n Hf Hf2 1 0.5 0.68 0.0 1.0\n Sn Sn3 1 0.0 0.17 0.0 1.0\n O O4 2 0.23 0.11 0.67 1.0\n O O5 2 0.23 0.89 0.17 1.0\n O O6 2 0.27 0.4 0.17 1.0\n O O7 2 0.28 0.61 0.67 1.0\n", + "cif_p1": "data_Hf3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3SnO8\n_chemical_formula_sum 'Hf3 Sn1 O8'\n_cell_volume 148.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.82 0.75 1.0\n Hf Hf1 1 0.5 0.32 0.75 1.0\n Hf Hf2 1 0.5 0.68 0.25 1.0\n Sn Sn3 1 0.0 0.17 0.25 1.0\n O O4 1 0.23 0.11 0.92 1.0\n O O5 1 0.23 0.89 0.42 1.0\n O O6 1 0.28 0.61 0.92 1.0\n O O7 1 0.27 0.4 0.42 1.0\n O O8 1 0.73 0.4 0.08 1.0\n O O9 1 0.72 0.61 0.58 1.0\n O O10 1 0.77 0.11 0.58 1.0\n O O11 1 0.77 0.89 0.08 1.0\n", + "zmatrix": "Hf\nHf 1 3.8\nHf 2 3.3 1 62\nSn 2 3.7 3 66 1 86\nO 2 2.0 4 75 1 96\nO 3 2.1 1 27 2 -166\nO 1 2.0 2 27 5 79\nO 4 2.1 2 28 3 -14\nO 3 2.2 8 83 2 87\nO 3 2.1 2 40 8 178\nO 2 2.0 10 87 8 97\nO 3 2.1 9 86 10 99", + "mbid": "mb-log-kvrh-08831", + "atom_sequences": "Hf Hf Hf Sn O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Hf Sn O O O O O O O O 4.91 5.78 5.25 90 90 90", + "crystal_text_llm": "4.9 5.8 5.3\n90 90 90\nHf\n0.00 0.82 0.75\nHf\n0.50 0.32 0.75\nHf\n0.50 0.68 0.25\nSn\n0.00 0.17 0.25\nO\n0.23 0.11 0.92\nO\n0.23 0.89 0.42\nO\n0.28 0.61 0.92\nO\n0.27 0.40 0.42\nO\n0.73 0.40 0.08\nO\n0.72 0.61 0.58\nO\n0.77 0.11 0.58\nO\n0.77 0.89 0.08", + "slices": "Hf Hf Hf Sn O O O O O O O O 0 9 - o o 0 10 - + o 0 11 - o + 0 6 o o o 0 5 o o o 0 4 o + o 1 4 o o o 1 7 o o o 1 6 o o o 1 10 o o o 1 9 o o o 1 8 o o + 2 6 o o - 2 7 o o o 2 5 o o o 2 8 o o o 2 9 o o o 2 11 o o o 3 11 - - o 3 10 - o o 3 8 - o o 3 4 o o - 3 5 o - o 3 7 o o o " + }, + { + "local_env": "R-3m\nTa (1a) [S][Ta]([S])([S])([S])([S])[S]\nHg (1b) [S].[S].[S].[S].[S].[S].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nS (2c) [S][Ta]12([S])[S]3[Ta]1([Ta]23([S])[S])([S])[S]", + "composition": "HgS2Ta", + "cif_symmetrized": "data_TaHgS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 29.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TaHgS2\n_chemical_formula_sum 'Ta3 Hg3 S6'\n_cell_volume 287.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 3 0.0 0.0 0.0 1.0\n Hg Hg1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.28 1.0\n", + "cif_p1": "data_TaHgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 9.89\n_cell_angle_alpha 80.17\n_cell_angle_beta 80.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaHgS2\n_chemical_formula_sum 'Ta1 Hg1 S2'\n_cell_volume 95.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n S S2 1 0.72 0.72 0.84 1.0\n S S3 1 0.28 0.28 0.16 1.0\n", + "zmatrix": "Ta\nHg 1 6.2\nS 2 3.8 1 172\nS 1 2.5 2 13 3 -180", + "mbid": "mb-log-kvrh-08832", + "atom_sequences": "Ta Hg S S", + "atom_sequences_plusplus": "Ta Hg S S 3.38 3.38 9.89 80 80 60", + "crystal_text_llm": "3.4 3.4 9.9\n80 80 60\nTa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nS\n0.72 0.72 0.84\nS\n0.28 0.28 0.16", + "slices": "Ta Hg S S 0 2 - - - 0 2 o - - 0 2 - o - 0 3 o - o 0 3 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 3 o + o 1 1 o + o 1 1 + - o 1 1 + o o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "P6_3mc\nO (2b) [Na]O[Co]([Na])[Na].[Na][Na].[Na]\nCo (2b) [O][Co]([O])([O])[O]\nO (6c) [Na]O[Co]([Na])([Na])[Na].[Na][Na].[Na]\nNa (6c) [Na]O[Co]O[Na].[O][Na].[O][Na].[O][Na]\nNa (6c) [Na]O[Na].[Na]O[Na].[Na]O[Na].[O][Na]", + "composition": "Co2Na12O8", + "cif_symmetrized": "data_Na6CoO4\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural Na6CoO4\n_chemical_formula_sum 'Na12 Co2 O8'\n_cell_volume 299.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.07 0.54 0.87 1.0\n Na Na1 6 0.14 0.28 0.54 1.0\n Co Co2 2 0.33 0.67 0.26 1.0\n O O3 6 0.19 0.81 0.15 1.0\n O O4 2 0.33 0.67 0.6 1.0\n", + "cif_p1": "data_Na6CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6CoO4\n_chemical_formula_sum 'Na12 Co2 O8'\n_cell_volume 299.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.14 0.86 0.54 1.0\n Na Na1 1 0.07 0.54 0.87 1.0\n Na Na2 1 0.14 0.28 0.54 1.0\n Na Na3 1 0.46 0.93 0.87 1.0\n Na Na4 1 0.46 0.54 0.87 1.0\n Na Na5 1 0.28 0.14 0.04 1.0\n Na Na6 1 0.72 0.86 0.54 1.0\n Na Na7 1 0.54 0.46 0.37 1.0\n Na Na8 1 0.54 0.07 0.37 1.0\n Na Na9 1 0.86 0.72 0.04 1.0\n Na Na10 1 0.93 0.46 0.37 1.0\n Na Na11 1 0.86 0.14 0.04 1.0\n Co Co12 1 0.33 0.67 0.26 1.0\n Co Co13 1 0.67 0.33 0.76 1.0\n O O14 1 0.19 0.81 0.15 1.0\n O O15 1 0.33 0.67 0.6 1.0\n O O16 1 0.19 0.38 0.15 1.0\n O O17 1 0.62 0.81 0.15 1.0\n O O18 1 0.38 0.19 0.65 1.0\n O O19 1 0.81 0.62 0.65 1.0\n O O20 1 0.67 0.33 0.1 1.0\n O O21 1 0.81 0.19 0.65 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 2 3.0 1 95\nNa 1 3.0 2 60 3 -103\nNa 3 3.0 2 60 4 43\nNa 3 3.5 5 118 2 157\nNa 4 3.0 5 60 1 -88\nNa 3 2.8 7 39 6 23\nNa 6 3.0 8 60 3 -103\nNa 8 3.0 7 75 6 71\nNa 10 3.0 9 38 8 108\nNa 9 3.0 11 60 6 88\nCo 8 2.8 7 65 3 55\nCo 5 2.8 11 31 9 58\nO 13 2.0 1 52 7 -133\nO 13 2.0 5 26 4 -33\nO 13 2.0 6 24 3 -70\nO 13 2.0 10 24 7 70\nO 14 2.0 3 24 8 -115\nO 14 2.0 7 24 8 115\nO 9 2.4 8 51 11 -62\nO 14 2.0 9 57 11 -67", + "mbid": "mb-log-kvrh-08833", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O 7.66 7.66 5.89 90 90 120", + "crystal_text_llm": "7.7 7.7 5.9\n89 90 120\nNa\n0.14 0.86 0.54\nNa\n0.07 0.54 0.87\nNa\n0.14 0.28 0.54\nNa\n0.46 0.93 0.87\nNa\n0.46 0.54 0.87\nNa\n0.28 0.14 0.04\nNa\n0.72 0.86 0.54\nNa\n0.54 0.46 0.37\nNa\n0.54 0.07 0.37\nNa\n0.86 0.72 0.04\nNa\n0.93 0.46 0.37\nNa\n0.86 0.14 0.04\nCo\n0.33 0.67 0.26\nCo\n0.67 0.33 0.76\nO\n0.19 0.81 0.15\nO\n0.33 0.67 0.60\nO\n0.19 0.38 0.15\nO\n0.62 0.81 0.15\nO\n0.38 0.19 0.65\nO\n0.81 0.62 0.65\nO\n0.67 0.33 0.10\nO\n0.81 0.19 0.65", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O 0 10 - o o 0 19 - o o 0 14 o o o 0 15 o o o 0 8 o + o 0 18 o + o 0 1 o o o 0 3 o o o 1 21 - o o 1 13 - o o 1 10 - o o 1 10 - o + 1 20 - o + 1 11 - o + 1 19 - o o 1 14 o o + 1 9 - o + 1 4 o o o 1 2 o o o 1 16 o o + 1 15 o o o 1 3 o o o 1 12 o o + 2 21 - o o 2 10 - o o 2 15 o o o 2 18 o o o 2 16 o o o 2 7 o o o 2 4 o o o 3 14 o o + 3 18 o + o 3 13 o + o 3 8 o + o 3 8 o + + 3 20 o + + 3 5 o + + 3 15 o o o 3 6 o o o 3 4 o o o 3 17 o o + 3 12 o o + 3 21 o + o 3 11 o + + 4 16 o o + 4 15 o o o 4 12 o o + 4 18 o o o 4 13 o o o 4 7 o o o 4 7 o o + 4 20 o o + 4 5 o o + 4 19 o o o 4 6 o o o 4 17 o o + 4 9 o o + 5 16 o o o 5 14 o - o 5 18 o o - 5 20 o o o 5 7 o o o 5 8 o o o 6 17 o o o 6 15 o o o 6 8 o + o 6 21 o + o 6 7 o o o 6 19 o o o 7 16 o o o 7 18 o o o 7 17 o o o 7 12 o o o 7 15 o o o 7 20 o o o 7 8 o o o 7 13 o o o 7 9 o o o 7 19 o o o 7 10 o o o 8 14 o - o 8 20 o o o 8 18 o o o 8 13 o o o 8 17 o - o 8 12 o - o 8 15 o - o 8 11 o o o 8 21 o o o 8 10 o o o 9 19 o o - 9 17 o o o 9 20 o o o 9 14 + o o 9 10 o o o 10 20 o o o 10 13 o o o 10 19 o o o 10 16 + o o 10 11 o o o 10 21 o o o 10 14 + o o 10 12 + o o 10 15 + o o 11 17 o - o 11 21 o o - 11 20 o o o 11 16 + o o 12 14 o o o 12 16 o o o 12 17 o o o 12 15 o o o 13 18 o o o 13 19 o o o 13 21 o o o 13 20 o o + " + }, + { + "local_env": "Pnma\nSc (4b) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Sc]O[Sc]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Sc]1O[Sc]2[Dy]1[Dy][Dy]2", + "composition": "Dy4O12Sc4", + "cif_symmetrized": "data_DyScO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.75\n_cell_length_b 7.99\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyScO3\n_chemical_formula_sum 'Dy4 Sc4 O12'\n_cell_volume 250.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.06 0.75 0.98 1.0\n Sc Sc1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.07 0.19 1.0\n O O3 4 0.06 0.25 0.63 1.0\n", + "cif_p1": "data_DyScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.75\n_cell_length_c 7.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScO3\n_chemical_formula_sum 'Dy4 Sc4 O12'\n_cell_volume 250.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.98 0.06 0.75 1.0\n Dy Dy17 1 0.48 0.44 0.25 1.0\n Dy Dy18 1 0.52 0.56 0.75 1.0\n Dy Dy19 1 0.02 0.94 0.25 1.0\n Sc Sc12 1 0.0 0.5 0.5 1.0\n Sc Sc13 1 0.5 0.0 0.5 1.0\n Sc Sc14 1 0.5 0.0 0.0 1.0\n Sc Sc15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.57 1.0\n O O1 1 0.19 0.19 0.43 1.0\n O O2 1 0.81 0.81 0.93 1.0\n O O3 1 0.31 0.69 0.07 1.0\n O O4 1 0.31 0.69 0.43 1.0\n O O5 1 0.81 0.81 0.57 1.0\n O O6 1 0.19 0.19 0.07 1.0\n O O7 1 0.69 0.31 0.93 1.0\n O O8 1 0.87 0.56 0.25 1.0\n O O9 1 0.37 0.94 0.75 1.0\n O O10 1 0.63 0.06 0.25 1.0\n O O11 1 0.13 0.44 0.75 1.0\n", + "zmatrix": "Dy\nDy 1 5.3\nDy 1 3.8 2 50\nDy 2 3.8 3 84 1 -180\nSc 4 3.2 2 55 3 -50\nSc 2 3.2 1 36 3 -102\nSc 2 3.2 6 77 5 -126\nSc 4 3.2 2 55 7 3\nO 6 2.1 3 31 1 -55\nO 6 2.1 5 20 2 -79\nO 3 2.6 9 118 1 53\nO 8 2.1 2 43 4 54\nO 5 2.1 2 43 4 -54\nO 3 2.6 11 69 9 -59\nO 7 2.1 8 20 2 79\nO 3 2.3 1 41 9 159\nO 2 2.2 14 51 9 -100\nO 3 2.3 11 73 14 -78\nO 6 2.1 7 21 2 -68\nO 5 2.1 3 38 10 98", + "mbid": "mb-log-kvrh-08834", + "atom_sequences": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O 5.45 5.75 7.99 90 90 90", + "crystal_text_llm": "5.5 5.7 8.0\n90 90 90\nDy\n0.98 0.06 0.75\nDy\n0.48 0.44 0.25\nDy\n0.52 0.56 0.75\nDy\n0.02 0.94 0.25\nSc\n0.00 0.50 0.50\nSc\n0.50 0.00 0.50\nSc\n0.50 0.00 0.00\nSc\n0.00 0.50 0.00\nO\n0.69 0.31 0.57\nO\n0.19 0.19 0.43\nO\n0.81 0.81 0.93\nO\n0.31 0.69 0.07\nO\n0.31 0.69 0.43\nO\n0.81 0.81 0.57\nO\n0.19 0.19 0.07\nO\n0.69 0.31 0.93\nO\n0.87 0.56 0.25\nO\n0.37 0.94 0.75\nO\n0.63 0.06 0.25\nO\n0.13 0.44 0.75", + "slices": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O 0 13 o - o 0 10 o - o 0 8 o o o 0 15 o o o 0 17 + - o 0 19 + o o 1 14 o o o 1 9 o o o 1 11 o o o 1 12 o o o 1 18 o o o 1 16 o o o 2 19 o o o 2 17 o o o 2 8 o o o 2 15 o o o 2 13 o o o 2 10 o o o 3 16 - o o 3 18 - + o 3 11 o o o 3 12 o o o 3 14 o + o 3 9 o + o 4 8 - o o 4 16 - o o 4 13 - o o 4 9 o o o 4 19 o o o 4 12 o o o 5 12 o - o 5 17 o - o 5 9 o o o 5 13 o - o 5 18 o o o 5 8 o o o 6 17 o - - 6 11 o - o 6 14 o o o 6 10 o - - 6 15 o o - 6 18 o o o 7 15 - o - 7 10 - o - 7 16 - o o 7 19 o o - 7 14 o o o 7 11 o o o " + }, + { + "local_env": "P4/nmm\nSe (2a) [Se]1[Ho]2[Se][Ho@@]34[Ho]1[Se][Ho@@]2([Se]3)[Se]4\nSe (2c) [Se]1[Ho]2[Ho]3[Se][Ho]451[Se][Ho]2[Ho]3([Se]4)[Se]5\nHo (2c) [Se][Ho]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", + "composition": "Ho2Se4", + "cif_symmetrized": "data_HoSe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HoSe2\n_chemical_formula_sum 'Ho2 Se4'\n_cell_volume 136.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.5 0.73 1.0\n Se Se1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_HoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSe2\n_chemical_formula_sum 'Ho2 Se4'\n_cell_volume 136.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.75 0.75 0.73 1.0\n Ho Ho1 1 0.25 0.25 0.27 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n Se Se4 1 0.75 0.25 0.0 1.0\n Se Se5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 4.7\nSe 1 3.0 2 37\nSe 2 3.0 1 37 3 180\nSe 2 3.1 3 75 4 -151\nSe 5 2.9 2 62 3 -82", + "mbid": "mb-log-kvrh-08849", + "atom_sequences": "Ho Ho Se Se Se Se", + "atom_sequences_plusplus": "Ho Ho Se Se Se Se 4.06 4.06 8.31 90 90 90", + "crystal_text_llm": "4.1 4.1 8.3\n90 90 90\nHo\n0.75 0.75 0.73\nHo\n0.25 0.25 0.27\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nSe\n0.75 0.25 0.00\nSe\n0.25 0.75 0.00", + "slices": "Ho Ho Se Se Se Se 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) O1[Ga]2[Sr][Sb]1[Sr]2.[Sr].[Sr]\nO (4h) O1[Ga]2[Sr][Sb]1[Sr]2", + "composition": "GaO6SbSr2", + "cif_symmetrized": "data_Sr2GaSbO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2GaSbO6\n_chemical_formula_sum 'Sr4 Ga2 Sb2 O12'\n_cell_volume 253.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ga Ga1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.0 0.5 1.0\n O O3 8 0.21 0.71 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sr2GaSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.66\n_cell_angle_alpha 119.6\n_cell_angle_beta 119.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2GaSbO6\n_chemical_formula_sum 'Sr2 Ga1 Sb1 O6'\n_cell_volume 126.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n Sb Sb9 1 0.5 0.5 0.0 1.0\n O O0 1 0.79 0.71 0.0 1.0\n O O1 1 0.29 0.79 0.0 1.0\n O O2 1 0.71 0.21 0.0 1.0\n O O3 1 0.21 0.29 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nGa 1 3.5 2 55\nSb 2 3.5 1 55 3 89\nO 4 2.0 2 118 1 127\nO 4 2.0 5 90 1 51\nO 4 2.0 2 49 5 62\nO 3 2.0 4 9 1 46\nO 3 2.0 1 54 2 60\nO 4 2.0 2 54 1 60", + "mbid": "mb-log-kvrh-08850", + "atom_sequences": "Sr Sr Ga Sb O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ga Sb O O O O O O 5.59 5.59 5.66 119 119 90", + "crystal_text_llm": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nGa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.00\nO\n0.79 0.71 0.00\nO\n0.29 0.79 0.00\nO\n0.71 0.21 0.00\nO\n0.21 0.29 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ga Sb O O O O O O 0 4 - o o 0 4 o o + 0 9 - o o 0 9 o o o 0 6 - o o 0 6 o + + 0 8 o + o 0 8 o o o 0 7 o + + 0 7 o o o 0 5 o o o 0 5 o o + 1 6 o o o 1 6 o o + 1 5 o - o 1 5 + o + 1 9 o o o 1 9 o - o 1 7 o o o 1 7 + o + 1 4 o o + 1 4 o - o 1 8 o o o 1 8 + o o 2 9 - - - 2 4 - - o 2 6 - o o 2 5 o - o 2 7 o o o 2 8 o o o 3 8 o o - 3 7 o o o 3 5 o o o 3 6 o o o 3 4 o o o 3 9 o o o " + }, + { + "local_env": "C2/m\nBi (2i) I[Bi]([Bi])I.[I].[I].[I]\nI (2i) I[Bi].[Bi].[Bi].[Bi]\nI (2i) I[Bi][Bi].[Bi][Bi].[Bi].[Bi]\nBi (2i) [Bi][Bi]([Bi])[Bi].[I].[I].[I]", + "composition": "Bi4I4", + "cif_symmetrized": "data_BiI\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 15.62\n_cell_length_b 4.42\n_cell_length_c 11.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural BiI\n_chemical_formula_sum 'Bi8 I8'\n_cell_volume 731.04\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.18 0.0 0.99 1.0\n Bi Bi1 4 0.2 0.0 0.28 1.0\n I I2 4 0.05 0.5 0.22 1.0\n I I3 4 0.15 0.0 0.63 1.0\n", + "cif_p1": "data_BiI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 8.11\n_cell_length_c 11.04\n_cell_angle_alpha 105.68\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiI\n_chemical_formula_sum 'Bi4 I4'\n_cell_volume 365.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.18 0.36 0.99 1.0\n Bi Bi1 1 0.8 0.6 0.72 1.0\n Bi Bi2 1 0.2 0.4 0.28 1.0\n Bi Bi3 1 0.82 0.64 0.01 1.0\n I I4 1 0.45 0.9 0.78 1.0\n I I5 1 0.55 0.1 0.22 1.0\n I I6 1 0.85 0.69 0.37 1.0\n I I7 1 0.15 0.31 0.63 1.0\n", + "zmatrix": "Bi\nBi 1 4.5\nBi 2 5.3 1 110\nBi 3 4.5 2 110 1 -180\nI 2 3.1 1 87 3 83\nI 3 3.1 4 87 2 -83\nI 3 3.1 4 58 2 9\nI 2 3.1 1 58 3 -9", + "mbid": "mb-log-kvrh-08853", + "atom_sequences": "Bi Bi Bi Bi I I I I", + "atom_sequences_plusplus": "Bi Bi Bi Bi I I I I 4.42 8.11 11.04 105 90 105", + "crystal_text_llm": "4.4 8.1 11.0\n105 90 105\nBi\n0.18 0.36 0.99\nBi\n0.80 0.60 0.72\nBi\n0.20 0.40 0.28\nBi\n0.82 0.64 0.01\nI\n0.45 0.90 0.78\nI\n0.55 0.10 0.22\nI\n0.85 0.69 0.37\nI\n0.15 0.31 0.63", + "slices": "Bi Bi Bi Bi I I I I 0 3 - o + 0 3 o o + 0 2 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 o o + 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [La@]123[La@]45[La@@]63[La]378[La@@]92[La@]21[La@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nLa (3c) [La]1234[La]567[Al]893[La]3%10%11%12%13%14%15%1645[La]451[Al]123[La]23%13[Al]%13%125[La]6%104[Al]47%11[La]9%15([La]8%1412)[La]%163%134", + "composition": "AlLa3", + "cif_symmetrized": "data_La3Al\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3Al\n_chemical_formula_sum 'La3 Al1'\n_cell_volume 123.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_La3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Al\n_chemical_formula_sum 'La3 Al1'\n_cell_volume 123.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.0 0.5 0.5 1.0\n La La2 1 0.5 0.5 0.0 1.0\n La La3 1 0.5 0.0 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.5\nLa 1 3.5 2 60\nAl 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-08861", + "atom_sequences": "La La La Al", + "atom_sequences_plusplus": "La La La Al 4.98 4.98 4.98 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.50 0.50\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00", + "slices": "La La La Al 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "R-3m\nGe (2c) [P][Ge]([P])[P].[P].[P].[P]\nP (6h) [P]P([Ge])[P].[Ge]", + "composition": "Ge2P6", + "cif_symmetrized": "data_GeP3\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 10.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural GeP3\n_chemical_formula_sum 'Ge6 P18'\n_cell_volume 441.43\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 6 0.0 0.0 0.26 1.0\n P P1 18 0.02 0.51 0.72 1.0\n", + "cif_p1": "data_GeP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 84.2\n_cell_angle_beta 84.2\n_cell_angle_gamma 84.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeP3\n_chemical_formula_sum 'Ge2 P6'\n_cell_volume 147.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge6 1 0.74 0.74 0.74 1.0\n Ge Ge7 1 0.26 0.26 0.26 1.0\n P P0 1 0.21 0.21 0.74 1.0\n P P1 1 0.21 0.74 0.21 1.0\n P P2 1 0.79 0.26 0.79 1.0\n P P3 1 0.79 0.79 0.26 1.0\n P P4 1 0.26 0.79 0.79 1.0\n P P5 1 0.74 0.21 0.21 1.0\n", + "zmatrix": "Ge\nGe 1 4.8\nP 2 2.5 1 60\nP 2 2.5 3 97 1 -49\nP 1 2.5 3 49 2 -98\nP 1 2.5 4 49 5 98\nP 1 2.5 3 49 4 64\nP 2 2.5 6 49 5 -64", + "mbid": "mb-log-kvrh-08862", + "atom_sequences": "Ge Ge P P P P P P", + "atom_sequences_plusplus": "Ge Ge P P P P P P 5.3 5.3 5.3 84 84 84", + "crystal_text_llm": "5.3 5.3 5.3\n84 84 84\nGe\n0.74 0.74 0.74\nGe\n0.26 0.26 0.26\nP\n0.21 0.21 0.74\nP\n0.21 0.74 0.21\nP\n0.79 0.26 0.79\nP\n0.79 0.79 0.26\nP\n0.26 0.79 0.79\nP\n0.74 0.21 0.21", + "slices": "Ge Ge P P P P P P 0 6 o o o 0 6 + o o 0 4 o o o 0 4 o + o 0 5 o o o 0 5 o o + 1 2 o o - 1 2 o o o 1 3 o - o 1 3 o o o 1 7 - o o 1 7 o o o 2 4 - o o 2 6 o - o 3 5 - o o 3 6 o o - 4 7 o o + 5 7 o + o " + }, + { + "local_env": "P-6m2\nMg (1a) [Ce]1[Ce][Ce]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Ce]1[Ce][Ce]1\nCe (1d) [Ce]12[Ce]3[Ce]4562[Ce]1[Ce]5[Ce]6[Ce]34.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1", + "composition": "CeMg", + "cif_symmetrized": "data_CeMg\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CeMg\n_chemical_formula_sum 'Ce1 Mg1'\n_cell_volume 50.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg\n_chemical_formula_sum 'Ce1 Mg1'\n_cell_volume 50.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ce\nMg 1 3.5", + "mbid": "mb-log-kvrh-08866", + "atom_sequences": "Ce Mg", + "atom_sequences_plusplus": "Ce Mg 3.11 3.11 5.98 90 90 120", + "crystal_text_llm": "3.1 3.1 6.0\n90 90 120\nCe\n0.33 0.67 0.50\nMg\n0.00 0.00 0.00", + "slices": "Ce Mg 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4_1md\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (4b) [Cr]O[Nb].[Cr]\nO (4b) [Cr]O[Nb].[Nb]", + "composition": "Cr2Nb2O8", + "cif_symmetrized": "data_NbCrO4\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.7\n_cell_length_b 6.7\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural NbCrO4\n_chemical_formula_sum 'Nb4 Cr4 O16'\n_cell_volume 274.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.01 1.0\n Cr Cr1 4 0.0 0.0 0.5 1.0\n O O2 8 0.0 0.3 0.49 1.0\n O O3 8 0.0 0.3 1.0 1.0\n", + "cif_p1": "data_NbCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.64\n_cell_angle_alpha 72.92\n_cell_angle_beta 107.08\n_cell_angle_gamma 65.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCrO4\n_chemical_formula_sum 'Nb2 Cr2 O8'\n_cell_volume 137.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.26 0.24 0.5 1.0\n Nb Nb1 1 0.01 0.99 0.0 1.0\n Cr Cr2 1 0.75 0.75 0.5 1.0\n Cr Cr3 1 0.5 0.5 0.0 1.0\n O O4 1 0.55 0.25 0.8 1.0\n O O5 1 0.05 0.76 0.8 1.0\n O O6 1 1.0 0.31 0.7 1.0\n O O7 1 0.49 0.81 0.7 1.0\n O O8 1 1.0 0.7 0.3 1.0\n O O9 1 0.49 0.2 0.3 1.0\n O O10 1 0.44 0.76 0.2 1.0\n O O11 1 0.94 0.25 0.2 1.0\n", + "zmatrix": "Nb\nNb 1 3.7\nCr 2 3.7 1 80\nCr 2 3.0 1 65 3 68\nO 1 2.0 3 45 2 -145\nO 5 3.1 1 92 2 66\nO 3 2.0 5 53 4 -81\nO 3 2.1 6 18 5 -128\nO 3 2.0 7 82 4 -73\nO 1 1.9 4 23 5 -92\nO 2 1.9 3 23 4 0\nO 4 2.0 9 53 7 -73", + "mbid": "mb-log-kvrh-08876", + "atom_sequences": "Nb Nb Cr Cr O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Cr Cr O O O O O O O O 5.64 5.64 5.64 72 107 65", + "crystal_text_llm": "5.6 5.6 5.6\n72 107 65\nNb\n0.26 0.24 0.50\nNb\n0.01 0.99 0.00\nCr\n0.75 0.75 0.50\nCr\n0.50 0.50 0.00\nO\n0.55 0.25 0.80\nO\n0.05 0.76 0.80\nO\n1.00 0.31 0.70\nO\n0.49 0.81 0.70\nO\n1.00 0.70 0.30\nO\n0.49 0.20 0.30\nO\n0.44 0.76 0.20\nO\n0.94 0.25 0.20", + "slices": "Nb Nb Cr Cr O O O O O O O O 0 7 o - o 0 11 - o o 0 8 - o o 0 6 - o o 0 9 o o o 0 4 o o o 1 5 o o - 1 8 - o o 1 4 - + - 1 10 o o o 1 6 - + - 1 11 - + o 2 10 o o o 2 9 o + o 2 7 o o o 2 8 o o o 2 6 o o o 2 5 + o o 3 4 o o - 3 9 o o o 3 5 o o - 3 11 o o o 3 7 o o - 3 10 o o o " + }, + { + "local_env": "Pbam\nSi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Si]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh]12[Si@]34[Rh]5[Rh]672[Si@@]21[Rh]1894[Si@@]57[Rh@@]62[Si@]29[Rh]4[Si@]51[Rh@@]13[Si@@]38[Rh]451[Rh]23\nRh (4g) [Rh]12[Si@]34[Rh]5[Rh]6782[Si]291[Rh]1%1046[Si]458[Rh]579[Rh@]62[Rh]278[Rh@@]3([Si@@]12[Rh@@]458)[Si@@]%1067\nSi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Si]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012\nRh (4h) [Si]1[Rh@]23[Si]456[Rh@]71[Si@@]18[Rh]9%10%116[Si@@]2([Rh]1)[Rh]129[Rh@]34[Si]3%101[Rh@@]57[Rh]8%113[Si]2", + "composition": "Rh10Si6", + "cif_symmetrized": "data_Si3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.4\n_cell_length_b 10.31\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Si3Rh5\n_chemical_formula_sum 'Si6 Rh10'\n_cell_volume 217.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.1 0.65 0.5 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.16 0.21 0.0 1.0\n Rh Rh3 4 0.17 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Si3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.4\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3Rh5\n_chemical_formula_sum 'Si6 Rh10'\n_cell_volume 217.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.1 0.65 1.0\n Si Si1 1 0.5 0.9 0.35 1.0\n Si Si2 1 0.5 0.6 0.85 1.0\n Si Si3 1 0.5 0.4 0.15 1.0\n Si Si4 1 0.0 0.5 0.5 1.0\n Si Si5 1 0.0 0.0 0.0 1.0\n Rh Rh6 1 0.5 0.33 0.39 1.0\n Rh Rh7 1 0.5 0.67 0.61 1.0\n Rh Rh8 1 0.5 0.83 0.11 1.0\n Rh Rh9 1 0.5 0.17 0.89 1.0\n Rh Rh10 1 0.0 0.34 0.71 1.0\n Rh Rh11 1 0.0 0.66 0.29 1.0\n Rh Rh12 1 0.0 0.84 0.79 1.0\n Rh Rh13 1 0.0 0.16 0.21 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Si\nSi 1 5.4\nSi 1 3.3 2 72\nSi 2 3.3 1 72 3 -180\nSi 2 3.3 1 36 3 -90\nSi 4 3.3 5 103 2 -151\nRh 5 2.4 4 34 1 13\nRh 5 2.4 3 34 7 -50\nRh 4 2.4 2 48 7 -180\nRh 3 2.4 1 48 8 -180\nRh 5 2.4 1 47 3 -53\nRh 5 2.4 2 47 4 -53\nRh 3 2.4 11 65 8 79\nRh 6 2.4 4 47 12 -41\nRh 4 2.6 6 52 14 -98\nRh 1 2.6 5 52 11 98", + "mbid": "mb-log-kvrh-08880", + "atom_sequences": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 3.91 5.4 10.31 90 90 90", + "crystal_text_llm": "3.9 5.4 10.3\n90 90 90\nSi\n0.50 0.10 0.65\nSi\n0.50 0.90 0.35\nSi\n0.50 0.60 0.85\nSi\n0.50 0.40 0.15\nSi\n0.00 0.50 0.50\nSi\n0.00 0.00 0.00\nRh\n0.50 0.33 0.39\nRh\n0.50 0.67 0.61\nRh\n0.50 0.83 0.11\nRh\n0.50 0.17 0.89\nRh\n0.00 0.34 0.71\nRh\n0.00 0.66 0.29\nRh\n0.00 0.84 0.79\nRh\n0.00 0.16 0.21\nRh\n0.00 0.50 0.00\nRh\n0.00 0.00 0.50", + "slices": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 15 o o o 0 15 + o o 0 12 o - o 0 12 + - o 0 10 o o o 0 10 + o o 0 7 o - o 0 9 o o o 0 6 o o o 1 11 o o o 1 11 + o o 1 13 o + o 1 13 + + o 1 15 o + o 1 15 + + o 1 8 o o o 1 6 o + o 1 7 o o o 2 10 o o o 2 10 + o o 2 14 o o + 2 14 + o + 2 12 o o o 2 12 + o o 2 9 o o o 2 7 o o o 2 8 o o + 3 13 o o o 3 13 + o o 3 14 o o o 3 14 + o o 3 11 o o o 3 11 + o o 3 6 o o o 3 8 o o o 3 9 o o - 4 6 - o o 4 6 o o o 4 7 - o o 4 7 o o o 4 15 o o o 4 15 o + o 4 10 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 9 - o - 5 9 o o - 5 12 o - - 5 14 o - o 5 14 o o o 5 13 o o o 6 13 o o o 6 13 + o o 6 15 o o o 6 15 + o o 6 11 o o o 6 11 + o o 6 7 o o o 7 10 o o o 7 10 + o o 7 15 o + o 7 15 + + o 7 12 o o o 7 12 + o o 8 14 o o o 8 14 + o o 8 11 o o o 8 11 + o o 8 13 o + o 8 13 + + o 8 9 o + - 9 12 o - o 9 12 + - o 9 10 o o o 9 10 + o o 9 14 o o + 9 14 + o + 10 15 o o o 10 12 o - o 10 12 o o o 10 14 o o + 11 14 o o o 11 13 o o o 11 13 o + o 11 15 o + o 12 14 o o + 12 15 o + o 13 15 o o o 13 14 o o o " + }, + { + "local_env": "C2/m\nO (1c) [As]O[As]\nZn (2g) [O][Zn]([O])([O])([O])([O])[O]\nAs (2i) [O][As]([O])[O].[O]\nO (2i) [Zn]O[As].[Zn]\nO (4j) [Zn]O[As].[Zn]", + "composition": "As2O7Zn2", + "cif_symmetrized": "data_Zn2As2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.76\n_cell_length_b 8.63\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Zn2As2O7\n_chemical_formula_sum 'Zn4 As4 O14'\n_cell_volume 274.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.31 0.0 1.0\n As As1 4 0.23 0.0 0.4 1.0\n O O2 8 0.23 0.17 0.21 1.0\n O O3 4 0.09 0.5 0.27 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zn2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.48\n_cell_length_c 5.48\n_cell_angle_alpha 103.86\n_cell_angle_beta 98.85\n_cell_angle_gamma 98.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2As2O7\n_chemical_formula_sum 'Zn2 As2 O7'\n_cell_volume 137.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.31 0.69 1.0\n Zn Zn1 1 0.0 0.69 0.31 1.0\n As As2 1 0.4 0.23 0.23 1.0\n As As3 1 0.6 0.77 0.77 1.0\n O O4 1 0.27 0.59 0.59 1.0\n O O5 1 0.21 0.07 0.4 1.0\n O O6 1 0.21 0.4 0.07 1.0\n O O7 1 0.5 0.0 0.0 1.0\n O O8 1 0.79 0.6 0.93 1.0\n O O9 1 0.79 0.93 0.6 1.0\n O O10 1 0.73 0.41 0.41 1.0\n", + "zmatrix": "Zn\nZn 1 3.3\nAs 1 3.4 2 61\nAs 2 3.4 1 61 3 -72\nO 4 1.7 1 29 2 -13\nO 3 1.7 1 37 5 166\nO 3 1.7 2 37 5 -166\nO 3 1.7 6 106 7 -116\nO 4 1.7 5 114 1 35\nO 4 1.7 9 114 5 -133\nO 3 1.7 4 47 8 0", + "mbid": "mb-log-kvrh-08882", + "atom_sequences": "Zn Zn As As O O O O O O O", + "atom_sequences_plusplus": "Zn Zn As As O O O O O O O 4.86 5.48 5.48 103 98 98", + "crystal_text_llm": "4.9 5.5 5.5\n103 98 98\nZn\n0.00 0.31 0.69\nZn\n0.00 0.69 0.31\nAs\n0.40 0.23 0.23\nAs\n0.60 0.77 0.77\nO\n0.27 0.59 0.59\nO\n0.21 0.07 0.40\nO\n0.21 0.40 0.07\nO\n0.50 0.00 0.00\nO\n0.79 0.60 0.93\nO\n0.79 0.93 0.60\nO\n0.73 0.41 0.41", + "slices": "Zn Zn As As O O O O O O O 0 9 - - o 0 10 - o o 0 8 - o o 0 5 o o o 0 4 o o o 0 6 o o + 1 8 - o - 1 10 - o o 1 9 - o o 1 6 o o o 1 4 o o o 1 5 o + o 2 5 o o o 2 6 o o o 2 7 o o o 2 10 o o o 3 4 o o o 3 7 o + + 3 8 o o o 3 9 o o o " + }, + { + "local_env": "C2/m\nCo (2g) [O][Co]([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Si].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Co].[Li].[Co]\nO (4j) [Li][Si]O[Co].[Li]", + "composition": "Co2Li4O8Si2", + "cif_symmetrized": "data_Li2CoSiO4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.35\n_cell_length_b 7.68\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2CoSiO4\n_chemical_formula_sum 'Li8 Co4 Si4 O16'\n_cell_volume 354.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.18 0.5 1.0\n Li Li1 4 0.18 0.5 0.26 1.0\n Co Co2 4 0.0 0.19 0.0 1.0\n Si Si3 4 0.18 0.5 0.74 1.0\n O O4 8 0.04 0.33 0.75 1.0\n O O5 4 0.19 0.0 0.03 1.0\n O O6 4 0.2 0.0 0.47 1.0\n", + "cif_p1": "data_Li2CoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 6.28\n_cell_angle_alpha 89.45\n_cell_angle_beta 90.55\n_cell_angle_gamma 87.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoSiO4\n_chemical_formula_sum 'Li4 Co2 Si2 O8'\n_cell_volume 177.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.18 0.5 1.0\n Li Li1 1 0.32 0.68 0.74 1.0\n Li Li2 1 0.68 0.32 0.26 1.0\n Li Li3 1 0.82 0.82 0.5 1.0\n Co Co4 1 0.81 0.81 0.0 1.0\n Co Co5 1 0.19 0.19 1.0 1.0\n Si Si6 1 0.32 0.68 0.26 1.0\n Si Si7 1 0.68 0.32 0.74 1.0\n O O8 1 0.19 0.81 0.03 1.0\n O O9 1 0.2 0.8 0.47 1.0\n O O10 1 0.29 0.37 0.25 1.0\n O O11 1 0.37 0.29 0.75 1.0\n O O12 1 0.63 0.71 0.25 1.0\n O O13 1 0.71 0.63 0.75 1.0\n O O14 1 0.8 0.2 0.53 1.0\n O O15 1 0.81 0.19 0.97 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nLi 1 3.2 2 78\nLi 3 3.2 2 51 1 -180\nCo 4 3.1 3 60 2 -130\nCo 1 3.1 2 60 3 130\nSi 3 2.6 2 48 5 -49\nSi 2 2.6 3 48 6 49\nO 7 1.7 5 79 3 -135\nO 7 1.6 2 34 9 0\nO 7 1.7 1 32 3 56\nO 8 1.7 6 30 1 20\nO 7 1.7 5 30 4 -20\nO 8 1.7 4 32 2 -55\nO 8 1.6 3 34 12 128\nO 8 1.7 12 108 14 115", + "mbid": "mb-log-kvrh-08889", + "atom_sequences": "Li Li Li Li Co Co Si Si O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Co Co Si Si O O O O O O O O 5.31 5.31 6.28 89 90 87", + "crystal_text_llm": "5.3 5.3 6.3\n89 90 87\nLi\n0.18 0.18 0.50\nLi\n0.32 0.68 0.74\nLi\n0.68 0.32 0.26\nLi\n0.82 0.82 0.50\nCo\n0.81 0.81 0.00\nCo\n0.19 0.19 1.00\nSi\n0.32 0.68 0.26\nSi\n0.68 0.32 0.74\nO\n0.19 0.81 0.03\nO\n0.20 0.80 0.47\nO\n0.29 0.37 0.25\nO\n0.37 0.29 0.75\nO\n0.63 0.71 0.25\nO\n0.71 0.63 0.75\nO\n0.80 0.20 0.53\nO\n0.81 0.19 0.97", + "slices": "Li Li Li Li Co Co Si Si O O O O O O O O 0 14 - o o 0 9 o - o 0 10 o o o 0 11 o o o 1 9 o o o 1 8 o o + 1 13 o o o 1 11 o o o 2 12 o o o 2 10 o o o 2 15 o o - 2 14 o o o 3 12 o o o 3 13 o o o 3 14 o + o 3 9 + o o 4 13 o o - 4 12 o o o 4 8 + o o 4 15 o + - 5 8 o - + 5 15 - o o 5 11 o o o 5 10 o o + 6 10 o o o 6 8 o o o 6 9 o o o 6 12 o o o 7 11 o o o 7 14 o o o 7 15 o o o 7 13 o o o " + }, + { + "local_env": "P-31m\nTi (2c) Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl\nCl (6k) Cl[Ti].[Ti]", + "composition": "Cl6Ti2", + "cif_symmetrized": "data_TiCl3\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 6.14\n_cell_length_b 6.14\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural TiCl3\n_chemical_formula_sum 'Ti2 Cl6'\n_cell_volume 207.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.33 0.67 0.0 1.0\n Cl Cl1 6 0.0 0.36 0.78 1.0\n", + "cif_p1": "data_TiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.14\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCl3\n_chemical_formula_sum 'Ti2 Cl6'\n_cell_volume 207.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.0 1.0\n Ti Ti1 1 0.33 0.67 0.0 1.0\n Cl Cl2 1 0.64 0.64 0.78 1.0\n Cl Cl3 1 0.36 0.36 0.22 1.0\n Cl Cl4 1 0.0 0.36 0.78 1.0\n Cl Cl5 1 0.36 0.0 0.78 1.0\n Cl Cl6 1 0.64 0.0 0.22 1.0\n Cl Cl7 1 0.0 0.64 0.22 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nCl 2 5.3 1 71\nCl 1 2.4 2 43 3 42\nCl 3 3.4 4 68 2 92\nCl 3 3.4 5 67 4 -75\nCl 1 2.4 4 90 6 18\nCl 2 2.4 4 90 5 -18", + "mbid": "mb-log-kvrh-08905", + "atom_sequences": "Ti Ti Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Ti Ti Cl Cl Cl Cl Cl Cl 6.14 6.14 6.35 90 90 120", + "crystal_text_llm": "6.1 6.1 6.4\n90 90 119\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.00\nCl\n0.64 0.64 0.78\nCl\n0.36 0.36 0.22\nCl\n0.00 0.36 0.78\nCl\n0.36 0.00 0.78\nCl\n0.64 0.00 0.22\nCl\n0.00 0.64 0.22", + "slices": "Ti Ti Cl Cl Cl Cl Cl Cl 0 5 o o - 0 2 o o - 0 3 o o o 0 6 o o o 0 4 + o - 0 7 + o o 1 4 o o - 1 7 o o o 1 5 o + - 1 2 o o - 1 3 o o o 1 6 o + o " + }, + { + "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nV (2f) [O][V]([O])([O])([O])([O])[O]\nO (2h) [V]O[V]([V])[V].[Li][Li]\nO (2i) [Li][V@]12O[V]3[V@@]2([V]1)[V]3", + "composition": "LiO4V3", + "cif_symmetrized": "data_LiV3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.17\n_cell_length_b 8.65\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural LiV3O4\n_chemical_formula_sum 'Li2 V6 O8'\n_cell_volume 160.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.0 1.0\n V V1 4 0.25 0.25 0.5 1.0\n V V2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_LiV3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 6.1\n_cell_length_c 6.17\n_cell_angle_alpha 120.38\n_cell_angle_beta 54.51\n_cell_angle_gamma 150.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV3O4\n_chemical_formula_sum 'Li1 V3 O4'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.5 0.0 1.0\n V V1 1 1.0 0.5 0.5 1.0\n V V2 1 1.0 1.0 0.0 1.0\n V V3 1 1.0 1.0 0.5 1.0\n O O4 1 0.5 0.0 0.74 1.0\n O O5 1 0.5 0.5 0.25 1.0\n O O6 1 0.5 1.0 0.26 1.0\n O O7 1 0.5 0.5 0.75 1.0\n", + "zmatrix": "Li\nV 1 3.1\nV 1 3.1 2 120\nV 1 3.1 2 60 3 0\nO 2 2.1 4 135 1 -124\nO 4 2.2 3 44 1 -55\nO 3 2.2 6 89 4 -89\nO 4 2.2 2 45 5 2", + "mbid": "mb-log-kvrh-08907", + "atom_sequences": "Li V V V O O O O", + "atom_sequences_plusplus": "Li V V V O O O O 5.31 6.1 6.17 120 54 150", + "crystal_text_llm": "5.3 6.1 6.2\n120 54 150\nLi\n1.00 0.50 0.00\nV\n1.00 0.50 0.50\nV\n1.00 1.00 0.00\nV\n1.00 1.00 0.50\nO\n0.50 0.00 0.74\nO\n0.50 0.50 0.25\nO\n0.50 1.00 0.26\nO\n0.50 0.50 0.75", + "slices": "Li V V V O O O O 0 4 o o - 0 4 + + - 0 5 o o o 0 7 + o - 0 6 o - o 0 6 + o o 1 7 o o o 1 4 o o o 1 4 + + o 1 5 + o o 1 6 o - o 1 6 + o o 2 7 o o - 2 7 + + - 2 6 o o o 2 5 o o o 2 5 + + o 2 4 + + - 3 7 o o o 3 7 + + o 3 4 o + o 3 5 o o o 3 5 + + o 3 6 + o o " + }, + { + "local_env": "Pm-3m\nSm (1a) [Tm]1234[Tm@]56[Tm@]72[Tm]289[Tm]%10%113[Tm@]31[Tm@]16[Tm@@]65[Tm@@]78[Tm]576[Sm]642%10[Tm]315[Tm]9%1176\nTm (3c) [Tm@@]123[Tm@]45[Sm@@]63[Tm]378[Sm@]92[Tm@@]21[Tm@@]15[Sm]5%104[Tm]467[Tm]6785[Sm]521[Tm]396[Tm]%10475", + "composition": "SmTm3", + "cif_symmetrized": "data_SmTm3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmTm3\n_chemical_formula_sum 'Sm1 Tm3'\n_cell_volume 123.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tm Tm1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SmTm3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTm3\n_chemical_formula_sum 'Sm1 Tm3'\n_cell_volume 123.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.0 0.5 0.5 1.0\n Tm Tm2 1 0.5 0.0 0.5 1.0\n Tm Tm3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sm\nTm 1 3.5\nTm 1 3.5 2 60\nTm 2 3.5 3 60 1 -71", + "mbid": "mb-log-kvrh-08912", + "atom_sequences": "Sm Tm Tm Tm", + "atom_sequences_plusplus": "Sm Tm Tm Tm 4.98 4.98 4.98 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nSm\n0.00 0.00 0.00\nTm\n0.00 0.50 0.50\nTm\n0.50 0.00 0.50\nTm\n0.50 0.50 0.00", + "slices": "Sm Tm Tm Tm 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P2/m\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCo (1g) [O][Co]([O])([O])([O])([O])[O]\nO (2m) [Mn]O[Co].[Mn]\nO (2n) [Co]O[Co].[Mn]", + "composition": "CoMnO4", + "cif_symmetrized": "data_MnCoO4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 4.97\n_cell_length_b 2.89\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n O O2 2 0.24 0.0 0.7 1.0\n O O3 2 0.27 0.5 0.3 1.0\n", + "cif_p1": "data_MnCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 2.89\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n O O2 1 0.7 0.0 0.76 1.0\n O O3 1 0.7 0.5 0.27 1.0\n O O4 1 0.3 0.5 0.73 1.0\n O O5 1 0.3 0.0 0.24 1.0\n", + "zmatrix": "Mn\nCo 1 2.9\nO 2 1.9 1 138\nO 2 1.9 1 42 3 1\nO 2 1.9 4 81 3 83\nO 2 1.9 1 42 4 179", + "mbid": "mb-log-kvrh-08916", + "atom_sequences": "Mn Co O O O O", + "atom_sequences_plusplus": "Mn Co O O O O 5.02 2.89 4.97 90 70 90", + "crystal_text_llm": "5.0 2.9 5.0\n90 70 90\nMn\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nO\n0.70 0.00 0.76\nO\n0.70 0.50 0.27\nO\n0.30 0.50 0.73\nO\n0.30 0.00 0.24", + "slices": "Mn Co O O O O 0 5 o o o 0 5 o + o 0 4 o o - 0 2 o o - 0 2 o + - 0 3 o o o 1 4 o - o 1 4 o o o 1 5 o o o 1 3 o - o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nSc (4c) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sc][Sc]1[Al]O[Al]1\nO (8d) [Al]1O[Al]2[Sc]1[Sc][Sc]2", + "composition": "Al4O12Sc4", + "cif_symmetrized": "data_ScAlO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.26\n_cell_length_b 7.3\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScAlO3\n_chemical_formula_sum 'Sc4 Al4 O12'\n_cell_volume 191.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.07 0.25 0.98 1.0\n Al Al1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.56 0.19 1.0\n O O3 4 0.05 0.75 0.62 1.0\n", + "cif_p1": "data_ScAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.26\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlO3\n_chemical_formula_sum 'Sc4 Al4 O12'\n_cell_volume 191.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.48 0.43 0.75 1.0\n Sc Sc17 1 0.98 0.07 0.25 1.0\n Sc Sc18 1 0.02 0.93 0.75 1.0\n Sc Sc19 1 0.52 0.57 0.25 1.0\n Al Al12 1 0.5 0.0 0.0 1.0\n Al Al13 1 0.0 0.5 0.0 1.0\n Al Al14 1 0.0 0.5 0.5 1.0\n Al Al15 1 0.5 0.0 0.5 1.0\n O O0 1 0.19 0.2 0.94 1.0\n O O1 1 0.69 0.3 0.06 1.0\n O O2 1 0.31 0.7 0.56 1.0\n O O3 1 0.81 0.8 0.44 1.0\n O O4 1 0.81 0.8 0.06 1.0\n O O5 1 0.31 0.7 0.94 1.0\n O O6 1 0.69 0.3 0.44 1.0\n O O7 1 0.19 0.2 0.56 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.38 0.95 0.25 1.0\n O O11 1 0.88 0.55 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 4.8\nSc 1 3.5 2 130\nSc 2 3.5 1 50 3 0\nAl 2 3.0 4 65 1 122\nAl 4 3.2 5 65 2 -178\nAl 3 2.9 1 56 4 51\nAl 1 2.9 2 37 4 103\nO 1 2.3 8 89 7 87\nO 5 1.9 4 32 2 -57\nO 7 1.9 1 44 3 55\nO 4 2.3 11 66 1 -78\nO 4 2.3 10 74 12 58\nO 1 2.1 3 41 9 -65\nO 8 1.9 4 32 2 57\nO 8 1.9 7 19 1 81\nO 6 1.9 7 20 4 29\nO 8 1.9 1 48 9 -65\nO 4 2.2 13 72 12 77\nO 1 2.1 12 51 15 97", + "mbid": "mb-log-kvrh-08928", + "atom_sequences": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O 4.97 5.26 7.3 90 90 90", + "crystal_text_llm": "5.0 5.3 7.3\n90 90 90\nSc\n0.48 0.43 0.75\nSc\n0.98 0.07 0.25\nSc\n0.02 0.93 0.75\nSc\n0.52 0.57 0.25\nAl\n0.50 0.00 0.00\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.50\nO\n0.19 0.20 0.94\nO\n0.69 0.30 0.06\nO\n0.31 0.70 0.56\nO\n0.81 0.80 0.44\nO\n0.81 0.80 0.06\nO\n0.31 0.70 0.94\nO\n0.69 0.30 0.44\nO\n0.19 0.20 0.56\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.38 0.95 0.25\nO\n0.88 0.55 0.75", + "slices": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O 0 15 o o o 0 8 o o o 0 10 o o o 0 13 o o o 0 17 o o o 0 19 o o o 1 12 o - o 1 11 o - o 1 9 o o o 1 14 o o o 1 18 + - o 1 16 + o o 2 19 - o o 2 17 - + o 2 10 o o o 2 13 o o o 2 15 o + o 2 8 o + o 3 16 o o o 3 18 o o o 3 9 o o o 3 14 o o o 3 12 o o o 3 11 o o o 4 13 o - - 4 18 o - o 4 8 o o - 4 12 o - o 4 17 o o - 4 9 o o o 5 9 - o o 5 19 - o - 5 12 - o o 5 8 o o - 5 16 o o o 5 13 o o - 6 14 - o o 6 11 - o o 6 19 - o o 6 16 o o o 6 15 o o o 6 10 o o o 7 18 o - o 7 10 o - o 7 15 o o o 7 11 o - o 7 14 o o o 7 17 o o o " + }, + { + "local_env": "Pmmm\nAu (1a) [O][Au]([O])([O])[O]\nK (1g) [O][K].[O][K].[O][K].[O].[O].[O].[O].[O]\nO (2s) [Au]O[Au]", + "composition": "AuKO2", + "cif_symmetrized": "data_KAuO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.08\n_cell_length_b 3.77\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural KAuO2\n_chemical_formula_sum 'K1 Au1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 2 0.5 0.0 0.23 1.0\n", + "cif_p1": "data_KAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.77\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuO2\n_chemical_formula_sum 'K1 Au1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.5 0.5 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.77 1.0\n O O1 1 0.5 0.0 0.23 1.0\n", + "zmatrix": "K\nAu 1 3.5\nO 1 2.9 2 96\nO 2 2.0 1 56 3 -32", + "mbid": "mb-log-kvrh-08929", + "atom_sequences": "K Au O O", + "atom_sequences_plusplus": "K Au O O 3.08 3.77 5.88 90 90 90", + "crystal_text_llm": "3.1 3.8 5.9\n90 90 90\nK\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.77\nO\n0.50 0.00 0.23", + "slices": "K Au O O 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (3c) [Re]O[Re]", + "composition": "KO3Re", + "cif_symmetrized": "data_KReO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KReO3\n_chemical_formula_sum 'K1 Re1 O3'\n_cell_volume 61.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReO3\n_chemical_formula_sum 'K1 Re1 O3'\n_cell_volume 61.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-08938", + "atom_sequences": "K Re O O O", + "atom_sequences_plusplus": "K Re O O O 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "K Re O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "R-3\nCa (2c) [O][Ca][O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ca][Ca][Ti]O[Ti]", + "composition": "Ca2O6Ti2", + "cif_symmetrized": "data_CaTiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 15.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca6 Ti6 O18'\n_cell_volume 374.86\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.0 0.0 0.36 1.0\n Ti Ti1 6 0.0 0.0 0.85 1.0\n O O2 18 0.01 0.4 0.43 1.0\n", + "cif_p1": "data_CaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.92\n_cell_length_c 5.34\n_cell_angle_alpha 116.78\n_cell_angle_beta 60.01\n_cell_angle_gamma 116.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca2 Ti2 O6'\n_cell_volume 124.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.36 0.09 0.36 1.0\n Ca Ca1 1 0.64 0.91 0.64 1.0\n Ti Ti2 1 0.15 0.45 0.15 1.0\n Ti Ti3 1 0.85 0.55 0.85 1.0\n O O4 1 0.03 0.28 0.43 1.0\n O O5 1 0.43 0.28 0.81 1.0\n O O6 1 0.19 0.73 0.97 1.0\n O O7 1 0.81 0.27 0.03 1.0\n O O8 1 0.57 0.72 0.19 1.0\n O O9 1 0.97 0.72 0.57 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nTi 1 3.6 2 60\nTi 2 3.6 1 60 3 -180\nO 3 1.9 1 35 2 -95\nO 4 2.1 1 30 5 79\nO 2 2.3 6 54 5 67\nO 1 2.3 6 105 5 110\nO 3 2.1 2 30 5 -146\nO 4 1.9 2 35 6 124", + "mbid": "mb-log-kvrh-08962", + "atom_sequences": "Ca Ca Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ti Ti O O O O O O 5.34 5.92 5.34 116 60 116", + "crystal_text_llm": "5.3 5.9 5.3\n116 60 116\nCa\n0.36 0.09 0.36\nCa\n0.64 0.91 0.64\nTi\n0.15 0.45 0.15\nTi\n0.85 0.55 0.85\nO\n0.03 0.28 0.43\nO\n0.43 0.28 0.81\nO\n0.19 0.73 0.97\nO\n0.81 0.27 0.03\nO\n0.57 0.72 0.19\nO\n0.97 0.72 0.57", + "slices": "Ca Ca Ti Ti O O O O O O 0 6 o - - 0 9 - - o 0 4 o o o 0 8 o - o 0 7 o o o 0 5 o o o 1 8 o o o 1 6 o o o 1 5 o + o 1 9 o o o 1 4 + + o 1 7 o + + 2 7 - o o 2 4 o o o 2 6 o o - 2 9 - o o 2 5 o o - 2 8 o o o 3 5 o o o 3 8 o o + 3 4 + o o 3 7 o o + 3 9 o o o 3 6 + o o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nMn (1b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Mn].[Mn]", + "composition": "Cl3MnTl", + "cif_symmetrized": "data_MnTlCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn1 Tl1 Cl3'\n_cell_volume 130.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn1 Tl1 Cl3'\n_cell_volume 130.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Mn\nTl 1 4.4\nCl 1 2.5 2 55\nCl 1 2.5 3 90 2 45\nCl 1 2.5 4 90 2 45", + "mbid": "mb-log-kvrh-08970", + "atom_sequences": "Mn Tl Cl Cl Cl", + "atom_sequences_plusplus": "Mn Tl Cl Cl Cl 5.07 5.07 5.07 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nMn\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", + "slices": "Mn Tl Cl Cl Cl 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 - o - 1 4 - o o 1 4 o o - 1 4 o o o 1 2 o - - 1 2 o - o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Pnnm\nMn (2a) [S][Mn]([S])([S])([S])([S])[S]\nS (4g) [S]S([Mn])([Mn])[Mn]", + "composition": "Mn2S4", + "cif_symmetrized": "data_MnS2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.68\n_cell_length_b 5.55\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn2 S4'\n_cell_volume 84.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n S S1 4 0.2 0.37 0.0 1.0\n", + "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 5.55\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn2 S4'\n_cell_volume 84.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.7 0.13 0.5 1.0\n S S3 1 0.3 0.87 0.5 1.0\n S S4 1 0.2 0.37 0.0 1.0\n S S5 1 0.8 0.63 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 4.0\nS 1 2.2 2 67\nS 1 2.2 3 180 2 158\nS 2 2.2 1 29 3 -136\nS 1 2.3 4 88 5 89", + "mbid": "mb-log-kvrh-08972", + "atom_sequences": "Mn Mn S S S S", + "atom_sequences_plusplus": "Mn Mn S S S S 4.68 5.55 3.26 90 90 90", + "crystal_text_llm": "4.7 5.6 3.3\n90 90 90\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nS\n0.70 0.13 0.50\nS\n0.30 0.87 0.50\nS\n0.20 0.37 0.00\nS\n0.80 0.63 0.00", + "slices": "Mn Mn S S S S 0 4 o o o 0 4 o o + 0 3 o o o 0 2 o o o 0 5 o o o 0 5 o o + 1 5 - - o 1 2 - o - 1 2 - o o 1 3 o - - 1 3 o - o 1 4 o o o 2 3 o - o 4 5 - o o " + }, + { + "local_env": "P321\nPd (1a) F[Pd](F)(F)(F)(F)F\nPd (2d) F[Pd](F)(F)(F)(F)F\nF (3f) F[Pd]F.F[Pd]\nF (6g) F[Pd](F)(F)F.F[Pd]", + "composition": "F9Pd3", + "cif_symmetrized": "data_PdF3\n_symmetry_space_group_name_H-M P321\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 150\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd3 F9'\n_cell_volume 184.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 2 0.33 0.67 0.66 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n F F2 6 0.08 0.75 0.82 1.0\n F F3 3 0.0 0.39 0.5 1.0\n", + "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd3 F9'\n_cell_volume 184.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd9 1 0.67 0.33 0.34 1.0\n Pd Pd10 1 0.33 0.67 0.66 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n F F0 1 0.66 0.92 0.82 1.0\n F F1 1 0.08 0.75 0.82 1.0\n F F2 1 0.25 0.34 0.82 1.0\n F F3 1 0.61 0.61 0.5 1.0\n F F4 1 0.39 0.0 0.5 1.0\n F F5 1 0.0 0.39 0.5 1.0\n F F6 1 0.92 0.66 0.18 1.0\n F F7 1 0.34 0.25 0.18 1.0\n F F8 1 0.75 0.08 0.18 1.0\n", + "zmatrix": "Pd\nPd 1 3.9\nPd 1 4.0 2 93\nF 2 2.0 1 101 3 -170\nF 2 2.0 4 89 1 172\nF 2 2.0 4 89 5 -89\nF 1 2.0 2 18 4 -37\nF 1 2.0 7 91 6 5\nF 2 2.0 6 87 7 91\nF 1 2.0 7 87 8 176\nF 1 2.0 3 13 8 -116\nF 1 2.0 10 89 11 89", + "mbid": "mb-log-kvrh-08976", + "atom_sequences": "Pd Pd Pd F F F F F F F F F", + "atom_sequences_plusplus": "Pd Pd Pd F F F F F F F F F 5.41 5.41 7.27 90 90 120", + "crystal_text_llm": "5.4 5.4 7.3\n90 90 120\nPd\n0.67 0.33 0.34\nPd\n0.33 0.67 0.66\nPd\n0.00 0.00 0.00\nF\n0.66 0.92 0.82\nF\n0.08 0.75 0.82\nF\n0.25 0.34 0.82\nF\n0.61 0.61 0.50\nF\n0.39 0.00 0.50\nF\n0.00 0.39 0.50\nF\n0.92 0.66 0.18\nF\n0.34 0.25 0.18\nF\n0.75 0.08 0.18", + "slices": "Pd Pd Pd F F F F F F F F F 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 + o o 1 8 o o o 1 7 o + o 1 4 o o o 1 6 o o o 1 5 o o o 1 3 o o o 2 3 - - - 2 11 - o o 2 4 o - - 2 9 - - o 2 5 o o - 2 10 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Pt]12[Pt]345[Si]6782[Pt]291[Pt]136[Pt@@]34[Pt@@]57[Pt@]89[Pt@@]213\nPt (4c) [Si]12[Pt@@]34[Pt]5672[Pt@@]21[Pt]1[Si]897[Pt]3[Pt@]38[Pt@@]45[Pt@]62[Pt@@]193\nPt (8d) [Si]1[Pt]2[Pt@@]34[Pt]5671[Pt@@]12[Si@@]27[Pt@]41[Pt@@]12[Pt]5[Pt]2[Si@@]36[Pt]12", + "composition": "Pt12Si4", + "cif_symmetrized": "data_SiPt3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.68\n_cell_length_b 7.68\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiPt3\n_chemical_formula_sum 'Si4 Pt12'\n_cell_volume 242.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.08 0.75 0.51 1.0\n Pt Pt1 8 0.19 0.05 0.31 1.0\n Pt Pt2 4 0.01 0.25 0.92 1.0\n", + "cif_p1": "data_SiPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPt3\n_chemical_formula_sum 'Si4 Pt12'\n_cell_volume 242.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.51 0.08 0.75 1.0\n Si Si1 1 0.01 0.42 0.25 1.0\n Si Si2 1 0.99 0.58 0.75 1.0\n Si Si3 1 0.49 0.92 0.25 1.0\n Pt Pt4 1 0.31 0.19 0.05 1.0\n Pt Pt5 1 0.81 0.31 0.95 1.0\n Pt Pt6 1 0.19 0.69 0.45 1.0\n Pt Pt7 1 0.69 0.81 0.55 1.0\n Pt Pt8 1 0.69 0.81 0.95 1.0\n Pt Pt9 1 0.19 0.69 0.05 1.0\n Pt Pt10 1 0.81 0.31 0.55 1.0\n Pt Pt11 1 0.31 0.19 0.45 1.0\n Pt Pt12 1 0.08 0.99 0.75 1.0\n Pt Pt13 1 0.58 0.51 0.25 1.0\n Pt Pt14 1 0.42 0.49 0.75 1.0\n Pt Pt15 1 0.92 0.01 0.25 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 1 3.9 2 96\nSi 2 3.9 3 49 1 -180\nPt 2 2.6 4 85 1 -85\nPt 3 2.4 1 41 4 150\nPt 2 2.4 4 41 5 138\nPt 4 2.6 3 13 7 66\nPt 3 2.6 6 70 8 58\nPt 2 2.4 4 41 5 -65\nPt 3 2.4 1 41 8 -65\nPt 1 2.6 2 13 7 -132\nPt 7 2.9 8 82 9 39\nPt 4 2.4 11 34 12 -56\nPt 1 2.4 7 34 8 56\nPt 11 2.9 14 72 5 49", + "mbid": "mb-log-kvrh-08978", + "atom_sequences": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 5.57 5.68 7.68 90 90 90", + "crystal_text_llm": "5.6 5.7 7.7\n90 90 90\nSi\n0.51 0.08 0.75\nSi\n0.01 0.42 0.25\nSi\n0.99 0.58 0.75\nSi\n0.49 0.92 0.25\nPt\n0.31 0.19 0.05\nPt\n0.81 0.31 0.95\nPt\n0.19 0.69 0.45\nPt\n0.69 0.81 0.55\nPt\n0.69 0.81 0.95\nPt\n0.19 0.69 0.05\nPt\n0.81 0.31 0.55\nPt\n0.31 0.19 0.45\nPt\n0.08 0.99 0.75\nPt\n0.58 0.51 0.25\nPt\n0.42 0.49 0.75\nPt\n0.92 0.01 0.25", + "slices": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 12 o - o 0 11 o o o 0 4 o o + 0 14 o o o 0 7 o - o 0 8 o - o 0 10 o o o 0 5 o o o 1 5 - o - 1 15 - o o 1 10 - o o 1 13 - o o 1 4 o o o 1 11 o o o 1 9 o o o 1 6 o o o 2 10 o o o 2 5 o o o 2 7 o o o 2 8 o o o 2 14 + o o 2 6 + o o 2 9 + o + 2 12 + o o 3 9 o o o 3 6 o o o 3 4 o + o 3 11 o + o 3 8 o o - 3 13 o o o 3 7 o o o 3 15 o + o 4 12 o - - 4 9 o - o 4 9 o o o 4 15 - o o 4 5 - o - 4 5 o o - 4 8 o - - 4 14 o o - 4 13 o o o 4 11 o o o 5 8 o - o 5 8 o o o 5 14 o o o 5 13 o o + 5 12 + - o 5 15 o o + 5 10 o o o 5 9 + o + 6 10 - o o 6 15 - + o 6 12 o o o 6 7 - o o 6 7 o o o 6 13 o o o 6 14 o o o 6 11 o o o 6 11 o + o 6 9 o o o 7 13 o o o 7 14 o o o 7 11 o + o 7 10 o o o 7 10 o + o 7 15 o + o 7 12 + o o 7 8 o o o 8 14 o o o 8 13 o o + 8 9 o o + 8 9 + o + 8 12 + o o 8 15 o + + 9 12 o o - 9 15 - + o 9 14 o o - 9 13 o o o 10 11 o o o 10 11 + o o 10 13 o o o 10 14 o o o 10 15 o o o 10 12 + - o 11 15 - o o 11 12 o - o 11 13 o o o 11 14 o o o " + }, + { + "local_env": "C2/m\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[Fe][Se][Fe]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@@]2([V@]1([Se]2)[Fe])[Se].[Se]", + "composition": "FeSe4V2", + "cif_symmetrized": "data_V2FeSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.22\n_cell_length_b 3.36\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2FeSe4\n_chemical_formula_sum 'V4 Fe2 Se8'\n_cell_volume 245.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.25 0.5 0.68 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.1 0.0 0.44 1.0\n Se Se3 4 0.14 0.5 0.97 1.0\n", + "cif_p1": "data_V2FeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 6.19\n_cell_length_c 6.82\n_cell_angle_alpha 115.55\n_cell_angle_beta 104.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2FeSe4\n_chemical_formula_sum 'V2 Fe1 Se4'\n_cell_volume 122.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.25 0.32 0.51 1.0\n V V1 1 0.75 0.68 0.49 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.1 0.44 0.21 1.0\n Se Se4 1 0.9 0.56 0.79 1.0\n Se Se5 1 0.36 0.03 0.72 1.0\n Se Se6 1 0.64 0.97 0.28 1.0\n", + "zmatrix": "V\nV 1 2.9\nFe 1 3.1 2 95\nSe 1 2.4 2 54 3 -34\nSe 2 2.4 1 54 4 -180\nSe 1 2.7 5 86 3 113\nSe 2 2.7 4 86 5 -166", + "mbid": "mb-log-kvrh-08981", + "atom_sequences": "V V Fe Se Se Se Se", + "atom_sequences_plusplus": "V V Fe Se Se Se Se 3.36 6.19 6.82 115 104 90", + "crystal_text_llm": "3.4 6.2 6.8\n115 104 90\nV\n0.25 0.32 0.51\nV\n0.75 0.68 0.49\nFe\n0.00 0.00 0.00\nSe\n0.10 0.44 0.21\nSe\n0.90 0.56 0.79\nSe\n0.36 0.03 0.72\nSe\n0.64 0.97 0.28", + "slices": "V V Fe Se Se Se Se 0 6 - - o 0 6 o - o 0 3 o o o 0 1 - o o 0 1 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "Cmc2_1\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2a) [Sn]1O[Sn][Ca]1.[Ca]\nO (4b) O1[Sn]2[Ca][Sn]1[Ca]2.[Ca]\nO (4b) [Ca][Sn]1O[Sn][Ca]1.[Ca]\nO (4b) [Ca][Sn]O[Ca].[Ca]\nCa (4b) [O][Ca][O].[O].[O].[O].[O]\nSn (4b) [O][Sn]([O])([O])[O].[O].[O]", + "composition": "Ca6O14Sn4", + "cif_symmetrized": "data_Ca3Sn2O7\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 19.93\n_cell_length_b 5.65\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ca3Sn2O7\n_chemical_formula_sum 'Ca12 Sn8 O28'\n_cell_volume 651.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.19 0.24 0.2 1.0\n Ca Ca1 4 0.0 0.24 0.3 1.0\n Sn Sn2 8 0.1 0.25 0.75 1.0\n O O3 8 0.08 0.06 0.05 1.0\n O O4 8 0.12 0.44 0.45 1.0\n O O5 8 0.2 0.16 0.79 1.0\n O O6 4 0.0 0.35 0.71 1.0\n", + "cif_p1": "data_Ca3Sn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 5.65\n_cell_length_c 10.36\n_cell_angle_alpha 105.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Sn2O7\n_chemical_formula_sum 'Ca6 Sn4 O14'\n_cell_volume 325.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7 0.76 0.0 1.0\n Ca Ca1 1 0.2 0.24 0.0 1.0\n Ca Ca2 1 0.8 0.57 0.62 1.0\n Ca Ca3 1 0.3 0.43 0.38 1.0\n Ca Ca4 1 0.8 0.96 0.38 1.0\n Ca Ca5 1 0.3 0.04 0.62 1.0\n Sn Sn6 1 0.75 0.35 0.2 1.0\n Sn Sn7 1 0.25 0.65 0.8 1.0\n Sn Sn8 1 0.25 0.85 0.2 1.0\n Sn Sn9 1 0.75 0.15 0.8 1.0\n O O10 1 0.71 0.96 0.6 1.0\n O O11 1 0.21 0.04 0.4 1.0\n O O12 1 0.21 0.64 0.6 1.0\n O O13 1 0.71 0.36 0.4 1.0\n O O14 1 0.05 0.32 0.76 1.0\n O O15 1 0.55 0.68 0.24 1.0\n O O16 1 0.55 0.44 0.76 1.0\n O O17 1 0.05 0.56 0.24 1.0\n O O18 1 0.95 0.86 0.84 1.0\n O O19 1 0.45 0.14 0.16 1.0\n O O20 1 0.79 0.35 0.0 1.0\n O O21 1 0.29 0.65 0.0 1.0\n O O22 1 0.95 0.02 0.16 1.0\n O O23 1 0.45 0.98 0.84 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 6.8 2 77\nCa 3 3.7 2 21 1 135\nCa 3 3.7 1 27 4 -123\nCa 4 3.7 3 69 2 126\nSn 4 3.2 5 54 1 51\nSn 6 3.4 3 57 4 -89\nSn 1 3.3 4 38 2 87\nSn 6 3.2 3 54 8 -95\nO 5 2.3 3 38 4 101\nO 6 2.3 4 38 7 -85\nO 8 2.1 4 18 11 82\nO 7 2.1 3 18 4 -52\nO 8 2.1 6 42 13 106\nO 9 2.1 7 17 5 -4\nO 8 2.1 10 17 3 4\nO 9 2.1 4 42 2 58\nO 3 2.6 11 76 17 -75\nO 7 2.1 2 35 4 60\nO 7 2.1 1 41 16 158\nO 9 2.1 2 41 1 42\nO 7 2.1 21 88 20 89\nO 8 2.1 11 44 19 62", + "mbid": "mb-log-kvrh-08989", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O 5.78 5.65 10.36 105 90 90", + "crystal_text_llm": "5.8 5.6 10.4\n105 90 90\nCa\n0.70 0.76 0.00\nCa\n0.20 0.24 0.00\nCa\n0.80 0.57 0.62\nCa\n0.30 0.43 0.38\nCa\n0.80 0.96 0.38\nCa\n0.30 0.04 0.62\nSn\n0.75 0.35 0.20\nSn\n0.25 0.65 0.80\nSn\n0.25 0.85 0.20\nSn\n0.75 0.15 0.80\nO\n0.71 0.96 0.60\nO\n0.21 0.04 0.40\nO\n0.21 0.64 0.60\nO\n0.71 0.36 0.40\nO\n0.05 0.32 0.76\nO\n0.55 0.68 0.24\nO\n0.55 0.44 0.76\nO\n0.05 0.56 0.24\nO\n0.95 0.86 0.84\nO\n0.45 0.14 0.16\nO\n0.79 0.35 0.00\nO\n0.29 0.65 0.00\nO\n0.95 0.02 0.16\nO\n0.45 0.98 0.84", + "slices": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O 0 16 o o - 0 21 o o o 0 15 o o o 0 23 o o - 0 19 o + o 0 20 o o o 0 18 o o - 0 22 o + o 1 18 - - - 1 22 - o o 1 14 o o - 1 20 - o o 1 17 o o o 1 23 o - - 1 19 o o o 1 21 o o o 2 13 o o o 2 16 o o o 2 10 o o o 2 14 + o o 2 12 + o o 2 18 o o o 3 11 o o o 3 17 o o o 3 12 o o o 3 19 o o o 3 13 o o o 3 15 o o o 4 15 o o o 4 13 o + o 4 10 o o o 4 17 + o o 4 22 o + o 4 11 + + o 5 11 o o o 5 12 o - o 5 14 o o o 5 10 o - o 5 23 o - o 5 16 o o o 6 19 o o o 6 15 o o o 6 13 o o o 6 22 o o o 6 20 o o o 6 17 + o o 7 12 o o o 7 14 o o o 7 18 - o o 7 16 o o o 7 21 o o + 7 23 o o o 8 17 o o o 8 22 - + o 8 11 o + o 8 21 o o o 8 15 o o o 8 19 o + o 9 10 o - o 9 23 o - o 9 16 o o o 9 18 o - o 9 14 + o o 9 20 o o + " + }, + { + "local_env": "P-3m1\nNb (1a) [Te][Nb]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Te][Nb]1([Te])[Nb]2([Nb]1([Te]2)([Te])[Te])([Te])[Te]", + "composition": "NbTe2", + "cif_symmetrized": "data_NbTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NbTe2\n_chemical_formula_sum 'Nb1 Te2'\n_cell_volume 84.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_NbTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.05\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTe2\n_chemical_formula_sum 'Nb1 Te2'\n_cell_volume 84.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.33 0.67 0.26 1.0\n Te Te2 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Nb\nTe 1 2.8\nTe 2 4.1 1 111", + "mbid": "mb-log-kvrh-08998", + "atom_sequences": "Nb Te Te", + "atom_sequences_plusplus": "Nb Te Te 3.69 3.69 7.19 90 90 120", + "crystal_text_llm": "3.7 3.7 7.2\n90 90 120\nNb\n0.00 0.00 0.00\nTe\n0.33 0.67 0.26\nTe\n0.67 0.33 0.74", + "slices": "Nb Te Te 0 1 - - o 0 1 o o o 0 1 o - o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "Pmn2_1\nO (2a) [H].[Fe]O[Fe].[Fe]\nH (2a) [OH]\nO (2a) [OH]\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2H2O4", + "cif_symmetrized": "data_FeHO2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.06\n_cell_length_b 4.48\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 69.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.72 0.01 1.0\n H H1 2 0.0 0.81 0.49 1.0\n O O2 2 0.0 0.51 0.66 1.0\n O O3 2 0.0 0.99 0.37 1.0\n", + "cif_p1": "data_FeHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.48\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 69.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.72 0.01 1.0\n Fe Fe1 1 0.5 0.28 0.51 1.0\n H H6 1 0.0 0.81 0.49 1.0\n H H7 1 0.5 0.19 0.99 1.0\n O O2 1 0.0 0.99 0.37 1.0\n O O3 1 0.5 0.01 0.87 1.0\n O O4 1 0.0 0.51 0.66 1.0\n O O5 1 0.5 0.49 0.16 1.0\n", + "zmatrix": "Fe\nFe 1 3.6\nH 1 2.5 2 53\nH 2 2.5 3 100 1 -170\nO 3 1.0 1 62 2 147\nO 4 1.0 2 62 3 147\nO 3 1.6 2 43 5 174\nO 2 2.0 1 27 3 -133", + "mbid": "mb-log-kvrh-09005", + "atom_sequences": "Fe Fe H H O O O O", + "atom_sequences_plusplus": "Fe Fe H H O O O O 3.06 4.48 5.04 90 90 90", + "crystal_text_llm": "3.1 4.5 5.0\n90 90 90\nFe\n0.00 0.72 0.01\nFe\n0.50 0.28 0.51\nH\n0.00 0.81 0.49\nH\n0.50 0.19 0.99\nO\n0.00 0.99 0.37\nO\n0.50 0.01 0.87\nO\n0.00 0.51 0.66\nO\n0.50 0.49 0.16", + "slices": "Fe Fe H H O O O O 0 7 - o o 0 7 o o o 0 5 - + - 0 5 o + - 0 6 o o - 0 4 o o o 1 4 o - o 1 4 + - o 1 6 o o o 1 6 + o o 1 5 o o o 1 7 o o o 2 4 o o o 2 6 o o o 3 5 o o o 3 7 o o + " + }, + { + "local_env": "Pmmn\nSr (2a) [O][Sr][O].[O].[O].[O].[O]\nO (2b) O1[Cu]2[Sr][Cu]1[Sr]2\nO (4e) [Cu]O[Cu][Cu][Sr]\nCu (4e) [O][Cu]([O])([O])[O]", + "composition": "Cu4O6Sr2", + "cif_symmetrized": "data_SrCu2O3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.1\n_cell_length_b 10.83\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 168.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.61 1.0\n Cu Cu1 4 0.0 0.34 0.9 1.0\n O O2 4 0.0 0.17 0.07 1.0\n O O3 2 0.0 0.5 0.73 1.0\n", + "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.83\n_cell_length_b 4.1\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 168.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.25 0.39 1.0\n Sr Sr1 1 0.75 0.75 0.61 1.0\n Cu Cu2 1 0.09 0.75 0.9 1.0\n Cu Cu3 1 0.41 0.75 0.9 1.0\n Cu Cu4 1 0.59 0.25 0.1 1.0\n Cu Cu5 1 0.91 0.25 0.1 1.0\n O O6 1 0.08 0.25 0.93 1.0\n O O7 1 0.25 0.75 0.73 1.0\n O O8 1 0.42 0.25 0.93 1.0\n O O9 1 0.58 0.75 0.07 1.0\n O O10 1 0.75 0.25 0.27 1.0\n O O11 1 0.92 0.75 0.07 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nCu 1 3.3 2 101\nCu 1 3.3 3 64 2 8\nCu 2 3.3 1 38 4 180\nCu 2 3.3 5 64 4 167\nO 3 2.1 1 56 4 -119\nO 4 1.9 3 20 1 47\nO 4 2.1 1 56 8 140\nO 5 2.1 2 56 4 74\nO 5 1.9 6 20 2 -47\nO 6 2.1 2 56 11 140", + "mbid": "mb-log-kvrh-09009", + "atom_sequences": "Sr Sr Cu Cu Cu Cu O O O O O O", + "atom_sequences_plusplus": "Sr Sr Cu Cu Cu Cu O O O O O O 10.83 4.1 3.8 90 90 90", + "crystal_text_llm": "10.8 4.1 3.8\n90 90 90\nSr\n0.25 0.25 0.39\nSr\n0.75 0.75 0.61\nCu\n0.09 0.75 0.90\nCu\n0.41 0.75 0.90\nCu\n0.59 0.25 0.10\nCu\n0.91 0.25 0.10\nO\n0.08 0.25 0.93\nO\n0.25 0.75 0.73\nO\n0.42 0.25 0.93\nO\n0.58 0.75 0.07\nO\n0.75 0.25 0.27\nO\n0.92 0.75 0.07", + "slices": "Sr Sr Cu Cu Cu Cu O O O O O O 0 6 o o - 0 6 o o o 0 7 o - o 0 7 o o o 0 8 o o - 0 8 o o o 1 9 o o o 1 9 o o + 1 10 o o o 1 10 o + o 1 11 o o o 1 11 o o + 2 6 o o o 2 6 o + o 2 11 - o + 2 7 o o o 3 7 o o o 3 8 o o o 3 8 o + o 3 9 o o + 4 9 o - o 4 9 o o o 4 8 o o - 4 10 o o o 5 10 o o o 5 11 o - o 5 11 o o o 5 6 + o - " + }, + { + "local_env": "R-3c\nIn (4c) [S][In]([S])[S].[S].[S].[S]\nS (6e) [In]S([In])([In])[In]", + "composition": "In4S6", + "cif_symmetrized": "data_In2S3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 6.66\n_cell_length_b 6.66\n_cell_length_c 17.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural In2S3\n_chemical_formula_sum 'In12 S18'\n_cell_volume 688.82\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 12 0.0 0.0 0.15 1.0\n S S1 18 0.0 0.3 0.25 1.0\n", + "cif_p1": "data_In2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 55.92\n_cell_angle_beta 55.92\n_cell_angle_gamma 55.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2S3\n_chemical_formula_sum 'In4 S6'\n_cell_volume 229.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In6 1 0.85 0.85 0.85 1.0\n In In7 1 0.65 0.65 0.65 1.0\n In In8 1 0.15 0.15 0.15 1.0\n In In9 1 0.35 0.35 0.35 1.0\n S S0 1 0.05 0.75 0.45 1.0\n S S1 1 0.75 0.45 0.05 1.0\n S S2 1 0.45 0.05 0.75 1.0\n S S3 1 0.95 0.25 0.55 1.0\n S S4 1 0.55 0.95 0.25 1.0\n S S5 1 0.25 0.55 0.95 1.0\n", + "zmatrix": "In\nIn 1 3.7\nIn 2 9.0 1 180\nIn 3 3.7 2 0 1 -90\nS 4 2.6 2 65 3 -84\nS 4 2.6 5 103 2 -53\nS 4 2.6 6 103 5 -107\nS 2 2.6 7 53 6 -69\nS 2 2.6 5 53 6 69\nS 2 2.6 5 53 7 -69", + "mbid": "mb-log-kvrh-09010", + "atom_sequences": "In In In In S S S S S S", + "atom_sequences_plusplus": "In In In In S S S S S S 7.1 7.1 7.1 55 55 55", + "crystal_text_llm": "7.1 7.1 7.1\n55 55 55\nIn\n0.85 0.85 0.85\nIn\n0.65 0.65 0.65\nIn\n0.15 0.15 0.15\nIn\n0.35 0.35 0.35\nS\n0.05 0.75 0.45\nS\n0.75 0.45 0.05\nS\n0.45 0.05 0.75\nS\n0.95 0.25 0.55\nS\n0.55 0.95 0.25\nS\n0.25 0.55 0.95", + "slices": "In In In In S S S S S S 0 5 o o + 0 6 o + o 0 8 o o + 0 4 + o o 0 9 + o o 0 7 o + o 1 9 o o o 1 6 o + o 1 7 o o o 1 5 o o + 1 8 o o o 1 4 + o o 2 4 o - o 2 5 - o o 2 7 - o o 2 6 o o - 2 8 o - o 2 9 o o - 3 7 - o o 3 6 o o o 3 9 o o - 3 4 o o o 3 8 o - o 3 5 o o o " + }, + { + "local_env": "R32\nO (3d) [Si]O[Si]\nSi (3e) [O][Si]([O])([O])[O]\nO (3e) [Si]O[Si]", + "composition": "O6Si3", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M R32\n_cell_length_a 8.01\n_cell_length_b 8.01\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si9 O18'\n_cell_volume 439.86\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 9 0.0 0.22 0.5 1.0\n O O1 9 0.0 0.33 0.0 1.0\n O O2 9 0.0 0.81 0.5 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 97.58\n_cell_angle_beta 97.58\n_cell_angle_gamma 97.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 146.62\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.72 0.28 0.5 1.0\n Si Si7 1 0.5 0.72 0.28 1.0\n Si Si8 1 0.28 0.5 0.72 1.0\n O O0 1 0.31 0.69 0.5 1.0\n O O1 1 0.5 0.31 0.69 1.0\n O O3 1 0.69 0.5 0.31 1.0\n O O4 1 1.0 0.33 0.67 1.0\n O O5 1 0.67 1.0 0.33 1.0\n O O6 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 60\nO 2 1.6 3 24 1 -180\nO 1 1.6 3 24 4 -180\nO 2 1.6 1 24 4 180\nO 1 1.6 5 110 6 120\nO 2 1.6 6 110 4 120\nO 2 1.6 8 109 4 120", + "mbid": "mb-log-kvrh-09029", + "atom_sequences": "Si Si Si O O O O O O", + "atom_sequences_plusplus": "Si Si Si O O O O O O 5.32 5.32 5.32 97 97 97", + "crystal_text_llm": "5.3 5.3 5.3\n97 97 97\nSi\n0.72 0.28 0.50\nSi\n0.50 0.72 0.28\nSi\n0.28 0.50 0.72\nO\n0.31 0.69 0.50\nO\n0.50 0.31 0.69\nO\n0.69 0.50 0.31\nO\n1.00 0.33 0.67\nO\n0.67 1.00 0.33\nO\n0.33 0.67 0.00", + "slices": "Si Si Si O O O O O O 0 7 o - o 0 5 o o o 0 4 o o o 0 6 o o o 1 8 o o o 1 3 o o o 1 5 o o o 1 7 o o o 2 6 - o o 2 3 o o o 2 4 o o o 2 8 o o + " + }, + { + "local_env": "P6_3/mmc\nNi (2c) [Ni]1234[Ni]567[Ni]82[Ni]29[Ni]%10%111[Ni]1%1246[Ni]467[Ni]89[Ni]7%126[Ni]2%101[Ni]1%11[Ni]35[Ni]471", + "composition": "Ni2", + "cif_symmetrized": "data_Ni\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni2\n_cell_volume 21.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni2\n_cell_volume 21.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.25 1.0\n Ni Ni1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.5", + "mbid": "mb-log-kvrh-09037", + "atom_sequences": "Ni Ni", + "atom_sequences_plusplus": "Ni Ni 2.47 2.47 4.07 90 90 120", + "crystal_text_llm": "2.5 2.5 4.1\n90 90 120\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75", + "slices": "Ni Ni 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "C2/m\nO (1c) [As]O[As]\nNi (2g) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[As].[Ni]\nAs (2i) [O][As]([O])[O].[O]\nO (4j) [Ni]O[As].[Ni]", + "composition": "As2Ni2O7", + "cif_symmetrized": "data_Ni2As2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.44\n_cell_length_b 8.69\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ni2As2O7\n_chemical_formula_sum 'Ni4 As4 O14'\n_cell_volume 264.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.31 0.0 1.0\n As As1 4 0.24 0.0 0.4 1.0\n O O2 8 0.24 0.17 0.21 1.0\n O O3 4 0.09 0.5 0.27 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ni2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 106.85\n_cell_angle_beta 96.84\n_cell_angle_gamma 96.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2As2O7\n_chemical_formula_sum 'Ni2 As2 O7'\n_cell_volume 132.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni7 1 0.5 0.69 0.31 1.0\n Ni Ni8 1 0.5 0.31 0.69 1.0\n As As9 1 0.1 0.76 0.76 1.0\n As As10 1 0.9 0.24 0.24 1.0\n O O0 1 0.29 0.93 0.59 1.0\n O O1 1 0.71 0.41 0.07 1.0\n O O2 1 0.71 0.07 0.41 1.0\n O O3 1 0.29 0.59 0.93 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.23 0.41 0.41 1.0\n O O6 1 0.77 0.59 0.59 1.0\n", + "zmatrix": "Ni\nNi 1 3.3\nAs 2 3.2 1 60\nAs 1 3.2 2 60 3 -180\nO 3 1.7 1 38 2 149\nO 4 1.7 1 38 2 149\nO 4 1.7 2 38 6 -130\nO 3 1.7 2 38 5 -130\nO 7 3.8 6 67 2 76\nO 2 2.1 1 39 3 62\nO 2 2.1 1 39 4 62", + "mbid": "mb-log-kvrh-09042", + "atom_sequences": "Ni Ni As As O O O O O O O", + "atom_sequences_plusplus": "Ni Ni As As O O O O O O O 4.83 5.41 5.41 106 96 96", + "crystal_text_llm": "4.8 5.4 5.4\n106 96 96\nNi\n0.50 0.69 0.31\nNi\n0.50 0.31 0.69\nAs\n0.10 0.76 0.76\nAs\n0.90 0.24 0.24\nO\n0.29 0.93 0.59\nO\n0.71 0.41 0.07\nO\n0.71 0.07 0.41\nO\n0.29 0.59 0.93\nO\n0.00 0.00 0.00\nO\n0.23 0.41 0.41\nO\n0.77 0.59 0.59", + "slices": "Ni Ni As As O O O O O O O 0 7 o o - 0 9 o o o 0 4 o o o 0 5 o o o 0 10 o o o 0 6 o + o 1 4 o - o 1 9 o o o 1 7 o o o 1 6 o o o 1 10 o o o 1 5 o o + 2 10 - o o 2 8 o + + 2 7 o o o 2 4 o o o 3 6 o o o 3 5 o o o 3 8 + o o 3 9 + o o " + }, + { + "local_env": "P-3m1\nIr (1a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Ir][Te][Ir].[Te].[Te].[Te].[Ir]", + "composition": "IrTe2", + "cif_symmetrized": "data_Te2Ir\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te2 Ir1'\n_cell_volume 76.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.33 0.67 0.75 1.0\n Ir Ir1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te2 Ir1'\n_cell_volume 76.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.25 1.0\n Te Te1 1 0.33 0.67 0.75 1.0\n Ir Ir2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 3.6\nIr 1 2.7 2 97", + "mbid": "mb-log-kvrh-09055", + "atom_sequences": "Te Te Ir", + "atom_sequences_plusplus": "Te Te Ir 3.99 3.99 5.54 90 90 120", + "crystal_text_llm": "4.0 4.0 5.5\n90 90 120\nTe\n0.67 0.33 0.25\nTe\n0.33 0.67 0.75\nIr\n0.00 0.00 0.00", + "slices": "Te Te Ir 0 2 o o o 0 2 + o o 0 2 + + o 1 2 o + + 1 2 o o + 1 2 + + + " + }, + { + "local_env": "P2_1/m\nTl (2e) [O].[O].[O].[O].[Cu].[Tl]\nCu (2e) [O][Cu]([O])([O])[O]\nO (4f) [Cu]O[Cu]", + "composition": "Cu2O4Tl2", + "cif_symmetrized": "data_TlCuO2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.68\n_cell_length_b 5.49\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural TlCuO2\n_chemical_formula_sum 'Tl2 Cu2 O4'\n_cell_volume 160.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.3 0.25 0.14 1.0\n Cu Cu1 2 0.01 0.75 0.51 1.0\n O O2 4 0.0 0.5 0.71 1.0\n", + "cif_p1": "data_TlCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.68\n_cell_length_c 5.86\n_cell_angle_alpha 118.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuO2\n_chemical_formula_sum 'Tl2 Cu2 O4'\n_cell_volume 160.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.25 0.7 0.86 1.0\n Tl Tl1 1 0.75 0.3 0.14 1.0\n Cu Cu2 1 0.75 0.99 0.49 1.0\n Cu Cu3 1 0.25 0.01 0.51 1.0\n O O4 1 0.5 1.0 0.29 1.0\n O O5 1 0.5 0.0 0.71 1.0\n O O6 1 0.0 0.0 0.71 1.0\n O O7 1 1.0 1.0 0.29 1.0\n", + "zmatrix": "Tl\nTl 1 4.6\nCu 2 3.4 1 62\nCu 1 3.4 2 62 3 180\nO 3 1.9 2 89 1 -90\nO 4 1.9 1 89 2 90\nO 4 1.9 6 95 1 -89\nO 3 1.9 5 95 2 89", + "mbid": "mb-log-kvrh-09063", + "atom_sequences": "Tl Tl Cu Cu O O O O", + "atom_sequences_plusplus": "Tl Tl Cu Cu O O O O 5.49 5.68 5.86 118 90 90", + "crystal_text_llm": "5.5 5.7 5.9\n118 90 90\nTl\n0.25 0.70 0.86\nTl\n0.75 0.30 0.14\nCu\n0.75 0.99 0.49\nCu\n0.25 0.01 0.51\nO\n0.50 1.00 0.29\nO\n0.50 0.00 0.71\nO\n0.00 0.00 0.71\nO\n1.00 1.00 0.29", + "slices": "Tl Tl Cu Cu O O O O 0 6 o + o 0 7 - o + 0 5 o + o 0 4 o o + 1 5 o o - 1 4 o - o 1 6 + o - 1 7 o - o 2 4 o o o 2 5 o + o 2 7 o o o 2 6 + + o 3 7 - - o 3 6 o o o 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P2/m\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (1c) [Fe][Mn](O[Mn]([Fe])[Fe])[Fe]\nMn (1e) [O][Mn]([O])([O])([O])([O])[O]\nO (1h) O1[Fe]2[Mn]3[Mn]2[Mn]2[Fe]1[Mn]32\nO (2m) [Mn]1[Mn]2[Mn]1[Mn]2.[Fe]O[Fe]\nMn (2m) [O][Mn]([O])([O])([O])([O])[O]\nO (2n) [Fe]O[Mn]1[Mn]2[Mn@]31[Mn]2[Mn]3\nFe (2n) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2Mn4O6", + "cif_symmetrized": "data_Mn2FeO3\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.52\n_cell_length_b 3.19\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural Mn2FeO3\n_chemical_formula_sum 'Mn4 Fe2 O6'\n_cell_volume 135.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.33 0.0 0.66 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Fe Fe3 2 0.17 0.5 0.33 1.0\n O O4 2 0.16 0.5 0.83 1.0\n O O5 2 0.33 0.0 0.17 1.0\n O O6 1 0.0 0.0 0.5 1.0\n O O7 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 5.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2FeO3\n_chemical_formula_sum 'Mn4 Fe2 O6'\n_cell_volume 135.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.33 0.66 1.0\n Mn Mn1 1 0.0 0.67 0.34 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.5 0.83 0.67 1.0\n Fe Fe5 1 0.5 0.17 0.33 1.0\n O O6 1 0.0 0.67 0.83 1.0\n O O7 1 0.5 0.16 0.83 1.0\n O O8 1 0.5 0.84 0.17 1.0\n O O9 1 0.5 0.5 0.5 1.0\n O O10 1 0.0 0.0 0.5 1.0\n O O11 1 0.0 0.33 0.17 1.0\n", + "zmatrix": "Mn\nMn 1 3.2\nMn 2 3.2 1 119\nMn 3 3.2 2 90 1 54\nFe 2 3.1 1 61 3 -110\nFe 1 3.1 3 30 4 59\nO 5 2.2 1 45 2 123\nO 1 2.2 7 91 6 90\nO 2 2.2 3 45 5 55\nO 6 2.2 5 0 1 106\nO 1 2.2 6 46 8 -90\nO 6 2.2 2 45 4 -1", + "mbid": "mb-log-kvrh-09088", + "atom_sequences": "Mn Mn Mn Mn Fe Fe O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Fe Fe O O O O O O 3.19 5.52 7.71 90 90 90", + "crystal_text_llm": "3.2 5.5 7.7\n90 90 90\nMn\n0.00 0.33 0.66\nMn\n0.00 0.67 0.34\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nFe\n0.50 0.83 0.67\nFe\n0.50 0.17 0.33\nO\n0.00 0.67 0.83\nO\n0.50 0.16 0.83\nO\n0.50 0.84 0.17\nO\n0.50 0.50 0.50\nO\n0.00 0.00 0.50\nO\n0.00 0.33 0.17", + "slices": "Mn Mn Mn Mn Fe Fe O O O O O O 0 7 - o o 0 7 o o o 0 9 - o o 0 9 o o o 0 10 o o o 0 6 o o o 1 9 - o o 1 9 o o o 1 8 - o o 1 8 o o o 1 11 o o o 1 10 o + o 2 11 o o o 2 11 + o o 2 6 o o - 2 6 + o - 2 7 o o - 2 8 o o o 3 8 - - o 3 8 o - o 3 7 - o - 3 7 o o - 3 6 o - - 3 11 o o o 4 6 o o o 4 6 + o o 4 10 o + o 4 10 + + o 4 9 o o o 4 7 o + o 5 10 o o o 5 10 + o o 5 11 o o o 5 11 + o o 5 8 o - o 5 9 o o o " + }, + { + "local_env": "P2_13\nSi (4a) [Si]12[Rh]3456[Rh@@]71[Si]1[Rh]89%10%11[Si]4[Rh]4%1269[Rh]6923[Si]2584[Rh]349([Si]7[Rh]1%1023[Si]%114)[Si]%126\nRh (4a) [Si]1[Rh@]23[Si]4[Rh@]56[Si]7[Rh@]81[Rh@@]19[Si@@]%108[Rh@]82[Si@]23[Rh]347%10[Si@]18[Rh@]52[Si@@]693", + "composition": "Rh4Si4", + "cif_symmetrized": "data_SiRh\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 105.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.16 0.34 0.66 1.0\n Rh Rh1 4 0.15 0.15 0.15 1.0\n", + "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 105.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.34 0.66 1.0\n Si Si1 1 0.34 0.66 0.16 1.0\n Si Si2 1 0.66 0.16 0.34 1.0\n Si Si3 1 0.84 0.84 0.84 1.0\n Rh Rh4 1 0.85 0.65 0.35 1.0\n Rh Rh5 1 0.65 0.35 0.85 1.0\n Rh Rh6 1 0.35 0.85 0.65 1.0\n Rh Rh7 1 0.15 0.15 0.15 1.0\n", + "zmatrix": "Si\nSi 1 2.9\nSi 2 2.9 1 60\nSi 1 4.1 2 69 3 77\nRh 3 2.5 4 35 2 59\nRh 4 2.5 1 35 3 -59\nRh 2 2.5 4 35 1 59\nRh 1 2.6 2 55 3 -66", + "mbid": "mb-log-kvrh-09090", + "atom_sequences": "Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Rh Rh Rh Rh 4.73 4.73 4.73 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nSi\n0.16 0.34 0.66\nSi\n0.34 0.66 0.16\nSi\n0.66 0.16 0.34\nSi\n0.84 0.84 0.84\nRh\n0.85 0.65 0.35\nRh\n0.65 0.35 0.85\nRh\n0.35 0.85 0.65\nRh\n0.15 0.15 0.15", + "slices": "Si Si Si Si Rh Rh Rh Rh 0 7 o o o 0 7 o o + 0 2 - o o 0 2 o o o 0 3 - - o 0 3 - o o 0 4 - o o 0 5 - o o 0 5 o o o 0 6 o - o 0 6 o o o 0 1 o o o 0 1 o o + 1 7 o o o 1 7 o + o 1 4 - o o 1 4 o o o 1 3 - o - 1 3 o o - 1 5 o o - 1 2 o o o 1 2 o + o 1 6 o o - 1 6 o o o 2 7 o o o 2 7 + o o 2 6 o - o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 o - o 2 4 o o o 3 5 o o o 3 5 o + o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 o o + 3 7 + + + 4 5 o o - 4 5 o o o 4 6 o o o 4 6 + o o 4 7 + o o 4 7 + + o 5 6 o - o 5 6 o o o 5 7 o o + 5 7 + o + 6 7 o + o 6 7 o + + " + }, + { + "local_env": "C2/m\nO (1a) [V]O[V]\nZn (2h) [O][Zn]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])[O]\nO (2i) [V]O[Zn].[Zn]\nO (4j) [V]O[Zn]", + "composition": "O7V2Zn2", + "cif_symmetrized": "data_V2Zn2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.0\n_cell_length_b 8.52\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2Zn2O7\n_chemical_formula_sum 'V4 Zn4 O14'\n_cell_volume 288.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.22 0.0 0.9 1.0\n Zn Zn1 4 0.0 0.32 0.5 1.0\n O O2 8 0.21 0.17 0.71 1.0\n O O3 4 0.08 0.5 0.78 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2Zn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 101.14\n_cell_angle_beta 101.47\n_cell_angle_gamma 101.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Zn2O7\n_chemical_formula_sum 'V2 Zn2 O7'\n_cell_volume 144.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V7 1 0.9 0.22 0.22 1.0\n V V8 1 0.1 0.78 0.78 1.0\n Zn Zn9 1 0.5 0.32 0.68 1.0\n Zn Zn10 1 0.5 0.68 0.32 1.0\n O O0 1 0.22 0.42 0.42 1.0\n O O1 1 0.78 0.58 0.58 1.0\n O O2 1 0.29 0.95 0.62 1.0\n O O3 1 0.71 0.38 0.05 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.71 0.05 0.38 1.0\n O O6 1 0.29 0.62 0.95 1.0\n", + "zmatrix": "V\nV 1 6.5\nZn 2 3.6 1 26\nZn 3 3.1 2 64 1 0\nO 3 2.1 4 40 2 58\nO 4 2.1 3 40 5 -180\nO 2 1.7 4 41 5 -167\nO 1 1.7 4 41 6 -167\nO 5 2.8 8 71 3 -111\nO 1 1.7 3 41 8 -127\nO 2 1.7 3 41 7 -127", + "mbid": "mb-log-kvrh-09099", + "atom_sequences": "V V Zn Zn O O O O O O O", + "atom_sequences_plusplus": "V V Zn Zn O O O O O O O 5.1 5.51 5.51 101 101 101", + "crystal_text_llm": "5.1 5.5 5.5\n101 101 101\nV\n0.90 0.22 0.22\nV\n0.10 0.78 0.78\nZn\n0.50 0.32 0.68\nZn\n0.50 0.68 0.32\nO\n0.22 0.42 0.42\nO\n0.78 0.58 0.58\nO\n0.29 0.95 0.62\nO\n0.71 0.38 0.05\nO\n0.00 0.00 0.00\nO\n0.71 0.05 0.38\nO\n0.29 0.62 0.95", + "slices": "V V Zn Zn O O O O O O O 0 9 o o o 0 7 o o o 0 8 + o o 0 4 + o o 1 5 - o o 1 8 o + + 1 10 o o o 1 6 o o o 2 6 o - o 2 4 o o o 2 5 o o o 2 7 o o + 3 10 o o - 3 4 o o o 3 5 o o o 3 9 o + o " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Mn]1234[Mn]56789[Ni]%10%111[Ge@]12[Ni@]23[Ge@]37[Ni@]74[Ge@]8%10[Ni]486[Mn]6%10%12%139[Ni]53([Ge@]2%12[Ni@]1%10[Ge@@]%1146)[Ge@]78%13\nGe (2c) [Ni]12[Mn@]34[Mn@]56[Ni]783[Mn@]32[Ni]29%10[Mn@]%111[Ni]145[Mn@]2%11[Ni@@]6([Mn@@]739)[Ge@@]8%101\nNi (2d) [Mn]1[Ge@@]23[Mn]4[Ge@]56[Mn]781[Ni]1935[Ge@@]37[Mn@@]46[Ge@]49[Mn@@]52[Ge@@]81[Mn@@]345", + "composition": "Ge2Mn2Ni2", + "cif_symmetrized": "data_MnNiGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MnNiGe\n_chemical_formula_sum 'Mn2 Ni2 Ge2'\n_cell_volume 76.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Ni Ni1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_MnNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiGe\n_chemical_formula_sum 'Mn2 Ni2 Ge2'\n_cell_volume 76.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.75 1.0\n Ni Ni3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 2.6\nNi 1 2.7 2 119\nNi 1 2.7 2 61 3 -60\nGe 3 2.4 4 48 1 90\nGe 4 2.4 3 48 1 90", + "mbid": "mb-log-kvrh-09103", + "atom_sequences": "Mn Mn Ni Ni Ge Ge", + "atom_sequences_plusplus": "Mn Mn Ni Ni Ge Ge 4.09 4.09 5.29 90 90 120", + "crystal_text_llm": "4.1 4.1 5.3\n90 90 119\nMn\n0.00 0.00 0.50\nMn\n0.00 0.00 0.00\nNi\n0.33 0.67 0.75\nNi\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", + "slices": "Mn Mn Ni Ni Ge Ge 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "Pmma\nAg (2a) [O][Ag]([O])([O])[O].[O].[O]\nO (2b) O1[Ag]2[Cd][Ag]1[Cd]2.[Cd].[Cd]\nO (2e) [Cd]1[Ag][Cd][Ag]1.[Ag]O[Ag]\nCd (2f) [O][Cd]([O])([O])([O])([O])[O]", + "composition": "Ag2Cd2O4", + "cif_symmetrized": "data_CdAgO2\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 6.9\n_cell_length_b 4.54\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural CdAgO2\n_chemical_formula_sum 'Cd2 Ag2 O4'\n_cell_volume 108.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.25 0.5 0.51 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.0 1.0\n O O3 2 0.25 0.0 0.37 1.0\n", + "cif_p1": "data_CdAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 4.54\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAgO2\n_chemical_formula_sum 'Cd2 Ag2 O4'\n_cell_volume 108.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.5 0.75 1.0\n Cd Cd1 1 0.49 0.5 0.25 1.0\n Ag Ag2 1 0.0 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n O O4 1 0.63 0.0 0.25 1.0\n O O5 1 0.37 0.0 0.75 1.0\n O O6 1 0.0 0.5 0.0 1.0\n O O7 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Cd\nCd 1 3.5\nAg 2 3.3 1 59\nAg 2 3.3 3 63 1 179\nO 2 2.3 3 56 4 -66\nO 3 2.1 1 43 5 99\nO 4 2.3 2 47 5 -169\nO 3 2.3 2 47 1 56", + "mbid": "mb-log-kvrh-09107", + "atom_sequences": "Cd Cd Ag Ag O O O O", + "atom_sequences_plusplus": "Cd Cd Ag Ag O O O O 3.48 4.54 6.9 90 90 90", + "crystal_text_llm": "3.5 4.5 6.9\n90 90 90\nCd\n0.51 0.50 0.75\nCd\n0.49 0.50 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nO\n0.63 0.00 0.25\nO\n0.37 0.00 0.75\nO\n0.00 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Cd Cd Ag Ag O O O O 0 5 o o o 0 5 o + o 0 7 o o o 0 7 + o o 0 6 o o + 0 6 + o + 1 6 o o o 1 6 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 2 4 - o o 2 7 o - o 2 7 o o o 2 5 o o o 3 4 - o o 3 6 o - o 3 6 o o o 3 5 o o - " + }, + { + "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2g) [Ti]O[V].[Ti]\nO (2j) [V]O[V].[Ti]", + "composition": "O4TiV", + "cif_symmetrized": "data_TiVO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.46\n_cell_length_b 6.5\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural TiVO4\n_chemical_formula_sum 'Ti2 V2 O8'\n_cell_volume 126.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.5 1.0\n V V1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.2 0.5 1.0\n O O3 4 0.2 0.5 0.0 1.0\n", + "cif_p1": "data_TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.32\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVO4\n_chemical_formula_sum 'Ti1 V1 O4'\n_cell_volume 63.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.3 0.3 1.0\n O O3 1 0.5 0.8 0.2 1.0\n O O4 1 0.5 0.2 0.8 1.0\n O O5 1 0.0 0.7 0.7 1.0\n", + "zmatrix": "Ti\nV 1 3.6\nO 2 1.9 1 25\nO 1 2.0 3 90 2 90\nO 1 2.0 3 90 4 -180\nO 1 2.0 3 81 4 90", + "mbid": "mb-log-kvrh-09121", + "atom_sequences": "Ti V O O O O", + "atom_sequences_plusplus": "Ti V O O O O 3.0 4.58 4.58 90 90 90", + "crystal_text_llm": "3.0 4.6 4.6\n90 90 90\nTi\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.30 0.30\nO\n0.50 0.80 0.20\nO\n0.50 0.20 0.80\nO\n0.00 0.70 0.70", + "slices": "Ti V O O O O 0 2 o o o 0 2 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 4 - o - 1 4 o o - 1 5 o - - 1 2 o o o " + }, + { + "local_env": "I4_1/amd\nCe (2a) [O][Ce]([O])([O])([O])([O])[O].[O].[O]\nSi (2b) [O][Si]([O])([O])[O]\nO (8h) [O][Si]", + "composition": "Ce2O8Si2", + "cif_symmetrized": "data_CeSiO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural CeSiO4\n_chemical_formula_sum 'Ce4 Si4 O16'\n_cell_volume 312.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.18 0.33 1.0\n", + "cif_p1": "data_CeSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 106.48\n_cell_angle_beta 106.48\n_cell_angle_gamma 115.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSiO4\n_chemical_formula_sum 'Ce2 Si2 O8'\n_cell_volume 156.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.12 0.88 0.25 1.0\n Ce Ce11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.79 0.37 0.07 1.0\n O O1 1 0.72 0.79 0.93 1.0\n O O2 1 0.37 0.79 0.57 1.0\n O O3 1 0.79 0.72 0.43 1.0\n O O4 1 0.28 0.21 0.07 1.0\n O O5 1 0.21 0.63 0.93 1.0\n O O6 1 0.21 0.28 0.57 1.0\n O O7 1 0.63 0.21 0.43 1.0\n", + "zmatrix": "Ce\nCe 1 8.0\nSi 2 3.9 1 28\nSi 1 3.9 3 50 2 0\nO 3 1.6 2 105 4 165\nO 4 1.6 3 75 2 60\nO 4 1.6 1 16 6 0\nO 3 1.6 5 100 6 34\nO 3 1.6 8 115 5 -123\nO 4 1.6 7 115 6 123\nO 4 1.6 10 100 6 123\nO 3 1.6 2 16 9 0", + "mbid": "mb-log-kvrh-09134", + "atom_sequences": "Ce Ce Si Si O O O O O O O O", + "atom_sequences_plusplus": "Ce Ce Si Si O O O O O O O O 5.89 5.89 5.89 106 106 115", + "crystal_text_llm": "5.9 5.9 5.9\n106 106 115\nCe\n0.12 0.88 0.25\nCe\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.79 0.37 0.07\nO\n0.72 0.79 0.93\nO\n0.37 0.79 0.57\nO\n0.79 0.72 0.43\nO\n0.28 0.21 0.07\nO\n0.21 0.63 0.93\nO\n0.21 0.28 0.57\nO\n0.63 0.21 0.43", + "slices": "Ce Ce Si Si O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 8 o o o 2 7 o o o 2 4 o o o 2 11 o o o 3 6 o o o 3 9 o o o 3 10 o o o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Rb]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (3c) F[Pb].[Pb]", + "composition": "F3PbRb", + "cif_symmetrized": "data_RbPbF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbPbF3\n_chemical_formula_sum 'Rb1 Pb1 F3'\n_cell_volume 114.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbPbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPbF3\n_chemical_formula_sum 'Rb1 Pb1 F3'\n_cell_volume 114.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb3 1 0.0 0.0 0.0 1.0\n Pb Pb4 1 0.5 0.5 0.5 1.0\n F F0 1 0.0 0.5 0.5 1.0\n F F1 1 0.5 0.0 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Rb\nPb 1 4.2\nF 2 2.4 1 55\nF 2 2.4 1 55 3 120\nF 2 2.4 3 90 4 90", + "mbid": "mb-log-kvrh-09136", + "atom_sequences": "Rb Pb F F F", + "atom_sequences_plusplus": "Rb Pb F F F 4.86 4.86 4.86 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "Rb Pb F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/mmm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O].[O].[O]\nO (1c) [La]1O[Nb]234O[La]O[Nb]5(O1)(O4)O[La](O2)(O3)O5.[La]\nO (2h) O=[Nb]\nNb (2h) [O][Nb]([O])([O])([O])([O])[O]\nO (4i) O1[La]2O[Nb]31O[La]1O[Nb](O2)(O3)O1", + "composition": "CsLaNb2O7", + "cif_symmetrized": "data_CsLaNb2O7\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CsLaNb2O7\n_chemical_formula_sum 'Cs1 La1 Nb2 O7'\n_cell_volume 179.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.5 1.0\n La La1 1 0.0 0.0 0.0 1.0\n Nb Nb2 2 0.5 0.5 0.2 1.0\n O O3 4 0.0 0.5 0.16 1.0\n O O4 2 0.5 0.5 0.36 1.0\n O O5 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_CsLaNb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNb2O7\n_chemical_formula_sum 'Cs1 La1 Nb2 O7'\n_cell_volume 179.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs9 1 0.0 0.0 0.5 1.0\n La La4 1 0.0 0.0 1.0 1.0\n Nb Nb7 1 0.5 0.5 0.2 1.0\n Nb Nb10 1 0.5 0.5 0.8 1.0\n O O0 1 0.5 0.5 0.64 1.0\n O O1 1 0.0 0.5 0.16 1.0\n O O2 1 0.5 0.0 0.16 1.0\n O O3 1 0.0 0.5 0.84 1.0\n O O5 1 0.5 0.0 0.84 1.0\n O O6 1 0.5 0.5 0.36 1.0\n O O8 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Cs\nLa 1 5.7\nNb 1 4.5 2 141\nNb 2 3.6 1 51 3 0\nO 4 1.8 1 39 2 180\nO 3 2.0 1 74 5 -134\nO 3 2.0 6 87 1 75\nO 4 2.0 2 48 5 68\nO 4 2.0 2 48 8 -137\nO 3 1.8 6 102 7 -102\nO 4 2.3 8 78 9 -78", + "mbid": "mb-log-kvrh-09137", + "atom_sequences": "Cs La Nb Nb O O O O O O O", + "atom_sequences_plusplus": "Cs La Nb Nb O O O O O O O 3.95 3.95 11.5 90 90 90", + "crystal_text_llm": "4.0 4.0 11.5\n90 90 90\nCs\n0.00 0.00 0.50\nLa\n0.00 0.00 1.00\nNb\n0.50 0.50 0.20\nNb\n0.50 0.50 0.80\nO\n0.50 0.50 0.64\nO\n0.00 0.50 0.16\nO\n0.50 0.00 0.16\nO\n0.00 0.50 0.84\nO\n0.50 0.00 0.84\nO\n0.50 0.50 0.36\nO\n0.50 0.50 1.00", + "slices": "Cs La Nb Nb O O O O O O O 0 9 - - o 0 9 - o o 0 9 o - o 0 9 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 1 10 - - o 1 10 - o o 1 10 o - o 1 10 o o o 1 8 - o o 1 8 o o o 1 6 - o + 1 6 o o + 1 7 o - o 1 7 o o o 1 5 o - + 1 5 o o + 2 5 o o o 2 5 + o o 2 6 o o o 2 6 o + o 2 10 o o - 2 9 o o o 3 7 o o o 3 7 + o o 3 8 o o o 3 8 o + o 3 4 o o o 3 10 o o o 5 10 o o - 5 10 - o - 6 10 o o - 6 10 o - - 7 10 o o o 7 10 - o o 8 10 o o o 8 10 o - o " + }, + { + "local_env": "C2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1b) [P]O[P]\nP (2c) [O]P(=O)([O])[O]\nO (2c) [P]O[V]\nO (2c) [P]O[V]\nO (2c) [P]O[V]", + "composition": "O7P2V", + "cif_symmetrized": "data_VP2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.57\n_cell_length_b 7.92\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural VP2O7\n_chemical_formula_sum 'V2 P4 O14'\n_cell_volume 232.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.12 0.0 1.0\n P P1 4 0.2 0.46 0.42 1.0\n O O2 4 0.14 0.94 0.29 1.0\n O O3 4 0.14 0.29 0.27 1.0\n O O4 4 0.23 0.09 0.8 1.0\n O O5 2 0.0 0.55 0.5 1.0\n", + "cif_p1": "data_VP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 4.56\n_cell_angle_alpha 82.81\n_cell_angle_beta 97.19\n_cell_angle_gamma 79.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VP2O7\n_chemical_formula_sum 'V1 P2 O7'\n_cell_volume 116.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.12 0.12 0.0 1.0\n P P1 1 0.67 0.26 0.42 1.0\n P P2 1 0.26 0.67 0.58 1.0\n O O3 1 0.81 0.08 0.71 1.0\n O O4 1 0.32 0.86 0.8 1.0\n O O5 1 0.15 0.44 0.73 1.0\n O O6 1 0.08 0.81 0.29 1.0\n O O7 1 0.55 0.55 0.5 1.0\n O O8 1 0.44 0.15 0.27 1.0\n O O9 1 0.86 0.32 0.2 1.0\n", + "zmatrix": "V\nP 1 3.5\nP 2 2.9 1 82\nO 2 1.5 3 106 1 -121\nO 3 1.6 2 124 4 58\nO 3 1.5 5 112 2 102\nO 3 1.5 6 112 5 -128\nO 2 1.6 3 25 5 -37\nO 2 1.5 1 10 4 15\nO 2 1.6 8 104 9 119", + "mbid": "mb-log-kvrh-09143", + "atom_sequences": "V P P O O O O O O O", + "atom_sequences_plusplus": "V P P O O O O O O O 5.15 5.15 4.56 82 97 79", + "crystal_text_llm": "5.1 5.1 4.6\n82 97 79\nV\n0.12 0.12 0.00\nP\n0.67 0.26 0.42\nP\n0.26 0.67 0.58\nO\n0.81 0.08 0.71\nO\n0.32 0.86 0.80\nO\n0.15 0.44 0.73\nO\n0.08 0.81 0.29\nO\n0.55 0.55 0.50\nO\n0.44 0.15 0.27\nO\n0.86 0.32 0.20", + "slices": "V P P O O O O O O O 0 3 - o - 0 6 o - o 0 9 - o o 0 4 o - - 0 5 o o - 0 8 o o o 1 8 o o o 1 7 o o o 1 3 o o o 1 9 o o o 2 5 o o o 2 6 o o o 2 7 o o o 2 4 o o o " + }, + { + "local_env": "P6_3/mcm\nFe (4d) [Fe]12345[Si@]67[Fe]892[Si]2%105[Fe]5%11%121[Si]1%134[Fe]436[Fe]367[Fe]7%14%155[Si]5%11([Fe]92%15[Si@@]86%14)[Fe@@]1([Si]%12437)[Fe@]%10%135\nSi (6g) [Si]123[Fe]456[Fe]7892[Fe]2%10%111[Fe]1%1234[Fe]34%135[Fe]5%1467[Fe]678%11[Si]82[Fe]%1013([Si]9%12456)[Fe]%13%1478\nFe (6g) [Si][Fe]1234[Si]5[Fe@]67[Si@@]84[Fe@]49[Si]1[Fe@]14[Fe]42([Si@@]31[Fe@]564)[Fe@@]789", + "composition": "Fe10Si6", + "cif_symmetrized": "data_Fe5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Fe5Si3\n_chemical_formula_sum 'Fe10 Si6'\n_cell_volume 181.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.24 0.25 1.0\n Fe Fe1 4 0.33 0.67 0.5 1.0\n Si Si2 6 0.0 0.4 0.75 1.0\n", + "cif_p1": "data_Fe5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5Si3\n_chemical_formula_sum 'Fe10 Si6'\n_cell_volume 181.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe6 1 0.0 0.76 0.75 1.0\n Fe Fe7 1 0.0 0.24 0.25 1.0\n Fe Fe8 1 0.76 0.76 0.25 1.0\n Fe Fe9 1 0.76 0.0 0.75 1.0\n Fe Fe10 1 0.24 0.24 0.75 1.0\n Fe Fe11 1 0.24 0.0 0.25 1.0\n Fe Fe12 1 0.33 0.67 0.5 1.0\n Fe Fe13 1 0.67 0.33 0.0 1.0\n Fe Fe14 1 0.67 0.33 0.5 1.0\n Fe Fe15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", + "zmatrix": "Fe\nFe 1 4.2\nFe 2 4.5 1 80\nFe 3 5.6 2 79 1 120\nFe 2 2.8 3 65 1 -80\nFe 2 2.8 5 61 4 14\nFe 2 2.9 5 60 3 -42\nFe 6 2.9 3 38 2 138\nFe 8 2.3 6 66 3 55\nFe 7 2.3 2 66 3 55\nSi 5 2.3 9 53 4 -16\nSi 2 2.3 6 53 8 -25\nSi 10 2.4 7 60 2 62\nSi 5 2.3 7 53 1 16\nSi 9 2.4 7 35 5 -87\nSi 8 2.4 9 60 6 -62", + "mbid": "mb-log-kvrh-09152", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si 6.69 6.69 4.68 90 90 120", + "crystal_text_llm": "6.7 6.7 4.7\n90 90 120\nFe\n0.00 0.76 0.75\nFe\n0.00 0.24 0.25\nFe\n0.76 0.76 0.25\nFe\n0.76 0.00 0.75\nFe\n0.24 0.24 0.75\nFe\n0.24 0.00 0.25\nFe\n0.33 0.67 0.50\nFe\n0.67 0.33 0.00\nFe\n0.67 0.33 0.50\nFe\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si 0 8 - o o 0 7 - o + 0 14 - o o 0 2 - o o 0 2 - o + 0 3 - + o 0 12 o o o 0 12 o o + 0 6 o o o 0 9 o o + 0 13 o o o 0 5 o + o 0 5 o + + 0 10 o + o 0 4 o + o 1 3 - o - 1 3 - o o 1 15 - o o 1 13 o o - 1 13 o o o 1 7 - o o 1 12 o o o 1 8 - o o 1 5 o o o 1 2 - - o 1 9 o o o 1 4 o o - 1 4 o o o 1 11 o o o 1 6 o o o 2 9 o o o 2 14 o o - 2 14 o o o 2 11 o o o 2 6 o o o 2 3 o + - 2 3 o + o 2 15 o + o 2 7 o o o 2 12 + o o 2 8 o o o 2 5 + + o 3 6 o - o 3 9 o - + 3 15 o o o 3 15 o o + 3 8 o o o 3 7 o o + 3 10 o o o 3 14 o - o 3 13 + o o 3 4 + o o 4 6 o o o 4 9 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 8 o o o 4 7 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 9 o - o 5 6 o - o 5 7 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 8 o o o 6 12 o o o 6 13 o o o 6 10 o + o 6 11 o o o 6 14 o o o 6 15 o + o 6 9 o o o 6 9 o o + 7 10 o o - 7 14 o o - 7 11 o o o 7 15 o o o 7 13 + o - 7 8 o o - 7 8 o o o 7 12 + o o 8 10 o o o 8 11 o o o 8 14 o o o 8 15 o o o 8 12 + o o 8 13 + o o 9 13 o o - 9 12 o o o 9 10 o + - 9 14 o o - 9 11 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Nd]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Nd]673[Nd]382[Pt@@]21[Pt@]14[Nd]49%105[Nd]5%1121[Pt]123[Pt]368[Pt]674[Pt]9513[Pt]%10%1126", + "composition": "NdPt3", + "cif_symmetrized": "data_NdPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdPt3\n_chemical_formula_sum 'Nd1 Pt3'\n_cell_volume 74.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdPt3\n_chemical_formula_sum 'Nd1 Pt3'\n_cell_volume 74.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Nd\nPt 1 3.0\nPt 2 3.0 1 60\nPt 2 3.0 1 60 3 -71", + "mbid": "mb-log-kvrh-09156", + "atom_sequences": "Nd Pt Pt Pt", + "atom_sequences_plusplus": "Nd Pt Pt Pt 4.21 4.21 4.21 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nNd\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Nd Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pnma\nCu (4b) [O][Cu]([O])([O])[O].[O].[O]\nO (4c) [Cu]O[Se].[Cu]\nSe (4c) [O][Se][O].[O]\nO (8d) [Cu]O[Se]", + "composition": "Cu4O12Se4", + "cif_symmetrized": "data_CuSeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.15\n_cell_length_b 7.31\n_cell_length_c 5.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CuSeO3\n_chemical_formula_sum 'Cu4 Se4 O12'\n_cell_volume 246.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.0 0.5 1.0\n Se Se1 4 0.05 0.25 0.01 1.0\n O O2 8 0.21 0.07 0.92 1.0\n O O3 4 0.07 0.25 0.33 1.0\n", + "cif_p1": "data_CuSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 6.15\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSeO3\n_chemical_formula_sum 'Cu4 Se4 O12'\n_cell_volume 246.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu12 1 0.5 0.0 0.0 1.0\n Cu Cu13 1 0.0 0.5 0.0 1.0\n Cu Cu14 1 0.0 0.5 0.5 1.0\n Cu Cu15 1 0.5 0.0 0.5 1.0\n Se Se16 1 0.01 0.05 0.25 1.0\n Se Se17 1 0.51 0.45 0.75 1.0\n Se Se18 1 0.49 0.55 0.25 1.0\n Se Se19 1 0.99 0.95 0.75 1.0\n O O0 1 0.92 0.21 0.43 1.0\n O O1 1 0.42 0.29 0.57 1.0\n O O2 1 0.58 0.71 0.07 1.0\n O O3 1 0.08 0.79 0.93 1.0\n O O4 1 0.08 0.79 0.57 1.0\n O O5 1 0.58 0.71 0.43 1.0\n O O6 1 0.42 0.29 0.93 1.0\n O O7 1 0.92 0.21 0.07 1.0\n O O8 1 0.33 0.07 0.25 1.0\n O O9 1 0.83 0.43 0.75 1.0\n O O10 1 0.17 0.57 0.25 1.0\n O O11 1 0.67 0.93 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.1\nCu 2 3.7 1 90\nCu 1 3.7 3 48 2 180\nSe 1 3.3 4 56 2 -42\nSe 4 3.3 3 52 5 179\nSe 3 3.3 2 56 6 12\nSe 6 4.1 7 84 3 -131\nO 4 2.6 7 60 6 -84\nO 6 1.7 4 26 3 -18\nO 7 1.7 2 82 1 101\nO 6 3.4 3 66 10 -167\nO 3 1.9 12 45 6 -102\nO 7 1.7 11 100 6 10\nO 6 1.7 10 100 12 85\nO 1 2.6 9 40 7 89\nO 5 1.8 4 36 1 -19\nO 6 1.8 9 49 15 86\nO 7 1.8 3 36 2 19\nO 8 1.8 14 49 6 -63", + "mbid": "mb-log-kvrh-09168", + "atom_sequences": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O 5.48 6.15 7.31 90 90 90", + "crystal_text_llm": "5.5 6.2 7.3\n90 90 90\nCu\n0.50 0.00 0.00\nCu\n0.00 0.50 0.00\nCu\n0.00 0.50 0.50\nCu\n0.50 0.00 0.50\nSe\n0.01 0.05 0.25\nSe\n0.51 0.45 0.75\nSe\n0.49 0.55 0.25\nSe\n0.99 0.95 0.75\nO\n0.92 0.21 0.43\nO\n0.42 0.29 0.57\nO\n0.58 0.71 0.07\nO\n0.08 0.79 0.93\nO\n0.08 0.79 0.57\nO\n0.58 0.71 0.43\nO\n0.42 0.29 0.93\nO\n0.92 0.21 0.07\nO\n0.33 0.07 0.25\nO\n0.83 0.43 0.75\nO\n0.17 0.57 0.25\nO\n0.67 0.93 0.75", + "slices": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O 0 14 o o - 0 16 o o o 0 19 o - - 0 10 o - o 1 17 - o - 1 15 - o o 1 11 o o - 1 18 o o o 2 8 - o o 2 17 - o o 2 18 o o o 2 12 o o o 3 16 o o o 3 9 o o o 3 13 o - o 3 19 o - o 4 15 - o o 4 8 - o o 4 16 o o o 5 9 o o o 5 14 o o o 5 17 o o o 6 18 o o o 6 10 o o o 6 13 o o o 7 19 o o o 7 12 + o o 7 11 + o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [La@@]123[La@]45[La@@]63[La]378[La@]92[La@]21[La@@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nC (1b) [La]C1([La])[La][La][La][La]1\nLa (3c) [C][La][C]", + "composition": "CAlLa3", + "cif_symmetrized": "data_La3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3AlC\n_chemical_formula_sum 'La3 Al1 C1'\n_cell_volume 141.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_La3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3AlC\n_chemical_formula_sum 'La3 Al1 C1'\n_cell_volume 141.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.0 1.0\n La La1 1 0.5 0.0 0.5 1.0\n La La2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "La\nLa 1 3.7\nLa 1 3.7 2 60\nAl 1 3.7 2 60 3 -71\nC 1 2.6 2 45 3 55", + "mbid": "mb-log-kvrh-09171", + "atom_sequences": "La La La Al C", + "atom_sequences_plusplus": "La La La Al C 5.21 5.21 5.21 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "La La La Al C 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "C2/m\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nLi (2g) [Li][O].[O].[O].[O].[O].[O]\nNi (2h) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[Ni].[Li][Ni].[Li]\nO (4j) [Ni]O[Ni].[Li][Li].[Ni]", + "composition": "Li2Ni3O6", + "cif_symmetrized": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 4.97\n_cell_length_b 8.6\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li4 Ni6 O12'\n_cell_volume 206.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.33 0.0 1.0\n Ni Ni1 4 0.0 0.16 0.5 1.0\n Ni Ni2 2 0.0 0.5 0.5 1.0\n O O3 8 0.23 0.32 0.72 1.0\n O O4 4 0.24 0.0 0.7 1.0\n", + "cif_p1": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 59.97\n_cell_angle_beta 70.87\n_cell_angle_gamma 80.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li2 Ni3 O6'\n_cell_volume 103.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.66 0.67 1.0\n Li Li1 1 0.0 0.34 0.33 1.0\n Ni Ni2 1 0.5 0.33 0.84 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.67 0.16 1.0\n O O5 1 0.7 0.0 0.76 1.0\n O O6 1 0.72 0.64 0.45 1.0\n O O7 1 0.72 0.36 0.09 1.0\n O O8 1 0.28 0.64 0.91 1.0\n O O9 1 0.28 0.36 0.55 1.0\n O O10 1 0.3 0.0 0.24 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nNi 1 2.9 2 91\nNi 3 2.9 2 46 1 179\nNi 4 2.9 3 60 2 55\nO 4 1.9 3 42 5 129\nO 3 1.9 5 44 6 96\nO 5 1.9 4 44 7 95\nO 3 1.9 1 47 7 88\nO 5 1.9 3 44 4 54\nO 4 1.9 2 48 8 -89", + "mbid": "mb-log-kvrh-09179", + "atom_sequences": "Li Li Ni Ni Ni O O O O O O", + "atom_sequences_plusplus": "Li Li Ni Ni Ni O O O O O O 5.12 4.97 4.97 59 70 80", + "crystal_text_llm": "5.1 5.0 5.0\n59 70 80\nLi\n0.00 0.66 0.67\nLi\n0.00 0.34 0.33\nNi\n0.50 0.33 0.84\nNi\n0.50 0.00 0.50\nNi\n0.50 0.67 0.16\nO\n0.70 0.00 0.76\nO\n0.72 0.64 0.45\nO\n0.72 0.36 0.09\nO\n0.28 0.64 0.91\nO\n0.28 0.36 0.55\nO\n0.30 0.00 0.24", + "slices": "Li Li Ni Ni Ni O O O O O O 0 6 - o o 0 7 - o + 0 5 - + o 0 9 o o o 0 8 o o o 0 10 o + o 1 5 - o o 1 7 - o o 1 6 - o o 1 10 o o o 1 8 o o - 1 9 o o o 2 10 o o + 2 9 o o o 2 8 o o o 2 5 o o o 2 6 o o o 2 7 o o + 3 8 o - o 3 10 o o o 3 9 o o o 3 6 o - o 3 7 o o o 3 5 o o o 4 8 o o - 4 9 o o o 4 10 o + o 4 7 o o o 4 6 o o o 4 5 o + - " + }, + { + "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nZn (2c) [O][Zn]([O])[O].[O].[O].[O]\nO (6f) [Ge]O[Ge].[Zn].[Zn]", + "composition": "Ge2O6Zn2", + "cif_symmetrized": "data_ZnGeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 14.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural ZnGeO3\n_chemical_formula_sum 'Zn6 Ge6 O18'\n_cell_volume 310.46\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 6 0.0 0.0 0.37 1.0\n Ge Ge1 6 0.0 0.0 0.16 1.0\n O O2 18 0.02 0.38 0.42 1.0\n", + "cif_p1": "data_ZnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 5.52\n_cell_angle_alpha 54.34\n_cell_angle_beta 54.34\n_cell_angle_gamma 54.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeO3\n_chemical_formula_sum 'Zn2 Ge2 O6'\n_cell_volume 103.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.37 0.37 0.37 1.0\n Zn Zn7 1 0.63 0.63 0.63 1.0\n Ge Ge8 1 0.16 0.16 0.16 1.0\n Ge Ge9 1 0.84 0.84 0.84 1.0\n O O0 1 0.05 0.79 0.44 1.0\n O O1 1 0.79 0.44 0.05 1.0\n O O2 1 0.44 0.05 0.79 1.0\n O O3 1 0.95 0.21 0.56 1.0\n O O4 1 0.56 0.95 0.21 1.0\n O O5 1 0.21 0.56 0.95 1.0\n", + "zmatrix": "Zn\nZn 1 3.7\nGe 1 3.0 2 180\nGe 2 3.0 1 180 3 -90\nO 1 2.0 2 67 3 -111\nO 1 2.0 5 106 2 -56\nO 1 2.0 6 106 5 -113\nO 2 2.0 7 55 6 -68\nO 2 2.0 5 55 6 68\nO 2 2.0 5 55 7 -68", + "mbid": "mb-log-kvrh-09184", + "atom_sequences": "Zn Zn Ge Ge O O O O O O", + "atom_sequences_plusplus": "Zn Zn Ge Ge O O O O O O 5.52 5.52 5.52 54 54 54", + "crystal_text_llm": "5.5 5.5 5.5\n54 54 54\nZn\n0.37 0.37 0.37\nZn\n0.63 0.63 0.63\nGe\n0.16 0.16 0.16\nGe\n0.84 0.84 0.84\nO\n0.05 0.79 0.44\nO\n0.79 0.44 0.05\nO\n0.44 0.05 0.79\nO\n0.95 0.21 0.56\nO\n0.56 0.95 0.21\nO\n0.21 0.56 0.95", + "slices": "Zn Zn Ge Ge O O O O O O 0 7 - o o 0 6 o o o 0 9 o o - 0 4 o o o 0 8 o - o 0 5 o o o 1 9 o o o 1 6 o + o 1 7 o o o 1 5 o o + 1 8 o o o 1 4 + o o 2 4 o - o 2 5 - o o 2 7 - o o 2 6 o o - 2 8 o - o 2 9 o o - 3 5 o o + 3 6 o + o 3 8 o o + 3 4 + o o 3 9 + o o 3 7 o + o " + }, + { + "local_env": "P6_3/mmc\nIn (2a) [O][In]([O])[O].[O].[O].[O]\nO (2b) [Al]O[Al].[Al]\nAl (2d) [O][Al]([O])([O])([O])[O]\nO (4f) [Al]O[In].[In][In]", + "composition": "Al2In2O6", + "cif_symmetrized": "data_AlInO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al2 In2 O6'\n_cell_volume 112.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.33 0.67 0.75 1.0\n In In1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.91 1.0\n O O3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_AlInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al2 In2 O6'\n_cell_volume 112.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33 0.33 0.25 1.0\n Al Al1 1 0.67 0.67 0.75 1.0\n In In2 1 0.0 1.0 0.0 1.0\n In In3 1 1.0 0.0 0.5 1.0\n O O4 1 1.0 0.0 0.25 1.0\n O O5 1 1.0 0.0 0.75 1.0\n O O6 1 0.33 0.33 0.41 1.0\n O O7 1 0.33 0.33 0.09 1.0\n O O8 1 0.67 0.67 0.59 1.0\n O O9 1 0.67 0.67 0.91 1.0\n", + "zmatrix": "Al\nAl 1 6.3\nIn 1 3.6 2 137\nIn 1 3.6 2 27 3 132\nO 1 1.9 4 58 3 64\nO 2 1.9 4 58 5 -180\nO 1 1.9 4 32 5 180\nO 1 1.9 3 32 5 -64\nO 2 1.9 4 32 6 180\nO 2 1.9 6 90 9 -180", + "mbid": "mb-log-kvrh-09189", + "atom_sequences": "Al Al In In O O O O O O", + "atom_sequences_plusplus": "Al Al In In O O O O O O 3.28 3.28 12.02 90 90 60", + "crystal_text_llm": "3.3 3.3 12.0\n90 89 60\nAl\n0.33 0.33 0.25\nAl\n0.67 0.67 0.75\nIn\n0.00 1.00 0.00\nIn\n1.00 0.00 0.50\nO\n1.00 0.00 0.25\nO\n1.00 0.00 0.75\nO\n0.33 0.33 0.41\nO\n0.33 0.33 0.09\nO\n0.67 0.67 0.59\nO\n0.67 0.67 0.91", + "slices": "Al Al In In O O O O O O 0 4 - o o 0 4 - + o 0 4 o o o 0 6 o o o 0 7 o o o 1 8 o o o 1 5 - + o 1 5 o o o 1 5 o + o 1 9 o o o 2 9 - o - 2 9 - + - 2 9 o o - 2 7 o o o 2 7 - + o 2 7 o + o 3 8 o - o 3 8 + - o 3 8 o o o 3 6 o o o 3 6 + - o 3 6 + o o " + }, + { + "local_env": "Immm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nCo (1c) [O][Co]([O])([O])([O])([O])[O]\nO (1d) O1[Co]2[Nd][Co]1[Nd]2\nNd (2j) [O][Nd]([O])([O])([O])([O])[O].[O]\nO (4l) [Ba][Co]12(O[Nd]O[Ba]1)[Nd][Nd]2", + "composition": "BaCoNd2O5", + "cif_symmetrized": "data_BaNd2CoO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.77\n_cell_length_b 6.02\n_cell_length_c 12.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaNd2CoO5\n_chemical_formula_sum 'Ba2 Nd4 Co2 O10'\n_cell_volume 274.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Nd Nd1 4 0.0 0.5 0.2 1.0\n Co Co2 2 0.0 0.0 0.5 1.0\n O O3 8 0.0 0.24 0.35 1.0\n O O4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaNd2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.02\n_cell_length_c 7.01\n_cell_angle_alpha 115.43\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd2CoO5\n_chemical_formula_sum 'Ba1 Nd2 Co1 O5'\n_cell_volume 137.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.0 1.0 1.0\n Nd Nd7 1 0.8 0.3 0.59 1.0\n Nd Nd8 1 0.2 0.7 0.41 1.0\n Co Co5 1 0.5 0.5 1.0 1.0\n O O0 1 0.35 0.6 0.71 1.0\n O O1 1 0.65 0.4 0.29 1.0\n O O2 1 0.65 0.89 0.29 1.0\n O O3 1 0.35 0.11 0.71 1.0\n O O4 1 1.0 0.5 1.0 1.0\n", + "zmatrix": "Ba\nNd 1 5.4\nNd 2 3.7 1 103\nCo 2 3.1 1 38 3 65\nO 4 2.3 3 0 2 -51\nO 2 2.4 3 41 5 180\nO 3 2.5 6 73 5 133\nO 4 2.3 2 52 5 107\nO 4 1.9 2 53 8 126", + "mbid": "mb-log-kvrh-09197", + "atom_sequences": "Ba Nd Nd Co O O O O O", + "atom_sequences_plusplus": "Ba Nd Nd Co O O O O O 3.77 6.02 7.01 115 105 90", + "crystal_text_llm": "3.8 6.0 7.0\n115 105 90\nBa\n0.00 0.00 1.00\nNd\n0.80 0.30 0.59\nNd\n0.20 0.70 0.41\nCo\n0.50 0.50 1.00\nO\n0.35 0.60 0.71\nO\n0.65 0.40 0.29\nO\n0.65 0.89 0.29\nO\n0.35 0.11 0.71\nO\n1.00 0.50 1.00", + "slices": "Ba Nd Nd Co O O O O O 0 4 - - o 0 4 o - o 0 6 - - + 0 6 o - + 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 8 - - o 0 7 - o o 0 7 o o o 0 5 - o + 0 5 o o + 1 6 o - o 1 7 o o o 1 7 + o o 1 5 o o o 1 4 o o o 1 4 + o o 1 8 o o o 2 8 - o - 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o o o 2 4 o o o 2 7 o + o 3 7 o o o 3 4 o o o 3 8 - o o 3 8 o o o 3 5 o o + 3 6 o o + " + }, + { + "local_env": "P4/nmm\nS (2b) [Ni]S([Ni])([Ni])[Ni]\nS (2c) [Ni]S([Ba])([Ba])([Ba])([Ba])[Ba]\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nNi (2c) [S][Ni]([S])([S])([S])[S]", + "composition": "Ba2Ni2S4", + "cif_symmetrized": "data_BaNiS2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaNiS2\n_chemical_formula_sum 'Ba2 Ni2 S4'\n_cell_volume 175.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.2 1.0\n Ni Ni1 2 0.0 0.5 0.59 1.0\n S S2 2 0.0 0.0 0.5 1.0\n S S3 2 0.0 0.5 0.84 1.0\n", + "cif_p1": "data_BaNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiS2\n_chemical_formula_sum 'Ba2 Ni2 S4'\n_cell_volume 175.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.75 0.2 1.0\n Ba Ba7 1 0.25 0.25 0.8 1.0\n Ni Ni4 1 0.25 0.25 0.41 1.0\n Ni Ni5 1 0.75 0.75 0.59 1.0\n S S0 1 0.25 0.75 0.5 1.0\n S S1 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.16 1.0\n S S3 1 0.75 0.75 0.84 1.0\n", + "zmatrix": "Ba\nBa 1 6.3\nNi 2 3.5 1 30\nNi 1 3.5 3 58 2 0\nS 3 2.3 4 42 1 -90\nS 3 2.3 4 42 5 180\nS 3 2.3 1 58 5 133\nS 4 2.3 2 58 5 133", + "mbid": "mb-log-kvrh-09202", + "atom_sequences": "Ba Ba Ni Ni S S S S", + "atom_sequences_plusplus": "Ba Ba Ni Ni S S S S 4.42 4.42 8.97 90 90 90", + "crystal_text_llm": "4.4 4.4 9.0\n90 90 90\nBa\n0.75 0.75 0.20\nBa\n0.25 0.25 0.80\nNi\n0.25 0.25 0.41\nNi\n0.75 0.75 0.59\nS\n0.25 0.75 0.50\nS\n0.75 0.25 0.50\nS\n0.25 0.25 0.16\nS\n0.75 0.75 0.84", + "slices": "Ba Ba Ni Ni S S S S 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 7 o o - 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 6 o o + 2 5 - o o 2 5 o o o 2 4 o - o 2 4 o o o 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 3 7 o o o " + }, + { + "local_env": "I-4m2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti][V][Ti].[Li]O[Li]\nO (2f) [Li]O[Ti].[Li][V].[Li].[V]", + "composition": "Li2O4TiV", + "cif_symmetrized": "data_Li2TiVO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2TiVO4\n_chemical_formula_sum 'Li4 Ti2 V2 O8'\n_cell_volume 148.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Ti Ti2 2 0.0 0.5 0.25 1.0\n V V3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n O O5 4 0.0 0.5 0.02 1.0\n", + "cif_p1": "data_Li2TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 133.32\n_cell_angle_beta 133.32\n_cell_angle_gamma 68.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiVO4\n_chemical_formula_sum 'Li2 Ti1 V1 O4'\n_cell_volume 74.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nTi 1 2.9 2 61\nV 1 3.0 3 61 2 112\nO 3 2.0 4 44 1 126\nO 1 2.1 3 45 4 -55\nO 3 2.0 2 44 6 180\nO 2 2.2 7 95 6 -180", + "mbid": "mb-log-kvrh-09205", + "atom_sequences": "Li Li Ti V O O O O", + "atom_sequences_plusplus": "Li Li Ti V O O O O 5.22 5.22 5.22 133 133 68", + "crystal_text_llm": "5.2 5.2 5.2\n133 133 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nV\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.25 0.25 0.00\nO\n0.98 0.48 0.50\nO\n0.75 0.75 0.00", + "slices": "Li Li Ti V O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Ta]567[Ta]89%101[Ta]1%11%122[Ta]235[Ta]35%137[Si]7481[Ta]1%1225[Ta]2%10%11[Ta]693[Si]%13712\nTa (2b) [Ta]12345[Si]6789[Ta]%10%112[Ta]2%121[Si]1%13%144[Ta]4%1536[Si]36%112[Ta]29%10[Ta]9%108[Ta@]87[Ta]751[Si]1%15%108[Ta]4629[Ta]%1471[Ta@@]%12%133\nSi (4h) [Ta@@]123[Ta@@]45[Ta]6781[Ta]19%102[Ta]2%113[Ta]3%125[Ta]5%1346[Ta]471([Si]89235)[Ta@]%10%11[Ta@@]%12%134\nTa (8k) [Si]1[Ta]2345[Ta]6781[Si@@]15[Ta]597[Si]7%104[Ta]485[Si]6[Ta@@]74[Si]2[Si]3[Ta@@]19%10", + "composition": "Si6Ta10", + "cif_symmetrized": "data_Ta5Si3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 10.03\n_cell_length_b 10.03\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ta5Si3\n_chemical_formula_sum 'Ta20 Si12'\n_cell_volume 512.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 16 0.08 0.22 0.5 1.0\n Ta Ta1 4 0.0 0.5 0.25 1.0\n Si Si2 8 0.17 0.33 0.0 1.0\n Si Si3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ta5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 7.53\n_cell_length_c 7.53\n_cell_angle_alpha 83.43\n_cell_angle_beta 70.23\n_cell_angle_gamma 70.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5Si3\n_chemical_formula_sum 'Ta10 Si6'\n_cell_volume 256.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.72 0.86 0.71 1.0\n Ta Ta1 1 0.28 0.14 0.29 1.0\n Ta Ta2 1 0.78 0.29 0.14 1.0\n Ta Ta3 1 0.22 0.71 0.86 1.0\n Ta Ta4 1 0.58 0.71 0.14 1.0\n Ta Ta5 1 0.42 0.29 0.86 1.0\n Ta Ta6 1 0.08 0.14 0.71 1.0\n Ta Ta7 1 0.92 0.86 0.29 1.0\n Ta Ta8 1 0.75 0.5 0.5 1.0\n Ta Ta9 1 0.25 0.5 0.5 1.0\n Si Si10 1 0.17 0.5 0.17 1.0\n Si Si11 1 0.83 0.5 0.83 1.0\n Si Si12 1 0.33 0.83 0.5 1.0\n Si Si13 1 0.67 0.17 0.5 1.0\n Si Si14 1 0.25 0.0 0.0 1.0\n Si Si15 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 7.7\nTa 2 3.0 1 48\nTa 1 3.0 3 69 2 0\nTa 3 2.9 2 111 1 -54\nTa 4 2.9 1 111 2 54\nTa 2 2.9 6 35 3 -180\nTa 1 2.9 5 35 4 180\nTa 4 3.2 6 63 5 -27\nTa 9 2.5 3 66 5 77\nSi 10 2.7 2 54 3 75\nSi 9 2.7 1 54 4 -75\nSi 9 2.7 10 62 4 -60\nSi 10 2.7 9 62 3 60\nSi 2 2.7 11 96 3 -105\nSi 15 2.5 2 61 3 30", + "mbid": "mb-log-kvrh-09207", + "atom_sequences": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si 5.1 7.53 7.53 83 70 70", + "crystal_text_llm": "5.1 7.5 7.5\n83 70 70\nTa\n0.72 0.86 0.71\nTa\n0.28 0.14 0.29\nTa\n0.78 0.29 0.14\nTa\n0.22 0.71 0.86\nTa\n0.58 0.71 0.14\nTa\n0.42 0.29 0.86\nTa\n0.08 0.14 0.71\nTa\n0.92 0.86 0.29\nTa\n0.75 0.50 0.50\nTa\n0.25 0.50 0.50\nSi\n0.17 0.50 0.17\nSi\n0.83 0.50 0.83\nSi\n0.33 0.83 0.50\nSi\n0.67 0.17 0.50\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", + "slices": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si 0 12 o o o 0 12 + o o 0 8 o o o 0 4 o o + 0 11 o o o 0 3 o o o 0 3 + o o 0 6 o + o 0 6 + + o 0 14 o + + 0 5 o + o 0 9 + o o 0 13 o + o 0 7 o o o 0 15 o + + 1 14 o o o 1 7 - - o 1 7 o - o 1 12 o - o 1 2 - o o 1 2 o o o 1 6 o o o 1 13 - o o 1 13 o o o 1 8 - o o 1 15 o o o 1 4 o - o 1 10 o o o 1 5 o o - 1 9 o o o 2 15 o o o 2 13 o o o 2 7 o - o 2 10 o o o 2 10 + o o 2 5 o o - 2 5 + o - 2 9 o o o 2 14 + o o 2 6 + o - 2 11 o o - 2 8 o o o 2 4 o o o 3 9 o o o 3 5 o o o 3 11 - o o 3 11 o o o 3 10 o o + 3 15 - + + 3 7 - o + 3 4 - o + 3 4 o o + 3 8 o o o 3 6 o + o 3 12 o o o 3 14 o + + 4 10 o o o 4 10 + o o 4 9 o o o 4 14 o + o 4 12 o o o 4 7 - o o 4 7 o o o 4 11 o o - 4 8 o o o 4 15 o + o 5 6 o o o 5 6 + o o 5 14 o o + 5 9 o o o 5 11 - o o 5 11 o o o 5 10 o o + 5 13 o o o 5 15 o o + 5 8 o o o 6 15 - o + 6 13 - o o 6 13 o o o 6 8 - o o 6 11 - o o 6 12 o - o 6 14 o o + 6 9 o o o 7 12 o o o 7 12 + o o 7 8 o o o 7 15 o + o 7 13 o + o 7 10 + o o 7 9 + o o 7 14 + + o 8 13 o o o 8 12 o o o 8 9 o o o 8 9 + o o 8 10 + o o 8 11 o o o 9 10 o o o 9 11 - o o 9 13 o o o 9 12 o o o 14 15 - o o 14 15 o o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (3c) [Ta]O[Ta]", + "composition": "BaO3Ta", + "cif_symmetrized": "data_BaTaO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaTaO3\n_chemical_formula_sum 'Ba1 Ta1 O3'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaO3\n_chemical_formula_sum 'Ba1 Ta1 O3'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-09208", + "atom_sequences": "Ba Ta O O O", + "atom_sequences_plusplus": "Ba Ta O O O 4.13 4.13 4.13 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Ta O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nPt (1a) [Ag@]123[Ag@]45[Ag@@]63[Ag]378[Ag@]92[Ag@]21[Ag@]14[Ag]4%105[Ag]567[Pt]6784[Ag]421[Ag]396[Ag]%10574\nAg (3c) [Ag@@]123[Ag@@]45[Pt]671[Ag]189[Pt@]%105[Ag@@]54[Ag]4%112[Pt]2%123[Ag]361[Ag]7842[Pt]15%11[Ag@@]%123[Ag@]9%101", + "composition": "Ag3Pt", + "cif_symmetrized": "data_Ag3Pt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ag3Pt\n_chemical_formula_sum 'Ag3 Pt1'\n_cell_volume 69.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3Pt\n_chemical_formula_sum 'Ag3 Pt1'\n_cell_volume 69.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.5 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.9\nAg 2 2.9 1 60\nPt 1 2.9 2 60 3 -71", + "mbid": "mb-log-kvrh-09209", + "atom_sequences": "Ag Ag Ag Pt", + "atom_sequences_plusplus": "Ag Ag Ag Pt 4.1 4.1 4.1 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.00\nAg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Ag Ag Ag Pt 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "I4/mmm\nLa (1a) [Ni]1[As]2[Ni][As]3[Ni][As]4[Ni][As]1[As]1[Ni][As]2[Ni][As]3[Ni][As]4[Ni]1.[La]\nNi (2d) [Ni]12[As]3[Ni]4[La]2[Ni]2563[As]1[Ni]1[As]5[Ni]([As]42)[La]61.[La].[La]\nAs (2e) [Ni]1[La]234[La]561[As]2[La]126[La@]64[Ni]3[As]([Ni]51)[Ni]26", + "composition": "As2LaNi2", + "cif_symmetrized": "data_La(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 10.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural La(NiAs)2\n_chemical_formula_sum 'La2 Ni4 As4'\n_cell_volume 174.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_La(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.84\n_cell_angle_alpha 110.79\n_cell_angle_beta 110.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(NiAs)2\n_chemical_formula_sum 'La1 Ni2 As2'\n_cell_volume 87.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.75 0.25 0.5 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n As As2 1 0.63 0.63 0.27 1.0\n As As3 1 0.37 0.37 0.73 1.0\n", + "zmatrix": "La\nNi 1 3.3\nNi 2 2.9 1 63\nAs 3 2.4 2 52 1 -82\nAs 2 2.4 3 52 1 -98", + "mbid": "mb-log-kvrh-09214", + "atom_sequences": "La Ni Ni As As", + "atom_sequences_plusplus": "La Ni Ni As As 4.15 4.15 5.84 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 89\nLa\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nAs\n0.63 0.63 0.27\nAs\n0.37 0.37 0.73", + "slices": "La Ni Ni As As 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ga]1=[Ga][Ga]=[Ga]([Ga]=[Ga]1)[Ca][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ca][Ga]([Ga]1[Ga]2[Ca][Ga]1[Ca]2)[Ca].[Ca].[Ca]", + "composition": "CaGa2", + "cif_symmetrized": "data_CaGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaGa2\n_chemical_formula_sum 'Ca1 Ga2'\n_cell_volume 70.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CaGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGa2\n_chemical_formula_sum 'Ca1 Ga2'\n_cell_volume 70.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ca\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-09218", + "atom_sequences": "Ca Ga Ga", + "atom_sequences_plusplus": "Ca Ga Ga 4.3 4.3 4.39 90 90 120", + "crystal_text_llm": "4.3 4.3 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Ca Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (3c) [V]O[V]", + "composition": "O3SrV", + "cif_symmetrized": "data_SrVO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrVO3\n_chemical_formula_sum 'Sr1 V1 O3'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrVO3\n_chemical_formula_sum 'Sr1 V1 O3'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.0 0.0 0.5 1.0\n O O2 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nV 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 4 -120", + "mbid": "mb-log-kvrh-09228", + "atom_sequences": "Sr V O O O", + "atom_sequences_plusplus": "Sr V O O O 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.00 0.00", + "slices": "Sr V O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Cmcm\nPr (2c) [Pr@@]123[Pr@]45[Pr]673[Pr@@]31[Pr@]18[Pr]9%102[Pr@@]24[Pr]4%115[Pr]5%126%10[Pr]631[Pr]74%12[Pr@@]%116[Pr]8925", + "composition": "Pr2", + "cif_symmetrized": "data_Pr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.71\n_cell_length_b 6.48\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 146.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.15 0.25 1.0\n", + "cif_p1": "data_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.73\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr2\n_cell_volume 73.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.15 0.31 0.25 1.0\n Pr Pr1 1 0.85 0.69 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 3.8", + "mbid": "mb-log-kvrh-09229", + "atom_sequences": "Pr Pr", + "atom_sequences_plusplus": "Pr Pr 3.71 3.73 6.07 90 90 119", + "crystal_text_llm": "3.7 3.7 6.1\n90 90 119\nPr\n0.15 0.31 0.25\nPr\n0.85 0.69 0.75", + "slices": "Pr Pr 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nK (4e) [K]N([K])[K].[K][B]N([K])[K].[B][N][K].[K][N][K]\nK (4e) [K]N([K])[K].[K][B][N]([K])([K])[K].[B][N][K].[N][B][K]\nK (4e) [K]N([K])[K].[K][N][K].[N][K].[N]\nB (4e) [N][B][N]", + "composition": "B4K12N8", + "cif_symmetrized": "data_K3BN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.5\n_cell_length_b 8.82\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural K3BN2\n_chemical_formula_sum 'K12 B4 N8'\n_cell_volume 485.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.24 0.53 0.88 1.0\n K K1 4 0.25 0.54 0.49 1.0\n K K2 4 0.26 0.2 0.69 1.0\n B B3 4 0.21 0.68 0.18 1.0\n N N4 4 0.02 0.74 0.63 1.0\n N N5 4 0.4 0.59 0.22 1.0\n", + "cif_p1": "data_K3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 8.82\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BN2\n_chemical_formula_sum 'K12 B4 N8'\n_cell_volume 485.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.96 0.99 1.0\n K K1 1 0.75 0.46 0.51 1.0\n K K2 1 0.75 0.04 0.01 1.0\n K K3 1 0.25 0.54 0.49 1.0\n K K4 1 0.24 0.53 0.88 1.0\n K K5 1 0.76 0.03 0.62 1.0\n K K6 1 0.76 0.47 0.12 1.0\n K K7 1 0.24 0.97 0.38 1.0\n K K8 1 0.74 0.7 0.81 1.0\n K K9 1 0.26 0.2 0.69 1.0\n K K10 1 0.26 0.3 0.19 1.0\n K K11 1 0.74 0.8 0.31 1.0\n B B12 1 0.21 0.82 0.68 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.79 0.18 0.32 1.0\n B B15 1 0.21 0.68 0.18 1.0\n N N16 1 0.4 0.91 0.72 1.0\n N N17 1 0.6 0.41 0.78 1.0\n N N18 1 0.6 0.09 0.28 1.0\n N N19 1 0.4 0.59 0.22 1.0\n N N20 1 0.02 0.74 0.63 1.0\n N N21 1 0.98 0.24 0.87 1.0\n N N22 1 0.98 0.26 0.37 1.0\n N N23 1 0.02 0.76 0.13 1.0\n", + "zmatrix": "K\nK 1 7.7\nK 2 5.8 1 157\nK 2 3.3 1 44 3 0\nK 4 3.6 1 40 2 93\nK 2 3.9 4 100 3 -68\nK 2 3.6 3 40 4 -93\nK 4 3.9 2 100 1 68\nK 2 3.5 4 67 5 -43\nK 5 3.4 4 59 6 -33\nK 4 3.5 2 67 7 43\nK 7 3.4 2 59 8 33\nB 1 3.0 8 25 4 -11\nB 2 3.0 6 53 9 5\nB 3 3.0 6 25 2 11\nB 4 3.0 8 53 11 -5\nN 13 1.4 9 51 1 67\nN 14 1.4 10 51 9 0\nN 15 1.4 11 51 3 -67\nN 16 1.4 12 51 11 0\nN 13 1.4 17 180 5 34\nN 14 1.4 18 180 6 34\nN 15 1.4 19 180 7 -34\nN 16 1.4 20 180 8 -34", + "mbid": "mb-log-kvrh-09234", + "atom_sequences": "K K K K K K K K K K K K B B B B N N N N N N N N", + "atom_sequences_plusplus": "K K K K K K K K K K K K B B B B N N N N N N N N 6.5 8.82 9.08 90 111 90", + "crystal_text_llm": "6.5 8.8 9.1\n90 111 90\nK\n0.25 0.96 0.99\nK\n0.75 0.46 0.51\nK\n0.75 0.04 0.01\nK\n0.25 0.54 0.49\nK\n0.24 0.53 0.88\nK\n0.76 0.03 0.62\nK\n0.76 0.47 0.12\nK\n0.24 0.97 0.38\nK\n0.74 0.70 0.81\nK\n0.26 0.20 0.69\nK\n0.26 0.30 0.19\nK\n0.74 0.80 0.31\nB\n0.21 0.82 0.68\nB\n0.79 0.32 0.82\nB\n0.79 0.18 0.32\nB\n0.21 0.68 0.18\nN\n0.40 0.91 0.72\nN\n0.60 0.41 0.78\nN\n0.60 0.09 0.28\nN\n0.40 0.59 0.22\nN\n0.02 0.74 0.63\nN\n0.98 0.24 0.87\nN\n0.98 0.26 0.37\nN\n0.02 0.76 0.13", + "slices": "K K K K K K K K K K K K B B B B N N N N N N N N 0 20 o o o 0 12 o o o 0 23 o o + 0 15 o o + 0 21 - + o 0 7 o o + 0 2 - + + 0 2 o + + 0 16 o o o 0 9 o + o 0 18 o + + 0 10 o + + 1 17 o o o 1 19 o o o 1 11 o o o 1 8 o o o 1 3 o o o 1 3 + o o 1 22 o o o 1 14 o o o 1 21 o o o 1 13 o o o 1 6 o o o 1 20 + o o 2 16 o - - 2 8 o - - 2 11 o - o 2 18 o o o 2 5 o o - 2 23 + - o 2 21 o o - 2 13 o o - 2 22 o o o 2 14 o o o 3 22 - o o 3 4 o o o 3 23 o o o 3 15 o o o 3 20 o o o 3 12 o o o 3 10 o o o 3 17 o o o 3 9 o o o 3 19 o o o 4 21 - o o 4 13 - o o 4 20 o o o 4 12 o o o 4 23 o o + 4 15 o o + 4 8 - o o 4 17 o o o 4 9 o o o 4 10 o o + 4 6 o o + 4 19 o o + 5 11 o - o 5 7 o - o 5 16 o - o 5 8 o - o 5 18 o o o 5 20 + - o 5 12 + - o 5 9 + o o 5 22 o o o 5 14 o o o 5 21 o o o 5 13 o o o 6 17 o o - 6 8 o o - 6 19 o o o 6 11 o o o 6 10 + o o 6 21 o o - 6 13 o o - 6 22 o o o 6 14 o o o 6 23 + o o 6 15 + o o 7 23 o o o 7 15 o o o 7 20 o o o 7 12 o o o 7 11 - o o 7 22 - + o 7 14 - + o 7 16 o o o 7 18 o + o 7 10 o + o 7 9 o + o 8 17 o o o 8 16 o o o 8 12 o o o 8 13 o o o 8 20 + o o 8 23 + o + 9 12 o - o 9 22 - o o 9 21 - o o 9 16 o - o 9 17 o o o 9 13 o o o 10 21 - o - 10 22 - o o 10 15 o o o 10 18 o o o 10 14 o o o 10 19 o o o 11 19 o o o 11 15 o o o 11 18 o + o 11 23 + o o 11 20 + o o 11 14 o + o 12 20 o o o 12 16 o o o 13 17 o o o 13 21 o o o 14 18 o o o 14 22 o o o 15 23 o o o 15 19 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2d) [Pd]1234[Pd]567[Pd]891[Zn]1%1045[Pd]45%11[Pd@@]%122[Pd@@]34[Pd@]27[Pd@]36[Pd@]48[Pd@]9%12[Pd]154[Pd]%10%1123\nPd (6h) [Zn@@]123[Pd@]45[Pd@@]61[Pd@@]17[Pd@@]85[Pd]59%10[Pd]%1134[Pd]34%125[Pd]5%132[Zn]613[Pd]%12%13([Zn]9%1145)[Zn@]78%10", + "composition": "Pd6Zn2", + "cif_symmetrized": "data_ZnPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZnPd3\n_chemical_formula_sum 'Zn2 Pd6'\n_cell_volume 121.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.33 0.67 0.75 1.0\n Pd Pd1 6 0.17 0.34 0.25 1.0\n", + "cif_p1": "data_ZnPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd3\n_chemical_formula_sum 'Zn2 Pd6'\n_cell_volume 121.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33 0.67 0.75 1.0\n Zn Zn1 1 0.67 0.33 0.25 1.0\n Pd Pd2 1 0.17 0.34 0.25 1.0\n Pd Pd3 1 0.66 0.83 0.25 1.0\n Pd Pd4 1 0.17 0.83 0.25 1.0\n Pd Pd5 1 0.83 0.66 0.75 1.0\n Pd Pd6 1 0.34 0.17 0.75 1.0\n Pd Pd7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 3.9\nPd 1 2.8 2 45\nPd 1 2.8 3 60 2 55\nPd 1 2.8 4 60 3 -71\nPd 2 2.8 4 60 1 -55\nPd 2 2.8 6 60 3 -55\nPd 2 2.8 7 60 6 71", + "mbid": "mb-log-kvrh-09235", + "atom_sequences": "Zn Zn Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zn Zn Pd Pd Pd Pd Pd Pd 5.58 5.58 4.49 90 90 120", + "crystal_text_llm": "5.6 5.6 4.5\n90 90 119\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nPd\n0.17 0.34 0.25\nPd\n0.66 0.83 0.25\nPd\n0.17 0.83 0.25\nPd\n0.83 0.66 0.75\nPd\n0.34 0.17 0.75\nPd\n0.83 0.17 0.75", + "slices": "Zn Zn Pd Pd Pd Pd Pd Pd 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "Pnma\nZr (4b) [S][Zr]([S])([S])([S])([S])[S]\nS (4c) [Ca]S([Zr])([Zr])[Ca]\nCa (4c) [S][Ca][S].[S].[S].[S].[S].[S].[S]\nS (8d) [Ca][Zr]S([Zr])([Ca])[Ca]", + "composition": "Ca4S12Zr4", + "cif_symmetrized": "data_CaZrS3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.08\n_cell_length_b 9.66\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaZrS3\n_chemical_formula_sum 'Ca4 Zr4 S12'\n_cell_volume 450.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.09 0.25 0.03 1.0\n Zr Zr1 4 0.0 0.0 0.5 1.0\n S S2 8 0.19 0.56 0.82 1.0\n S S3 4 0.03 0.75 0.37 1.0\n", + "cif_p1": "data_CaZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 7.08\n_cell_length_c 9.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrS3\n_chemical_formula_sum 'Ca4 Zr4 S12'\n_cell_volume 450.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.03 0.09 0.25 1.0\n Ca Ca13 1 0.53 0.41 0.75 1.0\n Ca Ca14 1 0.47 0.59 0.25 1.0\n Ca Ca15 1 0.97 0.91 0.75 1.0\n Zr Zr16 1 0.5 0.0 0.0 1.0\n Zr Zr17 1 0.0 0.5 0.0 1.0\n Zr Zr18 1 0.0 0.5 0.5 1.0\n Zr Zr19 1 0.5 0.0 0.5 1.0\n S S0 1 0.82 0.19 0.56 1.0\n S S1 1 0.32 0.31 0.44 1.0\n S S2 1 0.68 0.69 0.94 1.0\n S S3 1 0.18 0.81 0.06 1.0\n S S4 1 0.18 0.81 0.44 1.0\n S S5 1 0.68 0.69 0.56 1.0\n S S6 1 0.32 0.31 0.06 1.0\n S S7 1 0.82 0.19 0.94 1.0\n S S8 1 0.63 0.97 0.25 1.0\n S S9 1 0.13 0.53 0.75 1.0\n S S10 1 0.87 0.47 0.25 1.0\n S S11 1 0.37 0.03 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 6.3\nCa 1 4.5 2 53\nCa 2 4.5 3 81 1 -180\nZr 1 4.0 3 69 2 -117\nZr 1 3.8 3 56 5 -89\nZr 1 3.8 3 56 2 53\nZr 2 3.8 1 37 5 -51\nS 8 2.6 2 53 3 83\nS 7 2.6 8 20 3 4\nS 2 2.9 4 40 9 142\nS 6 2.6 3 49 7 105\nS 7 2.6 3 49 12 -66\nS 2 2.9 4 40 3 -2\nS 6 2.6 5 20 3 -4\nS 2 3.0 9 73 11 -62\nS 3 2.8 13 76 12 79\nS 7 2.6 2 39 13 -98\nS 3 2.8 9 49 14 99\nS 8 2.6 2 49 9 130", + "mbid": "mb-log-kvrh-09238", + "atom_sequences": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S", + "atom_sequences_plusplus": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S 6.59 7.08 9.66 90 90 90", + "crystal_text_llm": "6.6 7.1 9.7\n90 90 90\nCa\n0.03 0.09 0.25\nCa\n0.53 0.41 0.75\nCa\n0.47 0.59 0.25\nCa\n0.97 0.91 0.75\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nS\n0.82 0.19 0.56\nS\n0.32 0.31 0.44\nS\n0.68 0.69 0.94\nS\n0.18 0.81 0.06\nS\n0.18 0.81 0.44\nS\n0.68 0.69 0.56\nS\n0.32 0.31 0.06\nS\n0.82 0.19 0.94\nS\n0.63 0.97 0.25\nS\n0.13 0.53 0.75\nS\n0.87 0.47 0.25\nS\n0.37 0.03 0.75", + "slices": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S 0 16 - - o 0 15 - o - 0 18 - o o 0 8 - o o 0 11 o - o 0 12 o - o 0 14 o o o 0 9 o o o 1 9 o o o 1 14 o o + 1 19 o o o 1 17 o o o 1 8 o o o 1 15 o o o 1 13 o o o 1 10 o o o 2 14 o o o 2 9 o o o 2 11 o o o 2 12 o o o 2 18 o o o 2 10 o o - 2 16 o o o 2 13 o o o 3 13 o o o 3 10 o o o 3 8 o + o 3 15 o + o 3 12 + o o 3 11 + o + 3 17 + o o 3 19 + + o 4 11 o - o 4 19 o o - 4 14 o o o 4 10 o - - 4 16 o - o 4 15 o o - 5 15 - o - 5 18 - o o 5 10 - o - 5 14 o o o 5 17 o o - 5 11 o o o 6 18 - o o 6 8 - o o 6 13 - o o 6 9 o o o 6 12 o o o 6 17 o o o 7 12 o - o 7 9 o o o 7 19 o o o 7 16 o - o 7 13 o - o 7 8 o o o " + }, + { + "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nY (1h) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Y]3[Cu]1[Y]23\nO (2s) O1[Cu]2[Y]3[Cu]1[Y]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2Cu3O7Y", + "cif_symmetrized": "data_Ba2YCu3O7\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.84\n_cell_length_b 3.93\n_cell_length_c 11.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural Ba2YCu3O7\n_chemical_formula_sum 'Ba2 Y1 Cu3 O7'\n_cell_volume 178.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.18 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.35 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O4 2 0.0 0.0 0.16 1.0\n O O5 2 0.0 0.5 0.38 1.0\n O O6 2 0.5 0.0 0.38 1.0\n O O7 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2YCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.93\n_cell_length_c 11.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YCu3O7\n_chemical_formula_sum 'Ba2 Y1 Cu3 O7'\n_cell_volume 178.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.5 0.5 0.82 1.0\n Ba Ba12 1 0.5 0.5 0.18 1.0\n Y Y10 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.5 0.0 0.62 1.0\n O O2 1 0.5 0.0 0.38 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.0 0.5 0.38 1.0\n O O5 1 0.0 0.0 0.84 1.0\n O O6 1 0.0 0.0 0.16 1.0\n", + "zmatrix": "Ba\nBa 1 7.6\nY 1 3.8 2 0\nCu 3 3.2 1 58 2 0\nCu 3 3.2 2 58 4 0\nCu 2 3.5 5 74 3 -180\nO 6 2.0 2 56 5 122\nO 4 1.9 3 48 1 -72\nO 5 1.9 3 48 8 -73\nO 4 2.0 3 47 8 142\nO 5 2.0 3 47 9 -142\nO 4 2.3 1 53 8 127\nO 6 1.9 5 0 7 0", + "mbid": "mb-log-kvrh-09254", + "atom_sequences": "Ba Ba Y Cu Cu Cu O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Y Cu Cu Cu O O O O O O O 3.84 3.93 11.82 90 90 90", + "crystal_text_llm": "3.8 3.9 11.8\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.62\nO\n0.00 0.50 0.38\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16", + "slices": "Ba Ba Y Cu Cu Cu O O O O O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 11 o o o 0 11 o + o 0 11 + o o 0 11 + + o 0 9 o o o 0 9 + o o 0 6 o o + 0 6 + o + 0 7 o o o 0 7 o + o 1 12 o o o 1 12 o + o 1 12 + o o 1 12 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 1 6 + o o 1 10 o o o 1 10 + o o 1 8 o o o 1 8 o + o 2 10 o o o 2 10 + o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 7 o o o 2 7 o + o 3 7 - o o 3 7 o o o 3 9 o - o 3 9 o o o 3 11 o o o 4 8 - o o 4 8 o o o 4 10 o - o 4 10 o o o 4 12 o o o 5 6 o - o 5 6 o o o 5 11 o o - 5 12 o o o " + }, + { + "local_env": "P4/mmm\nHf (1a) [Ga][Ga]([Ga]1[Ga]2[Ga]3[Hf]4561[Ga]2[Ga]3[Ga]6[Ga]([Ga]4)[Ga]5)[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Hf@]23[Ga][Hf@@]41[Ga][Hf@@]15[Ga]4[Ga]4[Ga]3[Hf@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Hf]452[Ni]263[Ga]5[Ga]4[Ga]3[Hf]4[Ga]1[Ni]134[Ga]2[Ga]61", + "composition": "Ga5HfNi", + "cif_symmetrized": "data_HfGa5Ni\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HfGa5Ni\n_chemical_formula_sum 'Hf1 Ga5 Ni1'\n_cell_volume 115.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HfGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa5Ni\n_chemical_formula_sum 'Hf1 Ga5 Ni1'\n_cell_volume 115.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nGa 1 2.9\nGa 2 2.6 1 133\nGa 1 2.9 2 63 3 -56\nGa 4 2.6 3 48 2 180\nGa 2 2.9 4 59 1 -75\nNi 2 2.5 3 58 4 45", + "mbid": "mb-log-kvrh-09256", + "atom_sequences": "Hf Ga Ga Ga Ga Ga Ni", + "atom_sequences_plusplus": "Hf Ga Ga Ga Ga Ga Ni 4.21 4.21 6.5 90 90 90", + "crystal_text_llm": "4.2 4.2 6.5\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", + "slices": "Hf Ga Ga Ga Ga Ga Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "R-3m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2c) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "NbS2", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 20.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb3 S6'\n_cell_volume 198.12\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 28.14\n_cell_angle_beta 28.14\n_cell_angle_gamma 28.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 66.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.0 0.0 0.0 1.0\n S S0 1 0.74 0.74 0.74 1.0\n S S1 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Nb\nS 1 14.9\nS 1 5.1 2 0", + "mbid": "mb-log-kvrh-09262", + "atom_sequences": "Nb S S", + "atom_sequences_plusplus": "Nb S S 6.95 6.95 6.95 28 28 28", + "crystal_text_llm": "7.0 7.0 7.0\n28 28 28\nNb\n0.00 0.00 0.00\nS\n0.74 0.74 0.74\nS\n0.26 0.26 0.26", + "slices": "Nb S S 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "Pm-3m\nCe (1a) [Zn]12[Ce@]34[Zn]5[Ce@@]61[Zn@@]17[Ce@]85[Zn@@]53[Ce]39%101[Zn@@]14[Ce@@]42[Zn@@]63[Ce@@]27[Zn@@]94[Ce@@]51[Zn@]8%102\nZn (1b) [Zn@@]123[Ce]4567[Ce]89%101[Ce]1%11%122[Ce]2%1334[Zn@@]35[Ce]45%14%15[Zn@]68[Ce]68%14([Zn]79124)[Zn@@]%10%11[Ce]126[Zn@@]%12%13[Ce]351[Zn@]%1582", + "composition": "CeZn", + "cif_symmetrized": "data_CeZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeZn\n_chemical_formula_sum 'Ce1 Zn1'\n_cell_volume 47.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CeZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeZn\n_chemical_formula_sum 'Ce1 Zn1'\n_cell_volume 47.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nZn 1 3.1", + "mbid": "mb-log-kvrh-09266", + "atom_sequences": "Ce Zn", + "atom_sequences_plusplus": "Ce Zn 3.61 3.61 3.61 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nCe\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Ce Zn 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "C2\nO (2c) [N]=O\nAg (2c) [N][Ag][O].[O].[O].[O].[O]\nO (2c) [N][O]\nN (2c) [O][N][O]", + "composition": "Ag2N2O4", + "cif_symmetrized": "data_AgNO2\n_symmetry_space_group_name_H-M C2\n_cell_length_a 7.73\n_cell_length_b 5.07\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural AgNO2\n_chemical_formula_sum 'Ag4 N4 O8'\n_cell_volume 259.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.2 0.76 0.71 1.0\n N N1 4 0.18 0.19 0.74 1.0\n O O2 4 0.11 0.29 0.84 1.0\n O O3 4 0.24 0.34 0.66 1.0\n", + "cif_p1": "data_AgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 7.08\n_cell_angle_alpha 99.91\n_cell_angle_beta 102.69\n_cell_angle_gamma 113.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgNO2\n_chemical_formula_sum 'Ag2 N2 O4'\n_cell_volume 129.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.75 0.44 0.71 1.0\n Ag Ag1 1 0.73 0.04 0.29 1.0\n N N2 1 0.38 0.99 0.74 1.0\n N N3 1 0.25 0.63 0.26 1.0\n O O4 1 0.97 0.6 0.16 1.0\n O O5 1 0.25 0.42 0.34 1.0\n O O6 1 0.07 0.9 0.66 1.0\n O O7 1 0.45 0.82 0.84 1.0\n", + "zmatrix": "Ag\nAg 1 3.2\nN 1 3.6 2 122\nN 3 3.4 1 70 2 2\nO 2 2.8 4 59 1 -112\nO 4 1.3 1 35 3 -113\nO 3 1.3 4 75 6 -101\nO 3 1.2 7 117 1 -48", + "mbid": "mb-log-kvrh-09269", + "atom_sequences": "Ag Ag N N O O O O", + "atom_sequences_plusplus": "Ag Ag N N O O O O 4.62 4.62 7.08 99 102 113", + "crystal_text_llm": "4.6 4.6 7.1\n99 102 113\nAg\n0.75 0.44 0.71\nAg\n0.73 0.04 0.29\nN\n0.38 0.99 0.74\nN\n0.25 0.63 0.26\nO\n0.97 0.60 0.16\nO\n0.25 0.42 0.34\nO\n0.07 0.90 0.66\nO\n0.45 0.82 0.84", + "slices": "Ag Ag N N O O O O 0 2 o - o 0 6 + o o 1 3 o - o 1 5 + o o 2 6 o o o 2 7 o o o 3 4 - o o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nDy (1a)", + "composition": "B6Dy", + "cif_symmetrized": "data_DyB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyB6\n_chemical_formula_sum 'Dy1 B6'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_DyB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyB6\n_chemical_formula_sum 'Dy1 B6'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.8 0.5 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.8 0.5 0.5 1.0\n B B5 1 0.5 0.5 0.2 1.0\n B B6 1 0.5 0.5 0.8 1.0\n", + "zmatrix": "Dy\nB 1 3.0\nB 2 1.7 1 132\nB 2 1.7 3 90 1 67\nB 3 1.7 4 45 2 -180\nB 2 1.7 4 60 3 55\nB 3 1.7 5 60 2 55", + "mbid": "mb-log-kvrh-09274", + "atom_sequences": "Dy B B B B B B", + "atom_sequences_plusplus": "Dy B B B B B B 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.80 0.50\nB\n0.50 0.20 0.50\nB\n0.80 0.50 0.50\nB\n0.50 0.50 0.20\nB\n0.50 0.50 0.80", + "slices": "Dy B B B B B B 0 6 - - - 0 6 - o - 0 6 o - - 0 6 o o - 0 4 - - - 0 4 - - o 0 4 - o - 0 4 - o o 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 3 o o o 1 5 o o o 1 6 o o o 1 2 o o o 2 5 o o o 2 6 o o o 2 4 o o o 2 3 o + o 3 5 o o o 3 6 o o o 3 4 o o o 4 5 o o o 4 6 o o o 5 6 o o - " + }, + { + "local_env": "C2/m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2i) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "NbS2", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 62.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.37\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.89\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 62.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S1 1 0.33 0.67 0.25 1.0\n S S2 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Nb\nS 1 2.5\nS 2 3.8 1 109", + "mbid": "mb-log-kvrh-09279", + "atom_sequences": "Nb S S", + "atom_sequences_plusplus": "Nb S S 3.38 3.37 6.31 90 89 119", + "crystal_text_llm": "3.4 3.4 6.3\n90 89 119\nNb\n0.00 0.00 0.00\nS\n0.33 0.67 0.25\nS\n0.67 0.33 0.75", + "slices": "Nb S S 0 2 - - - 0 2 - o - 0 2 o o - 0 1 - - o 0 1 o - o 0 1 o o o " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Ni]3456[Ni@]71[Ni]189%10[Ga]5[Ni]5%1161[Ga]4[Ni]1423[Ga]2[Ni@@]37[Ga]8[Ni@]%103[Ga]9[Ni]%1142[Ga]51\nNi (1b) [Ni]1[Ga]2[Ni]3[Ga]4[Ni@@]52[Ga]1[Ni@]12[Ga]5[Ni]5[Ga]1[Ni@@]16[Ga]3[Ni@]4([Ga]21)[Ga]56", + "composition": "GaNi", + "cif_symmetrized": "data_GaNi\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.91\n_cell_length_b 2.91\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GaNi\n_chemical_formula_sum 'Ga1 Ni1'\n_cell_volume 24.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_GaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 2.91\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNi\n_chemical_formula_sum 'Ga1 Ni1'\n_cell_volume 24.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ga\nNi 1 2.5", + "mbid": "mb-log-kvrh-09287", + "atom_sequences": "Ga Ni", + "atom_sequences_plusplus": "Ga Ni 2.91 2.91 2.91 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nGa\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50", + "slices": "Ga Ni 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nTl (1a) [S].[S].[S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl]\nNi (2d) [Ni]1[S@]2[Ni]3[Ni]4562[S@@]1[Ni]4[S@@]6[Ni][S@@]35\nS (2e) [Ni]12[Ni]3S42[Ni]1[Ni]34", + "composition": "Ni2S2Tl", + "cif_symmetrized": "data_Tl(NiS)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 12.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(NiS)2\n_chemical_formula_sum 'Tl2 Ni4 S4'\n_cell_volume 182.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n S S2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Tl(NiS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.89\n_cell_angle_alpha 105.99\n_cell_angle_beta 105.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(NiS)2\n_chemical_formula_sum 'Tl1 Ni2 S2'\n_cell_volume 91.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n S S3 1 0.34 0.34 0.69 1.0\n S S4 1 0.66 0.66 0.31 1.0\n", + "zmatrix": "Tl\nNi 1 3.7\nNi 2 2.7 1 69\nS 3 2.2 2 53 1 -109\nS 2 2.2 3 53 1 -71", + "mbid": "mb-log-kvrh-09291", + "atom_sequences": "Tl Ni Ni S S", + "atom_sequences_plusplus": "Tl Ni Ni S S 3.8 3.8 6.89 105 105 90", + "crystal_text_llm": "3.8 3.8 6.9\n105 105 89\nTl\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nS\n0.34 0.34 0.69\nS\n0.66 0.66 0.31", + "slices": "Tl Ni Ni S S 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "R-3\nMn (2c) F[Mn](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F].[F].[F]\nF (6f) [Li][Mn][Mn].[Li]F", + "composition": "F6Li2Mn2", + "cif_symmetrized": "data_LiMnF3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 14.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural LiMnF3\n_chemical_formula_sum 'Li6 Mn6 F18'\n_cell_volume 354.97\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.14 1.0\n Mn Mn1 6 0.0 0.0 0.35 1.0\n F F2 18 0.01 0.31 0.75 1.0\n", + "cif_p1": "data_LiMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.66\n_cell_length_c 5.37\n_cell_angle_alpha 118.31\n_cell_angle_beta 60.0\n_cell_angle_gamma 118.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnF3\n_chemical_formula_sum 'Li2 Mn2 F6'\n_cell_volume 118.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Li Li1 1 0.86 0.57 0.86 1.0\n Mn Mn2 1 0.65 0.94 0.65 1.0\n Mn Mn3 1 0.35 0.06 0.35 1.0\n F F4 1 0.24 0.75 0.56 1.0\n F F5 1 0.05 0.25 0.76 1.0\n F F6 1 0.44 0.25 0.05 1.0\n F F7 1 0.56 0.75 0.95 1.0\n F F8 1 0.95 0.75 0.24 1.0\n F F9 1 0.76 0.25 0.44 1.0\n", + "zmatrix": "Li\nLi 1 6.2\nMn 2 3.6 1 35\nMn 1 3.6 2 35 3 180\nF 3 2.1 1 26 4 -112\nF 4 2.1 5 54 1 -119\nF 1 2.0 4 31 5 113\nF 2 2.0 3 31 6 -57\nF 3 2.1 7 54 5 -155\nF 4 2.1 2 26 8 146", + "mbid": "mb-log-kvrh-09293", + "atom_sequences": "Li Li Mn Mn F F F F F F", + "atom_sequences_plusplus": "Li Li Mn Mn F F F F F F 5.37 5.66 5.37 118 60 118", + "crystal_text_llm": "5.4 5.7 5.4\n118 59 118\nLi\n0.14 0.43 0.14\nLi\n0.86 0.57 0.86\nMn\n0.65 0.94 0.65\nMn\n0.35 0.06 0.35\nF\n0.24 0.75 0.56\nF\n0.05 0.25 0.76\nF\n0.44 0.25 0.05\nF\n0.56 0.75 0.95\nF\n0.95 0.75 0.24\nF\n0.76 0.25 0.44", + "slices": "Li Li Mn Mn F F F F F F 0 5 o o - 0 9 - o o 0 8 - o o 0 4 o o o 0 6 o o o 0 7 o o - 1 6 o o + 1 7 o o o 1 9 o o o 1 5 + o o 1 4 + o o 1 8 o o + 2 4 o o o 2 7 o o o 2 6 o + + 2 8 o o o 2 9 o + o 2 5 + + o 3 8 - - o 3 4 o - o 3 5 o o o 3 7 o - - 3 6 o o o 3 9 o o o " + }, + { + "local_env": "P-1\nO (2i) [Cu]O[Mo]\nO (2i) [Cu]O[Mo](O[Mo])[O]\nO (2i) [Cu]O[Mo].[Cu]\nO (2i) [Mo]O[Mo]\nCu (2i) [O][Cu]([O])([O])[O].[O].[O]\nMo (2i) [O][Mo]([O])([O])([O])([O])[O]", + "composition": "Cu2Mo2O8", + "cif_symmetrized": "data_CuMoO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.81\n_cell_length_b 4.95\n_cell_length_c 6.04\n_cell_angle_alpha 86.97\n_cell_angle_beta 79.77\n_cell_angle_gamma 85.62\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu2 Mo2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.49 0.75 0.16 1.0\n Mo Mo1 2 0.03 0.74 0.67 1.0\n O O2 2 0.21 0.57 0.38 1.0\n O O3 2 0.22 0.04 0.59 1.0\n O O4 2 0.25 0.57 0.85 1.0\n O O5 2 0.27 0.1 0.12 1.0\n", + "cif_p1": "data_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.95\n_cell_length_c 6.04\n_cell_angle_alpha 86.97\n_cell_angle_beta 79.77\n_cell_angle_gamma 85.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu2 Mo2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.75 0.16 1.0\n Cu Cu1 1 0.51 0.25 0.84 1.0\n Mo Mo2 1 0.97 0.26 0.33 1.0\n Mo Mo3 1 0.03 0.74 0.67 1.0\n O O4 1 0.73 0.9 0.88 1.0\n O O5 1 0.79 0.43 0.62 1.0\n O O6 1 0.75 0.43 0.15 1.0\n O O7 1 0.25 0.57 0.85 1.0\n O O8 1 0.22 0.04 0.59 1.0\n O O9 1 0.78 0.96 0.41 1.0\n O O10 1 0.21 0.57 0.38 1.0\n O O11 1 0.27 0.1 0.12 1.0\n", + "zmatrix": "Cu\nCu 1 4.7\nMo 1 3.5 2 47\nMo 2 3.5 1 47 3 180\nO 2 3.5 4 69 3 82\nO 2 1.9 3 29 5 -4\nO 3 1.8 1 21 6 165\nO 4 1.8 2 21 6 -110\nO 2 2.6 8 87 6 -101\nO 1 2.6 5 27 6 -111\nO 1 1.9 4 29 7 58\nO 9 2.8 11 61 7 -61", + "mbid": "mb-log-kvrh-09296", + "atom_sequences": "Cu Cu Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Mo Mo O O O O O O O O 4.81 4.95 6.04 86 79 85", + "crystal_text_llm": "4.8 5.0 6.0\n86 79 85\nCu\n0.49 0.75 0.16\nCu\n0.51 0.25 0.84\nMo\n0.97 0.26 0.33\nMo\n0.03 0.74 0.67\nO\n0.73 0.90 0.88\nO\n0.79 0.43 0.62\nO\n0.75 0.43 0.15\nO\n0.25 0.57 0.85\nO\n0.22 0.04 0.59\nO\n0.78 0.96 0.41\nO\n0.21 0.57 0.38\nO\n0.27 0.10 0.12", + "slices": "Cu Cu Mo Mo O O O O O O O O 0 10 o o o 0 11 o + o 0 6 o o o 0 4 o o - 1 11 o o + 1 7 o o o 1 4 o - o 1 5 o o o 2 9 o - o 2 6 o o o 2 5 o o o 2 11 + o o 2 10 + o o 3 5 - o o 3 4 - o o 3 10 o o o 3 7 o o o 3 8 o + o " + }, + { + "local_env": "I4_1md\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nRh (2a) [O][Rh]([O])([O])([O])([O])[O]\nO (4b) [Nb]O[Rh].[Nb]\nO (4b) [Rh][Nb]O[Rh]", + "composition": "Nb2O8Rh2", + "cif_symmetrized": "data_NbRhO4\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural NbRhO4\n_chemical_formula_sum 'Nb4 Rh4 O16'\n_cell_volume 281.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.52 1.0\n Rh Rh1 4 0.0 0.0 1.0 1.0\n O O2 8 0.0 0.29 0.99 1.0\n O O3 8 0.0 0.31 0.51 1.0\n", + "cif_p1": "data_NbRhO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 73.52\n_cell_angle_beta 106.48\n_cell_angle_gamma 64.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhO4\n_chemical_formula_sum 'Nb2 Rh2 O8'\n_cell_volume 140.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.77 0.73 0.5 1.0\n Nb Nb1 1 0.52 0.48 0.0 1.0\n Rh Rh2 1 0.25 0.25 0.5 1.0\n Rh Rh3 1 1.0 0.0 0.0 1.0\n O O4 1 0.06 0.74 0.81 1.0\n O O5 1 0.53 0.26 0.79 1.0\n O O6 1 0.51 0.8 0.69 1.0\n O O7 1 0.99 0.31 0.71 1.0\n O O8 1 0.99 0.72 0.29 1.0\n O O9 1 0.51 0.19 0.31 1.0\n O O10 1 0.45 0.74 0.19 1.0\n O O11 1 0.94 0.26 0.21 1.0\n", + "zmatrix": "Nb\nNb 1 3.7\nRh 2 3.8 1 80\nRh 2 2.9 1 114 3 -114\nO 3 3.6 1 67 2 -149\nO 3 2.0 5 53 1 50\nO 1 2.1 6 51 5 17\nO 1 1.9 6 51 7 141\nO 1 1.9 8 92 2 -72\nO 3 2.0 2 24 6 -92\nO 2 2.1 1 26 9 -131\nO 2 1.9 4 46 9 -22", + "mbid": "mb-log-kvrh-09301", + "atom_sequences": "Nb Nb Rh Rh O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Rh Rh O O O O O O O O 5.69 5.69 5.69 73 106 64", + "crystal_text_llm": "5.7 5.7 5.7\n73 106 64\nNb\n0.77 0.73 0.50\nNb\n0.52 0.48 0.00\nRh\n0.25 0.25 0.50\nRh\n1.00 0.00 0.00\nO\n0.06 0.74 0.81\nO\n0.53 0.26 0.79\nO\n0.51 0.80 0.69\nO\n0.99 0.31 0.71\nO\n0.99 0.72 0.29\nO\n0.51 0.19 0.31\nO\n0.45 0.74 0.19\nO\n0.94 0.26 0.21", + "slices": "Nb Nb Rh Rh O O O O O O O O 0 7 o o o 0 10 o o o 0 9 o + o 0 6 o o o 0 8 o o o 0 4 + o o 1 5 o o - 1 9 o o o 1 4 o o - 1 11 o o o 1 6 o o - 1 10 o o o 2 11 - o o 2 7 - o o 2 9 o o o 2 6 o - o 2 8 - o o 2 5 o o o 3 4 + - - 3 8 o - o 3 5 o o - 3 10 + - o 3 7 o o - 3 11 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (2c) [Rh]O[Rh].[Rh].[Ag]", + "composition": "AgO2Rh", + "cif_symmetrized": "data_AgRhO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 19.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural AgRhO2\n_chemical_formula_sum 'Ag3 Rh3 O6'\n_cell_volume 160.01\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 3 0.0 0.0 0.0 1.0\n Rh Rh1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_AgRhO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 6.58\n_cell_angle_alpha 76.3\n_cell_angle_beta 76.3\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhO2\n_chemical_formula_sum 'Ag1 Rh1 O2'\n_cell_volume 53.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.11 0.66 1.0\n O O3 1 0.89 0.89 0.34 1.0\n", + "zmatrix": "Ag\nRh 1 4.8\nO 2 2.1 1 71\nO 2 2.1 3 180 1 148", + "mbid": "mb-log-kvrh-09302", + "atom_sequences": "Ag Rh O O", + "atom_sequences_plusplus": "Ag Rh O O 3.12 3.12 6.58 76 76 60", + "crystal_text_llm": "3.1 3.1 6.6\n76 76 60\nAg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.11 0.11 0.66\nO\n0.89 0.89 0.34", + "slices": "Ag Rh O O 0 3 - - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "C2/m\nMg (2i) [Mg]1[Mg][Mg][Yb@]23[Yb@]([Mg][Mg]1)([Yb]2)[Yb]1[Yb]3[Yb][Yb]1\nYb (2i) [Mg]1[Mg][Yb][Yb]2[Mg][Yb@@]3([Yb@@]45[Yb]([Mg]1)[Yb]4[Yb]1[Yb@@]35[Yb]1)[Mg]2\nYb (2i) [Mg]1[Yb]234[Yb]5671[Mg][Yb]186[Yb]6[Yb]2[Yb]276[Yb@]64[Yb@@]43[Yb]5[Yb@]14[Yb@]826", + "composition": "Mg2Yb4", + "cif_symmetrized": "data_Yb2Mg\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.54\n_cell_length_b 3.79\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Yb2Mg\n_chemical_formula_sum 'Yb8 Mg4'\n_cell_volume 413.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.01 0.0 0.2 1.0\n Yb Yb1 4 0.16 0.5 0.6 1.0\n Mg Mg2 4 0.19 0.5 0.08 1.0\n", + "cif_p1": "data_Yb2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 6.55\n_cell_length_c 9.41\n_cell_angle_alpha 68.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Mg\n_chemical_formula_sum 'Yb4 Mg2'\n_cell_volume 206.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.02 0.05 0.93 1.0\n Yb Yb1 1 0.7 0.4 0.12 1.0\n Yb Yb2 1 0.37 0.74 0.32 1.0\n Yb Yb3 1 0.35 0.7 0.73 1.0\n Mg Mg4 1 0.05 0.11 0.45 1.0\n Mg Mg5 1 0.67 0.34 0.61 1.0\n", + "zmatrix": "Yb\nYb 1 7.3\nYb 2 3.8 1 51\nYb 3 3.8 1 41 2 -150\nMg 2 3.5 3 60 1 28\nMg 5 3.1 1 51 3 52", + "mbid": "mb-log-kvrh-09308", + "atom_sequences": "Yb Yb Yb Yb Mg Mg", + "atom_sequences_plusplus": "Yb Yb Yb Yb Mg Mg 3.79 6.55 9.41 68 90 106", + "crystal_text_llm": "3.8 6.6 9.4\n68 90 106\nYb\n0.02 0.05 0.93\nYb\n0.70 0.40 0.12\nYb\n0.37 0.74 0.32\nYb\n0.35 0.70 0.73\nMg\n0.05 0.11 0.45\nMg\n0.67 0.34 0.61", + "slices": "Yb Yb Yb Yb Mg Mg 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - - + 0 2 o - + 0 1 - - + 0 1 - o + 0 1 o o + 0 5 - o o 0 5 o o o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o - 1 3 + o - 1 2 o o o 1 2 o - o 1 2 + o o 1 1 + o o 2 5 - o o 2 5 o o o 2 4 o + o 2 4 o o o 2 4 + + o 2 2 + o o 2 3 o o o 3 5 - o o 3 5 o + o 3 5 o o o 3 4 o + o 3 4 + + o 3 3 + o o 4 5 - o o 4 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Te]1[Te][Dy][Te][Dy][Te][Dy][Te]1.[Dy]\nTe (2c) [Dy][Te][Dy]1([Te][Dy])([Te][Dy])[Te][Dy][Te]1\nDy (2c) [Te]1[Te][Te][Te]1.[Te][Dy]([Te])([Te])([Te])[Te]", + "composition": "Dy2Te4", + "cif_symmetrized": "data_DyTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DyTe2\n_chemical_formula_sum 'Dy2 Te4'\n_cell_volume 175.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_DyTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTe2\n_chemical_formula_sum 'Dy2 Te4'\n_cell_volume 175.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.75 0.75 0.73 1.0\n Dy Dy1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.75 0.37 1.0\n Te Te3 1 0.25 0.25 0.63 1.0\n Te Te4 1 0.75 0.25 0.0 1.0\n Te Te5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 5.1\nTe 1 3.2 2 38\nTe 2 3.2 1 38 3 180\nTe 2 3.3 3 75 4 -150\nTe 5 3.1 2 61 3 -81", + "mbid": "mb-log-kvrh-09315", + "atom_sequences": "Dy Dy Te Te Te Te", + "atom_sequences_plusplus": "Dy Dy Te Te Te Te 4.44 4.44 8.89 90 90 90", + "crystal_text_llm": "4.4 4.4 8.9\n90 90 90\nDy\n0.75 0.75 0.73\nDy\n0.25 0.25 0.27\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00", + "slices": "Dy Dy Te Te Te Te 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "C2/c\nMn (2d) [P][Mn]([P])([P])([P])([P])[P]\nMn (2e) [P][Mn]([P])([P])([P])([P])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([P])[P]\nP (4f) [P][P]([Mn])([P])[P]", + "composition": "Mn4P16", + "cif_symmetrized": "data_MnP4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.12\n_cell_length_b 10.59\n_cell_length_c 11.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn8 P32'\n_cell_volume 599.44\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.1 0.25 1.0\n Mn Mn1 4 0.25 0.25 0.5 1.0\n P P2 8 0.05 0.91 0.55 1.0\n P P3 8 0.06 0.4 0.03 1.0\n P P4 8 0.2 0.25 0.71 1.0\n P P5 8 0.2 0.44 0.22 1.0\n", + "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.88\n_cell_length_c 11.08\n_cell_angle_alpha 88.77\n_cell_angle_beta 92.82\n_cell_angle_gamma 115.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn4 P16'\n_cell_volume 299.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.0 1.0\n Mn Mn1 1 0.1 0.19 0.25 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.9 0.81 0.75 1.0\n P P4 1 0.05 0.5 0.79 1.0\n P P5 1 0.24 0.88 0.28 1.0\n P P6 1 0.34 0.8 0.47 1.0\n P P7 1 0.05 0.18 0.45 1.0\n P P8 1 0.14 0.18 0.05 1.0\n P P9 1 0.46 0.8 0.03 1.0\n P P10 1 0.45 0.5 0.71 1.0\n P P11 1 0.64 0.88 0.22 1.0\n P P12 1 0.36 0.12 0.78 1.0\n P P13 1 0.55 0.5 0.29 1.0\n P P14 1 0.54 0.2 0.97 1.0\n P P15 1 0.86 0.82 0.95 1.0\n P P16 1 0.95 0.82 0.55 1.0\n P P17 1 0.66 0.2 0.53 1.0\n P P18 1 0.76 0.12 0.72 1.0\n P P19 1 0.95 0.5 0.21 1.0\n", + "zmatrix": "Mn\nMn 1 3.4\nMn 2 3.4 1 123\nMn 3 3.4 2 180 1 136\nP 4 4.0 3 66 2 -46\nP 1 3.7 3 38 2 152\nP 3 2.2 6 32 5 -29\nP 3 2.3 2 42 7 92\nP 1 2.3 2 42 8 -178\nP 1 2.2 6 59 9 -85\nP 5 2.2 4 29 3 33\nP 6 2.2 10 44 7 33\nP 11 2.2 5 94 3 -115\nP 12 2.2 2 32 3 46\nP 13 2.2 11 102 4 47\nP 4 2.3 15 53 11 127\nP 3 2.3 4 42 11 178\nP 3 2.2 8 88 13 59\nP 13 2.2 18 44 15 -33\nP 14 2.2 12 94 18 -93", + "mbid": "mb-log-kvrh-09365", + "atom_sequences": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P 5.12 5.88 11.08 88 92 115", + "crystal_text_llm": "5.1 5.9 11.1\n88 92 115\nMn\n0.00 0.50 0.00\nMn\n0.10 0.19 0.25\nMn\n0.50 0.50 0.50\nMn\n0.90 0.81 0.75\nP\n0.05 0.50 0.79\nP\n0.24 0.88 0.28\nP\n0.34 0.80 0.47\nP\n0.05 0.18 0.45\nP\n0.14 0.18 0.05\nP\n0.46 0.80 0.03\nP\n0.45 0.50 0.71\nP\n0.64 0.88 0.22\nP\n0.36 0.12 0.78\nP\n0.55 0.50 0.29\nP\n0.54 0.20 0.97\nP\n0.86 0.82 0.95\nP\n0.95 0.82 0.55\nP\n0.66 0.20 0.53\nP\n0.76 0.12 0.72\nP\n0.95 0.50 0.21", + "slices": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P 0 14 - o - 0 19 - o o 0 15 - o - 0 8 o o o 0 4 o o - 0 9 o o o 1 11 - - o 1 7 o o o 1 19 - o o 1 8 o o o 1 5 o - o 1 13 o o o 2 7 o o o 2 6 o o o 2 10 o o o 2 13 o o o 2 17 o o o 2 16 o o o 3 10 o o o 3 18 o + o 3 15 o o o 3 4 + o o 3 16 o o o 3 12 + + o 4 18 - o o 4 10 o o o 5 19 - o o 5 6 o o o 5 11 o o o 6 16 - o o 6 17 o + o 7 17 - o o 7 16 - - o 8 15 - - - 8 14 o o - 9 14 o + - 9 15 o o - 9 11 o o o 10 12 o o o 11 13 o o o 12 18 o o o 12 14 o o o 13 19 o o o 17 18 o o o " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Nb]1[Nb]2[Nb]1[N]12[Nb]2[Nb]1[Nb]2\nNb (2c) [N][Nb]([N])([N])([N])([N])[N]", + "composition": "N2Nb2", + "cif_symmetrized": "data_NbN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbN\n_chemical_formula_sum 'Nb2 N2'\n_cell_volume 43.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.33 0.67 0.25 1.0\n N N1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NbN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbN\n_chemical_formula_sum 'Nb2 N2'\n_cell_volume 43.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.67 0.33 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nN 1 2.2 2 42\nN 2 2.2 3 78 1 137", + "mbid": "mb-log-kvrh-09384", + "atom_sequences": "Nb Nb N N", + "atom_sequences_plusplus": "Nb Nb N N 3.0 3.0 5.62 90 90 120", + "crystal_text_llm": "3.0 3.0 5.6\n90 90 120\nNb\n0.67 0.33 0.75\nNb\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", + "slices": "Nb Nb N N 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "P1\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li][Fe]O[W].[Li]\nLi (1a) [Li][O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nO (1a) [Li][W]O[Li].[W]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]O[W].[Li]\nO (1a) [W]O[W].[Li]", + "composition": "FeLi4O12W3", + "cif_symmetrized": "data_Li4Fe(WO4)3\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.19\n_cell_length_b 5.49\n_cell_length_c 7.53\n_cell_angle_alpha 94.23\n_cell_angle_beta 90.25\n_cell_angle_gamma 90.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe(WO4)3\n_chemical_formula_sum 'Li4 Fe1 W3 O12'\n_cell_volume 213.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.51 0.26 1.0\n Li Li1 1 0.49 0.08 0.7 1.0\n Li Li2 1 0.5 0.08 0.23 1.0\n Li Li3 1 1.0 0.55 0.7 1.0\n Fe Fe4 1 0.5 0.51 0.5 1.0\n W W5 1 0.0 1.0 0.5 1.0\n W W6 1 0.5 0.5 1.0 1.0\n W W7 1 1.0 1.0 1.0 1.0\n O O8 1 0.12 0.99 0.25 1.0\n O O9 1 0.19 0.68 0.94 1.0\n O O10 1 0.19 0.29 0.56 1.0\n O O11 1 0.3 0.81 0.56 1.0\n O O12 1 0.32 0.18 0.94 1.0\n O O13 1 0.38 0.48 0.24 1.0\n O O14 1 0.62 0.49 0.76 1.0\n O O15 1 0.68 0.81 0.07 1.0\n O O16 1 0.7 0.18 0.45 1.0\n O O17 1 0.8 0.31 0.07 1.0\n O O18 1 0.82 0.69 0.45 1.0\n O O19 1 0.88 1.0 0.75 1.0\n", + "cif_p1": "data_Li4Fe(WO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 10.96\n_cell_length_c 9.64\n_cell_angle_alpha 28.26\n_cell_angle_beta 51.18\n_cell_angle_gamma 56.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe(WO4)3\n_chemical_formula_sum 'Li4 Fe1 W3 O12'\n_cell_volume 213.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.3 1.0\n Li Li1 1 0.31 0.5 0.27 1.0\n Li Li2 1 0.76 0.0 0.74 1.0\n Li Li3 1 0.78 0.49 0.81 1.0\n Fe Fe4 1 0.01 0.5 1.0 1.0\n W W5 1 0.99 1.0 0.01 1.0\n W W6 1 0.49 0.0 0.5 1.0\n W W7 1 0.5 0.5 0.5 1.0\n O O8 1 0.37 0.3 0.14 1.0\n O O9 1 0.24 0.12 0.64 1.0\n O O10 1 0.13 0.32 0.74 1.0\n O O11 1 0.85 0.19 0.24 1.0\n O O12 1 0.38 0.8 0.13 1.0\n O O13 1 0.73 0.38 0.37 1.0\n O O14 1 0.25 0.62 0.62 1.0\n O O15 1 0.62 0.19 0.87 1.0\n O O16 1 0.14 0.82 0.73 1.0\n O O17 1 0.87 0.68 0.25 1.0\n O O18 1 0.75 0.88 0.37 1.0\n O O19 1 0.63 0.7 0.85 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nLi 2 3.5 1 92\nLi 1 3.9 3 63 2 -178\nFe 1 3.0 4 57 2 83\nW 1 3.2 4 58 5 -161\nW 2 3.3 3 61 5 -152\nW 2 3.0 3 59 1 1\nO 7 1.9 2 70 3 -160\nO 7 2.0 2 35 9 -127\nO 8 2.0 2 55 10 -50\nO 7 1.9 9 89 10 -93\nO 8 2.0 2 53 11 -117\nO 8 1.9 3 35 2 -50\nO 8 1.9 1 30 5 10\nO 8 1.9 15 93 14 -130\nO 5 2.0 1 49 15 153\nO 8 1.9 6 20 14 31\nO 6 1.9 4 32 1 45\nO 4 2.3 19 78 17 -59", + "mbid": "mb-log-kvrh-09388", + "atom_sequences": "Li Li Li Li Fe W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Fe W W W O O O O O O O O O O O O 5.49 10.96 9.64 28 51 56", + "crystal_text_llm": "5.5 11.0 9.6\n28 51 56\nLi\n0.25 1.00 0.30\nLi\n0.31 0.50 0.27\nLi\n0.76 0.00 0.74\nLi\n0.78 0.49 0.81\nFe\n0.01 0.50 1.00\nW\n0.99 1.00 0.01\nW\n0.49 0.00 0.50\nW\n0.50 0.50 0.50\nO\n0.37 0.30 0.14\nO\n0.24 0.12 0.64\nO\n0.13 0.32 0.74\nO\n0.85 0.19 0.24\nO\n0.38 0.80 0.13\nO\n0.73 0.38 0.37\nO\n0.25 0.62 0.62\nO\n0.62 0.19 0.87\nO\n0.14 0.82 0.73\nO\n0.87 0.68 0.25\nO\n0.75 0.88 0.37\nO\n0.63 0.70 0.85", + "slices": "Li Li Li Li Fe W W W O O O O O O O O O O O O 0 14 o o o 0 16 o o o 0 11 - + o 0 15 o + - 0 8 o + o 1 9 o o o 1 10 o o o 1 17 - o o 1 13 o o o 1 19 o o - 1 12 o o o 2 12 o - + 2 13 o o o 2 16 + - o 3 8 o o + 3 18 o o o 3 19 o o o 3 10 + o o 3 11 o o + 3 14 + o o 4 11 - o + 4 13 - o + 4 19 - o o 4 8 o o + 4 14 o o o 4 16 o o o 5 17 o o o 5 18 o o o 5 15 o + - 5 12 + o o 5 9 + + - 5 10 + + - 6 16 o - o 6 8 o o o 6 9 o o o 6 18 o - o 6 19 o - o 6 11 o o o 7 10 o o o 7 12 o o o 7 14 o o o 7 13 o o o 7 15 o o o 7 17 o o o " + }, + { + "local_env": "P6_3/mcm\nNb (2b) I[Nb](I)(I)(I)(I)I\nI (6g) [Nb][Nb]I", + "composition": "I6Nb2", + "cif_symmetrized": "data_NbI3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural NbI3\n_chemical_formula_sum 'Nb2 I6'\n_cell_volume 362.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n I I1 6 0.0 0.29 0.25 1.0\n", + "cif_p1": "data_NbI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI3\n_chemical_formula_sum 'Nb2 I6'\n_cell_volume 362.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.5 1.0\n I I2 1 0.71 0.0 0.75 1.0\n I I3 1 0.0 0.29 0.25 1.0\n I I4 1 0.29 0.0 0.25 1.0\n I I5 1 0.0 0.71 0.75 1.0\n I I6 1 0.71 0.71 0.25 1.0\n I I7 1 0.29 0.29 0.75 1.0\n", + "zmatrix": "Nb\nNb 1 3.4\nI 2 5.8 1 107\nI 2 2.8 1 53 3 120\nI 2 2.8 1 53 4 -120\nI 4 4.7 2 98 1 -180\nI 5 4.9 4 66 2 -124\nI 2 2.8 5 92 4 -92", + "mbid": "mb-log-kvrh-09399", + "atom_sequences": "Nb Nb I I I I I I", + "atom_sequences_plusplus": "Nb Nb I I I I I I 7.86 7.86 6.78 90 90 120", + "crystal_text_llm": "7.9 7.9 6.8\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.50\nI\n0.71 0.00 0.75\nI\n0.00 0.29 0.25\nI\n0.29 0.00 0.25\nI\n0.00 0.71 0.75\nI\n0.71 0.71 0.25\nI\n0.29 0.29 0.75", + "slices": "Nb Nb I I I I I I 0 6 - - o 0 2 - o - 0 3 o o o 0 5 o - - 0 7 o o - 0 4 o o o 1 6 - - o 1 3 o o o 1 2 - o o 1 5 o - o 1 4 o o o 1 7 o o o " + }, + { + "local_env": "Pm-3m\nZn (1a) [Mn]1234[Mn]567[Mn]891[Zn]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@]812\nMn (3c) [C][Mn][C]", + "composition": "CMn3Zn", + "cif_symmetrized": "data_Mn3ZnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3ZnC\n_chemical_formula_sum 'Mn3 Zn1 C1'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3ZnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3ZnC\n_chemical_formula_sum 'Mn3 Zn1 C1'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nZn 2 2.7 1 60 3 71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09403", + "atom_sequences": "Mn Mn Mn Zn C", + "atom_sequences_plusplus": "Mn Mn Mn Zn C 3.88 3.88 3.88 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Zn C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "I-4\nCu (1a) [O][Cu]([O])([O])[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Cu]", + "composition": "CuO4P", + "cif_symmetrized": "data_CuPO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu2 P2 O8'\n_cell_volume 154.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.75 1.0\n O O2 8 0.14 0.3 0.91 1.0\n", + "cif_p1": "data_CuPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 4.65\n_cell_length_c 5.42\n_cell_angle_alpha 54.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 54.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu1 P1 O4'\n_cell_volume 77.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.5 0.75 1.0\n O O2 1 0.22 0.18 0.05 1.0\n O O3 1 0.95 0.82 0.39 1.0\n O O4 1 0.61 0.18 0.77 1.0\n O O5 1 0.23 0.82 0.78 1.0\n", + "zmatrix": "Cu\nP 1 6.2\nO 1 1.9 2 38\nO 2 4.9 3 92 1 179\nO 2 1.6 4 48 3 54\nO 2 1.6 5 107 4 -31", + "mbid": "mb-log-kvrh-09409", + "atom_sequences": "Cu P O O O O", + "atom_sequences_plusplus": "Cu P O O O O 5.42 4.65 5.42 54 90 54", + "crystal_text_llm": "5.4 4.6 5.4\n54 90 54\nCu\n0.00 0.00 0.00\nP\n0.25 0.50 0.75\nO\n0.22 0.18 0.05\nO\n0.95 0.82 0.39\nO\n0.61 0.18 0.77\nO\n0.23 0.82 0.78", + "slices": "Cu P O O O O 0 3 - - o 0 4 - o - 0 5 o - - 0 2 o o o 1 2 o o + 1 3 - o o 1 4 o o o 1 5 o o o " + }, + { + "local_env": "P-3m1\nCu (2c) [Li][Cu@]12P3[Cu]4562P1[Cu@]5(P6[Cu@@]34[Li])[Li]\nCu (2d) [Li][Cu]1234[Cu]5P6[Cu]3[P@@]34[Cu]1P([Cu]6)[Cu]P5[Cu]23\nLi (2d) [Li][P]12[Cu]3[Cu]4562[Cu]1[P]5([Cu]6[P]34[Li])[Li].[Li][P]\nP (2d) [Li][P][Cu]1[Cu@]2([Li])[Cu][Cu@]3([Cu]2[Cu@]1([Li])[Cu]3)[Li]", + "composition": "Cu4Li2P2", + "cif_symmetrized": "data_LiCu2P\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiCu2P\n_chemical_formula_sum 'Li2 Cu4 P2'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.91 1.0\n Cu Cu1 2 0.0 0.0 0.27 1.0\n Cu Cu2 2 0.33 0.67 0.56 1.0\n P P3 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_LiCu2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCu2P\n_chemical_formula_sum 'Li2 Cu4 P2'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.91 1.0\n Li Li1 1 0.67 0.33 0.09 1.0\n Cu Cu4 1 0.67 0.33 0.44 1.0\n Cu Cu5 1 0.33 0.67 0.56 1.0\n Cu Cu6 1 0.0 0.0 0.73 1.0\n Cu Cu7 1 0.0 0.0 0.27 1.0\n P P2 1 0.33 0.67 0.25 1.0\n P P3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 6.5\nCu 2 2.6 1 21\nCu 3 2.5 1 34 2 0\nCu 4 2.6 1 63 3 60\nCu 3 2.6 2 63 4 60\nP 6 2.3 4 47 2 -48\nP 5 2.3 3 47 1 -48", + "mbid": "mb-log-kvrh-09413", + "atom_sequences": "Li Li Cu Cu Cu Cu P P", + "atom_sequences_plusplus": "Li Li Cu Cu Cu Cu P P 4.03 4.03 7.48 90 90 120", + "crystal_text_llm": "4.0 4.0 7.5\n90 90 119\nLi\n0.33 0.67 0.91\nLi\n0.67 0.33 0.09\nCu\n0.67 0.33 0.44\nCu\n0.33 0.67 0.56\nCu\n0.00 0.00 0.73\nCu\n0.00 0.00 0.27\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Cu Cu Cu Cu P P 0 7 - o o 0 7 o o o 0 7 o + o 0 1 - o + 0 1 o o + 0 1 o + + 0 4 o + o 0 4 o o o 0 4 + + o 0 3 o o o 0 6 o o + 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 o - o 1 6 + o o 1 7 o o - 1 2 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 6 o o o 2 6 o - o 2 6 + o o 2 3 o o o 2 3 o - o 2 3 + o o 2 7 o o o 3 7 - o o 3 7 o o o 3 7 o + o 3 4 o + o 3 4 o o o 3 4 + + o 3 6 o o o 4 7 - o o 4 7 - - o 4 7 o o o 5 6 - - o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "Amm2\nLi (1a) [Li][Cd]1([Mg][Mg][Cd]2[Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg]1.[Li][Mg][Mg][Mg][Li].[Mg].[Mg].[Mg]\nMg (1b) [Mg][Mg][Cd]1[Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg]1)[Mg].[Mg]\nCd (1b) [Mg][Mg][Mg][Cd]([Mg])([Mg])([Li])[Li].[Mg][Mg][Mg].[Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Cd].[Mg].[Mg].[Cd]\nMg (2e) [Mg]1[Mg][Mg]1.[Li][Cd]([Mg])([Mg])[Li].[Mg][Mg][Mg][Mg].[Cd]", + "composition": "CdLiMg6", + "cif_symmetrized": "data_LiMg6Cd\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.12\n_cell_length_b 6.31\n_cell_length_c 10.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Cd\n_chemical_formula_sum 'Li2 Mg12 Cd2'\n_cell_volume 351.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.17 1.0\n Mg Mg1 4 0.0 0.25 0.42 1.0\n Mg Mg2 4 0.5 0.25 0.08 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.83 1.0\n Cd Cd5 2 0.5 0.0 0.33 1.0\n", + "cif_p1": "data_LiMg6Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Cd\n_chemical_formula_sum 'Li1 Mg6 Cd1'\n_cell_volume 175.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cd Cd7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Li\nMg 1 3.2\nMg 1 3.1 2 120\nMg 2 3.1 3 30 1 -180\nMg 1 3.1 4 60 2 -71\nMg 3 3.1 5 90 1 -135\nMg 5 3.1 4 60 3 55\nCd 5 3.1 1 60 3 -55", + "mbid": "mb-log-kvrh-09431", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Cd", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Cd 6.29 6.29 5.12 90 90 119", + "crystal_text_llm": "6.3 6.3 5.1\n90 90 119\nLi\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75", + "slices": "Li Mg Mg Mg Mg Mg Mg Cd 0 5 - o - 0 5 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o - o 0 2 - o o 0 2 o o o 0 7 o o - 0 7 o o o 0 4 o o - 0 4 o o o 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + - 1 7 o + o 1 4 o o - 1 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 5 - o o 4 5 o + o 4 7 o + o 4 7 o o o 4 6 - o o 4 6 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o - o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "I4_1/amd\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li][Cr]O[Cr].[Li][Cr][Li]", + "composition": "Cr2Li2O4", + "cif_symmetrized": "data_LiCrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li4 Cr4 O8'\n_cell_volume 144.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Cr Cr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 5.25\n_cell_angle_alpha 134.56\n_cell_angle_beta 134.56\n_cell_angle_gamma 66.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li2 Cr2 O4'\n_cell_volume 72.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nCr 1 3.0 2 95\nCr 1 2.9 3 61 2 -54\nO 4 2.0 3 43 1 126\nO 3 2.0 4 43 1 54\nO 4 2.0 2 43 6 180\nO 2 2.4 7 95 6 -180", + "mbid": "mb-log-kvrh-09448", + "atom_sequences": "Li Li Cr Cr O O O O", + "atom_sequences_plusplus": "Li Li Cr Cr O O O O 5.25 5.25 5.25 134 134 66", + "crystal_text_llm": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nCr\n0.00 0.00 0.00\nCr\n0.75 0.25 0.50\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", + "slices": "Li Li Cr Cr O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 7 - - o 2 4 - o - 2 4 o o o 2 6 - o o 2 6 - - - 2 5 o o o 3 5 o o o 3 5 + o + 3 4 o o o 3 7 o o + 3 7 o - o 3 6 o o o " + }, + { + "local_env": "I4/mmm\nN (1a) [Hf][N]1([Hf])[Hf]2[Hf][Hf]1[Hf]2\nHf (2c) [N][Hf]([N])([N])[N]\nN (2d) [Hf]1[Hf][N]2([Hf]1)[Hf][Hf][Hf]2\nHf (2e) [N][Hf]([N])([N])([N])[N]", + "composition": "Hf4N3", + "cif_symmetrized": "data_Hf4N3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf4N3\n_chemical_formula_sum 'Hf8 N6'\n_cell_volume 187.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.0 0.24 1.0\n Hf Hf1 4 0.0 0.5 0.0 1.0\n N N2 4 0.0 0.5 0.25 1.0\n N N3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf4N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 8.49\n_cell_length_c 5.57\n_cell_angle_alpha 29.16\n_cell_angle_beta 54.9\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf4N3\n_chemical_formula_sum 'Hf4 N3'\n_cell_volume 93.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.99 1.0 0.02 1.0\n Hf Hf1 1 0.25 0.5 0.0 1.0\n Hf Hf2 1 0.75 0.5 0.0 1.0\n Hf Hf3 1 0.51 0.0 0.98 1.0\n N N4 1 1.0 0.5 0.5 1.0\n N N5 1 0.5 0.5 0.5 1.0\n N N6 1 0.75 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 8.5\nHf 2 3.2 1 20\nHf 2 3.1 3 59 1 -70\nN 1 2.3 3 34 4 33\nN 4 2.3 3 46 5 35\nN 4 2.2 2 46 3 -55", + "mbid": "mb-log-kvrh-09449", + "atom_sequences": "Hf Hf Hf Hf N N N", + "atom_sequences_plusplus": "Hf Hf Hf Hf N N N 6.41 8.49 5.57 29 54 41", + "crystal_text_llm": "6.4 8.5 5.6\n29 54 41\nHf\n0.99 1.00 0.02\nHf\n0.25 0.50 0.00\nHf\n0.75 0.50 0.00\nHf\n0.51 0.00 0.98\nN\n1.00 0.50 0.50\nN\n0.50 0.50 0.50\nN\n0.75 0.00 0.50", + "slices": "Hf Hf Hf Hf N N N 0 4 o o o 0 4 o + - 0 5 o + - 0 5 + o o 0 6 o + o 1 6 - + - 1 6 o o o 1 4 - o o 1 5 o o - 2 6 o o o 2 6 o + - 2 5 o o o 2 4 o o - 3 5 o - + 3 5 o o o 3 4 - o o 3 4 o - + 3 6 o o o " + }, + { + "local_env": "P6_3/mmc\nCs (2c) [Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs]", + "composition": "Cs2", + "cif_symmetrized": "data_Cs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs2\n_cell_volume 234.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs2\n_cell_volume 234.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.33 0.67 0.25 1.0\n Cs Cs1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.5", + "mbid": "mb-log-kvrh-09459", + "atom_sequences": "Cs Cs", + "atom_sequences_plusplus": "Cs Cs 5.51 5.51 8.89 90 90 120", + "crystal_text_llm": "5.5 5.5 8.9\n90 90 119\nCs\n0.33 0.67 0.25\nCs\n0.67 0.33 0.75", + "slices": "Cs Cs 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": null, + "composition": "Mo3S2Se4Te2W", + "cif_symmetrized": "data_Te2Mo3W(Se2S)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 38.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural Te2Mo3W(Se2S)2\n_chemical_formula_sum 'Te2 Mo3 W1 Se4 S2'\n_cell_volume 369.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.33 0.67 0.23 1.0\n Te Te1 1 0.33 0.67 0.33 1.0\n Mo Mo2 1 0.33 0.67 0.09 1.0\n Mo Mo3 1 0.33 0.67 0.47 1.0\n Mo Mo4 1 0.67 0.33 0.28 1.0\n W W5 1 0.67 0.33 0.66 1.0\n Se Se6 1 0.67 0.33 0.05 1.0\n Se Se7 1 0.67 0.33 0.14 1.0\n Se Se8 1 0.67 0.33 0.43 1.0\n Se Se9 1 0.67 0.33 0.51 1.0\n S S10 1 0.33 0.67 0.62 1.0\n S S11 1 0.33 0.67 0.7 1.0\n", + "cif_p1": "data_Te2Mo3W(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 38.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Mo3W(Se2S)2\n_chemical_formula_sum 'Te2 Mo3 W1 Se4 S2'\n_cell_volume 369.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.33 0.67 0.33 1.0\n Te Te1 1 0.33 0.67 0.23 1.0\n Mo Mo2 1 0.33 0.67 0.09 1.0\n Mo Mo3 1 0.33 0.67 0.47 1.0\n Mo Mo4 1 0.67 0.33 0.28 1.0\n W W5 1 0.67 0.33 0.66 1.0\n Se Se6 1 0.67 0.33 0.05 1.0\n Se Se7 1 0.67 0.33 0.43 1.0\n Se Se8 1 0.67 0.33 0.14 1.0\n Se Se9 1 0.67 0.33 0.51 1.0\n S S10 1 0.33 0.67 0.7 1.0\n S S11 1 0.33 0.67 0.62 1.0\n", + "zmatrix": "Te\nTe 1 3.8\nMo 2 5.3 1 180\nMo 1 5.3 2 180 3 0\nMo 2 2.7 1 45 4 0\nW 4 7.4 1 165 5 0\nSe 3 2.5 2 131 5 0\nSe 4 2.6 1 49 5 0\nSe 3 2.6 7 82 2 0\nSe 4 2.6 8 82 6 0\nS 6 2.5 10 128 4 0\nS 6 2.5 11 77 10 0", + "mbid": "mb-log-kvrh-09466", + "atom_sequences": "Te Te Mo Mo Mo W Se Se Se Se S S", + "atom_sequences_plusplus": "Te Te Mo Mo Mo W Se Se Se Se S S 3.34 3.34 38.18 90 90 120", + "crystal_text_llm": "3.3 3.3 38.2\n89 90 119\nTe\n0.33 0.67 0.33\nTe\n0.33 0.67 0.23\nMo\n0.33 0.67 0.09\nMo\n0.33 0.67 0.47\nMo\n0.67 0.33 0.28\nW\n0.67 0.33 0.66\nSe\n0.67 0.33 0.05\nSe\n0.67 0.33 0.43\nSe\n0.67 0.33 0.14\nSe\n0.67 0.33 0.51\nS\n0.33 0.67 0.70\nS\n0.33 0.67 0.62", + "slices": "Te Te Mo Mo Mo W Se Se Se Se S S 0 4 - o o 0 4 o + o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 - o o 1 4 o + o 1 4 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 8 - o o 2 8 o o o 2 8 o + o 3 7 - o o 3 7 o o o 3 7 o + o 3 9 - o o 3 9 o o o 3 9 o + o 5 11 o o o 5 11 o - o 5 11 + o o 5 10 o o o 5 10 o - o 5 10 + o o " + }, + { + "local_env": "C2/m\nO (1b) [Ti][Ti]O[Ti][Ti]\nTi (1c) [O][Ti]([O])([O])[O]\nO (2i) O1[Ti][Ti]2[Ti][Ti]1[Ti]2\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nO (2i) [Ti][Ti][Ti]1[Ti]O[Ti]1", + "composition": "O5Ti5", + "cif_symmetrized": "data_TiO\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.34\n_cell_length_b 4.17\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti10 O10'\n_cell_volume 217.59\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.15 0.5 0.33 1.0\n Ti Ti1 4 0.16 0.5 0.83 1.0\n Ti Ti2 2 0.0 0.0 0.5 1.0\n O O3 4 0.17 0.0 0.34 1.0\n O O4 4 0.17 0.0 0.83 1.0\n O O5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 105.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti5 O5'\n_cell_volume 108.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti5 1 0.65 0.3 0.33 1.0\n Ti Ti6 1 0.35 0.7 0.67 1.0\n Ti Ti7 1 0.66 0.33 0.83 1.0\n Ti Ti8 1 0.34 0.67 0.17 1.0\n Ti Ti9 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.83 0.66 0.17 1.0\n O O2 1 0.17 0.34 0.83 1.0\n O O3 1 0.83 0.66 0.66 1.0\n O O4 1 0.17 0.34 0.34 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nTi 1 2.9 2 60\nTi 2 2.9 1 60 3 180\nTi 1 2.9 3 61 2 -73\nO 1 2.0 5 94 4 -91\nO 4 2.1 1 45 6 -89\nO 3 2.1 5 46 2 52\nO 3 2.1 2 44 1 55\nO 5 2.1 4 1 1 93", + "mbid": "mb-log-kvrh-09473", + "atom_sequences": "Ti Ti Ti Ti Ti O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti O O O O O 4.17 5.12 5.85 105 90 114", + "crystal_text_llm": "4.2 5.1 5.8\n105 90 114\nTi\n0.65 0.30 0.33\nTi\n0.35 0.70 0.67\nTi\n0.66 0.33 0.83\nTi\n0.34 0.67 0.17\nTi\n0.00 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.83 0.66 0.17\nO\n0.17 0.34 0.83\nO\n0.83 0.66 0.66\nO\n0.17 0.34 0.34", + "slices": "Ti Ti Ti Ti Ti O O O O O 0 5 o o o 0 6 o o o 0 9 o o o 0 9 + o o 0 8 o o o 1 8 - o o 1 8 o o o 1 9 o o o 1 7 o o o 1 5 o + + 2 5 o o + 2 8 o o o 2 7 o o o 2 7 + o o 2 6 o o + 3 6 - o o 3 6 o o o 3 7 o o - 3 9 o o o 3 5 o + o 4 6 - - o 4 8 - - o 4 9 o o o 4 7 o o o " + }, + { + "local_env": "P6_3/mmc\nMg (2b) [Hg][Mg][Hg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Hg]\nHg (2c) [Mg][Mg][Mg][Hg]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Hg]1=[Mg][Hg](=[Mg][Hg](=[Mg]1)[Mg])[Mg].[Mg][Mg][Hg]", + "composition": "Hg2Mg6", + "cif_symmetrized": "data_Mg3Hg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg3Hg\n_chemical_formula_sum 'Mg6 Hg2'\n_cell_volume 179.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.92 1.0\n Mg Mg1 2 0.0 0.0 0.25 1.0\n Hg Hg2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Hg\n_chemical_formula_sum 'Mg6 Hg2'\n_cell_volume 179.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.92 1.0\n Mg Mg1 1 0.67 0.33 0.42 1.0\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Hg Hg6 1 0.67 0.33 0.75 1.0\n Hg Hg7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 98\nMg 1 3.2 2 51 3 48\nMg 1 3.0 2 33 4 -99\nMg 2 3.0 3 62 5 -127\nHg 4 2.8 2 45 5 -91\nHg 3 2.8 5 45 2 -91", + "mbid": "mb-log-kvrh-09477", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Hg Hg 4.9 4.9 8.64 90 90 120", + "crystal_text_llm": "4.9 4.9 8.6\n90 90 120\nMg\n0.33 0.67 0.92\nMg\n0.67 0.33 0.42\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nHg\n0.67 0.33 0.75\nHg\n0.33 0.67 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Hg Hg 0 6 - o o 0 6 o o o 0 6 o + o 0 5 - o + 0 5 o o + 0 5 o + + 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 0 7 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 7 o o o 1 7 o - o 1 7 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 1 6 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 6 - o o 3 6 - - o 3 6 o o o 4 6 - o o 4 6 o o o 4 6 o + o 4 7 o o o 5 7 o o o 5 7 o - o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3Rb", + "cif_symmetrized": "data_RbIrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbIrO3\n_chemical_formula_sum 'Rb1 Ir1 O3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbIrO3\n_chemical_formula_sum 'Rb1 Ir1 O3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Rb\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-09479", + "atom_sequences": "Rb Ir O O O", + "atom_sequences_plusplus": "Rb Ir O O O 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Rb Ir O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nOs (1a) [N][Os]([N])([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (3d) [Os][N][Os]", + "composition": "LaN3Os", + "cif_symmetrized": "data_LaOsN3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n N N2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LaOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.0 1.0\n N N3 1 0.0 0.5 0.0 1.0\n N N4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "La\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 -120\nN 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-09484", + "atom_sequences": "La Os N N N", + "atom_sequences_plusplus": "La Os N N N 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nLa\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.00\nN\n0.00 0.50 0.00\nN\n0.00 0.00 0.50", + "slices": "La Os N N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "R-3m\nSc (1a) [O][Sc][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Sc]O[Y].[Y][Y]", + "composition": "O2ScY", + "cif_symmetrized": "data_YScO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 18.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YScO2\n_chemical_formula_sum 'Y3 Sc3 O6'\n_cell_volume 204.92\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 -0.0 -0.0 0.5 1.0\n Sc Sc1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_YScO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 32.17\n_cell_angle_beta 32.17\n_cell_angle_gamma 32.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScO2\n_chemical_formula_sum 'Y1 Sc1 O2'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.5 0.5 1.0\n Sc Sc1 1 0.0 0.0 0.0 1.0\n O O2 1 0.11 0.11 0.11 1.0\n O O3 1 0.89 0.89 0.89 1.0\n", + "zmatrix": "Y\nSc 1 9.2\nO 2 2.0 1 0\nO 1 7.2 3 180 2 -90", + "mbid": "mb-log-kvrh-09493", + "atom_sequences": "Y Sc O O", + "atom_sequences_plusplus": "Y Sc O O 6.47 6.47 6.47 32 32 32", + "crystal_text_llm": "6.5 6.5 6.5\n32 32 32\nY\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.11 0.11 0.11\nO\n0.89 0.89 0.89", + "slices": "Y Sc O O 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 2 o o o " + }, + { + "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]([Na])[Na].[Na][La]", + "composition": "LaNaO2", + "cif_symmetrized": "data_NaLaO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 16.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na3 La3 O6'\n_cell_volume 197.75\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n La La1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_NaLaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.0\n_cell_length_c 3.68\n_cell_angle_alpha 107.86\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na1 La1 O2'\n_cell_volume 65.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.28 0.76 1.0\n O O3 1 0.24 0.72 0.24 1.0\n", + "zmatrix": "Na\nLa 1 3.5\nO 2 2.4 1 97\nO 2 2.4 1 83 3 -180", + "mbid": "mb-log-kvrh-09518", + "atom_sequences": "Na La O O", + "atom_sequences_plusplus": "Na La O O 3.68 6.0 3.68 107 60 107", + "crystal_text_llm": "3.7 6.0 3.7\n107 60 107\nNa\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nO\n0.76 0.28 0.76\nO\n0.24 0.72 0.24", + "slices": "Na La O O 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [Ti]1234[Ti@@]56[Cu@@]71[Ti]189%10[Cu]%11%12%134[Ti]4%1478[Cu@@]72[Ti]28%15%11[Cu@]35[Ti]3%128[Cu@@]61[Ti]159%13[Ti]472([Cu@]%10%141)[Cu@]%1535\nCu (2e) [Cu]12[Ti@]34[Cu]5[Cu]6782[Ti]291[Cu@@]1%10[Ti@]2([Cu]36)[Ti@@]%10([Cu]47)[Ti]5891\nTi (2e) [Cu]1[Cu]2[Cu]34[Cu]5[Ti]6782[Cu]([Ti]1([Cu]5)[Cu]6[Cu]37)[Cu]48", + "composition": "Cu3Ti2", + "cif_symmetrized": "data_Ti2Cu3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 14.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Cu3\n_chemical_formula_sum 'Ti4 Cu6'\n_cell_volume 138.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.4 1.0\n Cu Cu1 4 0.0 0.0 0.2 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Cu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 7.38\n_cell_angle_alpha 102.27\n_cell_angle_beta 102.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Cu3\n_chemical_formula_sum 'Ti2 Cu3'\n_cell_volume 69.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6 0.6 0.21 1.0\n Ti Ti1 1 0.4 0.4 0.79 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.8 0.8 0.59 1.0\n Cu Cu4 1 0.2 0.2 0.41 1.0\n", + "zmatrix": "Ti\nTi 1 4.6\nCu 1 2.7 2 95\nCu 2 2.6 1 29 3 180\nCu 4 2.6 1 60 2 0", + "mbid": "mb-log-kvrh-09532", + "atom_sequences": "Ti Ti Cu Cu Cu", + "atom_sequences_plusplus": "Ti Ti Cu Cu Cu 3.14 3.14 7.38 102 102 90", + "crystal_text_llm": "3.1 3.1 7.4\n102 102 90\nTi\n0.60 0.60 0.21\nTi\n0.40 0.40 0.79\nCu\n0.00 0.00 0.00\nCu\n0.80 0.80 0.59\nCu\n0.20 0.20 0.41", + "slices": "Ti Ti Cu Cu Cu 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 0 o + o 0 0 + o o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 3 - - - 2 2 o + o 2 2 + o o 2 4 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o " + }, + { + "local_env": "P1\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "Co2NiO6", + "cif_symmetrized": "data_Co2NiO6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.43\n_cell_length_b 2.81\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Co2NiO6\n_chemical_formula_sum 'Co4 Ni2 O12'\n_cell_volume 191.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.17 0.0 0.33 1.0\n Ni Ni1 2 0.0 0.5 0.0 1.0\n O O2 4 0.01 0.0 0.23 1.0\n O O3 4 0.15 0.5 0.11 1.0\n O O4 4 0.18 0.5 0.56 1.0\n", + "cif_p1": "data_Co2NiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 2.81\n_cell_length_c 5.64\n_cell_angle_alpha 89.66\n_cell_angle_beta 102.86\n_cell_angle_gamma 77.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2NiO6\n_chemical_formula_sum 'Co2 Ni1 O6'\n_cell_volume 95.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 1.0 1.0 1.0 1.0\n Co Co1 1 0.66 0.67 0.67 1.0\n Ni Ni2 1 0.33 0.33 0.33 1.0\n O O3 1 0.02 0.48 0.22 1.0\n O O4 1 0.35 0.82 0.56 1.0\n O O5 1 0.69 0.15 0.89 1.0\n O O6 1 0.31 0.84 0.1 1.0\n O O7 1 0.64 0.18 0.44 1.0\n O O8 1 0.98 0.51 0.77 1.0\n", + "zmatrix": "Co\nCo 1 2.8\nNi 2 2.8 1 179\nO 3 1.9 2 138 1 -153\nO 3 1.9 2 42 4 1\nO 2 1.9 5 98 1 98\nO 3 1.9 4 83 5 -82\nO 3 1.9 2 41 5 180\nO 1 1.9 2 42 6 80", + "mbid": "mb-log-kvrh-09537", + "atom_sequences": "Co Co Ni O O O O O O", + "atom_sequences_plusplus": "Co Co Ni O O O O O O 6.37 2.81 5.64 89 102 77", + "crystal_text_llm": "6.4 2.8 5.6\n89 102 77\nCo\n1.00 1.00 1.00\nCo\n0.66 0.67 0.67\nNi\n0.33 0.33 0.33\nO\n0.02 0.48 0.22\nO\n0.35 0.82 0.56\nO\n0.69 0.15 0.89\nO\n0.31 0.84 0.10\nO\n0.64 0.18 0.44\nO\n0.98 0.51 0.77", + "slices": "Co Co Ni O O O O O O 0 8 o o o 0 8 o + o 0 3 + o + 0 3 + + + 0 5 o + o 0 6 + o + 1 7 o o o 1 7 o + o 1 5 o o o 1 5 o + o 1 4 o o o 1 8 o o o 2 6 o - o 2 6 o o o 2 4 o - o 2 4 o o o 2 3 o o o 2 7 o o o " + }, + { + "local_env": "P-3m1\nZr (1a) [N][Zr]([N])([N])([N])([N])[N]\nNa (2d) [Na]N([Na])[Na].[Na][N][Na].[Na][N][Na]\nN (2d) [Na][Zr][N]([Zr][Na])([Zr])[Na]", + "composition": "N2Na2Zr", + "cif_symmetrized": "data_Na2ZrN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Na2ZrN2\n_chemical_formula_sum 'Na2 Zr1 N2'\n_cell_volume 86.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.33 0.67 0.71 1.0\n Zr Zr1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_Na2ZrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrN2\n_chemical_formula_sum 'Na2 Zr1 N2'\n_cell_volume 86.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.67 0.33 0.29 1.0\n Na Na1 1 0.33 0.67 0.71 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.87 1.0\n N N4 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Na\nNa 1 4.2\nZr 1 3.2 2 125\nN 2 2.4 1 99 3 141\nN 3 2.3 1 48 2 63", + "mbid": "mb-log-kvrh-09539", + "atom_sequences": "Na Na Zr N N", + "atom_sequences_plusplus": "Na Na Zr N N 3.36 3.36 8.89 90 90 120", + "crystal_text_llm": "3.4 3.4 8.9\n90 90 120\nNa\n0.67 0.33 0.29\nNa\n0.33 0.67 0.71\nZr\n0.00 0.00 0.00\nN\n0.67 0.33 0.87\nN\n0.33 0.67 0.13", + "slices": "Na Na Zr N N 0 4 o o o 0 4 o - o 0 4 + o o 1 3 - o o 1 3 o + o 1 3 o o o 2 4 - - o 2 4 o o o 2 4 o - o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "P4_32_12\nS (4a) [Cu]12[Cu]3S4562[Cu]21[Cu]5[Cu]34[Cu]62\nCu (8b) [Cu][S@@]1[Cu]2[Cu]3451[Cu@]12[S@]4[Cu][Cu]3[S@]5([Cu]1)[Cu]", + "composition": "Cu8S4", + "cif_symmetrized": "data_Cu2S\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural Cu2S\n_chemical_formula_sum 'Cu8 S4'\n_cell_volume 179.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.0 0.66 0.42 1.0\n S S1 4 0.0 1.0 0.25 1.0\n", + "cif_p1": "data_Cu2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2S\n_chemical_formula_sum 'Cu8 S4'\n_cell_volume 179.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 0.66 0.33 1.0\n Cu Cu1 1 0.5 0.16 0.42 1.0\n Cu Cu2 1 0.84 0.5 0.08 1.0\n Cu Cu3 1 0.0 0.34 0.83 1.0\n Cu Cu4 1 0.34 0.0 0.17 1.0\n Cu Cu5 1 0.5 0.84 0.92 1.0\n Cu Cu6 1 0.16 0.5 0.58 1.0\n Cu Cu7 1 0.66 1.0 0.67 1.0\n S S8 1 0.5 0.5 0.75 1.0\n S S9 1 0.0 0.0 1.0 1.0\n S S10 1 1.0 1.0 0.5 1.0\n S S11 1 0.5 0.5 0.25 1.0\n", + "zmatrix": "Cu\nCu 1 3.0\nCu 1 3.0 2 90\nCu 2 5.2 1 117 3 -155\nCu 2 3.0 3 45 1 180\nCu 4 3.0 2 96 1 -14\nCu 2 2.7 4 25 6 -74\nCu 6 3.0 7 45 4 180\nS 8 2.3 4 24 6 90\nS 4 2.3 9 120 6 -74\nS 1 2.3 8 24 9 -146\nS 5 2.3 1 24 2 90", + "mbid": "mb-log-kvrh-09543", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S 3.99 3.99 11.24 90 90 90", + "crystal_text_llm": "4.0 4.0 11.2\n89 90 89\nCu\n1.00 0.66 0.33\nCu\n0.50 0.16 0.42\nCu\n0.84 0.50 0.08\nCu\n0.00 0.34 0.83\nCu\n0.34 0.00 0.17\nCu\n0.50 0.84 0.92\nCu\n0.16 0.50 0.58\nCu\n0.66 1.00 0.67\nS\n0.50 0.50 0.75\nS\n0.00 0.00 1.00\nS\n1.00 1.00 0.50\nS\n0.50 0.50 0.25", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S 0 11 o o o 0 11 + o o 0 10 o o o 0 4 + + o 1 10 - - o 1 10 o - o 1 6 o o o 1 11 o o o 2 11 o o o 2 5 o o - 2 9 + o - 2 9 + + - 3 7 - - o 3 8 - o o 3 8 o o o 3 9 o o o 4 9 o o - 4 11 o - o 4 11 o o o 5 8 o o o 5 9 o + o 5 9 + + o 6 10 - - o 6 10 - o o 6 8 o o o 7 8 o o o 7 8 o + o 7 10 o o o " + }, + { + "local_env": "Imm2\nO (1a) [Cu]O[Cu].[Li][Li]\nO (1a) [Cu]O[Cu].[Li][Li].[Li].[Li]\nLi (1b) [Li][O].[O].[O].[O]\nO (2d) [Cu]O[Cu].[Li][Li].[Li]\nLi (2d) [Li][O].[O].[O].[O]\nCu (2d) [O][Cu][O]\nCu (2d) [O][Cu][O]", + "composition": "Cu4Li3O4", + "cif_symmetrized": "data_Li3(CuO)4\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 3.73\n_cell_length_b 8.75\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Li3(CuO)4\n_chemical_formula_sum 'Li6 Cu8 O8'\n_cell_volume 273.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.14 0.74 1.0\n Li Li1 2 0.0 0.5 0.37 1.0\n Cu Cu2 4 0.0 0.15 0.42 1.0\n Cu Cu3 4 0.0 0.16 0.09 1.0\n O O4 4 0.0 0.29 0.26 1.0\n O O5 2 0.0 0.0 0.56 1.0\n O O6 2 0.0 0.0 0.94 1.0\n", + "cif_p1": "data_Li3(CuO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.34\n_cell_length_c 6.34\n_cell_angle_alpha 92.75\n_cell_angle_beta 107.09\n_cell_angle_gamma 72.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3(CuO)4\n_chemical_formula_sum 'Li3 Cu4 O4'\n_cell_volume 136.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.74 0.87 0.85 1.0\n Li Li1 1 0.37 0.88 0.12 1.0\n Li Li2 1 0.74 0.15 0.13 1.0\n Cu Cu3 1 0.09 0.82 0.5 1.0\n Cu Cu4 1 0.42 0.48 0.82 1.0\n Cu Cu5 1 0.09 0.5 0.18 1.0\n Cu Cu6 1 0.42 0.18 0.52 1.0\n O O7 1 0.26 0.78 0.8 1.0\n O O8 1 0.94 0.81 0.19 1.0\n O O9 1 0.56 0.19 0.81 1.0\n O O10 1 0.26 0.2 0.22 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 2 4.4 1 91\nCu 1 2.8 2 42 3 -80\nCu 4 2.7 1 65 3 67\nCu 4 2.8 3 26 2 87\nCu 5 2.7 6 45 3 -41\nO 5 1.8 4 42 1 46\nO 2 2.0 4 115 6 -104\nO 5 1.8 7 43 8 -180\nO 7 1.8 6 42 3 -46", + "mbid": "mb-log-kvrh-09545", + "atom_sequences": "Li Li Li Cu Cu Cu Cu O O O O", + "atom_sequences_plusplus": "Li Li Li Cu Cu Cu Cu O O O O 3.73 6.34 6.34 92 107 72", + "crystal_text_llm": "3.7 6.3 6.3\n92 107 72\nLi\n0.74 0.87 0.85\nLi\n0.37 0.88 0.12\nLi\n0.74 0.15 0.13\nCu\n0.09 0.82 0.50\nCu\n0.42 0.48 0.82\nCu\n0.09 0.50 0.18\nCu\n0.42 0.18 0.52\nO\n0.26 0.78 0.80\nO\n0.94 0.81 0.19\nO\n0.56 0.19 0.81\nO\n0.26 0.20 0.22", + "slices": "Li Li Li Cu Cu Cu Cu O O O O 0 7 o o o 0 7 + o o 0 9 o + o 0 8 o o + 1 7 o o - 1 8 - o o 1 8 o o o 1 10 o + o 2 9 o o - 2 10 o o o 2 10 + o o 2 8 o - o 3 8 - o o 3 7 o o o 4 9 o o o 4 7 o o o 5 10 o o o 5 8 - o o 6 10 o o o 6 9 o o o " + }, + { + "local_env": "Pbam\nSc (4g) B1=B[C]2B=[C]B([C]1)[Sc@]12B2[C]B=B[C]1B=[C]2\nB (4h) [B]B([C])[C]\nC (4h) [B][C]([B])[B]\nC (4h) [B][C]([C])[B]\nB (4h) [C]B([C])[C]", + "composition": "C8B8Sc4", + "cif_symmetrized": "data_Sc(BC)2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.28\n_cell_length_b 10.2\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Sc(BC)2\n_chemical_formula_sum 'Sc4 B8 C8'\n_cell_volume 186.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.14 0.15 0.0 1.0\n B B1 4 0.01 0.69 0.5 1.0\n B B2 4 0.14 0.96 0.5 1.0\n C C3 4 0.11 0.54 0.5 1.0\n C C4 4 0.2 0.81 0.5 1.0\n", + "cif_p1": "data_Sc(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.28\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(BC)2\n_chemical_formula_sum 'Sc4 B8 C8'\n_cell_volume 186.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.0 0.36 0.65 1.0\n Sc Sc17 1 0.0 0.64 0.35 1.0\n Sc Sc18 1 0.0 0.86 0.85 1.0\n Sc Sc19 1 0.0 0.14 0.15 1.0\n B B0 1 0.5 0.99 0.31 1.0\n B B1 1 0.5 0.01 0.69 1.0\n B B2 1 0.5 0.51 0.81 1.0\n B B3 1 0.5 0.49 0.19 1.0\n B B4 1 0.5 0.36 0.46 1.0\n B B5 1 0.5 0.64 0.54 1.0\n B B6 1 0.5 0.86 0.04 1.0\n B B7 1 0.5 0.14 0.96 1.0\n C C8 1 0.5 0.3 0.31 1.0\n C C9 1 0.5 0.7 0.69 1.0\n C C10 1 0.5 0.2 0.81 1.0\n C C11 1 0.5 0.8 0.19 1.0\n C C12 1 0.5 0.39 0.04 1.0\n C C13 1 0.5 0.61 0.96 1.0\n C C14 1 0.5 0.89 0.46 1.0\n C C15 1 0.5 0.11 0.54 1.0\n", + "zmatrix": "Sc\nSc 1 3.4\nSc 1 3.4 2 103\nSc 2 3.4 1 103 3 -180\nB 2 2.6 1 117 4 -131\nB 1 2.6 2 117 3 -131\nB 1 2.5 3 49 6 -15\nB 2 2.5 4 49 5 -15\nB 1 2.6 2 49 8 14\nB 9 1.7 2 71 1 -72\nB 8 2.5 5 64 2 124\nB 7 2.5 6 64 1 124\nC 8 1.6 9 26 4 -42\nC 7 1.6 10 26 3 -42\nC 6 1.6 12 26 7 0\nC 5 1.6 11 26 8 0\nC 8 1.6 4 68 11 -51\nC 7 1.6 3 68 12 -51\nC 10 1.5 5 20 2 -125\nC 9 1.5 6 20 1 -125", + "mbid": "mb-log-kvrh-09552", + "atom_sequences": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C 3.45 5.28 10.2 90 90 90", + "crystal_text_llm": "3.5 5.3 10.2\n90 90 90\nSc\n0.00 0.36 0.65\nSc\n0.00 0.64 0.35\nSc\n0.00 0.86 0.85\nSc\n0.00 0.14 0.15\nB\n0.50 0.99 0.31\nB\n0.50 0.01 0.69\nB\n0.50 0.51 0.81\nB\n0.50 0.49 0.19\nB\n0.50 0.36 0.46\nB\n0.50 0.64 0.54\nB\n0.50 0.86 0.04\nB\n0.50 0.14 0.96\nC\n0.50 0.30 0.31\nC\n0.50 0.70 0.69\nC\n0.50 0.20 0.81\nC\n0.50 0.80 0.19\nC\n0.50 0.39 0.04\nC\n0.50 0.61 0.96\nC\n0.50 0.89 0.46\nC\n0.50 0.11 0.54", + "slices": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C 0 19 - o o 0 19 o o o 0 8 - o o 0 8 o o o 0 14 - o o 0 14 o o o 0 5 - o o 0 5 o o o 0 9 - o o 0 9 o o o 0 13 - o o 0 13 o o o 0 6 - o o 0 6 o o o 1 12 - o o 1 12 o o o 1 7 - o o 1 7 o o o 1 8 - o o 1 8 o o o 1 15 - o o 1 15 o o o 1 4 - o o 1 4 o o o 1 18 - o o 1 18 o o o 1 9 - o o 1 9 o o o 2 13 - o o 2 13 o o o 2 6 - o o 2 6 o o o 2 10 - o + 2 10 o o + 2 17 - o o 2 17 o o o 2 14 - + o 2 14 o + o 2 5 - + o 2 5 o + o 2 11 - + o 2 11 o + o 3 10 - - o 3 10 o - o 3 15 - - o 3 15 o - o 3 4 - - o 3 4 o - o 3 16 - o o 3 16 o o o 3 11 - o - 3 11 o o - 3 12 - o o 3 12 o o o 3 7 - o o 3 7 o o o 4 15 o o o 4 18 o o o 4 12 o + o 5 13 o - o 5 19 o o o 5 14 o o o 6 14 o o o 6 13 o o o 6 17 o o o 7 16 o o o 7 12 o o o 7 15 o o o 8 12 o o o 8 19 o o o 8 9 o o o 9 18 o o o 9 13 o o o 10 17 o o - 10 15 o o o 10 11 o + - 11 14 o o o 11 16 o o + 16 17 o o - 18 19 o + o " + }, + { + "local_env": "Immm\nMn (1a) [B]1[B]B2[B]B([B]1)[Mn]12B2[B][B][B]B1[B]2\nB (2i) [Mn]12[Mn]3456[Mn@@]71[B@]18[Mn]9%102[Mn]2%113[B@]5([B@@]41[B@@]692)[Mn]78%10%11\nMn (2j) B12B3[Mn]45672B1[Mn@@]12[Mn@]83[B@@]32[Mn]271B6B4B5[Mn@@]832\nB (2j) [Mn]12[Mn]345[Mn]671[Mn@@]14[Mn]4895[Mn]5%102[B@@]34[B@@]29[B@]65[Mn]718%102", + "composition": "B4Mn3", + "cif_symmetrized": "data_Mn3B4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.96\n_cell_length_b 2.97\n_cell_length_c 12.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Mn3B4\n_chemical_formula_sum 'Mn6 B8'\n_cell_volume 112.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.5 0.31 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n B B2 4 0.0 0.0 0.43 1.0\n B B3 4 0.0 0.5 0.14 1.0\n", + "cif_p1": "data_Mn3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.97\n_cell_length_c 6.72\n_cell_angle_alpha 102.78\n_cell_angle_beta 102.71\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3B4\n_chemical_formula_sum 'Mn3 B4'\n_cell_volume 56.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.19 0.19 0.37 1.0\n Mn Mn5 1 0.81 0.81 0.63 1.0\n Mn Mn6 1 0.5 0.0 0.0 1.0\n B B0 1 0.93 0.43 0.87 1.0\n B B1 1 0.07 0.57 0.13 1.0\n B B2 1 0.36 0.36 0.71 1.0\n B B3 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.8 2 103\nB 2 2.1 1 93 3 -128\nB 1 2.1 3 53 2 83\nB 4 1.8 2 67 1 -32\nB 5 1.8 1 67 2 32", + "mbid": "mb-log-kvrh-09554", + "atom_sequences": "Mn Mn Mn B B B B", + "atom_sequences_plusplus": "Mn Mn Mn B B B B 2.96 2.97 6.72 102 102 90", + "crystal_text_llm": "3.0 3.0 6.7\n102 102 90\nMn\n0.19 0.19 0.37\nMn\n0.81 0.81 0.63\nMn\n0.50 0.00 0.00\nB\n0.93 0.43 0.87\nB\n0.07 0.57 0.13\nB\n0.36 0.36 0.71\nB\n0.64 0.64 0.29", + "slices": "Mn Mn Mn B B B B 0 4 o - o 0 4 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 5 o - - 2 5 o o - 2 3 - - - 2 3 - o - 2 3 o - - 2 3 o o - 2 4 o - o 2 4 o o o 2 4 + - o 2 4 + o o 2 6 o - o 2 6 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Immm\nCo (1a) F[Co](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Co].[Co]\nF (2i) F[Al].[Co]", + "composition": "AlCoF5", + "cif_symmetrized": "data_AlCoF5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.57\n_cell_length_b 6.31\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural AlCoF5\n_chemical_formula_sum 'Al2 Co2 F10'\n_cell_volume 169.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.26 1.0\n F F3 4 0.0 0.29 0.5 1.0\n F F4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_AlCoF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 74.39\n_cell_angle_beta 70.04\n_cell_angle_gamma 70.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoF5\n_chemical_formula_sum 'Al1 Co1 F5'\n_cell_volume 84.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.79 0.21 1.0\n F F3 1 0.5 0.21 0.79 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nCo 1 5.2\nF 1 1.9 2 90\nF 1 1.9 3 180 2 164\nF 1 1.8 3 90 4 -100\nF 1 1.8 4 90 3 -42\nF 1 1.8 6 90 5 166", + "mbid": "mb-log-kvrh-09556", + "atom_sequences": "Al Co F F F F F", + "atom_sequences_plusplus": "Al Co F F F F F 3.57 5.22 5.22 74 70 70", + "crystal_text_llm": "3.6 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nF\n0.50 0.79 0.21\nF\n0.50 0.21 0.79\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", + "slices": "Al Co F F F F F 0 3 o o o 0 6 o o o 0 6 + o o 0 5 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 - o o 1 5 o - - " + }, + { + "local_env": "I4/mcm\nN (2a) [Sr][N]1([Sr])[Ta]2[Sr][Ta]1[Sr]2\nSr (2b) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nTa (2c) [N][Ta]([O])([O])([O])([O])[N]\nO (4h) O1[Ta]2[Sr][Ta]1[Sr]2", + "composition": "N2O4Sr2Ta2", + "cif_symmetrized": "data_SrTaNO2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr4 Ta4 N4 O8'\n_cell_volume 265.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ta Ta1 4 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.25 1.0\n O O3 8 0.21 0.29 0.0 1.0\n", + "cif_p1": "data_SrTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 88.42\n_cell_angle_beta 120.92\n_cell_angle_gamma 120.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr2 Ta2 N2 O4'\n_cell_volume 132.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.25 0.75 1.0\n Sr Sr7 1 0.5 0.75 0.25 1.0\n Ta Ta1 1 1.0 0.0 0.0 1.0\n Ta Ta8 1 1.0 0.5 0.5 1.0\n N N0 1 0.0 0.25 0.25 1.0\n N N9 1 1.0 0.75 0.75 1.0\n O O2 1 0.09 0.29 0.79 1.0\n O O3 1 0.5 0.79 0.71 1.0\n O O5 1 0.91 0.71 0.21 1.0\n O O6 1 0.5 0.21 0.29 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTa 2 6.8 1 73\nTa 2 3.5 1 55 3 -26\nN 1 2.8 2 45 4 -134\nN 4 2.1 1 54 2 60\nO 1 2.6 5 64 6 119\nO 2 2.6 7 31 5 163\nO 4 2.0 2 48 6 -130\nO 4 2.0 1 48 9 -62", + "mbid": "mb-log-kvrh-09557", + "atom_sequences": "Sr Sr Ta Ta N N O O O O", + "atom_sequences_plusplus": "Sr Sr Ta Ta N N O O O O 5.76 5.76 5.76 88 120 120", + "crystal_text_llm": "5.8 5.8 5.8\n88 120 120\nSr\n0.50 0.25 0.75\nSr\n0.50 0.75 0.25\nTa\n1.00 0.00 0.00\nTa\n1.00 0.50 0.50\nN\n0.00 0.25 0.25\nN\n1.00 0.75 0.75\nO\n0.09 0.29 0.79\nO\n0.50 0.79 0.71\nO\n0.91 0.71 0.21\nO\n0.50 0.21 0.29", + "slices": "Sr Sr Ta Ta N N O O O O 0 4 o o o 0 4 + o + 0 8 - - o 0 8 o o + 0 5 - - o 0 5 o o o 0 7 o o o 0 7 o - o 0 6 o o o 0 6 + o o 0 9 o o o 0 9 o o + 1 6 o o - 1 6 + + o 1 5 - o - 1 5 o o o 1 4 o o o 1 4 + + o 1 8 - o o 1 8 o o o 1 7 o o - 1 7 o o o 1 9 o + o 1 9 o o o 2 7 o - - 2 6 + o - 2 4 + o o 2 5 o - - 2 8 o - o 2 9 + o o 3 9 o o o 3 8 o o o 3 5 o o o 3 4 + o o 3 6 + o o 3 7 + o o " + }, + { + "local_env": "Pm-3m\nTm (1b) [Th]1234[Th]567[Th]893[Tm]3%1045[Th]45%11[Th@@]%121[Th@]12[Th]283[Th]%1051[Th@]1%11[Th@]6([Th@]74%12)[Th@]921\nTh (3d) [Th]1234[Tm]567[Th]893[Th]3%1045[Th]457[Th@@]76[Tm@@]61[Th@]12[Th@@]28[Tm]831[Th@@]76[Th]%1058[Tm@@]942", + "composition": "Th3Tm", + "cif_symmetrized": "data_TmTh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmTh3\n_chemical_formula_sum 'Tm1 Th3'\n_cell_volume 127.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Th Th1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TmTh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTh3\n_chemical_formula_sum 'Tm1 Th3'\n_cell_volume 127.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 1.0 0.0 1.0 1.0\n Th Th1 1 1.0 0.5 0.5 1.0\n Th Th2 1 0.5 1.0 0.5 1.0\n Th Th3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Tm\nTh 1 3.6\nTh 2 3.6 1 120\nTh 3 3.6 1 30 2 -180", + "mbid": "mb-log-kvrh-09565", + "atom_sequences": "Tm Th Th Th", + "atom_sequences_plusplus": "Tm Th Th Th 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n89 90 90\nTm\n1.00 0.00 1.00\nTh\n1.00 0.50 0.50\nTh\n0.50 1.00 0.50\nTh\n0.50 0.50 1.00", + "slices": "Tm Th Th Th 0 2 o - o 0 2 o - + 0 2 + - o 0 2 + - + 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/m\nMn (1c) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Li][Mn]O[Mn].[Li][Li].[Mn]\nO (2i) [Li][Mn]O[Mn][Li].[Mn]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Mn]O[Mn].[Li][Mn]\nMn (2i) [O][Mn]([O])([O])([O])[O].[O]", + "composition": "Li2Mn3O6", + "cif_symmetrized": "data_Li2Mn3O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.59\n_cell_length_b 2.88\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2Mn3O6\n_chemical_formula_sum 'Li4 Mn6 O12'\n_cell_volume 213.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.18 0.0 0.57 1.0\n Mn Mn1 4 0.15 0.5 0.05 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n O O3 4 0.07 0.5 0.38 1.0\n O O4 4 0.09 0.0 0.83 1.0\n O O5 4 0.23 0.0 0.23 1.0\n", + "cif_p1": "data_Li2Mn3O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 5.17\n_cell_length_c 7.44\n_cell_angle_alpha 79.67\n_cell_angle_beta 78.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3O6\n_chemical_formula_sum 'Li2 Mn3 O6'\n_cell_volume 106.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.07 0.63 1.0\n Li Li1 1 0.82 0.93 0.37 1.0\n Mn Mn2 1 0.0 1.0 1.0 1.0\n Mn Mn3 1 0.65 0.55 0.7 1.0\n Mn Mn4 1 0.35 0.45 0.3 1.0\n O O5 1 0.43 0.12 0.14 1.0\n O O6 1 0.57 0.88 0.86 1.0\n O O7 1 0.91 0.67 0.18 1.0\n O O8 1 0.09 0.33 0.82 1.0\n O O9 1 0.77 0.27 0.45 1.0\n O O10 1 0.23 0.73 0.55 1.0\n", + "zmatrix": "Li\nLi 1 4.7\nMn 2 4.9 1 75\nMn 2 2.8 1 37 3 39\nMn 1 2.8 2 37 4 180\nO 5 2.2 1 88 2 149\nO 3 1.9 4 27 2 -72\nO 5 1.9 2 43 6 -13\nO 4 1.9 1 43 7 13\nO 5 2.0 1 47 4 61\nO 4 2.0 2 47 5 -60", + "mbid": "mb-log-kvrh-09570", + "atom_sequences": "Li Li Mn Mn Mn O O O O O O", + "atom_sequences_plusplus": "Li Li Mn Mn Mn O O O O O O 2.88 5.17 7.44 79 78 90", + "crystal_text_llm": "2.9 5.2 7.4\n79 78 89\nLi\n0.18 0.07 0.63\nLi\n0.82 0.93 0.37\nMn\n0.00 1.00 1.00\nMn\n0.65 0.55 0.70\nMn\n0.35 0.45 0.30\nO\n0.43 0.12 0.14\nO\n0.57 0.88 0.86\nO\n0.91 0.67 0.18\nO\n0.09 0.33 0.82\nO\n0.77 0.27 0.45\nO\n0.23 0.73 0.55", + "slices": "Li Li Mn Mn Mn O O O O O O 0 6 - - o 0 6 o - o 0 9 - o o 0 9 o o o 0 8 o o o 0 10 o - o 1 10 o o o 1 10 + o o 1 5 o + o 1 5 + + o 1 9 o + o 1 7 o o o 2 6 - o o 2 6 o o o 2 7 - o + 2 5 - + + 2 5 o + + 2 8 o + o 3 8 o o o 3 8 + o o 3 10 o o o 3 10 + o o 3 6 o o o 4 9 - o o 4 9 o o o 4 7 - o o 4 7 o o o 4 5 o o o " + }, + { + "local_env": "P6/mmm\nCe (1a) [Ce]12[Pt]3456[Al@]78[Al@@]95[Pt]5%10%11[Al@@]%124[Al@@]43[Pt]3%1367[Pt]67%141[Al@@]43[Al@]1%14[Pt]342[Al@]7([Al@@]8%136)[Al@]24[Al@@]9%10[Pt]4%112[Al@]13[Al@@]5%124\nPt (2c) [Pt]123[Ce]4567[Al]89%102[Ce]2%11%121[Al]1%1334[Al]34%146[Pt]65[Al]5%1578[Al]789%12[Pt]92[Al]%1113([Pt]%10%13457)[Ce]%146%1589\nAl (3g) [Pt]12345[Al]678[Al]9%101[Ce]1%112[Pt]2%12%134[Ce]436[Ce]368[Pt]8%1479[Al]7952[Al]25%11%12[Ce]%1018[Pt]6%1495[Al]%134372", + "composition": "Al3CePt2", + "cif_symmetrized": "data_CeAl3Pt2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeAl3Pt2\n_chemical_formula_sum 'Ce1 Al3 Pt2'\n_cell_volume 109.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CeAl3Pt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl3Pt2\n_chemical_formula_sum 'Ce1 Al3 Pt2'\n_cell_volume 109.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Pt Pt4 1 0.0 0.67 0.33 1.0\n Pt Pt5 1 0.0 0.33 0.67 1.0\n", + "zmatrix": "Ce\nAl 1 3.5\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 141\nPt 2 2.6 4 59 1 -69\nPt 2 2.6 3 59 5 41", + "mbid": "mb-log-kvrh-09576", + "atom_sequences": "Ce Al Al Al Pt Pt", + "atom_sequences_plusplus": "Ce Al Al Al Pt Pt 4.23 5.47 5.47 120 90 90", + "crystal_text_llm": "4.2 5.5 5.5\n119 90 90\nCe\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nPt\n0.00 0.67 0.33\nPt\n0.00 0.33 0.67", + "slices": "Ce Al Al Al Pt Pt 0 1 - - - 0 1 - o o 0 1 o - - 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 5 o - - 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o + 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o 4 5 o o - 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P6_3mc\nEr (2a) [Er]12[Au]3[Sn@]45[Au]2[Sn@@]26[Au]1[Sn@@]13[Er]3752[Au]254[Sn]4[Au]867[Er]6754[Au]13([Sn]26)[Sn]87\nSn (2b) [Er]12[Au]345[Er@@]62[Au]271[Sn@@]15[Au@]56[Er@@]64[Er]3[Au]316[Er]2[Er@@]753\nAu (2b) [Er]12[Er@@]34[Sn@]51[Er]1[Er]6[Sn@]74[Au]4856[Sn@@]23[Er]2[Er@@]74[Sn@@]182", + "composition": "Au2Er2Sn2", + "cif_symmetrized": "data_ErSnAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ErSnAu\n_chemical_formula_sum 'Er2 Sn2 Au2'\n_cell_volume 141.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.48 1.0\n Sn Sn1 2 0.33 0.67 0.71 1.0\n Au Au2 2 0.33 0.67 0.31 1.0\n", + "cif_p1": "data_ErSnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSnAu\n_chemical_formula_sum 'Er2 Sn2 Au2'\n_cell_volume 141.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.0 0.0 0.48 1.0\n Er Er3 1 0.0 0.0 0.98 1.0\n Sn Sn0 1 0.33 0.67 0.71 1.0\n Sn Sn1 1 0.67 0.33 0.21 1.0\n Au Au4 1 0.67 0.33 0.81 1.0\n Au Au5 1 0.33 0.67 0.31 1.0\n", + "zmatrix": "Er\nEr 1 3.7\nSn 1 3.2 2 58\nSn 1 3.4 3 89 2 -136\nAu 3 2.8 2 57 1 -86\nAu 4 2.8 3 38 1 92", + "mbid": "mb-log-kvrh-09578", + "atom_sequences": "Er Er Sn Sn Au Au", + "atom_sequences_plusplus": "Er Er Sn Sn Au Au 4.69 4.69 7.43 90 90 120", + "crystal_text_llm": "4.7 4.7 7.4\n90 90 120\nEr\n0.00 0.00 0.48\nEr\n0.00 0.00 0.98\nSn\n0.33 0.67 0.71\nSn\n0.67 0.33 0.21\nAu\n0.67 0.33 0.81\nAu\n0.33 0.67 0.31", + "slices": "Er Er Sn Sn Au Au 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - + 1 5 o - + 1 5 o o + 1 4 - o o 1 4 - - o 1 4 o o o 1 3 - o + 1 3 - - + 1 3 o o + 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - " + }, + { + "local_env": "Pna2_1\nO (4a) BrOBr\nBr (4a) [O]Br\nBr (4a) [O]Br.[Br]", + "composition": "Br8O4", + "cif_symmetrized": "data_Br2O\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 10.41\n_cell_length_b 4.35\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural Br2O\n_chemical_formula_sum 'Br8 O4'\n_cell_volume 320.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 4 0.01 0.88 0.32 1.0\n Br Br1 4 0.22 0.07 0.5 1.0\n O O2 4 0.14 0.31 0.7 1.0\n", + "cif_p1": "data_Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 7.09\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Br2O\n_chemical_formula_sum 'Br8 O4'\n_cell_volume 320.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br4 1 0.62 0.32 0.51 1.0\n Br Br5 1 0.38 0.82 0.49 1.0\n Br Br6 1 0.88 0.32 0.01 1.0\n Br Br7 1 0.12 0.82 0.99 1.0\n Br Br8 1 0.07 0.5 0.22 1.0\n Br Br9 1 0.93 0.0 0.78 1.0\n Br Br10 1 0.43 0.5 0.72 1.0\n Br Br11 1 0.57 0.0 0.28 1.0\n O O0 1 0.31 0.7 0.14 1.0\n O O1 1 0.69 0.2 0.86 1.0\n O O2 1 0.19 0.7 0.64 1.0\n O O3 1 0.81 0.2 0.36 1.0\n", + "zmatrix": "Br\nBr 1 3.7\nBr 1 5.3 2 91\nBr 2 5.3 1 91 3 -180\nBr 2 3.9 1 65 3 45\nBr 1 3.9 2 133 4 -24\nBr 1 2.7 2 59 4 0\nBr 1 3.2 3 47 5 96\nO 5 1.9 2 71 3 -56\nO 6 1.9 7 33 1 -172\nO 7 1.9 2 34 1 -137\nO 8 1.9 1 34 3 43", + "mbid": "mb-log-kvrh-09583", + "atom_sequences": "Br Br Br Br Br Br Br Br O O O O", + "atom_sequences_plusplus": "Br Br Br Br Br Br Br Br O O O O 4.35 7.09 10.41 90 90 90", + "crystal_text_llm": "4.3 7.1 10.4\n90 90 90\nBr\n0.62 0.32 0.51\nBr\n0.38 0.82 0.49\nBr\n0.88 0.32 0.01\nBr\n0.12 0.82 0.99\nBr\n0.07 0.50 0.22\nBr\n0.93 0.00 0.78\nBr\n0.43 0.50 0.72\nBr\n0.57 0.00 0.28\nO\n0.31 0.70 0.14\nO\n0.69 0.20 0.86\nO\n0.19 0.70 0.64\nO\n0.81 0.20 0.36", + "slices": "Br Br Br Br Br Br Br Br O O O O 0 11 o o o 1 10 o o o 2 9 o o - 3 8 o o + 4 8 o o o 5 9 o o o 6 10 o o o 7 11 o o o " + }, + { + "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCo (2d) [Co][Se][Co][Co]12([Se][Co])[Se][Co]2[Se]1\nSe (2e) [Co]1[Co][Co]2[Co]1[Se]2", + "composition": "Co2Se2Tl", + "cif_symmetrized": "data_Tl(CoSe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 13.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(CoSe)2\n_chemical_formula_sum 'Tl2 Co4 Se4'\n_cell_volume 203.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Se Se2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Tl(CoSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 7.34\n_cell_angle_alpha 105.27\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CoSe)2\n_chemical_formula_sum 'Tl1 Co2 Se2'\n_cell_volume 101.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.25 0.75 0.5 1.0\n Co Co1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.65 0.65 0.31 1.0\n Se Se3 1 0.35 0.35 0.69 1.0\n", + "zmatrix": "Tl\nCo 1 3.9\nCo 2 2.7 1 70\nSe 2 2.3 3 54 1 -68\nSe 3 2.3 2 54 4 -180", + "mbid": "mb-log-kvrh-09587", + "atom_sequences": "Tl Co Co Se Se", + "atom_sequences_plusplus": "Tl Co Co Se Se 3.86 3.86 7.34 105 105 90", + "crystal_text_llm": "3.9 3.9 7.3\n105 105 89\nTl\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSe\n0.65 0.65 0.31\nSe\n0.35 0.35 0.69", + "slices": "Tl Co Co Se Se 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Imma\nCu (2c) [O][Cu]([O])([O])[O]\nV (2e) [O][V]([O])([O])([O])([O])[O]\nO (4h) [Cu]O[Cu].[V]\nO (4i) [V]O[V]", + "composition": "Cu2O8V2", + "cif_symmetrized": "data_VCuO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.67\n_cell_length_b 6.22\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural VCuO4\n_chemical_formula_sum 'V4 Cu4 O16'\n_cell_volume 283.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.25 0.78 1.0\n Cu Cu1 4 0.25 0.25 0.25 1.0\n O O2 8 0.0 0.06 0.27 1.0\n O O3 8 0.24 0.25 0.91 1.0\n", + "cif_p1": "data_VCuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 115.45\n_cell_angle_beta 121.67\n_cell_angle_gamma 92.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCuO4\n_chemical_formula_sum 'V2 Cu2 O8'\n_cell_volume 141.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.72 0.47 0.25 1.0\n V V9 1 0.28 0.53 0.75 1.0\n Cu Cu10 1 0.5 0.0 0.5 1.0\n Cu Cu11 1 0.0 0.0 0.0 1.0\n O O0 1 0.23 0.79 0.06 1.0\n O O1 1 0.17 0.66 0.51 1.0\n O O2 1 0.83 0.34 0.49 1.0\n O O3 1 0.35 0.34 0.01 1.0\n O O4 1 0.77 0.83 0.56 1.0\n O O5 1 0.77 0.21 0.94 1.0\n O O6 1 0.65 0.66 0.99 1.0\n O O7 1 0.23 0.17 0.44 1.0\n", + "zmatrix": "V\nV 1 4.7\nCu 2 3.4 1 57\nCu 3 2.8 2 66 1 -73\nO 1 3.4 4 75 2 -76\nO 2 1.7 5 21 4 -108\nO 1 1.7 3 33 4 -180\nO 1 1.7 5 50 4 24\nO 1 2.0 8 97 7 -100\nO 3 1.9 7 86 2 -74\nO 2 1.7 10 50 6 -74\nO 4 1.9 3 40 2 -13", + "mbid": "mb-log-kvrh-09589", + "atom_sequences": "V V Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "V V Cu Cu O O O O O O O O 5.82 5.82 5.82 115 121 92", + "crystal_text_llm": "5.8 5.8 5.8\n115 121 92\nV\n0.72 0.47 0.25\nV\n0.28 0.53 0.75\nCu\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nO\n0.23 0.79 0.06\nO\n0.17 0.66 0.51\nO\n0.83 0.34 0.49\nO\n0.35 0.34 0.01\nO\n0.77 0.83 0.56\nO\n0.77 0.21 0.94\nO\n0.65 0.66 0.99\nO\n0.23 0.17 0.44", + "slices": "V V Cu Cu O O O O O O O O 0 7 o o o 0 10 o o - 0 8 o o o 0 9 o o - 0 6 o o o 0 5 + o o 1 6 - o o 1 5 o o o 1 4 o o + 1 11 o o o 1 7 o o + 1 10 o o o 2 4 o - o 2 11 o o o 2 8 o - o 2 9 o o o 3 8 - - - 3 9 - o - 3 4 o - o 3 11 o o o " + }, + { + "local_env": "Cm\nF (1a) F[V]\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V](F)(F)(F)F.[Li]\nLi (1a) [Li]F.[F].[F]\nF (2b) F[V]\nF (2b) F[V](F)(F)(F)F.[Li]", + "composition": "F6LiV", + "cif_symmetrized": "data_LiVF6\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 9.81\n_cell_length_b 5.44\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li2 V2 F12'\n_cell_volume 244.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.37 0.0 0.38 1.0\n V V1 2 0.5 0.5 0.99 1.0\n F F2 4 0.07 0.24 0.82 1.0\n F F3 4 0.43 0.27 0.18 1.0\n F F4 2 0.17 0.0 0.3 1.0\n F F5 2 0.33 0.5 0.7 1.0\n", + "cif_p1": "data_LiVF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.61\n_cell_length_c 4.84\n_cell_angle_alpha 106.31\n_cell_angle_beta 90.01\n_cell_angle_gamma 119.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li1 V1 F6'\n_cell_volume 122.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.63 0.26 0.62 1.0\n V V1 1 0.0 0.01 0.01 1.0\n F F2 1 0.17 0.87 0.18 1.0\n F F3 1 0.17 0.33 0.3 1.0\n F F4 1 0.31 0.15 0.82 1.0\n F F5 1 0.7 0.87 0.18 1.0\n F F6 1 0.83 0.67 0.7 1.0\n F F7 1 0.84 0.15 0.82 1.0\n", + "zmatrix": "Li\nV 1 3.9\nF 2 4.3 1 92\nF 2 1.8 1 53 3 -20\nF 1 1.9 4 72 2 -97\nF 3 2.9 4 64 2 -104\nF 1 1.9 5 111 6 46\nF 1 1.9 5 100 7 117", + "mbid": "mb-log-kvrh-09598", + "atom_sequences": "Li V F F F F F F", + "atom_sequences_plusplus": "Li V F F F F F F 5.44 5.61 4.84 106 90 119", + "crystal_text_llm": "5.4 5.6 4.8\n106 90 119\nLi\n0.63 0.26 0.62\nV\n0.00 0.01 0.01\nF\n0.17 0.87 0.18\nF\n0.17 0.33 0.30\nF\n0.31 0.15 0.82\nF\n0.70 0.87 0.18\nF\n0.83 0.67 0.70\nF\n0.84 0.15 0.82", + "slices": "Li V F F F F F F 0 4 o o o 0 6 o o o 0 7 o o o 1 6 - - - 1 5 - - o 1 7 - o - 1 2 o - o 1 4 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nAg (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ag]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@]123[Ag@@]45[Pt@]62[Pt]278[Pt@]91[Ag]1%103[Pt]3%115[Pt@@]54[Ag]467[Pt]68%10%11[Pt]713[Ag@@]29[Pt]5467", + "composition": "AgPt3", + "cif_symmetrized": "data_AgPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AgPt3\n_chemical_formula_sum 'Ag1 Pt3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AgPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPt3\n_chemical_formula_sum 'Ag1 Pt3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ag\nPt 1 2.8\nPt 2 2.8 1 60\nPt 3 2.8 1 60 2 71", + "mbid": "mb-log-kvrh-09601", + "atom_sequences": "Ag Pt Pt Pt", + "atom_sequences_plusplus": "Ag Pt Pt Pt 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nAg\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Ag Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Cr][Te][Cr][Ti].[Ti]\nTe (2i) [Ti][Ti]1([Ti])[Te][Cr]1.[Te]", + "composition": "CrTe4Ti2", + "cif_symmetrized": "data_Ti2CrTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.41\n_cell_length_b 3.84\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2CrTe4\n_chemical_formula_sum 'Ti4 Cr2 Te8'\n_cell_volume 339.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.7 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.14 0.5 0.97 1.0\n", + "cif_p1": "data_Ti2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 6.89\n_cell_length_c 7.46\n_cell_angle_alpha 116.12\n_cell_angle_beta 104.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2CrTe4\n_chemical_formula_sum 'Ti2 Cr1 Te4'\n_cell_volume 169.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.51 1.0\n Ti Ti1 1 0.75 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.36 0.03 0.73 1.0\n Te Te6 1 0.64 0.97 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nCr 1 3.3 2 94\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 2.9 5 87 3 118\nTe 2 2.9 4 87 5 -170", + "mbid": "mb-log-kvrh-09611", + "atom_sequences": "Ti Ti Cr Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti Cr Te Te Te Te 3.84 6.89 7.46 116 104 90", + "crystal_text_llm": "3.8 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.51\nTi\n0.75 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.36 0.03 0.73\nTe\n0.64 0.97 0.27", + "slices": "Ti Ti Cr Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "C2/m\nO (1a) O1[Er][Er]2[Er][Er]([Er]1)[Er]2\nO (2i) O1[Er]2[Er]1O2.[Er]O[Er]\nO (2i) [Er]O[Er].[Er]O[Er]\nO (2i) [Er]O[Er]1O[Er][Er]O1\nO (2i) [Er]O[Er]O[Er].[Er]O[Er]\nEr (2i) [O][Er]([O])([O])([O])([O])[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]", + "composition": "Er6O9", + "cif_symmetrized": "data_Er2O3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.95\n_cell_length_b 3.46\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2O3\n_chemical_formula_sum 'Er12 O18'\n_cell_volume 406.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.03 0.5 0.81 1.0\n Er Er1 4 0.14 0.0 0.49 1.0\n Er Er2 4 0.19 0.0 0.14 1.0\n O O3 4 0.03 0.0 0.66 1.0\n O O4 4 0.13 0.5 0.28 1.0\n O O5 4 0.17 0.5 0.97 1.0\n O O6 4 0.21 0.5 0.62 1.0\n O O7 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 7.19\n_cell_length_c 8.57\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2O3\n_chemical_formula_sum 'Er6 O9'\n_cell_volume 203.32\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.53 0.06 0.81 1.0\n Er Er10 1 0.47 0.94 0.19 1.0\n Er Er11 1 0.81 0.62 0.86 1.0\n Er Er12 1 0.19 0.38 0.14 1.0\n Er Er13 1 0.86 0.73 0.51 1.0\n Er Er14 1 0.14 0.27 0.49 1.0\n O O0 1 0.71 0.41 0.62 1.0\n O O1 1 0.29 0.59 0.38 1.0\n O O2 1 0.97 0.94 0.34 1.0\n O O3 1 0.03 0.06 0.66 1.0\n O O4 1 0.67 0.35 0.97 1.0\n O O5 1 0.33 0.65 0.03 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.37 0.74 0.72 1.0\n O O8 1 0.63 0.26 0.28 1.0\n", + "zmatrix": "Er\nEr 1 9.0\nEr 1 3.8 2 44\nEr 2 3.8 3 67 1 0\nEr 3 3.2 2 16 4 75\nEr 4 3.2 5 58 1 19\nO 6 2.2 3 26 5 66\nO 5 2.2 4 26 6 -66\nO 2 2.2 5 32 8 -166\nO 1 2.2 6 32 7 166\nO 1 2.2 3 31 7 -180\nO 2 2.2 4 31 8 180\nO 4 2.7 6 91 12 180\nO 3 2.4 5 49 7 -107\nO 4 2.4 6 49 8 107", + "mbid": "mb-log-kvrh-09612", + "atom_sequences": "Er Er Er Er Er Er O O O O O O O O O", + "atom_sequences_plusplus": "Er Er Er Er Er Er O O O O O O O O O 3.46 7.19 8.57 100 90 103", + "crystal_text_llm": "3.5 7.2 8.6\n100 90 103\nEr\n0.53 0.06 0.81\nEr\n0.47 0.94 0.19\nEr\n0.81 0.62 0.86\nEr\n0.19 0.38 0.14\nEr\n0.86 0.73 0.51\nEr\n0.14 0.27 0.49\nO\n0.71 0.41 0.62\nO\n0.29 0.59 0.38\nO\n0.97 0.94 0.34\nO\n0.03 0.06 0.66\nO\n0.67 0.35 0.97\nO\n0.33 0.65 0.03\nO\n0.00 0.00 0.00\nO\n0.37 0.74 0.72\nO\n0.63 0.26 0.28", + "slices": "Er Er Er Er Er Er O O O O O O O O O 0 9 o o o 0 9 + o o 0 12 o o + 0 12 + o + 0 13 o - o 0 10 o o o 1 12 o + o 1 12 + + o 1 8 - o o 1 8 o o o 1 11 o o o 1 14 o + o 2 6 o o o 2 13 o o o 2 13 + o o 2 11 o o + 2 11 + o + 2 10 o o o 2 12 + + + 3 10 - o - 3 10 o o - 3 14 - o o 3 14 o o o 3 11 o o o 3 7 o o o 3 12 o o o 4 7 o o o 4 7 + o o 4 13 o o o 4 13 + o o 4 6 o o o 4 8 o o o 4 9 + + o 5 14 - o o 5 14 o o o 5 6 - o o 5 6 o o o 5 8 - - o 5 9 o o o 5 7 o o o 6 13 + o o 6 13 o o o 7 14 o o o 7 14 - o o 8 12 + + o 9 12 o o + 10 12 + o + 10 12 o o + 10 14 o o + 11 12 + + o 11 12 o + o 11 13 o o - " + }, + { + "local_env": "P2_1/m\nO (2e) [Al]O[Al].[Al].[Al]\nH (2e) [OH]\nO (2e) [OH]\nAl (2e) [O][Al]([O])([O])([O])([O])[O]", + "composition": "Al2H2O4", + "cif_symmetrized": "data_AlHO2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 2.91\n_cell_length_b 3.76\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 68.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.3 0.25 0.63 1.0\n H H1 2 0.05 0.75 0.02 1.0\n O O2 2 0.12 0.75 0.17 1.0\n O O3 2 0.28 0.75 0.57 1.0\n", + "cif_p1": "data_AlHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.33\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 26.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 68.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.7 0.67 0.25 1.0\n Al Al1 1 0.3 0.33 0.75 1.0\n H H2 1 0.05 0.96 0.25 1.0\n H H3 1 0.95 0.04 0.75 1.0\n O O4 1 0.28 0.3 0.25 1.0\n O O5 1 0.72 0.7 0.75 1.0\n O O6 1 0.12 0.05 0.25 1.0\n O O7 1 0.88 0.95 0.75 1.0\n", + "zmatrix": "Al\nAl 1 5.0\nH 1 2.6 2 37\nH 2 2.6 3 66 1 0\nO 2 1.9 3 65 4 -114\nO 1 1.9 4 65 3 114\nO 5 2.5 2 101 3 -157\nO 6 2.5 1 101 4 157", + "mbid": "mb-log-kvrh-09622", + "atom_sequences": "Al Al H H O O O O", + "atom_sequences_plusplus": "Al Al H H O O O O 6.48 6.33 3.76 90 90 26", + "crystal_text_llm": "6.5 6.3 3.8\n90 90 26\nAl\n0.70 0.67 0.25\nAl\n0.30 0.33 0.75\nH\n0.05 0.96 0.25\nH\n0.95 0.04 0.75\nO\n0.28 0.30 0.25\nO\n0.72 0.70 0.75\nO\n0.12 0.05 0.25\nO\n0.88 0.95 0.75", + "slices": "Al Al H H O O O O 0 6 + o o 0 6 o + o 0 4 + o o 0 4 o + o 0 5 o o - 0 5 o o o 1 4 o o o 1 4 o o + 1 5 o - o 1 5 - o o 1 7 o - o 1 7 - o o 2 6 o + o 3 7 o - o " + }, + { + "local_env": "P4/mcc\nNi (2a) [Nb]12345[Nb]6789[Nb]%10%112[Ni]2%121[Nb]1%133[Nb]346[Ni]468[Ni]8572[Nb]2%11%121[Nb]9%104[Nb]%133682\nSi (2c) [Nb]12345[Si]6789[Nb]%10%11%121[Nb]1%132[Nb]2%143[Si]356[Nb]54%10[Nb]4723[Nb]28%115[Si]9%121[Nb]%13%1442\nNb (8m) [Nb]12345[Si@]67[Si@@]81[Nb]19%104[Ni]4%11%125[Ni]5%13%142[Nb]27([Nb@]76[Nb]6%15%163[Nb@]81[Nb]%10%12%16[Nb]%11%14%15[Nb]%13276)[Nb@@]945", + "composition": "Nb8Ni2Si2", + "cif_symmetrized": "data_Nb4SiNi\n_symmetry_space_group_name_H-M P4/mcc\n_cell_length_a 6.26\n_cell_length_b 6.26\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 124\n_chemical_formula_structural Nb4SiNi\n_chemical_formula_sum 'Nb8 Si2 Ni2'\n_cell_volume 194.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 8 0.16 0.34 0.5 1.0\n Si Si1 2 0.5 0.5 0.25 1.0\n Ni Ni2 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Nb4SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 6.26\n_cell_length_c 6.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiNi\n_chemical_formula_sum 'Nb8 Si2 Ni2'\n_cell_volume 194.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.5 0.16 0.34 1.0\n Nb Nb5 1 0.5 0.84 0.66 1.0\n Nb Nb6 1 0.5 0.66 0.16 1.0\n Nb Nb7 1 0.5 0.34 0.84 1.0\n Nb Nb8 1 0.0 0.84 0.34 1.0\n Nb Nb9 1 0.0 0.66 0.84 1.0\n Nb Nb10 1 0.0 0.34 0.16 1.0\n Nb Nb11 1 0.0 0.16 0.66 1.0\n Si Si0 1 0.75 0.5 0.5 1.0\n Si Si1 1 0.25 0.5 0.5 1.0\n Ni Ni2 1 0.75 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 4.8\nNb 2 3.4 1 45\nNb 1 3.4 2 45 3 180\nNb 3 3.0 2 61 1 105\nNb 2 3.0 4 61 5 53\nNb 1 3.0 3 61 5 46\nNb 4 3.0 1 61 6 53\nSi 4 2.7 2 51 1 36\nSi 9 2.5 2 62 4 65\nNi 1 2.6 7 103 9 -117\nNi 11 2.5 7 32 1 119", + "mbid": "mb-log-kvrh-09625", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni 4.97 6.26 6.26 90 90 90", + "crystal_text_llm": "5.0 6.3 6.3\n90 90 90\nNb\n0.50 0.16 0.34\nNb\n0.50 0.84 0.66\nNb\n0.50 0.66 0.16\nNb\n0.50 0.34 0.84\nNb\n0.00 0.84 0.34\nNb\n0.00 0.66 0.84\nNb\n0.00 0.34 0.16\nNb\n0.00 0.16 0.66\nSi\n0.75 0.50 0.50\nSi\n0.25 0.50 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni 0 11 o o o 0 4 o - o 0 4 + - o 0 6 o o o 0 6 + o o 0 9 o o o 0 7 o o o 0 7 + o o 0 10 o o o 0 2 o - o 0 1 o - o 0 3 o o - 0 8 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 11 o + + 1 7 o + o 1 7 + + o 1 8 o o o 1 2 o o + 1 10 o + + 1 3 o + o 2 9 o o o 2 6 o o o 2 6 + o o 2 11 o + o 2 5 o o - 2 5 + o - 2 4 o o o 2 4 + o o 2 3 o o - 2 8 o o o 2 10 o + o 3 7 o o o 3 7 + o o 3 11 o o + 3 9 o o o 3 5 o o o 3 5 + o o 3 6 o o + 3 6 + o + 3 10 o o + 3 8 o o o 4 8 - o o 4 10 - + o 4 5 o o - 4 9 o o o 4 11 o + o 4 6 o + o 4 7 o + o 5 8 - o o 5 10 - + + 5 9 o o o 5 6 o o + 5 7 o + o 5 11 o + + 6 10 - o o 6 8 - o o 6 11 o o o 6 7 o o - 6 9 o o o 7 10 - o + 7 8 - o o 7 11 o o + 7 9 o o o 8 9 o o o 8 9 + o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P-6c2\nSc (2a) I[Sc](I)(I)I.[Sc]I.[Sc]I\nLi (2c) [Li]I.[Li]I.[Li]I.[I].[I].[I]\nI (6k) I[Sc][Sc](I)I.[Li].[Li]", + "composition": "I6Li2Sc2", + "cif_symmetrized": "data_LiScI3\n_symmetry_space_group_name_H-M P-6c2\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 188\n_chemical_formula_structural LiScI3\n_chemical_formula_sum 'Li2 Sc2 I6'\n_cell_volume 325.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 '-y, -x, -z'\n 8 'x, x-y, z+1/2'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z+1/2'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.5 1.0\n Sc Sc1 2 0.0 0.0 0.0 1.0\n I I2 6 0.0 0.33 0.75 1.0\n", + "cif_p1": "data_LiScI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScI3\n_chemical_formula_sum 'Li2 Sc2 I6'\n_cell_volume 325.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Sc Sc3 1 0.0 0.0 0.5 1.0\n I I4 1 0.67 0.67 0.75 1.0\n I I5 1 0.0 0.33 0.75 1.0\n I I6 1 0.33 1.0 0.75 1.0\n I I7 1 0.33 0.33 0.25 1.0\n I I8 1 0.67 1.0 0.25 1.0\n I I9 1 0.0 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 3.4\nSc 2 4.3 1 90\nSc 3 3.4 1 52 2 180\nI 1 3.0 4 91 2 -124\nI 4 3.0 1 44 5 92\nI 1 3.0 6 92 5 -92\nI 3 3.0 4 56 1 29\nI 1 3.0 2 56 5 58\nI 2 3.0 1 56 7 -58", + "mbid": "mb-log-kvrh-09636", + "atom_sequences": "Li Li Sc Sc I I I I I I", + "atom_sequences_plusplus": "Li Li Sc Sc I I I I I I 7.49 7.49 6.7 90 90 120", + "crystal_text_llm": "7.5 7.5 6.7\n90 90 120\nLi\n0.33 0.67 0.50\nLi\n0.33 0.67 0.00\nSc\n0.00 0.00 0.00\nSc\n0.00 0.00 0.50\nI\n0.67 0.67 0.75\nI\n0.00 0.33 0.75\nI\n0.33 1.00 0.75\nI\n0.33 0.33 0.25\nI\n0.67 1.00 0.25\nI\n0.00 0.67 0.25", + "slices": "Li Li Sc Sc I I I I I I 0 5 o o o 0 9 o o o 0 6 o o o 0 7 o o o 0 8 o o o 0 1 o o o 0 1 o o + 0 4 o o o 1 5 o o - 1 6 o o - 1 9 o o o 1 7 o o o 1 4 o o - 1 8 o o o 2 4 - - - 2 8 - - o 2 5 o o - 2 6 o - - 2 9 o - o 2 3 o o - 2 3 o o o 2 7 o o o 3 8 - - o 3 4 - - o 3 5 o o o 3 9 o - o 3 6 o - o 3 7 o o o " + }, + { + "local_env": "Pmmn\nSi (2a) [Si]1[Ni]2[Si]3456[Ni]781[Si][Ni]6[Ni]23([Ni]4[Si]8)[Ni]5[Si]7\nNi (2a) [Si][Ni]1234[Si][Ni][Si]4([Ni][Si]1)([Ni][Si]2)[Ni][Si]3", + "composition": "Ni2Si2", + "cif_symmetrized": "data_SiNi\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.06\n_cell_length_b 3.24\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural SiNi\n_chemical_formula_sum 'Si2 Ni2'\n_cell_volume 46.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.0 0.0 0.84 1.0\n Ni Ni1 2 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.24\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi\n_chemical_formula_sum 'Si2 Ni2'\n_cell_volume 46.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.25 0.84 1.0\n Si Si1 1 0.75 0.75 0.16 1.0\n Ni Ni2 1 0.25 0.25 0.34 1.0\n Ni Ni3 1 0.75 0.75 0.66 1.0\n", + "zmatrix": "Si\nSi 1 3.9\nNi 1 2.4 2 35\nNi 2 2.4 1 35 3 180", + "mbid": "mb-log-kvrh-09643", + "atom_sequences": "Si Si Ni Ni", + "atom_sequences_plusplus": "Si Si Ni Ni 3.06 3.24 4.7 90 90 90", + "crystal_text_llm": "3.1 3.2 4.7\n90 90 90\nSi\n0.25 0.25 0.84\nSi\n0.75 0.75 0.16\nNi\n0.25 0.25 0.34\nNi\n0.75 0.75 0.66", + "slices": "Si Si Ni Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 2 o o o 0 2 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o " + }, + { + "local_env": "Cm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1a) [O][V]O[V][O].[V]\nO (1a) [V]1O[V]O[V]O1.[Ni]\nO (1a) [V]O[Ni]\nO (1a) [V]O[Ni].[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V].[Ni]\nO (1a) [V]O[V].[Ni]O[Ni]\nO (1a) [V]O[V].[V]", + "composition": "NiO8V3", + "cif_symmetrized": "data_V3NiO8\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 12.14\n_cell_length_b 3.77\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural V3NiO8\n_chemical_formula_sum 'V6 Ni2 O16'\n_cell_volume 283.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.1 0.5 0.72 1.0\n V V1 2 0.29 0.0 0.7 1.0\n V V2 2 0.4 0.0 0.28 1.0\n Ni Ni3 2 0.2 0.5 0.31 1.0\n O O4 2 0.05 0.5 0.35 1.0\n O O5 2 0.13 0.0 0.69 1.0\n O O6 2 0.13 0.5 0.99 1.0\n O O7 2 0.25 0.0 0.37 1.0\n O O8 2 0.26 0.5 0.66 1.0\n O O9 2 0.36 0.0 0.99 1.0\n O O10 2 0.38 0.5 0.29 1.0\n O O11 2 0.45 0.0 0.64 1.0\n", + "cif_p1": "data_V3NiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.36\n_cell_length_c 6.46\n_cell_angle_alpha 73.86\n_cell_angle_beta 106.14\n_cell_angle_gamma 145.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3NiO8\n_chemical_formula_sum 'V3 Ni1 O8'\n_cell_volume 141.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4 0.6 0.28 1.0\n V V1 1 0.6 0.4 0.72 1.0\n V V2 1 0.29 0.71 0.7 1.0\n Ni Ni3 1 0.7 0.3 0.31 1.0\n O O4 1 0.13 0.87 0.69 1.0\n O O5 1 0.25 0.75 0.37 1.0\n O O6 1 0.36 0.64 0.99 1.0\n O O7 1 0.45 0.55 0.64 1.0\n O O8 1 0.55 0.45 0.35 1.0\n O O9 1 0.63 0.37 0.99 1.0\n O O10 1 0.76 0.24 0.66 1.0\n O O11 1 0.88 0.12 0.29 1.0\n", + "zmatrix": "V\nV 1 3.2\nV 1 3.3 2 69\nNi 2 3.3 1 69 3 180\nO 3 2.0 1 127 2 180\nO 3 2.0 1 36 5 0\nO 3 1.8 5 99 2 0\nO 2 1.8 3 14 1 0\nO 1 1.7 4 12 2 0\nO 2 1.6 8 104 7 0\nO 2 2.0 4 41 9 -180\nO 4 2.1 11 94 9 180", + "mbid": "mb-log-kvrh-09645", + "atom_sequences": "V V V Ni O O O O O O O O", + "atom_sequences_plusplus": "V V V Ni O O O O O O O O 6.36 6.36 6.46 73 106 145", + "crystal_text_llm": "6.4 6.4 6.5\n73 106 145\nV\n0.40 0.60 0.28\nV\n0.60 0.40 0.72\nV\n0.29 0.71 0.70\nNi\n0.70 0.30 0.31\nO\n0.13 0.87 0.69\nO\n0.25 0.75 0.37\nO\n0.36 0.64 0.99\nO\n0.45 0.55 0.64\nO\n0.55 0.45 0.35\nO\n0.63 0.37 0.99\nO\n0.76 0.24 0.66\nO\n0.88 0.12 0.29", + "slices": "V V V Ni O O O O O O O O 0 11 - o o 0 11 o + o 0 6 o o - 0 5 o o o 0 8 o o o 1 4 o - o 1 4 + o o 1 7 o o o 1 10 o o o 1 9 o o o 2 10 - o o 2 10 o + o 2 5 o o o 2 4 o o o 2 7 o o o 2 6 o o o 3 5 o - o 3 5 + o o 3 9 o o - 3 8 o o o 3 11 o o o 3 10 o o o " + }, + { + "local_env": "P-43m\nGe (3d) [As][Ge]([As])([As])[As]\nAs (4e) [Ge][As]([Ge])[Ge].[As].[As].[As]", + "composition": "As4Ge3", + "cif_symmetrized": "data_Ge3As4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Ge3As4\n_chemical_formula_sum 'Ge3 As4'\n_cell_volume 167.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 3 0.0 0.0 0.5 1.0\n As As1 4 0.28 0.28 0.72 1.0\n", + "cif_p1": "data_Ge3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3As4\n_chemical_formula_sum 'Ge3 As4'\n_cell_volume 167.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.5 1.0\n Ge Ge2 1 0.0 0.5 0.5 1.0\n As As3 1 0.72 0.72 0.22 1.0\n As As4 1 0.28 0.28 0.22 1.0\n As As5 1 0.28 0.72 0.78 1.0\n As As6 1 0.72 0.28 0.78 1.0\n", + "zmatrix": "Ge\nGe 1 3.9\nGe 2 3.9 1 60\nAs 3 4.4 2 64 1 -102\nAs 1 2.5 2 39 3 44\nAs 3 2.5 4 62 5 142\nAs 2 2.5 6 50 4 83", + "mbid": "mb-log-kvrh-09650", + "atom_sequences": "Ge Ge Ge As As As As", + "atom_sequences_plusplus": "Ge Ge Ge As As As As 5.51 5.51 5.52 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nGe\n0.00 0.00 0.00\nGe\n0.50 0.00 0.50\nGe\n0.00 0.50 0.50\nAs\n0.72 0.72 0.22\nAs\n0.28 0.28 0.22\nAs\n0.28 0.72 0.78\nAs\n0.72 0.28 0.78", + "slices": "Ge Ge Ge As As As As 0 3 - - o 0 6 - o - 0 5 o - - 0 4 o o o 1 5 o - o 1 4 o o o 1 3 o - o 1 6 o o o 2 6 - o o 2 3 - o o 2 4 o o o 2 5 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Sr]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Sr]5)([Sr]6)[Zn]2([Zn@@]%103[Sr]7)([Sr]8)[Sr]9\nSr (4f) [Zn][Zn]1[Zn]2[Zn]1[Sr][Zn]1[Zn]3[Zn]1[Sr][Zn@]14[Zn@]([Sr]2)([Sr]1)[Zn]4[Zn][Sr][Zn]3\nZn (6h) [Zn]1[Sr][Zn]2([Sr]1)[Sr][Zn]134[Sr][Zn]5674[Zn]4([Sr]2)([Zn@]15[Zn@]364)[Sr]7", + "composition": "Sr4Zn8", + "cif_symmetrized": "data_SrZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrZn2\n_chemical_formula_sum 'Sr4 Zn8'\n_cell_volume 276.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.33 0.67 0.45 1.0\n Zn Zn1 6 0.16 0.31 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZn2\n_chemical_formula_sum 'Sr4 Zn8'\n_cell_volume 276.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.33 0.67 0.45 1.0\n Sr Sr9 1 0.67 0.33 0.95 1.0\n Sr Sr10 1 0.67 0.33 0.55 1.0\n Sr Sr11 1 0.33 0.67 0.05 1.0\n Zn Zn0 1 0.16 0.31 0.75 1.0\n Zn Zn1 1 0.84 0.16 0.25 1.0\n Zn Zn2 1 0.31 0.16 0.25 1.0\n Zn Zn3 1 0.69 0.84 0.75 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.84 0.69 0.25 1.0\n Zn Zn7 1 0.16 0.84 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 5.7\nSr 1 3.6 2 37\nSr 1 3.6 3 106 2 180\nZn 1 3.3 2 34 3 121\nZn 3 3.3 1 108 4 0\nZn 6 3.1 3 62 1 -35\nZn 5 3.1 1 62 2 36\nZn 7 2.8 4 66 6 -114\nZn 7 2.8 5 30 1 -131\nZn 6 3.1 7 60 3 -72\nZn 5 3.1 8 60 1 -72", + "mbid": "mb-log-kvrh-09652", + "atom_sequences": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn 5.94 5.94 9.07 90 90 120", + "crystal_text_llm": "5.9 5.9 9.1\n90 90 119\nSr\n0.33 0.67 0.45\nSr\n0.67 0.33 0.95\nSr\n0.67 0.33 0.55\nSr\n0.33 0.67 0.05\nZn\n0.16 0.31 0.75\nZn\n0.84 0.16 0.25\nZn\n0.31 0.16 0.25\nZn\n0.69 0.84 0.75\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.84 0.69 0.25\nZn\n0.16 0.84 0.75", + "slices": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn 0 5 - o o 0 5 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 6 o + o 0 6 o o o 0 10 - o o 0 10 o o o 0 9 o + o 0 9 o o o 0 9 + + o 0 11 o o o 0 4 o o o 0 3 o o o 0 7 o o o 1 4 o o o 1 4 + o o 1 11 o - o 1 11 + o o 1 8 o o + 1 8 + o + 1 8 + + + 1 6 o o + 1 7 o o o 1 7 o - o 1 3 o o + 1 3 o - + 1 3 + o + 1 5 o o + 1 2 o o o 1 10 o o + 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 4 o o o 2 4 + o o 2 11 o - o 2 11 + o o 2 7 o o o 2 7 o - o 2 5 o o o 2 10 o o o 3 5 - o o 3 5 o + o 3 8 o + o 3 8 o o o 3 8 + + o 3 11 o o - 3 6 o + o 3 6 o o o 3 10 - o o 3 10 o o o 3 4 o o - 3 7 o o - 4 7 - - o 4 7 o o o 4 11 o o o 4 11 o - o 4 9 o o o 4 8 o o + 5 10 o o o 5 10 o - o 5 6 o o o 5 6 + o o 5 8 + o o 5 9 + o o 6 8 o o o 6 9 o o o 6 10 - - o 6 10 o o o 7 11 o o o 7 11 + o o 7 9 + + o 7 8 + + + 8 11 o - - 8 10 - - o 9 10 - - o 9 11 o - o " + }, + { + "local_env": "P4/mmm\nTi (1a) [Ga][Ga]1[Ga]2[Ga]3[Ga][Ti]4562[Ga]1[Ga]1[Ga]5[Ga]([Ga]34)[Ga]61.[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Ti@]23[Ga][Ti@@]41[Ga][Ti@]15[Ga]4[Ga]4[Ga]3[Ti@@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Ti]452[Ni]263[Ga]5[Ga]4[Ga]3[Ti]4[Ga]1[Ni]134[Ga]2[Ga]61", + "composition": "Ga5NiTi", + "cif_symmetrized": "data_TiGa5Ni\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiGa5Ni\n_chemical_formula_sum 'Ti1 Ga5 Ni1'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.29 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGa5Ni\n_chemical_formula_sum 'Ti1 Ga5 Ni1'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.29 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.5 0.0 0.71 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nGa 1 2.8\nGa 2 2.7 1 132\nGa 1 2.8 2 63 3 -56\nGa 4 2.7 3 48 2 180\nGa 2 2.8 4 58 1 -76\nNi 3 2.5 5 53 2 48", + "mbid": "mb-log-kvrh-09656", + "atom_sequences": "Ti Ga Ga Ga Ga Ga Ni", + "atom_sequences_plusplus": "Ti Ga Ga Ga Ga Ga Ni 4.14 4.14 6.43 90 90 90", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 90\nTi\n0.00 0.00 0.00\nGa\n0.00 0.50 0.29\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.50 0.00 0.71\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", + "slices": "Ti Ga Ga Ga Ga Ga Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "I-42d\nK (2a) [O][K].[O].[O].[O].[O].[O].[O].[O]\nCo (2b) [O][Co]([O])([O])[O]\nO (4d) [Co]O[Co]", + "composition": "Co2K2O4", + "cif_symmetrized": "data_KCoO2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K4 Co4 O8'\n_cell_volume 250.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.0 0.5 1.0\n O O2 8 0.13 0.25 0.62 1.0\n", + "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 96.22\n_cell_angle_beta 116.48\n_cell_angle_gamma 116.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 125.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.5 0.25 0.75 1.0\n K K5 1 1.0 0.5 0.5 1.0\n Co Co6 1 0.5 0.75 0.25 1.0\n Co Co7 1 0.0 0.0 0.0 1.0\n O O0 1 0.12 0.38 0.99 1.0\n O O1 1 0.38 0.01 0.13 1.0\n O O2 1 0.62 0.74 0.63 1.0\n O O3 1 0.88 0.87 0.26 1.0\n", + "zmatrix": "K\nK 1 3.4\nCo 2 3.4 1 73\nCo 1 3.4 3 53 2 -96\nO 1 3.2 4 105 3 90\nO 4 1.9 2 34 1 -104\nO 3 1.9 1 34 2 -104\nO 3 1.9 2 53 7 130", + "mbid": "mb-log-kvrh-09662", + "atom_sequences": "K K Co Co O O O O", + "atom_sequences_plusplus": "K K Co Co O O O O 5.53 5.53 5.53 96 116 116", + "crystal_text_llm": "5.5 5.5 5.5\n96 116 116\nK\n0.50 0.25 0.75\nK\n1.00 0.50 0.50\nCo\n0.50 0.75 0.25\nCo\n0.00 0.00 0.00\nO\n0.12 0.38 0.99\nO\n0.38 0.01 0.13\nO\n0.62 0.74 0.63\nO\n0.88 0.87 0.26", + "slices": "K K Co Co O O O O 0 3 o o o 0 3 o o + 0 3 + o + 0 3 + + + 0 7 - - o 0 7 o o + 0 1 - - o 0 1 - o o 0 1 o o o 0 1 o o + 0 6 o o o 0 6 o - o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o o + 1 5 o o o 1 5 + + + 1 2 o - o 1 2 o o o 1 2 + o o 1 2 + o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 + o o 1 4 + o - 1 4 + o o 2 4 o o - 2 5 o + o 2 6 o o o 2 7 o o o 3 6 - - - 3 7 - - o 3 4 o o - 3 5 o o o " + }, + { + "local_env": "R3c\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nO (6b) [Ga]O[Ga][Bi].[Bi]", + "composition": "Bi2Ga2O6", + "cif_symmetrized": "data_GaBiO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 13.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga6 Bi6 O18'\n_cell_volume 375.15\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 6 0.0 0.0 0.49 1.0\n Bi Bi1 6 0.0 0.0 0.21 1.0\n O O2 18 0.02 0.58 0.76 1.0\n", + "cif_p1": "data_GaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 60.0\n_cell_angle_beta 60.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga2 Bi2 O6'\n_cell_volume 125.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.47 0.49 0.02 1.0\n Ga Ga1 1 0.97 0.99 0.02 1.0\n Bi Bi2 1 0.64 0.21 0.57 1.0\n Bi Bi3 1 0.14 0.71 0.57 1.0\n O O4 1 0.77 0.27 0.91 1.0\n O O5 1 0.77 0.82 0.5 1.0\n O O6 1 0.77 0.68 0.05 1.0\n O O7 1 0.27 0.32 0.91 1.0\n O O8 1 0.27 0.18 0.5 1.0\n O O9 1 0.27 0.77 0.05 1.0\n", + "zmatrix": "Ga\nGa 1 4.0\nBi 1 3.3 2 58\nBi 1 3.6 2 61 3 84\nO 3 2.5 2 82 4 -102\nO 2 2.0 5 36 3 126\nO 2 2.0 1 14 3 38\nO 3 2.3 4 36 5 46\nO 1 2.0 3 43 8 -57\nO 1 2.0 4 42 7 -116", + "mbid": "mb-log-kvrh-09666", + "atom_sequences": "Ga Ga Bi Bi O O O O O O", + "atom_sequences_plusplus": "Ga Ga Bi Bi O O O O O O 5.64 5.58 5.58 60 60 90", + "crystal_text_llm": "5.6 5.6 5.6\n59 60 89\nGa\n0.47 0.49 0.02\nGa\n0.97 0.99 0.02\nBi\n0.64 0.21 0.57\nBi\n0.14 0.71 0.57\nO\n0.77 0.27 0.91\nO\n0.77 0.82 0.50\nO\n0.77 0.68 0.05\nO\n0.27 0.32 0.91\nO\n0.27 0.18 0.50\nO\n0.27 0.77 0.05", + "slices": "Ga Ga Bi Bi O O O O O O 0 7 o o - 0 8 o o o 0 9 o o o 0 4 o o - 0 5 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 4 o + - 1 9 + o o 1 8 + + - 1 7 + + - 2 8 o o o 2 9 o - + 2 6 o o o 2 7 o o o 2 5 o - o 2 4 o o o 3 4 - o o 3 6 - o + 3 5 - o o 3 8 o + o 3 7 o o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Ac]1234[Ac]567[Ac]891[Pr]1%1045[Ac]45%11[Ac@@]%122[Ac@@]34[Ac@]27[Ac@]36[Ac@]48[Ac@]9%12[Ac]154[Ac]%10%1123\nAc (6h) [Pr@@]123[Ac@]45[Ac@@]61[Ac@@]17[Ac@@]85[Ac]59%10[Ac]%1134[Ac]34%125[Ac]5%132[Pr]613[Ac]%12%13([Pr]9%1145)[Pr@]78%10", + "composition": "Ac6Pr2", + "cif_symmetrized": "data_Ac3Pr\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ac3Pr\n_chemical_formula_sum 'Ac6 Pr2'\n_cell_volume 343.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 6 0.17 0.34 0.25 1.0\n Pr Pr1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ac3Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac3Pr\n_chemical_formula_sum 'Ac6 Pr2'\n_cell_volume 343.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.17 0.34 0.25 1.0\n Ac Ac1 1 0.66 0.83 0.25 1.0\n Ac Ac2 1 0.17 0.83 0.25 1.0\n Ac Ac3 1 0.83 0.66 0.75 1.0\n Ac Ac4 1 0.34 0.17 0.75 1.0\n Ac Ac5 1 0.83 0.17 0.75 1.0\n Pr Pr6 1 0.33 0.67 0.75 1.0\n Pr Pr7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ac\nAc 1 3.9\nAc 1 3.9 2 60\nAc 2 3.9 1 90 3 126\nAc 4 3.9 1 45 2 -180\nAc 5 3.9 4 60 2 126\nPr 1 3.9 3 60 2 70\nPr 6 3.9 5 60 4 -70", + "mbid": "mb-log-kvrh-09668", + "atom_sequences": "Ac Ac Ac Ac Ac Ac Pr Pr", + "atom_sequences_plusplus": "Ac Ac Ac Ac Ac Ac Pr Pr 7.89 7.89 6.37 90 90 120", + "crystal_text_llm": "7.9 7.9 6.4\n90 90 119\nAc\n0.17 0.34 0.25\nAc\n0.66 0.83 0.25\nAc\n0.17 0.83 0.25\nAc\n0.83 0.66 0.75\nAc\n0.34 0.17 0.75\nAc\n0.83 0.17 0.75\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25", + "slices": "Ac Ac Ac Ac Ac Ac Pr Pr 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "I4/mmm\nO (1a) [Co]O[Co][Co][Co].[Li].[Li]\nCo (1b) [O][Co](F)(F)([O])([O])[O]\nLi (2e) [Li]F.[F].[F].[F].[F].[F]\nF (2e) [Li]F.[Li].[Li].[Li].[Li].[Li]\nLi (2e) [Li]F.[O].[F].[F].[F].[F]\nF (2e) [Li][Li].[Li][Li].[Li]F.[Co]", + "composition": "CoF4Li4O", + "cif_symmetrized": "data_Li4CoOF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 20.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li4CoOF4\n_chemical_formula_sum 'Li8 Co2 O2 F8'\n_cell_volume 178.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.1 1.0\n Li Li1 4 0.0 0.0 0.3 1.0\n Co Co2 2 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.0 0.0 1.0\n F F4 4 0.0 0.0 0.2 1.0\n F F5 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Li4CoOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 10.69\n_cell_angle_alpha 97.84\n_cell_angle_beta 97.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4CoOF4\n_chemical_formula_sum 'Li4 Co1 O1 F4'\n_cell_volume 89.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 0.99 1.0\n Li Li1 1 0.2 0.2 0.41 1.0\n Li Li2 1 0.8 0.8 0.6 1.0\n Li Li3 1 0.4 0.4 0.8 1.0\n Co Co4 1 0.6 0.6 0.2 1.0\n O O5 1 0.1 0.1 0.2 1.0\n F F6 1 0.49 0.49 0.99 1.0\n F F7 1 0.71 0.71 0.41 1.0\n F F8 1 0.3 0.3 0.6 1.0\n F F9 1 0.9 0.9 0.8 1.0\n", + "zmatrix": "Li\nLi 1 6.5\nLi 2 2.9 1 26\nLi 3 2.9 1 46 2 0\nCo 2 3.0 3 92 4 180\nO 5 2.1 2 46 3 180\nF 4 2.0 1 45 3 -180\nF 3 2.0 2 45 5 0\nF 4 2.0 3 46 2 0\nF 3 2.0 4 46 1 0", + "mbid": "mb-log-kvrh-09669", + "atom_sequences": "Li Li Li Li Co O F F F F", + "atom_sequences_plusplus": "Li Li Li Li Co O F F F F 2.92 2.92 10.69 97 97 90", + "crystal_text_llm": "2.9 2.9 10.7\n97 97 90\nLi\n1.00 1.00 0.99\nLi\n0.20 0.20 0.41\nLi\n0.80 0.80 0.60\nLi\n0.40 0.40 0.80\nCo\n0.60 0.60 0.20\nO\n0.10 0.10 0.20\nF\n0.49 0.49 0.99\nF\n0.71 0.71 0.41\nF\n0.30 0.30 0.60\nF\n0.90 0.90 0.80", + "slices": "Li Li Li Li Co O F F F F 0 9 o o o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 + + + 1 5 o o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 8 o o o 2 7 o o o 2 8 o o o 2 8 o + o 2 8 + o o 2 8 + + o 2 9 o o o 3 8 o o o 3 9 - - o 3 9 - o o 3 9 o - o 3 9 o o o 3 6 o o o 4 6 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o 4 7 o o o " + }, + { + "local_env": "I4_1/a\nW (2a) [O][W]([O])([O])[O]\nPb (2b) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (8f) O=[W]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 12.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 379.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.0 0.5 1.0\n W W1 4 0.0 0.0 0.0 1.0\n O O2 16 0.14 0.26 0.33 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 7.28\n_cell_angle_alpha 112.48\n_cell_angle_beta 112.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 189.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb10 1 0.38 0.12 0.75 1.0\n Pb Pb11 1 0.62 0.88 0.25 1.0\n W W8 1 0.88 0.62 0.75 1.0\n W W9 1 0.12 0.38 0.25 1.0\n O O0 1 0.19 0.57 0.91 1.0\n O O1 1 0.35 0.69 0.41 1.0\n O O2 1 0.07 0.22 0.41 1.0\n O O3 1 0.72 0.85 0.91 1.0\n O O4 1 0.28 0.15 0.09 1.0\n O O5 1 0.93 0.78 0.59 1.0\n O O6 1 0.65 0.31 0.59 1.0\n O O7 1 0.81 0.43 0.09 1.0\n", + "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 1 32 3 -180\nO 1 2.7 4 77 3 88\nO 4 1.8 2 36 3 53\nO 4 1.8 1 27 6 -136\nO 3 1.8 6 74 5 -45\nO 4 1.8 7 108 6 119\nO 3 1.8 2 27 8 -116\nO 3 1.8 1 36 8 -145\nO 2 2.7 10 73 9 -58", + "mbid": "mb-log-kvrh-09675", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.57 5.57 7.28 112 112 90", + "crystal_text_llm": "5.6 5.6 7.3\n112 112 90\nPb\n0.38 0.12 0.75\nPb\n0.62 0.88 0.25\nW\n0.88 0.62 0.75\nW\n0.12 0.38 0.25\nO\n0.19 0.57 0.91\nO\n0.35 0.69 0.41\nO\n0.07 0.22 0.41\nO\n0.72 0.85 0.91\nO\n0.28 0.15 0.09\nO\n0.93 0.78 0.59\nO\n0.65 0.31 0.59\nO\n0.81 0.43 0.09", + "slices": "Pb Pb W W O O O O O O O O 0 9 - - o 0 6 o o o 0 8 o o + 0 4 o o o 0 5 o - o 0 7 o - o 0 10 o o o 0 11 o o + 1 4 o o - 1 5 o o o 1 8 o + o 1 10 o + o 1 11 o o o 1 7 o o - 1 9 o o o 1 6 + + o 2 10 o o o 2 7 o o o 2 4 + o o 2 9 o o o 3 6 o o o 3 11 - o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Si]12[Ni]3[Si@]45[Ni@@]61[Si@]17[Ni]89%106[Ni@]62[Si]2%113[Ni]3%12%134[Ni]451[Ni]19%11%12[Ni]57%10[Si@@]86[Ni@]23[Si]%13415\nNi (2c) [Si]1234[Ni@]56[Ni@@]71[Si]186[Ni]69%103[Ni]3%114[Ni@@]42[Si@]79[Ni@]28[Si]%10%114[Ni@@]12[Si@]563\nSi (2d) [Ni]1234[Ni@]56[Si]7892[Ni]2%103[Ni@]31[Ni]147[Ni@]45[Ni]579[Ni@]62[Ni@]%105[Ni@@]83[Ni@@]147", + "composition": "Ni4Si2", + "cif_symmetrized": "data_SiNi2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SiNi2\n_chemical_formula_sum 'Si2 Ni4'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.33 0.67 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi2\n_chemical_formula_sum 'Si2 Ni4'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n Ni Ni2 1 0.33 0.67 0.25 1.0\n Ni Ni3 1 0.67 0.33 0.75 1.0\n Ni Ni4 1 0.0 0.0 0.5 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSi 1 3.4\nNi 1 2.3 2 48\nNi 2 2.3 1 48 3 180\nNi 2 2.6 3 61 1 -60\nNi 5 2.5 3 61 1 -74", + "mbid": "mb-log-kvrh-09678", + "atom_sequences": "Si Si Ni Ni Ni Ni", + "atom_sequences_plusplus": "Si Si Ni Ni Ni Ni 3.9 3.9 4.98 90 90 120", + "crystal_text_llm": "3.9 3.9 5.0\n90 90 119\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00", + "slices": "Si Si Ni Ni Ni Ni 0 5 o o o 0 5 + o o 0 5 + + o 0 4 o o o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o - o 0 2 + o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o + + 1 5 o o + 1 5 + + + 1 2 o o o 1 2 o o + 2 5 o + o 2 5 o o o 2 5 + + o 2 4 o + o 2 4 o o o 2 4 + + o 3 4 o o o 3 4 + o o 3 4 + + o 3 5 o o + 3 5 + o + 3 5 + + + 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Pnma\nRu (4c) [Ru]1[Sb][Ru]234([Sb]1)[Sb][Ru]1[Sb]3[Ru][Sb]2[Ru][Sb]41\nSb (4c) [Sb]1[Ru]2[Ru][Ru@@]34[Ru]1[Sb][Ru]([Sb]23)[Ru]4", + "composition": "Ru4Sb4", + "cif_symmetrized": "data_SbRu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.96\n_cell_length_b 3.8\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SbRu\n_chemical_formula_sum 'Sb4 Ru4'\n_cell_volume 150.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.2 0.25 0.42 1.0\n Ru Ru1 4 0.01 0.25 0.79 1.0\n", + "cif_p1": "data_SbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.96\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRu\n_chemical_formula_sum 'Sb4 Ru4'\n_cell_volume 150.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb4 1 0.75 0.8 0.42 1.0\n Sb Sb5 1 0.25 0.2 0.58 1.0\n Sb Sb6 1 0.75 0.3 0.08 1.0\n Sb Sb7 1 0.25 0.7 0.92 1.0\n Ru Ru0 1 0.75 0.99 0.79 1.0\n Ru Ru1 1 0.25 0.01 0.21 1.0\n Ru Ru2 1 0.75 0.49 0.71 1.0\n Ru Ru3 1 0.25 0.51 0.29 1.0\n", + "zmatrix": "Sb\nSb 1 4.2\nSb 1 3.7 2 58\nSb 2 3.7 1 58 3 180\nRu 4 2.7 1 45 2 159\nRu 3 2.7 2 45 1 -159\nRu 1 2.6 4 44 2 -50\nRu 2 2.6 3 44 1 50", + "mbid": "mb-log-kvrh-09685", + "atom_sequences": "Sb Sb Sb Sb Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sb Sb Sb Sb Ru Ru Ru Ru 3.8 5.96 6.66 90 90 90", + "crystal_text_llm": "3.8 6.0 6.7\n90 90 90\nSb\n0.75 0.80 0.42\nSb\n0.25 0.20 0.58\nSb\n0.75 0.30 0.08\nSb\n0.25 0.70 0.92\nRu\n0.75 0.99 0.79\nRu\n0.25 0.01 0.21\nRu\n0.75 0.49 0.71\nRu\n0.25 0.51 0.29", + "slices": "Sb Sb Sb Sb Ru Ru Ru Ru 0 7 o o o 0 7 + o o 0 5 o + o 0 5 + + o 0 6 o o o 0 4 o o o 1 4 - - o 1 4 o - o 1 6 - o o 1 6 o o o 1 5 o o o 1 7 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 4 o - - 2 6 o o - 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 7 o o + 3 5 o + + 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nAl (1a) [Li][Al]([Li])([Li])[Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][Li].[Li][Li].[Li][Li].[Li][Al].[Li].[Li].[Al].[Al].[Al]\nLi (2d) [Li][Li].[Li][Al].[Li][Al].[Li][Al].[Li][Al].[Li].[Li].[Li]", + "composition": "AlLi3", + "cif_symmetrized": "data_Li3Al\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 8.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3Al\n_chemical_formula_sum 'Li6 Al2'\n_cell_volume 134.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 135.68\n_cell_angle_beta 135.68\n_cell_angle_gamma 64.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al\n_chemical_formula_sum 'Li3 Al1'\n_cell_volume 67.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 2.9 1 62\nAl 1 2.9 2 62 3 -116", + "mbid": "mb-log-kvrh-09695", + "atom_sequences": "Li Li Li Al", + "atom_sequences_plusplus": "Li Li Li Al 5.19 5.19 5.19 135 135 64", + "crystal_text_llm": "5.2 5.2 5.2\n135 135 64\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", + "slices": "Li Li Li Al 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [Co]12[Ge@@]34[Co@@]56[Ge@@]71[Co]1895[Co]5%107[Ge@@]72[Co]2%11%123[Co]3%134[Ge@@]6([Co]15%113)[Co@@]18[Ge@@]%12%13[Co@]72[Ge@@]9%101\nGe (2c) [Co]12[Co@]34[Co]567[Co@]82[Co]29%10[Co@]%111[Co]1%123[Co@]45[Co@]([Co@@]2%111)([Co@@]689)[Ge@@]7%10%12\nCo (2d) [Co]12[Co@]34[Ge@]51[Co@@]16[Ge@]73[Co]3895[Ge@]2([Co]18)[Co@]12[Ge@@]43[Co@]71[Ge@@]692", + "composition": "Co4Ge2", + "cif_symmetrized": "data_Co2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Co2Ge\n_chemical_formula_sum 'Co4 Ge2'\n_cell_volume 69.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Co Co1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Co2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Ge\n_chemical_formula_sum 'Co4 Ge2'\n_cell_volume 69.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.33 0.67 0.75 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n Co Co3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Co\nCo 1 4.4\nCo 2 2.5 1 32\nCo 2 2.6 3 62 1 60\nGe 1 2.3 4 47 3 90\nGe 4 2.3 1 47 2 50", + "mbid": "mb-log-kvrh-09697", + "atom_sequences": "Co Co Co Co Ge Ge", + "atom_sequences_plusplus": "Co Co Co Co Ge Ge 4.01 4.01 5.02 90 90 120", + "crystal_text_llm": "4.0 4.0 5.0\n90 90 119\nCo\n0.33 0.67 0.75\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCo\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", + "slices": "Co Co Co Co Ge Ge 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 1 o + + 0 1 o o + 0 1 + + + 0 5 o o o 0 5 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 1 2 o o - 1 2 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 3 - o o 2 3 - - o 2 3 o o o 2 4 - o o 2 4 - - o 2 4 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "Cmc2_1\nO (2a) [Fe]O[Fe]([Na])[Na]\nFe (2a) [O][Fe]([O])([O])[O]\nO (4b) [Na]O[Fe].[Na][Na]\nNa (4b) [O][Na].[O].[O].[O].[O]", + "composition": "Fe2Na4O6", + "cif_symmetrized": "data_Na2FeO3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 11.34\n_cell_length_b 6.15\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na8 Fe4 O12'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.17 0.33 0.99 1.0\n Fe Fe1 4 0.0 0.17 0.45 1.0\n O O2 8 0.14 0.29 0.51 1.0\n O O3 4 0.0 0.11 0.09 1.0\n", + "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 6.45\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 61.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 177.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.84 0.67 0.51 1.0\n Na Na1 1 0.49 0.67 0.01 1.0\n Na Na2 1 0.51 0.33 0.51 1.0\n Na Na3 1 0.16 0.33 0.01 1.0\n Fe Fe4 1 0.83 0.0 0.05 1.0\n Fe Fe5 1 0.17 0.0 0.55 1.0\n O O6 1 0.85 0.72 0.99 1.0\n O O7 1 0.43 0.72 0.49 1.0\n O O8 1 0.57 0.28 0.99 1.0\n O O9 1 0.15 0.28 0.49 1.0\n O O10 1 0.89 0.0 0.41 1.0\n O O11 1 0.11 0.0 0.91 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 2 3.3 1 66\nNa 3 3.3 2 66 1 -180\nFe 3 3.2 4 68 2 -79\nFe 4 3.4 3 65 5 103\nO 1 2.5 3 97 2 153\nO 3 2.3 1 39 2 -62\nO 3 2.5 8 97 7 36\nO 6 1.8 3 34 4 -55\nO 5 1.9 3 47 9 -12\nO 6 1.9 10 104 9 51", + "mbid": "mb-log-kvrh-09698", + "atom_sequences": "Na Na Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe Fe O O O O O O 6.15 6.45 5.1 90 90 61", + "crystal_text_llm": "6.1 6.4 5.1\n90 90 61\nNa\n0.84 0.67 0.51\nNa\n0.49 0.67 0.01\nNa\n0.51 0.33 0.51\nNa\n0.16 0.33 0.01\nFe\n0.83 0.00 0.05\nFe\n0.17 0.00 0.55\nO\n0.85 0.72 0.99\nO\n0.43 0.72 0.49\nO\n0.57 0.28 0.99\nO\n0.15 0.28 0.49\nO\n0.89 0.00 0.41\nO\n0.11 0.00 0.91", + "slices": "Na Na Na Na Fe Fe O O O O O O 0 7 o o o 0 9 + o o 0 10 o + o 0 6 o o - 0 6 o o o 1 8 o o - 1 11 o + - 1 7 o o - 1 7 o o o 1 6 o o - 2 9 o o o 2 10 o o o 2 8 o o - 2 8 o o o 2 7 o o o 3 11 o o - 3 9 o o - 3 9 o o o 3 6 - o - 3 8 o o - 4 6 o - - 4 8 o o - 4 11 + o - 4 10 o o o 5 10 - o o 5 11 o o o 5 7 o - o 5 9 o o o " + }, + { + "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Fe]O[Fe]", + "composition": "CaFeO3", + "cif_symmetrized": "data_CaFeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 56.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 56.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ca\nFe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 1 55 3 120", + "mbid": "mb-log-kvrh-09700", + "atom_sequences": "Ca Fe O O O", + "atom_sequences_plusplus": "Ca Fe O O O 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCa\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Ca Fe O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Cu]1234[Co@]56[Co@]73[Cu]3894[Co@]42[Co@@]21[Cu]1%106[Co@]65[Co@@]5%11[Cu]%12%13%146[Co@@]21[Co@@]1%13[Co@@]26[Co@]34[Cu]3492[Co@@]78[Co@@]54[Cu]%11%1416[Ho@]%10%123\nCu (2c) [Cu]123[Ho]4567[Co]89%102[Ho]2%11%121[Co]1%1334[Co]34%146[Cu]65[Co]5%1578[Co]789%12[Cu]92[Co]%1113([Cu]%10%13457)[Ho]%146%1589\nCo (3g) [Co]12345[Co]6789[Cu]%10%111[Ho]1%124[Ho]4%133[Cu]326[Ho]268[Ho]89%10[Cu]9%10%111[Co]1%1157[Cu]5432[Co]%12%1391[Co]68%10%115", + "composition": "Co3Cu2Ho", + "cif_symmetrized": "data_HoCo3Cu2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoCo3Cu2\n_chemical_formula_sum 'Ho1 Co3 Cu2'\n_cell_volume 83.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoCo3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCo3Cu2\n_chemical_formula_sum 'Ho1 Co3 Cu2'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.0 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ho\nCo 1 3.2\nCo 2 2.4 1 67\nCo 2 2.4 1 67 3 -139\nCu 2 2.5 3 60 1 -65\nCu 2 2.5 4 60 5 38", + "mbid": "mb-log-kvrh-09708", + "atom_sequences": "Ho Co Co Co Cu Cu", + "atom_sequences_plusplus": "Ho Co Co Co Cu Cu 4.88 4.88 4.07 90 90 119", + "crystal_text_llm": "4.9 4.9 4.1\n90 90 119\nHo\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.33 0.67 0.00", + "slices": "Ho Co Co Co Cu Cu 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 1 5 o o o 1 5 o o + 1 2 o + o 1 2 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o o + 2 5 o - o 2 5 o - + 2 3 o - o 2 3 + o o 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "R3c\nAl (2a) [O][Al]([O])([O])([O])([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (6b) [Al]O[Al][Bi].[Bi]", + "composition": "Al2Bi2O6", + "cif_symmetrized": "data_AlBiO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 13.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al6 Bi6 O18'\n_cell_volume 341.03\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.0 0.0 0.22 1.0\n Bi Bi1 6 0.0 0.0 0.49 1.0\n O O2 18 0.12 0.78 0.29 1.0\n", + "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 59.46\n_cell_angle_beta 59.46\n_cell_angle_gamma 59.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al2 Bi2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.72 0.72 0.72 1.0\n Al Al7 1 0.22 0.22 0.22 1.0\n Bi Bi5 1 0.99 0.99 0.99 1.0\n Bi Bi8 1 0.49 0.49 0.49 1.0\n O O0 1 0.45 0.92 0.01 1.0\n O O1 1 0.95 0.51 0.42 1.0\n O O2 1 0.01 0.45 0.92 1.0\n O O4 1 0.51 0.42 0.95 1.0\n O O6 1 0.42 0.95 0.51 1.0\n O O9 1 0.92 0.01 0.45 1.0\n", + "zmatrix": "Al\nAl 1 6.7\nBi 1 3.7 2 180\nBi 1 3.0 2 0 3 60\nO 4 2.5 2 79 1 -121\nO 1 2.0 4 51 5 -81\nO 4 2.5 2 79 5 120\nO 1 2.0 4 51 6 -120\nO 1 2.0 4 51 8 -120\nO 4 2.5 6 69 8 -101", + "mbid": "mb-log-kvrh-09729", + "atom_sequences": "Al Al Bi Bi O O O O O O", + "atom_sequences_plusplus": "Al Al Bi Bi O O O O O O 5.46 5.46 5.46 59 59 59", + "crystal_text_llm": "5.5 5.5 5.5\n59 59 59\nAl\n0.72 0.72 0.72\nAl\n0.22 0.22 0.22\nBi\n0.99 0.99 0.99\nBi\n0.49 0.49 0.49\nO\n0.45 0.92 0.01\nO\n0.95 0.51 0.42\nO\n0.01 0.45 0.92\nO\n0.51 0.42 0.95\nO\n0.42 0.95 0.51\nO\n0.92 0.01 0.45", + "slices": "Al Al Bi Bi O O O O O O 0 7 o o o 0 8 o o o 0 4 o o + 0 5 o o o 0 6 + o o 0 9 o + o 1 9 - o o 1 6 o o - 1 5 - o o 1 4 o - o 1 8 o - o 1 7 o o - 2 5 o o + 2 7 o + o 2 9 o + + 2 8 + o o 2 4 + o + 2 6 + + o 3 7 o o o 3 6 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "C2/c\nCo (2b) [O][Co]([O])([O])([O])([O])[O]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O]\nO (4f) [Bi][Co]O[Bi]\nO (4f) [Co]O[Co].[Bi]", + "composition": "Bi2Co2O8", + "cif_symmetrized": "data_CoBiO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.7\n_cell_length_b 6.81\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CoBiO4\n_chemical_formula_sum 'Co4 Bi4 O16'\n_cell_volume 332.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.25 0.25 0.25 1.0\n Bi Bi1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.06 0.25 1.0\n O O3 8 0.25 0.25 0.47 1.0\n", + "cif_p1": "data_CoBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 6.81\n_cell_angle_alpha 56.64\n_cell_angle_beta 56.64\n_cell_angle_gamma 88.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiO4\n_chemical_formula_sum 'Co2 Bi2 O8'\n_cell_volume 166.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.0 0.0 1.0\n Bi Bi2 1 0.0 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n O O4 1 0.72 0.78 1.0 1.0\n O O5 1 0.25 0.75 0.44 1.0\n O O6 1 0.75 0.25 0.94 1.0\n O O7 1 0.78 0.72 0.5 1.0\n O O8 1 0.22 0.28 0.5 1.0\n O O9 1 0.25 0.75 0.06 1.0\n O O10 1 0.75 0.25 0.56 1.0\n O O11 1 0.28 0.22 0.0 1.0\n", + "zmatrix": "Co\nCo 1 5.5\nBi 1 3.1 2 28\nBi 2 3.1 3 67 1 -110\nO 1 7.6 3 119 2 -79\nO 1 1.9 3 136 5 31\nO 5 3.5 6 65 1 48\nO 7 2.7 5 66 6 29\nO 1 1.9 3 46 6 -12\nO 1 1.9 6 84 9 -91\nO 7 2.6 8 62 9 35\nO 2 1.9 4 46 3 -50", + "mbid": "mb-log-kvrh-09734", + "atom_sequences": "Co Co Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "Co Co Bi Bi O O O O O O O O 6.16 6.16 6.81 56 56 88", + "crystal_text_llm": "6.2 6.2 6.8\n56 56 88\nCo\n0.00 0.50 0.50\nCo\n0.50 0.00 0.00\nBi\n0.00 0.00 0.50\nBi\n0.00 0.00 0.00\nO\n0.72 0.78 1.00\nO\n0.25 0.75 0.44\nO\n0.75 0.25 0.94\nO\n0.78 0.72 0.50\nO\n0.22 0.28 0.50\nO\n0.25 0.75 0.06\nO\n0.75 0.25 0.56\nO\n0.28 0.22 0.00", + "slices": "Co Co Bi Bi O O O O O O O O 0 10 - o o 0 6 - o o 0 7 - o o 0 8 o o o 0 9 o o o 0 5 o o o 1 9 o - o 1 5 o - o 1 11 o o o 1 4 o - - 1 10 o o - 1 6 o o - 2 7 - - o 2 4 - - o 2 10 - o o 2 5 o - o 2 11 o o o 2 8 o o o 3 4 - - - 3 7 - - o 3 6 - o - 3 9 o - o 3 8 o o - 3 11 o o o " + }, + { + "local_env": "Immm\nPd (1a) [O][Pd]([O])([O])[O]\nAg (2i) [O][Ag]([Ag])([Ag])([Ag])[O].[O].[O]\nO (2j) [Pd]O[Pd]([Ag])[Ag].[Ag][Ag]", + "composition": "Ag2O2Pd", + "cif_symmetrized": "data_Ag2PdO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.06\n_cell_length_b 4.6\n_cell_length_c 10.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ag2PdO2\n_chemical_formula_sum 'Ag4 Pd2 O4'\n_cell_volume 143.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.0 0.0 0.36 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_Ag2PdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.6\n_cell_length_c 5.8\n_cell_angle_alpha 113.34\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2PdO2\n_chemical_formula_sum 'Ag2 Pd1 O2'\n_cell_volume 71.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag3 1 0.36 0.36 0.72 1.0\n Ag Ag4 1 0.64 0.64 0.28 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n O O0 1 0.64 0.14 0.27 1.0\n O O1 1 0.36 0.86 0.73 1.0\n", + "zmatrix": "Ag\nAg 1 3.6\nPd 2 3.1 1 66\nO 3 2.1 2 48 1 -56\nO 1 2.3 2 50 4 180", + "mbid": "mb-log-kvrh-09745", + "atom_sequences": "Ag Ag Pd O O", + "atom_sequences_plusplus": "Ag Ag Pd O O 3.06 4.6 5.8 113 105 90", + "crystal_text_llm": "3.1 4.6 5.8\n113 105 89\nAg\n0.36 0.36 0.72\nAg\n0.64 0.64 0.28\nPd\n0.00 0.00 0.00\nO\n0.64 0.14 0.27\nO\n0.36 0.86 0.73", + "slices": "Ag Ag Pd O O 0 3 - o o 0 3 o o o 0 4 o o o 0 4 o - o 0 1 o o + 1 3 o + o 1 3 o o o 1 4 o o o 1 4 + o o 2 4 - - - 2 4 o - - 2 3 - o o 2 3 o o o " + }, + { + "local_env": "I4/mcm\nRu (2a) [Sn][Ru]12[Sn][Ru]34([Sn]1)([Sn]2)[Sn][Ru]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Ru]2345[Sn][Ru]6781[Sn][Ru]19%108[Sn]6[Sn]4[Ru]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", + "composition": "Ru2Sn4", + "cif_symmetrized": "data_Sn2Ru\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Sn2Ru\n_chemical_formula_sum 'Sn8 Ru4'\n_cell_volume 241.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.16 0.34 0.0 1.0\n Ru Ru1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sn2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Ru\n_chemical_formula_sum 'Sn4 Ru2'\n_cell_volume 120.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.83 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.17 1.0\n Ru Ru0 1 0.25 0.25 0.0 1.0\n Ru Ru1 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRu 4 2.8 3 53 2 -63\nRu 3 2.8 4 53 5 81", + "mbid": "mb-log-kvrh-09747", + "atom_sequences": "Sn Sn Sn Sn Ru Ru", + "atom_sequences_plusplus": "Sn Sn Sn Sn Ru Ru 5.4 5.4 5.4 106 106 115", + "crystal_text_llm": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.83\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.17\nRu\n0.25 0.25 0.00\nRu\n0.75 0.75 0.00", + "slices": "Sn Sn Sn Sn Ru Ru 0 3 o - o 0 3 o - + 0 3 + o + 0 5 o o + 0 5 o - + 0 1 o o o 0 1 + o + 0 4 o o + 0 4 + o + 0 2 o o + 0 2 o - o 1 5 - - o 1 5 o o + 1 3 o o + 1 3 o - o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o + 3 5 - o o 3 5 o o o 3 4 o + o 3 4 o o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "P4/mmm\nSr (1a) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Ba][Sr]O[Sr][Ba].[Ba].[Ba]\nO (1c) [Ba]1O[Ba][Sr]1.[Sr][Sr].[Sr]\nBa (1d) [O][Ba][O].[O].[O].[O].[O]", + "composition": "BaO2Sr", + "cif_symmetrized": "data_BaSrO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural BaSrO2\n_chemical_formula_sum 'Ba1 Sr1 O2'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_BaSrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrO2\n_chemical_formula_sum 'Ba1 Sr1 O2'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ba\nSr 1 3.8\nO 1 2.7 2 45\nO 2 2.7 1 45 3 180", + "mbid": "mb-log-kvrh-09759", + "atom_sequences": "Ba Sr O O", + "atom_sequences_plusplus": "Ba Sr O O 3.84 3.84 5.43 90 90 90", + "crystal_text_llm": "3.8 3.8 5.4\n90 90 90\nBa\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Ba Sr O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nRb (2a) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]\nRb (2d) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]", + "composition": "Rb4", + "cif_symmetrized": "data_Rb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 16.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 367.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n Rb Rb1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 16.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 367.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.33 0.67 0.75 1.0\n Rb Rb2 1 0.0 0.0 0.5 1.0\n Rb Rb3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Rb\nRb 1 12.7\nRb 2 5.1 1 22\nRb 1 5.1 3 35 2 60", + "mbid": "mb-log-kvrh-09763", + "atom_sequences": "Rb Rb Rb Rb", + "atom_sequences_plusplus": "Rb Rb Rb Rb 5.08 5.08 16.47 90 90 120", + "crystal_text_llm": "5.1 5.1 16.5\n90 90 119\nRb\n0.00 0.00 0.00\nRb\n0.33 0.67 0.75\nRb\n0.00 0.00 0.50\nRb\n0.67 0.33 0.25", + "slices": "Rb Rb Rb Rb 0 1 - - - 0 1 o - - 0 1 o o - 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 - - o 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P1\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nW (1a) [O][W]([O])([O])[O]\nW (1a) [O][W]([O])([O])[O]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.56\n_cell_length_b 5.59\n_cell_length_c 7.28\n_cell_angle_alpha 112.0\n_cell_angle_beta 112.43\n_cell_angle_gamma 90.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 190.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.37 0.13 0.75 1.0\n Pb Pb1 1 0.63 0.88 0.25 1.0\n W W2 1 0.12 0.38 0.25 1.0\n W W3 1 0.88 0.62 0.75 1.0\n O O4 1 0.08 0.7 0.42 1.0\n O O5 1 0.2 0.84 0.91 1.0\n O O6 1 0.27 0.43 0.08 1.0\n O O7 1 0.34 0.21 0.41 1.0\n O O8 1 0.66 0.76 0.57 1.0\n O O9 1 0.72 0.58 0.91 1.0\n O O10 1 0.8 0.17 0.09 1.0\n O O11 1 0.93 0.3 0.59 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.59\n_cell_length_c 7.28\n_cell_angle_alpha 112.3\n_cell_angle_beta 112.46\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 190.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.38 0.12 0.75 1.0\n Pb Pb1 1 0.62 0.87 0.25 1.0\n W W2 1 0.88 0.62 0.75 1.0\n W W3 1 0.13 0.38 0.25 1.0\n O O4 1 0.19 0.57 0.92 1.0\n O O5 1 0.66 0.3 0.58 1.0\n O O6 1 0.09 0.24 0.43 1.0\n O O7 1 0.8 0.42 0.09 1.0\n O O8 1 0.93 0.79 0.59 1.0\n O O9 1 0.29 0.16 0.09 1.0\n O O10 1 0.7 0.83 0.91 1.0\n O O11 1 0.34 0.7 0.41 1.0\n", + "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 3 61 1 0\nO 1 2.7 4 78 3 87\nO 3 1.8 1 38 4 -55\nO 4 1.8 1 25 6 173\nO 2 2.7 6 64 4 -105\nO 3 1.8 2 28 6 138\nO 4 1.8 7 107 6 61\nO 3 1.8 6 107 9 118\nO 4 1.8 2 36 10 147", + "mbid": "mb-log-kvrh-09766", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.56 5.59 7.28 112 112 89", + "crystal_text_llm": "5.6 5.6 7.3\n112 112 89\nPb\n0.38 0.12 0.75\nPb\n0.62 0.87 0.25\nW\n0.88 0.62 0.75\nW\n0.13 0.38 0.25\nO\n0.19 0.57 0.92\nO\n0.66 0.30 0.58\nO\n0.09 0.24 0.43\nO\n0.80 0.42 0.09\nO\n0.93 0.79 0.59\nO\n0.29 0.16 0.09\nO\n0.70 0.83 0.91\nO\n0.34 0.70 0.41", + "slices": "Pb Pb W W O O O O O O O O 0 8 - - o 0 6 o o o 0 9 o o + 0 4 o o o 0 11 o - o 0 10 o - o 0 5 o o o 0 7 o o + 1 4 o o - 1 11 o o o 1 9 o + o 1 5 o + o 1 7 o o o 1 10 o o - 1 8 o o o 1 6 + + o 2 5 o o o 2 10 o o o 2 4 + o o 2 8 o o o 3 6 o o o 3 7 - o o 3 9 o o o 3 11 o o o " + }, + { + "local_env": "Cmcm\nMo (2c) [B][Mo]([C])([C])([C])([C])[C]\nMo (2c) [C][Mo]123([B][B][B]1)[B]B3[B]2\nB (2c) [Mo]12[Mo]3[Mo]452[Mo]267[Mo]891[Mo]132[B@]9([B@@]468)[B@]571\nC (2c) [Mo]C([Mo]1[Mo][Mo]1)([Mo])[Mo]", + "composition": "C2B2Mo4", + "cif_symmetrized": "data_BMo2C\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.12\n_cell_length_b 17.54\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BMo2C\n_chemical_formula_sum 'B4 Mo8 C4'\n_cell_volume 168.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.47 0.75 1.0\n Mo Mo1 4 0.0 0.07 0.75 1.0\n Mo Mo2 4 0.0 0.31 0.75 1.0\n C C3 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_BMo2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.12\n_cell_length_c 8.91\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2C\n_chemical_formula_sum 'B2 Mo4 C2'\n_cell_volume 84.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.47 0.94 1.0\n B B1 1 0.25 0.53 0.06 1.0\n Mo Mo4 1 0.25 0.69 0.37 1.0\n Mo Mo5 1 0.75 0.31 0.63 1.0\n Mo Mo6 1 0.25 0.93 0.86 1.0\n Mo Mo7 1 0.75 0.07 0.14 1.0\n C C2 1 0.75 0.19 0.38 1.0\n C C3 1 0.25 0.81 0.62 1.0\n", + "zmatrix": "B\nB 1 8.1\nMo 2 2.8 1 16\nMo 1 2.8 3 24 2 0\nMo 1 2.3 4 71 3 0\nMo 2 2.3 3 71 4 0\nC 6 2.1 4 0 3 -135\nC 5 2.1 3 0 4 135", + "mbid": "mb-log-kvrh-09769", + "atom_sequences": "B B Mo Mo Mo Mo C C", + "atom_sequences_plusplus": "B B Mo Mo Mo Mo C C 3.08 3.12 8.91 100 90 90", + "crystal_text_llm": "3.1 3.1 8.9\n100 90 90\nB\n0.75 0.47 0.94\nB\n0.25 0.53 0.06\nMo\n0.25 0.69 0.37\nMo\n0.75 0.31 0.63\nMo\n0.25 0.93 0.86\nMo\n0.75 0.07 0.14\nC\n0.75 0.19 0.38\nC\n0.25 0.81 0.62", + "slices": "B B Mo Mo Mo Mo C C 0 1 o o + 0 1 + o + 0 4 + o o 0 4 + - o 0 4 o o o 0 4 o - o 0 5 o + + 0 5 o o + 1 4 o o - 1 4 o - - 1 5 o + o 1 5 o o o 1 5 - + o 1 5 - o o 2 6 - o o 2 6 - + o 2 6 o o o 2 6 o + o 2 7 o o o 3 7 o - o 3 7 o o o 3 7 + - o 3 7 + o o 3 6 o o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "I4_1/amd\nZr (2a) [O][Zr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li]O[Zr].[Li][Zr][Zr].[Li]", + "composition": "Li2O4Zr2", + "cif_symmetrized": "data_LiZrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiZrO2\n_chemical_formula_sum 'Li4 Zr4 O8'\n_cell_volume 169.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Zr Zr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_LiZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 132.74\n_cell_angle_beta 132.74\n_cell_angle_gamma 69.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZrO2\n_chemical_formula_sum 'Li2 Zr2 O4'\n_cell_volume 84.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.26 0.26 0.0 1.0\n O O5 1 0.74 0.74 0.0 1.0\n O O6 1 0.49 0.99 0.5 1.0\n O O7 1 0.01 0.51 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nZr 2 3.1 1 92\nZr 2 3.1 1 60 3 54\nO 4 2.2 2 45 1 -53\nO 1 2.2 5 180 2 139\nO 1 2.2 2 44 5 180\nO 3 2.2 2 44 5 -180", + "mbid": "mb-log-kvrh-09774", + "atom_sequences": "Li Li Zr Zr O O O O", + "atom_sequences_plusplus": "Li Li Zr Zr O O O O 5.43 5.43 5.43 132 132 69", + "crystal_text_llm": "5.4 5.4 5.4\n132 132 69\nLi\n0.50 0.50 0.00\nLi\n0.25 0.75 0.50\nZr\n0.00 0.00 0.00\nZr\n0.75 0.25 0.50\nO\n0.26 0.26 0.00\nO\n0.74 0.74 0.00\nO\n0.49 0.99 0.50\nO\n0.01 0.51 0.50", + "slices": "Li Li Zr Zr O O O O 0 4 o o o 0 7 o o - 0 7 + o o 0 6 o o o 0 6 o - - 0 5 o o o 1 5 - o o 1 5 o o + 1 7 o o o 1 4 o + + 1 4 o o o 1 6 o o o 2 6 - - - 2 6 o - o 2 5 - - o 2 7 o o o 2 7 o - - 2 4 o o o 3 6 o - o 3 4 o o o 3 4 + o + 3 5 o o + 3 5 o - o 3 7 + o o " + }, + { + "local_env": "Immm\nNi (1a) F[Ni](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Ni].[Ni]\nF (2i) F[Al].[Ni]", + "composition": "AlF5Ni", + "cif_symmetrized": "data_AlNiF5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.53\n_cell_length_b 6.22\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural AlNiF5\n_chemical_formula_sum 'Al2 Ni2 F10'\n_cell_volume 163.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.26 1.0\n F F3 4 0.0 0.3 0.5 1.0\n F F4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_AlNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 74.1\n_cell_angle_beta 70.01\n_cell_angle_gamma 70.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNiF5\n_chemical_formula_sum 'Al1 Ni1 F5'\n_cell_volume 81.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.8 0.2 1.0\n F F3 1 0.5 0.2 0.8 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nNi 1 5.1\nF 1 1.9 2 90\nF 1 1.9 3 180 2 -10\nF 1 1.8 3 90 4 56\nF 1 1.8 4 90 3 140\nF 1 1.8 6 90 5 -20", + "mbid": "mb-log-kvrh-09776", + "atom_sequences": "Al Ni F F F F F", + "atom_sequences_plusplus": "Al Ni F F F F F 3.53 5.16 5.16 74 70 70", + "crystal_text_llm": "3.5 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.50 0.80 0.20\nF\n0.50 0.20 0.80\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", + "slices": "Al Ni F F F F F 0 3 o o o 0 6 o o o 0 6 + o o 0 5 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 - o o 1 5 o - - " + }, + { + "local_env": "C2/c\nSr (2e) [C][Sr][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", + "composition": "C4Sr2", + "cif_symmetrized": "data_SrC2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.09\n_cell_length_b 4.43\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural SrC2\n_chemical_formula_sum 'Sr4 C8'\n_cell_volume 235.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.18 0.25 1.0\n C C1 8 0.23 0.35 0.94 1.0\n", + "cif_p1": "data_SrC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 7.9\n_cell_angle_alpha 74.51\n_cell_angle_beta 74.51\n_cell_angle_gamma 64.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrC2\n_chemical_formula_sum 'Sr2 C4'\n_cell_volume 117.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.82 0.18 0.25 1.0\n Sr Sr5 1 0.18 0.82 0.75 1.0\n C C0 1 0.12 0.42 0.44 1.0\n C C1 1 0.58 0.88 0.06 1.0\n C C2 1 0.42 0.12 0.94 1.0\n C C3 1 0.88 0.58 0.56 1.0\n", + "zmatrix": "Sr\nSr 1 4.9\nC 1 2.8 2 43\nC 1 2.8 3 83 2 -86\nC 2 2.8 3 84 1 -84\nC 2 2.8 1 43 5 88", + "mbid": "mb-log-kvrh-09777", + "atom_sequences": "Sr Sr C C C C", + "atom_sequences_plusplus": "Sr Sr C C C C 4.18 4.18 7.9 74 74 64", + "crystal_text_llm": "4.2 4.2 7.9\n74 74 64\nSr\n0.82 0.18 0.25\nSr\n0.18 0.82 0.75\nC\n0.12 0.42 0.44\nC\n0.58 0.88 0.06\nC\n0.42 0.12 0.94\nC\n0.88 0.58 0.56", + "slices": "Sr Sr C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 5 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 4 + o - 1 5 - o o 1 5 - + o 1 5 o o o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Cu]1S[Cu]S[Cu]S1.[Li][Cu]1S[Cu]S[Cu]S1\nCu (2c) [Li][Cu]([S])([S])([S])([Li])[Li].[Li].[Li].[Li]\nS (2d) [Li][Cu]([S@@]([Cu]([Li])([Li])([Li])[Li])[Cu])[Li]", + "composition": "Cu2Li2S2", + "cif_symmetrized": "data_LiCuS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li2 Cu2 S2'\n_cell_volume 89.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n S S2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_LiCuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li2 Cu2 S2'\n_cell_volume 89.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 1.0 1.0\n Li Li1 1 1.0 1.0 0.5 1.0\n Cu Cu2 1 0.33 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.67 0.75 1.0\n S S4 1 0.33 0.33 0.75 1.0\n S S5 1 0.67 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 3.4\nCu 2 4.8 1 111\nCu 1 2.8 2 53 3 0\nS 4 2.2 3 57 1 -180\nS 3 2.2 2 21 4 180", + "mbid": "mb-log-kvrh-09780", + "atom_sequences": "Li Li Cu Cu S S", + "atom_sequences_plusplus": "Li Li Cu Cu S S 3.87 3.87 6.85 90 90 60", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 60\nLi\n1.00 1.00 1.00\nLi\n1.00 1.00 0.50\nCu\n0.33 0.33 0.25\nCu\n0.67 0.67 0.75\nS\n0.33 0.33 0.75\nS\n0.67 0.67 0.25", + "slices": "Li Li Cu Cu S S 0 3 o o o 0 3 o + o 0 3 + o o 0 5 o o + 0 5 o + + 0 5 + o + 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o + + 0 2 + o + 0 2 + + + 1 5 o o o 1 5 o + o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o + o 1 2 + o o 1 2 + + o 1 4 o + o 1 4 + o o 1 4 + + o 2 5 - o o 2 5 o - o 2 5 o o o 3 4 o o o 3 4 o + o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nPb (2a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4h) [Se][Se].[Pb].[Pb].[Pb].[Pb]", + "composition": "Pb2Se4", + "cif_symmetrized": "data_PbSe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural PbSe2\n_chemical_formula_sum 'Pb4 Se8'\n_cell_volume 334.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.0 0.25 1.0\n Se Se1 8 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_PbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 115.11\n_cell_angle_beta 115.11\n_cell_angle_gamma 98.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbSe2\n_chemical_formula_sum 'Pb2 Se4'\n_cell_volume 167.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.25 0.0 1.0\n Pb Pb1 1 0.75 0.75 0.0 1.0\n Se Se2 1 0.63 0.13 0.76 1.0\n Se Se3 1 0.37 0.87 0.24 1.0\n Se Se4 1 0.87 0.63 0.5 1.0\n Se Se5 1 0.13 0.37 0.5 1.0\n", + "zmatrix": "Pb\nPb 1 3.9\nSe 1 4.6 2 115\nSe 1 3.2 2 52 3 98\nSe 1 3.2 2 52 4 -90\nSe 1 3.2 3 51 4 -62", + "mbid": "mb-log-kvrh-09781", + "atom_sequences": "Pb Pb Se Se Se Se", + "atom_sequences_plusplus": "Pb Pb Se Se Se Se 6.06 6.06 6.06 115 115 98", + "crystal_text_llm": "6.1 6.1 6.1\n115 115 98\nPb\n0.25 0.25 0.00\nPb\n0.75 0.75 0.00\nSe\n0.63 0.13 0.76\nSe\n0.37 0.87 0.24\nSe\n0.87 0.63 0.50\nSe\n0.13 0.37 0.50", + "slices": "Pb Pb Se Se Se Se 0 4 - - - 0 4 o o o 0 2 - o - 0 2 o o - 0 3 o o o 0 3 o - o 0 5 o o - 0 5 o o o 1 5 o o - 1 5 + + o 1 2 o + - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o - 1 4 o o o 2 3 o - o 4 5 + o o " + }, + { + "local_env": "P4_2/nmc\nHf (2a) [O][Hf]([O])([O])([O])([O])[O].[O].[O]\nO (4d) O1[Hf]2O[Hf@]34O[Hf]1O[Hf@](O2)(O3)O4", + "composition": "Hf2O4", + "cif_symmetrized": "data_HfO2\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 67.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.5 0.2 1.0\n", + "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 67.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.5 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.7 1.0\n O O3 1 0.5 0.0 0.8 1.0\n O O4 1 0.5 0.0 0.3 1.0\n O O5 1 0.0 0.5 0.2 1.0\n", + "zmatrix": "Hf\nHf 1 3.6\nO 1 2.1 2 86\nO 1 2.4 3 71 2 -98\nO 1 2.1 2 38 4 49\nO 2 2.1 1 38 5 180", + "mbid": "mb-log-kvrh-09786", + "atom_sequences": "Hf Hf O O O O", + "atom_sequences_plusplus": "Hf Hf O O O O 3.59 3.59 5.22 90 90 90", + "crystal_text_llm": "3.6 3.6 5.2\n90 90 90\nHf\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nO\n0.00 0.50 0.70\nO\n0.50 0.00 0.80\nO\n0.50 0.00 0.30\nO\n0.00 0.50 0.20", + "slices": "Hf Hf O O O O 0 5 o o o 0 5 + o o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o + o 1 3 - o - 1 3 o o - 1 4 - o o 1 4 o o o 1 2 o - - 1 2 o o - 1 5 o - o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "C2/m\nNb (2i) [N][Nb]([O])([O])([N])([N])[N]\nNb (2i) [N][Nb]([O])([O])([O])([N])[N]\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb]O[Nb]\nN (2i) [Nb][N]([Nb])([Nb])[Nb]\nN (2i) [O][Nb]N([Nb][O])[Nb]", + "composition": "N4Nb4O4", + "cif_symmetrized": "data_NbNO\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.77\n_cell_length_b 4.01\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbNO\n_chemical_formula_sum 'Nb8 N8 O8'\n_cell_volume 335.95\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.1 0.0 0.71 1.0\n Nb Nb1 4 0.21 0.0 0.29 1.0\n N N2 4 0.14 0.5 0.73 1.0\n N N3 4 0.24 0.5 0.36 1.0\n O O4 4 0.06 0.0 0.38 1.0\n O O5 4 0.13 0.0 0.01 1.0\n", + "cif_p1": "data_NbNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 6.69\n_cell_length_c 6.84\n_cell_angle_alpha 74.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNO\n_chemical_formula_sum 'Nb4 N4 O4'\n_cell_volume 167.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.79 0.71 1.0\n Nb Nb1 1 0.21 0.58 0.29 1.0\n Nb Nb2 1 0.79 0.42 0.71 1.0\n Nb Nb3 1 0.9 0.21 0.29 1.0\n N N4 1 0.64 0.72 0.73 1.0\n N N5 1 0.26 0.48 0.64 1.0\n N N6 1 0.74 0.52 0.36 1.0\n N N7 1 0.36 0.28 0.27 1.0\n O O8 1 0.06 0.89 0.38 1.0\n O O9 1 0.13 0.74 0.01 1.0\n O O10 1 0.87 0.26 0.99 1.0\n O O11 1 0.94 0.11 0.62 1.0\n", + "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.1 2 61\nNb 2 3.1 3 65 1 -180\nN 3 2.0 1 40 2 123\nN 3 2.1 1 44 2 -45\nN 2 2.1 4 44 3 45\nN 2 2.0 4 40 7 -168\nO 2 2.2 1 38 6 -180\nO 2 1.9 9 90 8 -180\nO 3 1.9 5 100 6 -102\nO 3 2.2 4 38 7 180", + "mbid": "mb-log-kvrh-09824", + "atom_sequences": "Nb Nb Nb Nb N N N N O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb N N N N O O O O 4.01 6.69 6.84 74 90 72", + "crystal_text_llm": "4.0 6.7 6.8\n74 90 72\nNb\n0.10 0.79 0.71\nNb\n0.21 0.58 0.29\nNb\n0.79 0.42 0.71\nNb\n0.90 0.21 0.29\nN\n0.64 0.72 0.73\nN\n0.26 0.48 0.64\nN\n0.74 0.52 0.36\nN\n0.36 0.28 0.27\nO\n0.06 0.89 0.38\nO\n0.13 0.74 0.01\nO\n0.87 0.26 0.99\nO\n0.94 0.11 0.62", + "slices": "Nb Nb Nb Nb N N N N O O O O 0 4 - o o 0 4 o o o 0 11 - + o 0 5 o o o 0 9 o o + 0 8 o o o 1 6 - o o 1 6 o o o 1 7 o o o 1 5 o o o 1 9 o o o 1 8 o o o 2 11 o o o 2 10 o o o 2 6 o o o 2 5 o o o 2 5 + o o 2 4 o o o 3 11 o o o 3 10 o o - 3 7 o o o 3 7 + o o 3 6 o o o 3 8 + - o " + }, + { + "local_env": "Cmmm\nV (1a) [O][V](F)(F)(F)(F)[O]\nV (1c) [O][V](F)(F)([O])([O])[O]\nO (2g) [V]O[V].[V]\nF (2j) [O][V](=O)F.[O][V][O].[V]", + "composition": "F2O2V2", + "cif_symmetrized": "data_VOF\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.45\n_cell_length_b 7.04\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V4 O4 F4'\n_cell_volume 139.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n V V1 2 0.0 0.5 0.5 1.0\n O O2 4 0.2 0.5 0.0 1.0\n F F3 4 0.0 0.2 0.5 1.0\n", + "cif_p1": "data_VOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V2 O2 F2'\n_cell_volume 69.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 1 0.3 0.3 0.0 1.0\n O O3 1 0.7 0.7 0.0 1.0\n F F4 1 0.2 0.8 0.5 1.0\n F F5 1 0.8 0.2 0.5 1.0\n", + "zmatrix": "V\nV 1 3.6\nO 1 1.9 2 26\nO 2 2.0 3 80 1 -180\nF 2 2.1 4 90 3 -90\nF 2 2.1 3 90 4 -90", + "mbid": "mb-log-kvrh-09831", + "atom_sequences": "V V O O F F", + "atom_sequences_plusplus": "V V O O F F 4.77 4.77 3.08 90 90 95", + "crystal_text_llm": "4.8 4.8 3.1\n90 90 94\nV\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.30 0.30 0.00\nO\n0.70 0.70 0.00\nF\n0.20 0.80 0.50\nF\n0.80 0.20 0.50", + "slices": "V V O O F F 0 3 - - o 0 5 - o - 0 5 - o o 0 4 o - - 0 4 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 4 o o o 1 5 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "I4/mmm\nSm (1a) [Al]1[Al]2[Al][Al@]34[Sm]5678[Al@@]91[Al][Al@]7([Al]4)[Al]1[Al][Al@@]69[Al][Al@]25[Al][Al@]38[Al]1\nAl (2d) [Al@@]123[Al]456[Sm]783[Sm]39%106[Al@]64[Sm]4%112[Al]2%121[Al]1%1353[Sm]354%12[Al@]72[Al]89%13[Al@]%105[Al]6%1113\nAl (2e) [Al]12[Sm]345[Sm]671[Al]184[Al]49%102[Al]3[Sm]2514[Sm]78([Al]69)[Al]%102", + "composition": "Al4Sm", + "cif_symmetrized": "data_SmAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 11.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SmAl4\n_chemical_formula_sum 'Sm2 Al8'\n_cell_volume 203.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.39 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_SmAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.47\n_cell_angle_alpha 108.98\n_cell_angle_beta 108.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl4\n_chemical_formula_sum 'Sm1 Al4'\n_cell_volume 101.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.61 0.61 0.22 1.0\n Al Al2 1 0.75 0.25 0.5 1.0\n Al Al3 1 0.39 0.39 0.78 1.0\n Al Al4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sm\nAl 1 3.2\nAl 2 2.7 1 74\nAl 3 2.7 2 112 1 -79\nAl 2 2.7 4 34 3 -180", + "mbid": "mb-log-kvrh-09833", + "atom_sequences": "Sm Al Al Al Al", + "atom_sequences_plusplus": "Sm Al Al Al Al 4.21 4.21 6.47 108 108 90", + "crystal_text_llm": "4.2 4.2 6.5\n108 108 90\nSm\n0.00 0.00 0.00\nAl\n0.61 0.61 0.22\nAl\n0.75 0.25 0.50\nAl\n0.39 0.39 0.78\nAl\n0.25 0.75 0.50", + "slices": "Sm Al Al Al Al 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 3 o o - 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 2 4 o - o 2 4 o o o 2 4 + - o 2 4 + o o 2 3 o o o 2 3 + o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P1\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.45\n_cell_length_b 11.75\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 127.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 358.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.14 0.25 1.0\n W W1 4 0.0 0.4 0.75 1.0\n O O2 8 0.15 0.3 0.68 1.0\n O O3 8 0.21 0.47 0.18 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.97\n_cell_length_c 6.95\n_cell_angle_alpha 112.9\n_cell_angle_beta 108.82\n_cell_angle_gamma 96.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 179.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.62 0.37 0.23 1.0\n Pb Pb1 1 0.39 0.64 0.77 1.0\n W W2 1 0.16 0.91 0.31 1.0\n W W3 1 0.85 0.1 0.69 1.0\n O O4 1 0.83 0.65 0.1 1.0\n O O5 1 0.56 0.24 0.57 1.0\n O O6 1 0.43 0.76 0.43 1.0\n O O7 1 0.28 0.95 0.1 1.0\n O O8 1 1.0 0.17 0.43 1.0\n O O9 1 0.17 0.35 0.89 1.0\n O O10 1 0.73 0.05 0.89 1.0\n O O11 1 0.01 0.83 0.57 1.0\n", + "zmatrix": "Pb\nPb 1 4.1\nW 2 4.0 1 62\nW 1 4.0 2 62 3 -180\nO 1 2.5 3 77 2 -141\nO 4 1.9 2 28 1 -35\nO 3 1.9 1 28 2 34\nO 3 1.8 7 101 5 -6\nO 4 2.3 1 39 6 -176\nO 2 2.5 6 83 4 -71\nO 4 1.8 6 100 10 7\nO 3 2.4 2 39 7 175", + "mbid": "mb-log-kvrh-09834", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.13 5.97 6.95 112 108 96", + "crystal_text_llm": "5.1 6.0 7.0\n112 108 96\nPb\n0.62 0.37 0.23\nPb\n0.39 0.64 0.77\nW\n0.16 0.91 0.31\nW\n0.85 0.10 0.69\nO\n0.83 0.65 0.10\nO\n0.56 0.24 0.57\nO\n0.43 0.76 0.43\nO\n0.28 0.95 0.10\nO\n1.00 0.17 0.43\nO\n0.17 0.35 0.89\nO\n0.73 0.05 0.89\nO\n0.01 0.83 0.57", + "slices": "Pb Pb W W O O O O O O O O 0 9 o o - 0 5 o o o 0 7 o - o 0 6 o o o 0 10 o o - 0 8 o o o 0 4 o o o 0 11 + o o 1 8 - o o 1 9 o o o 1 11 o o o 1 7 o o + 1 5 o o o 1 10 o + o 1 6 o o o 1 4 o o + 2 4 - o o 2 8 - + o 2 6 o o o 2 7 o o o 3 10 o o o 3 5 o o o 3 11 + - o 3 9 + o o " + }, + { + "local_env": "P4/mmm\nHg (2a) [Ti]1234[Ti]567[Hg@@]83[Ti]39%10[Hg@]%112[Ti@]21[Ti@@]16[Hg@@]67[Ti]78%10[Hg]8453[Ti]39%11[Hg@@]21[Ti]6783\nTi (2d) [Ti@@]123[Hg@@]45[Hg]673[Ti@]38[Hg@@]91[Hg]1%102[Ti@@]24[Hg]4%115[Ti]5%1261[Hg]139[Hg]%1025[Ti@@]%111[Hg]784%12", + "composition": "Hg2Ti2", + "cif_symmetrized": "data_TiHg\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiHg\n_chemical_formula_sum 'Ti1 Hg1'\n_cell_volume 38.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiHg\n_chemical_formula_sum 'Ti2 Hg2'\n_cell_volume 76.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nHg 1 3.0 2 59\nHg 1 3.0 2 59 3 -73", + "mbid": "mb-log-kvrh-09837", + "atom_sequences": "Ti Ti Hg Hg", + "atom_sequences_plusplus": "Ti Ti Hg Hg 4.1 4.31 4.31 90 90 90", + "crystal_text_llm": "4.1 4.3 4.3\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Hg Ti 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pnnm\nC (2a) [Fe]1[Fe]2[Fe]3C42[Fe]1[Fe]4[Fe]3\nFe (4g) [C][Fe]([Fe])([C])[C]", + "composition": "C2Fe4", + "cif_symmetrized": "data_Fe2C\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.28\n_cell_length_b 4.71\n_cell_length_c 2.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Fe2C\n_chemical_formula_sum 'Fe4 C2'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.25 0.16 0.5 1.0\n C C1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Fe2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 4.28\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C\n_chemical_formula_sum 'Fe4 C2'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.5 0.25 0.16 1.0\n Fe Fe3 1 0.5 0.75 0.84 1.0\n Fe Fe4 1 0.0 0.25 0.66 1.0\n Fe Fe5 1 0.0 0.75 0.34 1.0\n C C0 1 0.5 0.5 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.7 1 45\nFe 3 2.6 1 61 2 57\nC 3 1.9 4 47 1 54\nC 1 1.9 3 87 5 -162", + "mbid": "mb-log-kvrh-09845", + "atom_sequences": "Fe Fe Fe Fe C C", + "atom_sequences_plusplus": "Fe Fe Fe Fe C C 2.82 4.28 4.71 90 90 90", + "crystal_text_llm": "2.8 4.3 4.7\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.00 0.25 0.66\nFe\n0.00 0.75 0.34\nC\n0.50 0.50 0.50\nC\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Fe C C 0 5 o o o 0 5 + o o 0 4 o o o 1 5 o + + 1 5 + + + 1 4 o o o 2 4 - o o 2 4 o o o 2 5 o o + 3 4 - o o 3 4 o o o 3 5 o + o " + }, + { + "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nHg (1d) [O][Hg][O]\nO (2i) [Cu]O[Cu].[Hg]", + "composition": "CuHgO2", + "cif_symmetrized": "data_CuHgO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.88\n_cell_length_b 2.99\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CuHgO2\n_chemical_formula_sum 'Cu2 Hg2 O4'\n_cell_volume 115.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.0 0.5 0.5 1.0\n O O2 4 0.11 0.5 0.22 1.0\n", + "cif_p1": "data_CuHgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 3.75\n_cell_length_c 5.96\n_cell_angle_alpha 107.42\n_cell_angle_beta 104.51\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO2\n_chemical_formula_sum 'Cu1 Hg1 O2'\n_cell_volume 57.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.61 0.99 0.22 1.0\n O O3 1 0.39 0.01 0.78 1.0\n", + "zmatrix": "Cu\nHg 1 3.4\nO 2 3.0 1 90\nO 2 3.0 1 90 3 180", + "mbid": "mb-log-kvrh-09848", + "atom_sequences": "Cu Hg O O", + "atom_sequences_plusplus": "Cu Hg O O 2.99 3.75 5.96 107 104 66", + "crystal_text_llm": "3.0 3.7 6.0\n107 104 66\nCu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.61 0.99 0.22\nO\n0.39 0.01 0.78", + "slices": "Cu Hg O O 0 2 - - o 0 2 o - o 0 3 - o - 0 3 o o - 1 2 o - o 1 3 o + o " + }, + { + "local_env": "I-4m2\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Fe].[Li][Li].[Li].[Li]\nO (2f) [Li][Fe]O[Fe][Li].[Li].[Li]", + "composition": "FeLi3O4", + "cif_symmetrized": "data_Li3FeO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3FeO4\n_chemical_formula_sum 'Li6 Fe2 O8'\n_cell_volume 140.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.0 0.21 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li3FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 134.11\n_cell_angle_beta 134.11\n_cell_angle_gamma 66.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3FeO4\n_chemical_formula_sum 'Li3 Fe1 O4'\n_cell_volume 70.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.0 1.0\n O O4 1 0.5 1.0 0.5 1.0\n O O5 1 0.21 0.21 0.0 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 3.0 2 61\nFe 2 3.0 1 61 3 -113\nO 3 2.0 1 47 2 -126\nO 4 1.8 2 43 1 54\nO 4 2.0 1 47 6 -180\nO 3 2.5 5 90 6 -180", + "mbid": "mb-log-kvrh-09861", + "atom_sequences": "Li Li Li Fe O O O O", + "atom_sequences_plusplus": "Li Li Li Fe O O O O 5.18 5.18 5.18 134 134 66", + "crystal_text_llm": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.75 0.25 0.50\nLi\n0.50 0.50 0.00\nFe\n0.00 0.00 0.00\nO\n0.50 1.00 0.50\nO\n0.21 0.21 0.00\nO\n0.00 0.50 0.50\nO\n0.79 0.79 0.00", + "slices": "Li Li Li Fe O O O O 0 6 o o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o o o 1 5 o o o 1 5 + o + 1 4 o - o 1 7 o o + 1 7 o - o 1 6 + o o 2 6 o o - 2 6 + o o 2 4 o o o 2 4 o - - 3 4 - - - 3 4 o - o 3 7 - - o 3 6 o o o 3 6 o - - 3 5 o o o " + }, + { + "local_env": "Pm-3m\nNi (1a) [Mn]1234[Mn]567[Mn]891[Ni]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nN (1b) [N@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [N][Mn][N]", + "composition": "Mn3NNi", + "cif_symmetrized": "data_Mn3NiN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3NiN\n_chemical_formula_sum 'Mn3 Ni1 N1'\n_cell_volume 56.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3NiN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3NiN\n_chemical_formula_sum 'Mn3 Ni1 N1'\n_cell_volume 56.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nNi 2 2.7 1 60 3 71\nN 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09864", + "atom_sequences": "Mn Mn Mn Ni N", + "atom_sequences_plusplus": "Mn Mn Mn Ni N 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Ni N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pnma\nTe (4c) [Pb][Te][Pb].[Pb].[Pb].[Pb].[Pb]\nPb (4c) [Te][Pb]([Te])[Te].[Te].[Te].[Te].[Pb].[Pb]", + "composition": "Pb4Te4", + "cif_symmetrized": "data_TePb\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.44\n_cell_length_b 4.69\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TePb\n_chemical_formula_sum 'Te4 Pb4'\n_cell_volume 280.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.19 0.75 0.12 1.0\n Pb Pb1 4 0.04 0.75 0.72 1.0\n", + "cif_p1": "data_TePb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 7.09\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePb\n_chemical_formula_sum 'Te4 Pb4'\n_cell_volume 280.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.25 0.12 0.19 1.0\n Te Te1 1 0.25 0.38 0.69 1.0\n Te Te2 1 0.75 0.62 0.31 1.0\n Te Te3 1 0.75 0.88 0.81 1.0\n Pb Pb4 1 0.25 0.72 0.04 1.0\n Pb Pb5 1 0.25 0.78 0.54 1.0\n Pb Pb6 1 0.75 0.22 0.46 1.0\n Pb Pb7 1 0.75 0.28 0.96 1.0\n", + "zmatrix": "Te\nTe 1 4.6\nTe 1 4.4 2 58\nTe 2 4.4 3 64 1 -180\nPb 3 3.3 1 70 2 -115\nPb 2 3.1 3 48 4 58\nPb 3 3.1 2 48 1 -58\nPb 2 3.3 7 80 4 -69", + "mbid": "mb-log-kvrh-09865", + "atom_sequences": "Te Te Te Te Pb Pb Pb Pb", + "atom_sequences_plusplus": "Te Te Te Te Pb Pb Pb Pb 4.69 7.09 8.44 90 90 90", + "crystal_text_llm": "4.7 7.1 8.4\n89 90 90\nTe\n0.25 0.12 0.19\nTe\n0.25 0.38 0.69\nTe\n0.75 0.62 0.31\nTe\n0.75 0.88 0.81\nPb\n0.25 0.72 0.04\nPb\n0.25 0.78 0.54\nPb\n0.75 0.22 0.46\nPb\n0.75 0.28 0.96", + "slices": "Te Te Te Te Pb Pb Pb Pb 0 4 o - o 0 5 o - o 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 5 o o o 1 4 o o + 2 4 o o o 2 4 + o o 2 5 o o o 2 5 + o o 2 7 o o - 2 6 o o o 3 5 o o o 3 5 + o o 3 4 o o + 3 4 + o + 3 6 o + o 3 7 o + o " + }, + { + "local_env": "R3m\nS (1a) [Li]S([Co])([Co])([Co])([Li])[Li]\nS (1a) [Li]S([Co])([Co])[Co]\nCo (1a) [Li]S[Co]([S])([S])([S])([S])[S]\nLi (1a) [Li][S].[S].[S].[S]", + "composition": "CoLiS2", + "cif_symmetrized": "data_LiCoS2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 18.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li3 Co3 S6'\n_cell_volume 188.47\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.86 1.0\n Co Co1 3 0.0 0.0 1.0 1.0\n S S2 3 0.0 0.0 0.27 1.0\n S S3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.52\n_cell_length_c 3.42\n_cell_angle_alpha 105.21\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li1 Co1 S2'\n_cell_volume 62.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n S S2 1 0.27 0.82 0.27 1.0\n S S3 1 0.73 0.2 0.73 1.0\n", + "zmatrix": "Li\nCo 1 2.7\nS 1 2.4 2 180\nS 2 4.1 1 73 3 0", + "mbid": "mb-log-kvrh-09871", + "atom_sequences": "Li Co S S", + "atom_sequences_plusplus": "Li Co S S 3.42 6.52 3.42 105 60 105", + "crystal_text_llm": "3.4 6.5 3.4\n105 60 105\nLi\n0.14 0.43 0.14\nCo\n0.00 0.00 0.00\nS\n0.27 0.82 0.27\nS\n0.73 0.20 0.73", + "slices": "Li Co S S 0 3 - o - 0 3 - o o 0 3 o o - 0 1 o o o 0 2 o o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "R3m\nSe (1a) [Cr][Cu][Se][Cu][Cr].[Cr][Cu]\nSe (1a) [Cr][Se][Cu].[Cr].[Cr]\nCr (1a) [Se][Cr]12([Se])([Se])[Se][Cu]([Se]1)[Se]2\nCu (1a) [Se][Cu]([Se])([Se])[Se]", + "composition": "CrCuSe2", + "cif_symmetrized": "data_CrCuSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 19.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CrCuSe2\n_chemical_formula_sum 'Cr3 Cu3 Se6'\n_cell_volume 232.49\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.86 1.0\n Se Se2 3 0.0 0.0 0.26 1.0\n Se Se3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_CrCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.73\n_cell_angle_alpha 73.82\n_cell_angle_beta 73.82\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuSe2\n_chemical_formula_sum 'Cr1 Cu1 Se2'\n_cell_volume 77.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 1.0 1.0\n Cu Cu1 1 0.86 0.86 0.43 1.0\n Se Se2 1 0.73 0.73 0.8 1.0\n Se Se3 1 0.26 0.26 0.23 1.0\n", + "zmatrix": "Cr\nCu 1 5.6\nSe 2 2.3 1 50\nSe 2 4.5 1 56 3 -180", + "mbid": "mb-log-kvrh-09875", + "atom_sequences": "Cr Cu Se Se", + "atom_sequences_plusplus": "Cr Cu Se Se 3.75 3.75 6.73 73 73 60", + "crystal_text_llm": "3.7 3.7 6.7\n73 73 60\nCr\n0.00 0.00 1.00\nCu\n0.86 0.86 0.43\nSe\n0.73 0.73 0.80\nSe\n0.26 0.26 0.23", + "slices": "Cr Cu Se Se 0 2 - - o 0 2 o - o 0 2 - o o 0 3 o - + 0 3 - o + 0 3 o o + 0 1 - - + 1 2 o o o 1 3 o + o 1 3 + o o 1 3 + + o " + }, + { + "local_env": "P1\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]", + "composition": "O6Ti3", + "cif_symmetrized": "data_TiO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.27\n_cell_length_b 2.98\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti6 O12'\n_cell_volume 203.62\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.16 0.5 0.52 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n O O2 4 0.06 0.5 0.82 1.0\n O O3 4 0.1 0.0 0.31 1.0\n O O4 4 0.22 0.0 0.7 1.0\n", + "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 7.29\n_cell_length_c 2.98\n_cell_angle_alpha 78.18\n_cell_angle_beta 89.95\n_cell_angle_gamma 91.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti3 O6'\n_cell_volume 101.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.52 0.32 0.33 1.0\n Ti Ti1 1 0.48 0.68 0.65 1.0\n Ti Ti2 1 0.0 0.0 0.99 1.0\n O O3 1 0.82 0.13 0.44 1.0\n O O4 1 0.7 0.45 0.77 1.0\n O O5 1 0.69 0.81 0.09 1.0\n O O6 1 0.31 0.19 0.9 1.0\n O O7 1 0.3 0.55 0.22 1.0\n O O8 1 0.18 0.87 0.57 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.6 2 106\nO 1 2.0 3 94 2 134\nO 1 2.0 2 41 4 14\nO 2 2.0 5 96 1 -80\nO 3 2.0 1 25 5 -3\nO 2 1.9 1 40 5 -178\nO 2 2.0 8 92 6 95", + "mbid": "mb-log-kvrh-09883", + "atom_sequences": "Ti Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti O O O O O O 4.79 7.29 2.98 78 89 91", + "crystal_text_llm": "4.8 7.3 3.0\n78 89 91\nTi\n0.52 0.32 0.33\nTi\n0.48 0.68 0.65\nTi\n0.00 0.00 0.99\nO\n0.82 0.13 0.44\nO\n0.70 0.45 0.77\nO\n0.69 0.81 0.09\nO\n0.31 0.19 0.90\nO\n0.30 0.55 0.22\nO\n0.18 0.87 0.57", + "slices": "Ti Ti Ti O O O O O O 0 6 o o - 0 6 o o o 0 7 o o o 0 3 o o o 0 4 o o - 0 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 4 o o o 1 5 o o o 1 5 o o + 2 5 - - + 2 3 - o o 2 3 - o + 2 8 o - o 2 8 o - + 2 6 o o o " + }, + { + "local_env": "R-3m\nSn (1a) [S][Sn]([S])([S])[S].[S].[S]\nLi (1b) [Li][S].[S].[S].[S].[S].[S]\nS (2c) [Li]S([Sn])([Sn])([Sn])([Li])[Li]", + "composition": "LiS2Sn", + "cif_symmetrized": "data_LiSnS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 18.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiSnS2\n_chemical_formula_sum 'Li3 Sn3 S6'\n_cell_volume 236.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Sn Sn1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.75 1.0\n", + "cif_p1": "data_LiSnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.68\n_cell_angle_alpha 73.46\n_cell_angle_beta 73.46\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnS2\n_chemical_formula_sum 'Li1 Sn1 S2'\n_cell_volume 78.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Li\nSn 1 5.4\nS 1 2.7 2 1\nS 1 2.7 3 180 2 -136", + "mbid": "mb-log-kvrh-09897", + "atom_sequences": "Li Sn S S", + "atom_sequences_plusplus": "Li Sn S S 3.8 3.8 6.68 73 73 60", + "crystal_text_llm": "3.8 3.8 6.7\n73 73 60\nLi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", + "slices": "Li Sn S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "R-3m\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nAg (2c) O1[Ag]234O[Ag@]56[Ag]783[Ag]392[Ag@]1([Ag]58)[Ag@]19[Ag@@]2([Ag]473[Ag]62)O1\nO (2c) [Ag]1[Ag][Ag]1.[Ni]O[Ni].[Ni]", + "composition": "Ag2NiO2", + "cif_symmetrized": "data_Ni(AgO)2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 23.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Ni(AgO)2\n_chemical_formula_sum 'Ni3 Ag6 O6'\n_cell_volume 185.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.0 1.0\n Ag Ag1 6 0.0 0.0 0.21 1.0\n O O2 6 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ni(AgO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 21.89\n_cell_angle_beta 21.89\n_cell_angle_gamma 21.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(AgO)2\n_chemical_formula_sum 'Ni1 Ag2 O2'\n_cell_volume 61.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.79 0.79 0.79 1.0\n Ag Ag4 1 0.21 0.21 0.21 1.0\n O O0 1 0.38 0.38 0.38 1.0\n O O1 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "Ni\nAg 1 18.3\nAg 1 5.0 2 0\nO 3 3.9 1 180 2 -90\nO 2 3.9 4 0 3 -90", + "mbid": "mb-log-kvrh-09898", + "atom_sequences": "Ni Ag Ag O O", + "atom_sequences_plusplus": "Ni Ag Ag O O 7.98 7.98 7.98 21 21 21", + "crystal_text_llm": "8.0 8.0 8.0\n21 21 21\nNi\n0.00 0.00 0.00\nAg\n0.79 0.79 0.79\nAg\n0.21 0.21 0.21\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", + "slices": "Ni Ag Ag O O 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o + 1 3 o + o 1 3 + o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o + + 1 2 + o + 1 2 + + o 2 2 o + - 2 2 + - o 2 2 + o - 2 4 - o o 2 4 o - o 2 4 o o - " + }, + { + "local_env": "P6_3/mmc\nOs (2a) [Hf]1234[Hf]567[Os]89%102[Hf]2%111[Os]1%12%133[Os]3%1445[Hf]456[Os]6%1578[Os]789%11[Hf]921[Os]%13%144([Os]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Hf]7%10123)[Os]128[Hf]359%11[Os]6%12%13[Hf]78%14%15[Os]9%16%17[Hf]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Hf]367[Os]7%10%155[Os]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Hf4Os8", + "cif_symmetrized": "data_HfOs2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfOs2\n_chemical_formula_sum 'Hf4 Os8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.07 1.0\n Os Os1 6 0.17 0.35 0.75 1.0\n Os Os2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOs2\n_chemical_formula_sum 'Hf4 Os8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.57 1.0\n Hf Hf1 1 0.33 0.67 0.43 1.0\n Hf Hf2 1 0.33 0.67 0.07 1.0\n Hf Hf3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.2\nHf 2 3.1 1 111\nHf 1 3.1 2 111 3 180\nOs 1 3.1 2 58 3 -90\nOs 3 3.1 5 62 2 180\nOs 5 2.6 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 8 2.5 7 60 1 -35\nOs 2 3.0 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 11 2.5 10 60 5 30", + "mbid": "mb-log-kvrh-09906", + "atom_sequences": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os", + "atom_sequences_plusplus": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os 5.22 5.22 8.56 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nHf\n0.67 0.33 0.57\nHf\n0.33 0.67 0.43\nHf\n0.33 0.67 0.07\nHf\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", + "slices": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 6 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 2 o o o 1 8 o o o 2 6 o o - 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "R-3\nSb (1a) F[Sb](F)F.[F].[F].[F]\nCa (1b) F[Ca]F.[F].[F].[F].[F]\nF (6f) F[Sb].[Ca]", + "composition": "CaF6Sb", + "cif_symmetrized": "data_CaSbF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 14.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaSbF6\n_chemical_formula_sum 'Ca3 Sb3 F18'\n_cell_volume 439.64\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 -0.0 0.0 0.5 1.0\n Sb Sb1 3 0.0 0.0 0.0 1.0\n F F2 18 0.02 0.41 0.75 1.0\n", + "cif_p1": "data_CaSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 6.02\n_cell_length_c 6.02\n_cell_angle_alpha 57.89\n_cell_angle_beta 57.89\n_cell_angle_gamma 57.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbF6\n_chemical_formula_sum 'Ca1 Sb1 F6'\n_cell_volume 146.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n F F2 1 0.33 0.14 0.77 1.0\n F F3 1 0.14 0.77 0.33 1.0\n F F4 1 0.23 0.67 0.86 1.0\n F F5 1 0.86 0.23 0.67 1.0\n F F6 1 0.67 0.86 0.23 1.0\n F F7 1 0.77 0.33 0.14 1.0\n", + "zmatrix": "Ca\nSb 1 7.5\nF 1 2.3 2 55\nF 1 2.3 3 90 2 45\nF 1 2.3 4 90 3 -90\nF 1 2.3 3 90 5 90\nF 1 2.3 4 90 5 -90\nF 1 2.3 6 90 7 90", + "mbid": "mb-log-kvrh-09916", + "atom_sequences": "Ca Sb F F F F F F", + "atom_sequences_plusplus": "Ca Sb F F F F F F 6.02 6.02 6.02 57 57 57", + "crystal_text_llm": "6.0 6.0 6.0\n57 57 57\nCa\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nF\n0.33 0.14 0.77\nF\n0.14 0.77 0.33\nF\n0.23 0.67 0.86\nF\n0.86 0.23 0.67\nF\n0.67 0.86 0.23\nF\n0.77 0.33 0.14", + "slices": "Ca Sb F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "P-1\nF (2i) F[W]\nF (2i) F[W](F)F\nF (2i) F[W](F)F.F[W]\nF (2i) F[W]F\nO (2i) O=[W]\nW (2i) [O][W](F)(F)(F)F", + "composition": "F8O2W2", + "cif_symmetrized": "data_WOF4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.26\n_cell_length_b 6.14\n_cell_length_c 6.43\n_cell_angle_alpha 102.42\n_cell_angle_beta 93.01\n_cell_angle_gamma 98.96\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W2 O2 F8'\n_cell_volume 199.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 2 0.13 0.74 0.21 1.0\n O O1 2 0.34 1.0 0.26 1.0\n F F2 2 0.02 0.74 0.49 1.0\n F F3 2 0.15 0.62 0.91 1.0\n F F4 2 0.18 0.16 0.86 1.0\n F F5 2 0.37 0.55 0.25 1.0\n", + "cif_p1": "data_WOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 5.26\n_cell_length_c 6.14\n_cell_angle_alpha 81.04\n_cell_angle_beta 102.42\n_cell_angle_gamma 86.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W2 O2 F8'\n_cell_volume 199.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.21 0.87 0.74 1.0\n W W1 1 0.79 0.13 0.26 1.0\n O O2 1 0.26 0.66 1.0 1.0\n O O3 1 0.74 0.34 0.0 1.0\n F F4 1 0.14 0.18 0.84 1.0\n F F5 1 0.09 0.15 0.38 1.0\n F F6 1 0.25 0.63 0.55 1.0\n F F7 1 0.49 0.98 0.74 1.0\n F F8 1 0.51 0.02 0.26 1.0\n F F9 1 0.75 0.37 0.45 1.0\n F F10 1 0.91 0.85 0.62 1.0\n F F11 1 0.86 0.82 0.16 1.0\n", + "zmatrix": "W\nW 1 6.6\nO 1 1.7 2 96\nO 2 1.7 1 96 3 180\nF 3 2.9 1 100 2 -52\nF 5 2.8 2 48 1 101\nF 1 1.9 3 101 5 -27\nF 1 1.9 7 90 3 103\nF 2 1.9 4 103 6 22\nF 2 1.9 9 90 4 101\nF 8 3.0 10 45 7 -169\nF 11 2.8 4 31 10 -172", + "mbid": "mb-log-kvrh-09917", + "atom_sequences": "W W O O F F F F F F F F", + "atom_sequences_plusplus": "W W O O F F F F F F F F 6.43 5.26 6.14 81 102 86", + "crystal_text_llm": "6.4 5.3 6.1\n81 102 86\nW\n0.21 0.87 0.74\nW\n0.79 0.13 0.26\nO\n0.26 0.66 1.00\nO\n0.74 0.34 0.00\nF\n0.14 0.18 0.84\nF\n0.09 0.15 0.38\nF\n0.25 0.63 0.55\nF\n0.49 0.98 0.74\nF\n0.51 0.02 0.26\nF\n0.75 0.37 0.45\nF\n0.91 0.85 0.62\nF\n0.86 0.82 0.16", + "slices": "W W O O F F F F F F F F 0 10 - o o 0 4 o + o 0 6 o o o 0 2 o o o 0 7 o o o 0 5 o + o 1 8 o o o 1 3 o o o 1 9 o o o 1 11 o - o 1 5 + o o 1 10 o - o 4 10 - - o 5 11 - - o 5 10 - - o 5 9 - o o 6 10 - o o " + }, + { + "local_env": "P-62m\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F].[F]\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (3f) F[Hf](F)(F)(F)F.[K].[K].[K].[K]\nF (3g) F[Hf](F)(F)F.F[Hf](F)F.[K].[K]", + "composition": "F6HfK2", + "cif_symmetrized": "data_K2HfF6\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural K2HfF6\n_chemical_formula_sum 'K2 Hf1 F6'\n_cell_volume 128.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n F F2 3 0.0 0.22 0.5 1.0\n F F3 3 0.0 0.68 0.0 1.0\n", + "cif_p1": "data_K2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2HfF6\n_chemical_formula_sum 'K2 Hf1 F6'\n_cell_volume 128.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.67 0.33 0.5 1.0\n K K7 1 0.33 0.67 0.5 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.22 0.5 1.0\n F F1 1 0.78 0.78 0.5 1.0\n F F2 1 0.22 0.0 0.5 1.0\n F F3 1 0.68 0.0 0.0 1.0\n F F4 1 0.32 0.32 0.0 1.0\n F F5 1 0.0 0.68 0.0 1.0\n", + "zmatrix": "K\nK 1 3.8\nHf 2 4.2 1 63\nF 3 2.2 2 35 1 110\nF 1 2.6 2 44 4 180\nF 3 2.2 4 66 1 37\nF 1 2.8 6 80 3 -81\nF 3 2.1 6 72 4 78\nF 2 2.8 4 80 8 92", + "mbid": "mb-log-kvrh-09922", + "atom_sequences": "K K Hf F F F F F F", + "atom_sequences_plusplus": "K K Hf F F F F F F 6.52 6.52 3.5 90 90 120", + "crystal_text_llm": "6.5 6.5 3.5\n90 90 120\nK\n0.67 0.33 0.50\nK\n0.33 0.67 0.50\nHf\n0.00 0.00 0.00\nF\n0.00 0.22 0.50\nF\n0.78 0.78 0.50\nF\n0.22 0.00 0.50\nF\n0.68 0.00 0.00\nF\n0.32 0.32 0.00\nF\n0.00 0.68 0.00", + "slices": "K K Hf F F F F F F 0 7 o o o 0 7 o o + 0 5 o o o 0 4 o o o 0 6 o o o 0 6 o o + 0 3 + o o 0 8 + o o 0 8 + o + 1 3 o o o 1 8 o o o 1 8 o o + 1 5 o + o 1 7 o o o 1 7 o o + 1 6 o + o 1 6 o + + 1 4 o o o 2 4 - - - 2 4 - - o 2 3 o o - 2 3 o o o 2 6 - o o 2 8 o - o 2 5 o o - 2 5 o o o 2 7 o o o 3 6 - o o 3 6 - o + 3 5 o o o 3 4 - - o 3 7 o o o 3 7 o o + 4 6 o + o 4 6 o + + 4 8 + o o 4 8 + o + 4 5 + + o 5 8 o - o 5 8 o - + 5 7 o o o 5 7 o o + " + }, + { + "local_env": "I-42m\nCo (1a) [Se][Co]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Co][Se][Cu].[Cu].[Sn]", + "composition": "CoCu2Se4Sn", + "cif_symmetrized": "data_CoCu2SnSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 11.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural CoCu2SnSe4\n_chemical_formula_sum 'Co2 Cu4 Sn2 Se8'\n_cell_volume 367.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n Se Se3 8 0.23 0.23 0.87 1.0\n", + "cif_p1": "data_CoCu2SnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 6.94\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2SnSe4\n_chemical_formula_sum 'Co1 Cu2 Sn1 Se4'\n_cell_volume 183.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n Se Se4 1 0.9 0.9 0.26 1.0\n Se Se5 1 0.36 0.36 0.26 1.0\n Se Se6 1 0.1 0.64 0.74 1.0\n Se Se7 1 0.64 0.1 0.74 1.0\n", + "zmatrix": "Co\nCu 1 4.0\nCu 1 4.0 2 60\nSn 3 4.0 2 60 1 -71\nSe 4 2.7 2 91 3 91\nSe 1 2.4 2 34 3 29\nSe 3 2.4 6 108 1 61\nSe 2 2.4 6 108 7 36", + "mbid": "mb-log-kvrh-09929", + "atom_sequences": "Co Cu Cu Sn Se Se Se Se", + "atom_sequences_plusplus": "Co Cu Cu Sn Se Se Se Se 5.7 5.7 6.94 114 114 90", + "crystal_text_llm": "5.7 5.7 6.9\n114 114 90\nCo\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nSe\n0.90 0.90 0.26\nSe\n0.36 0.36 0.26\nSe\n0.10 0.64 0.74\nSe\n0.64 0.10 0.74", + "slices": "Co Cu Cu Sn Se Se Se Se 0 4 - - o 0 7 - o - 0 6 o - - 0 5 o o o 1 7 o o o 1 5 o o o 1 4 o - o 1 6 + o o 2 6 o o o 2 4 - o o 2 5 o o o 2 7 o + o 3 5 o o o 3 6 o o - 3 7 o o - 3 4 o o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Pr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pr@]123[Pt@]45[Pt@@]61[Pt]178[Pt@]94[Pr]4%105[Pt]5%113[Pt@@]32[Pr]2%1261[Pt@]13[Pt]345[Pt]7%10%112[Pr]89%1213", + "composition": "PrPt3", + "cif_symmetrized": "data_PrPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrPt3\n_chemical_formula_sum 'Pr1 Pt3'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrPt3\n_chemical_formula_sum 'Pr1 Pt3'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Pr\nPt 1 3.0\nPt 2 3.0 1 60\nPt 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-09935", + "atom_sequences": "Pr Pt Pt Pt", + "atom_sequences_plusplus": "Pr Pt Pt Pt 4.22 4.22 4.22 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nPr\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Pr Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Cmcm\nFe (2a) F[Fe](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F]\nF (4f) [Li]F.[Fe]\nF (4g) [Li]F.[Fe].[Fe]", + "composition": "F8Fe2Li2", + "cif_symmetrized": "data_LiFeF4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.98\n_cell_length_b 8.27\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li4 Fe4 F16'\n_cell_volume 312.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.36 0.25 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n F F2 8 0.0 0.22 0.02 1.0\n F F3 8 0.22 0.01 0.75 1.0\n", + "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 71.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 156.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.36 0.36 0.25 1.0\n Li Li1 1 0.64 0.64 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.5 1.0\n F F4 1 0.21 0.77 0.25 1.0\n F F5 1 0.23 0.79 0.75 1.0\n F F6 1 0.22 0.22 0.02 1.0\n F F7 1 0.22 0.22 0.48 1.0\n F F8 1 0.78 0.78 0.52 1.0\n F F9 1 0.78 0.78 0.98 1.0\n F F10 1 0.77 0.21 0.25 1.0\n F F11 1 0.79 0.23 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.9\nFe 1 3.4 2 153\nFe 3 3.2 1 62 2 0\nF 1 2.0 2 72 3 116\nF 2 2.0 5 57 1 -115\nF 1 1.9 3 24 5 -74\nF 1 1.9 4 24 7 180\nF 2 1.9 6 109 5 37\nF 2 1.9 9 104 6 -116\nF 1 2.0 7 109 8 116\nF 2 2.0 9 109 10 -116", + "mbid": "mb-log-kvrh-09946", + "atom_sequences": "Li Li Fe Fe F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F 5.1 5.1 6.31 90 90 71", + "crystal_text_llm": "5.1 5.1 6.3\n90 90 71\nLi\n0.36 0.36 0.25\nLi\n0.64 0.64 0.75\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nF\n0.21 0.77 0.25\nF\n0.23 0.79 0.75\nF\n0.22 0.22 0.02\nF\n0.22 0.22 0.48\nF\n0.78 0.78 0.52\nF\n0.78 0.78 0.98\nF\n0.77 0.21 0.25\nF\n0.79 0.23 0.75", + "slices": "Li Li Fe Fe F F F F F F F F 0 6 o o o 0 7 o o o 0 4 o o o 0 10 o o o 1 5 o o o 1 11 o o o 1 8 o o o 1 9 o o o 2 9 - - - 2 11 - o - 2 10 - o o 2 5 o - - 2 4 o - o 2 6 o o o 3 8 - - o 3 10 - o o 3 11 - o o 3 4 o - o 3 5 o - o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Ru]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]12345[Rh]678[Rh]9%101[Rh]1%112[Rh]236[Ru@@]38[Rh@]68[Rh]%125([Ru]491[Rh@]1%12[Ru@@]%112[Rh@@]381)[Ru@]7%106", + "composition": "Rh3Ru", + "cif_symmetrized": "data_RuRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RuRh3\n_chemical_formula_sum 'Ru1 Rh3'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RuRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRh3\n_chemical_formula_sum 'Ru1 Rh3'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ru\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 -71", + "mbid": "mb-log-kvrh-09949", + "atom_sequences": "Ru Rh Rh Rh", + "atom_sequences_plusplus": "Ru Rh Rh Rh 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nRu\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.00", + "slices": "Ru Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o o o 2 3 o o + 2 3 o - o 2 3 o - + " + }, + { + "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)(F)([O])[O]\nF (4e) [O][Fe](F)(F)[O].[O][Fe](F)F.[O][Fe](F)F", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.66\n_cell_length_b 4.75\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.28 0.52 0.76 1.0\n O O1 4 0.4 0.69 0.09 1.0\n F F2 4 0.09 0.19 0.9 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.7\n_cell_length_c 6.24\n_cell_angle_alpha 123.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.98 0.98 0.97 1.0\n Fe Fe1 1 0.02 0.02 0.53 1.0\n Fe Fe2 1 0.48 0.52 0.53 1.0\n Fe Fe3 1 0.52 0.48 0.97 1.0\n O O4 1 0.19 0.81 0.65 1.0\n O O5 1 0.31 0.31 0.65 1.0\n O O6 1 0.69 0.69 0.85 1.0\n O O7 1 0.81 0.19 0.85 1.0\n F F8 1 0.19 0.81 0.16 1.0\n F F9 1 0.31 0.31 0.16 1.0\n F F10 1 0.69 0.69 0.34 1.0\n F F11 1 0.81 0.19 0.34 1.0\n", + "zmatrix": "Fe\nFe 1 6.5\nFe 1 3.5 2 25\nFe 3 2.9 2 63 1 0\nO 3 1.9 4 100 1 -91\nO 2 1.9 3 22 4 0\nO 1 1.9 4 22 3 0\nO 4 1.9 7 97 6 97\nF 5 3.1 3 94 6 -137\nF 3 2.1 5 90 9 -38\nF 3 2.1 10 75 9 -49\nF 3 2.2 10 84 6 88", + "mbid": "mb-log-kvrh-09962", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 4.75 5.7 6.24 123 90 90", + "crystal_text_llm": "4.7 5.7 6.2\n123 90 90\nFe\n0.98 0.98 0.97\nFe\n0.02 0.02 0.53\nFe\n0.48 0.52 0.53\nFe\n0.52 0.48 0.97\nO\n0.19 0.81 0.65\nO\n0.31 0.31 0.65\nO\n0.69 0.69 0.85\nO\n0.81 0.19 0.85\nF\n0.19 0.81 0.16\nF\n0.31 0.31 0.16\nF\n0.69 0.69 0.34\nF\n0.81 0.19 0.34", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 6 o o o 0 7 o + o 0 11 o + + 0 4 + o o 0 8 + o + 0 9 + + + 1 10 - - o 1 11 - o o 1 7 - o o 1 8 o - o 1 4 o - o 1 5 o o o 2 9 o o o 2 5 o o o 2 4 o o o 2 11 o o o 2 10 o o o 2 6 o o o 3 5 o o o 3 9 o o + 3 8 o o + 3 7 o o o 3 6 o o o 3 10 o o + " + }, + { + "local_env": "Pm-3m\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Co]O[Co]", + "composition": "CoO3Sr", + "cif_symmetrized": "data_SrCoO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr1 Co1 O3'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr1 Co1 O3'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 1 45", + "mbid": "mb-log-kvrh-09986", + "atom_sequences": "Sr Co O O O", + "atom_sequences_plusplus": "Sr Co O O O 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sr Co O O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "I-4m2\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti]1O[Ti]([Mn]1)([Li])[Li]\nO (2f) [Li][Mn]O[Ti].[Li][Mn][Li]", + "composition": "Li2MnO4Ti", + "cif_symmetrized": "data_Li2TiMnO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2TiMnO4\n_chemical_formula_sum 'Li4 Ti2 Mn2 O8'\n_cell_volume 156.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Ti Ti2 2 0.0 0.5 0.25 1.0\n Mn Mn3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n O O5 4 0.0 0.5 0.04 1.0\n", + "cif_p1": "data_Li2TiMnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 135.74\n_cell_angle_beta 135.74\n_cell_angle_gamma 64.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiMnO4\n_chemical_formula_sum 'Li2 Ti1 Mn1 O4'\n_cell_volume 78.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n O O4 1 0.54 0.04 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.96 0.46 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nTi 1 2.9 2 62\nMn 3 3.1 1 62 2 -116\nO 3 1.9 4 42 1 127\nO 3 2.1 1 45 4 57\nO 3 1.9 2 42 6 180\nO 2 2.3 7 100 6 -180", + "mbid": "mb-log-kvrh-09987", + "atom_sequences": "Li Li Ti Mn O O O O", + "atom_sequences_plusplus": "Li Li Ti Mn O O O O 5.47 5.47 5.47 135 135 64", + "crystal_text_llm": "5.5 5.5 5.5\n135 135 64\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nMn\n0.00 0.00 0.00\nO\n0.54 0.04 0.50\nO\n0.25 0.25 0.00\nO\n0.96 0.46 0.50\nO\n0.75 0.75 0.00", + "slices": "Li Li Ti Mn O O O O 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "I4_1md\nS (2a) [Ba]S12([Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nBa (2a) [S][Ba][S].[S][S].[S][S].[S][S].[S]\nS (4b) [S][S]", + "composition": "Ba4S6", + "cif_symmetrized": "data_Ba2S3\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 16.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural Ba2S3\n_chemical_formula_sum 'Ba8 S12'\n_cell_volume 599.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.55 1.0\n Ba Ba1 4 0.0 0.0 0.95 1.0\n S S2 8 0.0 0.33 0.39 1.0\n S S3 4 0.0 0.0 0.75 1.0\n", + "cif_p1": "data_Ba2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 9.15\n_cell_angle_alpha 109.45\n_cell_angle_beta 109.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2S3\n_chemical_formula_sum 'Ba4 S6'\n_cell_volume 299.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.95 0.45 0.91 1.0\n Ba Ba7 1 0.2 0.2 0.41 1.0\n Ba Ba8 1 0.55 0.05 0.1 1.0\n Ba Ba9 1 0.8 0.8 0.6 1.0\n S S0 1 0.97 0.64 0.28 1.0\n S S1 1 0.39 0.22 0.78 1.0\n S S2 1 0.39 0.57 0.78 1.0\n S S3 1 0.32 0.64 0.28 1.0\n S S4 1 1.0 1.0 1.0 1.0\n S S5 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 5.1\nBa 2 3.9 1 92\nBa 1 3.9 2 60 3 64\nS 4 3.2 3 51 2 -169\nS 2 3.2 1 41 4 -146\nS 6 2.1 2 71 1 66\nS 4 3.2 2 48 3 71\nS 1 3.1 4 53 7 -92\nS 2 3.1 4 43 3 54", + "mbid": "mb-log-kvrh-09990", + "atom_sequences": "Ba Ba Ba Ba S S S S S S", + "atom_sequences_plusplus": "Ba Ba Ba Ba S S S S S S 6.09 6.09 9.15 109 109 90", + "crystal_text_llm": "6.1 6.1 9.2\n109 109 89\nBa\n0.95 0.45 0.91\nBa\n0.20 0.20 0.41\nBa\n0.55 0.05 0.10\nBa\n0.80 0.80 0.60\nS\n0.97 0.64 0.28\nS\n0.39 0.22 0.78\nS\n0.39 0.57 0.78\nS\n0.32 0.64 0.28\nS\n1.00 1.00 1.00\nS\n0.75 0.25 0.50", + "slices": "Ba Ba Ba Ba S S S S S S 0 9 o o o 0 5 o o o 0 5 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 4 o o + 0 7 + o + 1 8 - - - 1 4 - - o 1 4 - o o 1 9 - o o 1 9 o o o 1 7 o - o 1 7 o o o 1 6 o o o 1 5 o o o 2 6 o - - 2 8 - - - 2 8 o - - 2 5 o o - 2 9 o o o 3 7 o o o 3 9 o + o 3 9 o o o 3 4 o o o 3 8 o o o 4 7 + o o 5 6 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Zn]2[Mg][Zn]1[Mg]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1\nMg (1a) [Mg][Mg][Mg][Mg][Mg][Al]([Mg][Mg][Mg][Mg][Mg])[Mg][Al]\nZn (1b) [Mg][Zn]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Al].[Al]\nAl (1b) [Mg][Zn][Mg][Al]1[Mg][Mg][Zn][Mg][Mg]1.[Mg][Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Zn][Mg][Zn][Mg].[Mg][Al][Mg][Al]\nMg (2e) [Mg]1[Mg][Mg][Al]1.[Mg]1[Mg][Mg][Zn]1.[Al]1[Mg][Zn][Mg]1.[Mg]", + "composition": "AlMg6Zn", + "cif_symmetrized": "data_Mg6AlZn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.95\n_cell_length_b 6.27\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlZn\n_chemical_formula_sum 'Mg12 Al2 Zn2'\n_cell_volume 332.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.59 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Al Al4 2 0.5 0.0 0.17 1.0\n Zn Zn5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.27\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlZn\n_chemical_formula_sum 'Mg6 Al1 Zn1'\n_cell_volume 166.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.16 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.84 0.67 0.75 1.0\n Al Al6 1 0.17 0.33 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.1 2 90\nMg 2 3.1 3 46 1 180\nMg 1 3.1 3 62 2 125\nMg 2 3.1 1 59 5 0\nAl 3 3.1 4 59 2 -56\nZn 4 3.1 2 61 7 -72", + "mbid": "mb-log-kvrh-09991", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Zn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Zn 6.2 6.27 4.95 90 90 120", + "crystal_text_llm": "6.2 6.3 5.0\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.16 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nAl\n0.17 0.33 0.25\nZn\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Al Zn 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 0 5 o o - 0 5 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "P-6m2\nZr (1c) [Tm]1234[Tm]567[Tm]891[Zr]1%1045[Tm]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Tm]154[Tm]%10%1123\nTm (1f) [Zr]1234[Zr]567[Zr]891[Tm]1%1045[Zr]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@@]48[Tm@]9%12[Zr]154[Zr]%10%1123", + "composition": "TmZr", + "cif_symmetrized": "data_TmZr\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TmZr\n_chemical_formula_sum 'Tm1 Zr1'\n_cell_volume 52.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.5 1.0\n Zr Zr1 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TmZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.32\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.01\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZr\n_chemical_formula_sum 'Tm1 Zr1'\n_cell_volume 52.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Tm\nZr 1 3.3", + "mbid": "mb-log-kvrh-10003", + "atom_sequences": "Tm Zr", + "atom_sequences_plusplus": "Tm Zr 3.39 3.39 5.32 89 90 120", + "crystal_text_llm": "3.4 3.4 5.3\n89 90 120\nTm\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", + "slices": "Tm Zr 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o - o 0 1 o - + 0 1 + o o 0 1 + o + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (6f) [Mg][Mg][Fe]O[Fe]", + "composition": "Fe2Mg2O6", + "cif_symmetrized": "data_MgFeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 13.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgFeO3\n_chemical_formula_sum 'Mg6 Fe6 O18'\n_cell_volume 314.19\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.14 1.0\n Fe Fe1 6 0.0 0.0 0.35 1.0\n O O2 18 0.02 0.38 0.92 1.0\n", + "cif_p1": "data_MgFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 55.14\n_cell_angle_beta 55.14\n_cell_angle_gamma 55.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFeO3\n_chemical_formula_sum 'Mg2 Fe2 O6'\n_cell_volume 104.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.14 0.14 0.14 1.0\n Mg Mg1 1 0.86 0.86 0.86 1.0\n Fe Fe2 1 0.35 0.35 0.35 1.0\n Fe Fe3 1 0.65 0.65 0.65 1.0\n O O4 1 0.06 0.72 0.46 1.0\n O O5 1 0.54 0.94 0.28 1.0\n O O6 1 0.28 0.54 0.94 1.0\n O O7 1 0.72 0.46 0.06 1.0\n O O8 1 0.46 0.06 0.72 1.0\n O O9 1 0.94 0.28 0.54 1.0\n", + "zmatrix": "Mg\nMg 1 10.0\nFe 1 2.9 2 0\nFe 2 2.9 3 0 1 -90\nO 3 1.9 4 62 1 78\nO 4 1.9 5 51 3 103\nO 4 1.9 5 51 6 154\nO 3 1.9 6 51 5 154\nO 3 1.9 7 51 8 103\nO 4 1.9 9 51 8 -70", + "mbid": "mb-log-kvrh-10007", + "atom_sequences": "Mg Mg Fe Fe O O O O O O", + "atom_sequences_plusplus": "Mg Mg Fe Fe O O O O O O 5.51 5.51 5.51 55 55 55", + "crystal_text_llm": "5.5 5.5 5.5\n55 55 55\nMg\n0.14 0.14 0.14\nMg\n0.86 0.86 0.86\nFe\n0.35 0.35 0.35\nFe\n0.65 0.65 0.65\nO\n0.06 0.72 0.46\nO\n0.54 0.94 0.28\nO\n0.28 0.54 0.94\nO\n0.72 0.46 0.06\nO\n0.46 0.06 0.72\nO\n0.94 0.28 0.54", + "slices": "Mg Mg Fe Fe O O O O O O 0 4 o - o 0 7 - o o 0 9 - o o 0 8 o o - 0 5 o - o 0 6 o o - 1 7 o o + 1 8 o + o 1 5 o o + 1 4 + o o 1 6 + o o 1 9 o + o 2 9 - o o 2 6 o o - 2 4 o o o 2 5 o - o 2 8 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 8 o + o 3 9 o o o 3 7 o o + 3 4 + o o " + }, + { + "local_env": "I4/mmm\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Ta]O[Ta]([Li])[Li].[Li]\nLi (2d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Ta].[Li][Li].[Li].[Li]", + "composition": "Li3O4Ta", + "cif_symmetrized": "data_Li3TaO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3TaO4\n_chemical_formula_sum 'Li6 Ta2 O8'\n_cell_volume 148.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Ta Ta2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.0 0.22 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li3TaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 7.85\n_cell_length_c 5.25\n_cell_angle_alpha 28.92\n_cell_angle_beta 56.18\n_cell_angle_gamma 41.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TaO4\n_chemical_formula_sum 'Li3 Ta1 O4'\n_cell_volume 74.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Li Li2 1 0.75 0.5 0.0 1.0\n Ta Ta7 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.5 1.0\n O O4 1 0.22 1.0 0.56 1.0\n O O5 1 0.0 0.5 0.5 1.0\n O O6 1 0.78 0.0 0.44 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 2 2.9 1 119\nTa 1 2.9 2 119 3 180\nO 3 2.2 2 90 1 -146\nO 5 3.2 3 140 2 -135\nO 2 2.2 5 53 3 180\nO 2 2.1 3 45 7 -99", + "mbid": "mb-log-kvrh-10008", + "atom_sequences": "Li Li Li Ta O O O O", + "atom_sequences_plusplus": "Li Li Li Ta O O O O 5.84 7.85 5.25 28 56 41", + "crystal_text_llm": "5.8 7.9 5.2\n28 56 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.22 1.00 0.56\nO\n0.00 0.50 0.50\nO\n0.78 0.00 0.44", + "slices": "Li Li Li Ta O O O O 0 4 o - o 0 4 o o - 0 5 o - o 0 6 o o - 0 6 + - o 0 7 o o - 1 5 o - o 1 5 o o - 1 7 - + - 1 7 o o o 1 6 o o o 1 4 o o - 2 7 o o o 2 7 o + - 2 5 o o - 2 5 + - o 2 4 o o o 2 6 + o - 3 6 o - o 3 6 o o - 3 4 - o - 3 4 o - o 3 7 - o o 3 5 o - - " + }, + { + "local_env": "P4/mmm\nK (1a) [K]I.[Cl].[Cl].[I].[I].[I]\nCl (1b) Cl[Cs].[K].[K].[Cs].[Cs].[Cs]\nI (1c) [K]I.[K].[K].[K].[Cs].[Cs]\nCs (1d) Cl[Cs].[Cl].[Cl].[Cl].[I].[I]", + "composition": "ClCsIK", + "cif_symmetrized": "data_CsKICl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CsKICl\n_chemical_formula_sum 'Cs1 K1 I1 Cl1'\n_cell_volume 187.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.5 0.5 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.5 0.0 1.0\n Cl Cl3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CsKICl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKICl\n_chemical_formula_sum 'Cs1 K1 I1 Cl1'\n_cell_volume 187.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.5 0.5 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.5 0.0 1.0\n Cl Cl3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Cs\nK 1 5.2\nI 2 3.5 1 47\nCl 1 3.5 2 47 3 -180", + "mbid": "mb-log-kvrh-10012", + "atom_sequences": "Cs K I Cl", + "atom_sequences_plusplus": "Cs K I Cl 4.99 4.99 7.51 90 90 90", + "crystal_text_llm": "5.0 5.0 7.5\n90 90 90\nCs\n0.50 0.50 0.50\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.00\nCl\n0.00 0.00 0.50", + "slices": "Cs K I Cl 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Amm2\nCd (1a) [Bi][Mg][Mg][Cd]12([Mg][Mg][Bi])([Mg][Mg][Mg][Mg]1)[Mg][Mg]2\nMg (1a) [Mg]1=[Mg][Cd][Mg]=[Cd]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nBi (1b) [Mg][Mg][Bi]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg].[Mg][Mg].[Cd].[Cd]\nMg (2d) [Mg][Bi][Mg][Cd]12([Mg][Mg][Bi]([Mg]2)[Mg])[Mg][Mg]1.[Mg][Cd]\nMg (2e) [Cd]1[Mg][Mg]1.[Bi][Mg][Mg][Mg][Mg][Cd]1[Mg][Mg]1.[Mg][Bi]", + "composition": "BiCdMg6", + "cif_symmetrized": "data_Mg6CdBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.42\n_cell_length_b 6.28\n_cell_length_c 11.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdBi\n_chemical_formula_sum 'Mg12 Cd2 Bi2'\n_cell_volume 380.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Cd Cd4 2 0.0 0.0 0.85 1.0\n Bi Bi5 2 0.5 0.0 0.66 1.0\n", + "cif_p1": "data_Mg6CdBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdBi\n_chemical_formula_sum 'Mg6 Cd1 Bi1'\n_cell_volume 190.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.34 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.16 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.15 0.35 0.25 1.0\n Bi Bi7 1 0.34 0.16 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.6\nMg 2 3.2 1 30\nMg 3 3.3 1 61 2 -71\nMg 2 3.3 4 89 3 137\nMg 4 3.2 5 30 2 -90\nCd 1 3.1 3 60 4 -71\nBi 6 3.1 5 60 4 0", + "mbid": "mb-log-kvrh-10013", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Bi 6.42 6.42 5.42 90 90 121", + "crystal_text_llm": "6.4 6.4 5.4\n90 90 121\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.34 0.66 0.75\nMg\n0.84 0.16 0.75\nMg\n0.83 0.67 0.75\nCd\n0.15 0.35 0.25\nBi\n0.34 0.16 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Cd Bi 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 0 7 o + - 0 7 o + o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 4 o + - 2 4 o + o 2 5 o o - 2 5 o o o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "R-3m\nNa (1a) [Na]O[Na].[Na]O[Na].[O][Na].[O][Na].[O][Na].[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al].[Na][Na].[Na].[Al]", + "composition": "AlNaO2", + "cif_symmetrized": "data_NaAlO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 16.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na3 Al3 O6'\n_cell_volume 117.16\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Al Al1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 29.91\n_cell_angle_beta 29.91\n_cell_angle_gamma 29.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na1 Al1 O2'\n_cell_volume 39.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.5 0.5 0.5 1.0\n O O0 1 0.77 0.77 0.77 1.0\n O O1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Na\nAl 1 8.0\nO 2 4.4 1 180\nO 1 3.7 2 0 3 -90", + "mbid": "mb-log-kvrh-10015", + "atom_sequences": "Na Al O O", + "atom_sequences_plusplus": "Na Al O O 5.62 5.62 5.62 29 29 29", + "crystal_text_llm": "5.6 5.6 5.6\n29 29 29\nNa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.77 0.77 0.77\nO\n0.23 0.23 0.23", + "slices": "Na Al O O 0 3 o - o 0 3 - o o 0 3 o o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "Pmn2_1\nO (2a) [Co]O[Co].[Na][Na].[Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na][Co]O[Co].[Na][Na].[Na]\nCo (2a) [O][Co]([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]", + "composition": "Co4Na12O12", + "cif_symmetrized": "data_Na3CoO3\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 9.06\n_cell_length_b 9.23\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na12 Co4 O12'\n_cell_volume 377.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.13 0.37 0.5 1.0\n Na Na1 4 0.13 0.63 0.0 1.0\n Na Na2 4 0.14 0.85 0.5 1.0\n Co Co3 4 0.11 0.11 0.0 1.0\n O O4 4 0.09 0.9 0.0 1.0\n O O5 4 0.11 0.31 0.0 1.0\n O O6 4 0.19 0.61 0.5 1.0\n", + "cif_p1": "data_Na3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.06\n_cell_length_b 9.23\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na12 Co4 O12'\n_cell_volume 377.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.13 0.63 0.0 1.0\n Na Na1 1 0.13 0.37 0.5 1.0\n Na Na2 1 0.14 0.86 0.5 1.0\n Na Na3 1 0.36 0.36 0.0 1.0\n Na Na4 1 0.37 0.87 0.0 1.0\n Na Na5 1 0.37 0.13 0.5 1.0\n Na Na6 1 0.63 0.87 0.5 1.0\n Na Na7 1 0.63 0.13 0.0 1.0\n Na Na8 1 0.64 0.64 0.0 1.0\n Na Na9 1 0.85 0.14 0.5 1.0\n Na Na10 1 0.87 0.63 0.5 1.0\n Na Na11 1 0.87 0.37 0.0 1.0\n Co Co12 1 0.11 0.11 0.0 1.0\n Co Co13 1 0.39 0.61 0.5 1.0\n Co Co14 1 0.61 0.39 0.5 1.0\n Co Co15 1 0.89 0.89 0.0 1.0\n O O16 1 0.09 0.9 0.0 1.0\n O O17 1 0.11 0.31 0.0 1.0\n O O18 1 0.19 0.61 0.5 1.0\n O O19 1 0.31 0.11 0.0 1.0\n O O20 1 0.39 0.81 0.5 1.0\n O O21 1 0.41 0.4 0.5 1.0\n O O22 1 0.59 0.6 0.5 1.0\n O O23 1 0.61 0.19 0.5 1.0\n O O24 1 0.69 0.89 0.0 1.0\n O O25 1 0.81 0.39 0.5 1.0\n O O26 1 0.89 0.69 0.0 1.0\n O O27 1 0.91 0.1 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 1 3.1 2 89\nNa 2 3.1 1 61 3 -127\nNa 3 3.1 1 61 4 78\nNa 4 3.1 2 61 1 175\nNa 5 3.2 3 88 1 -127\nNa 4 3.2 6 62 2 175\nNa 7 3.1 5 61 4 41\nNa 8 3.1 6 88 4 127\nNa 9 3.1 7 61 10 -32\nNa 10 3.1 8 61 9 -35\nCo 4 3.1 6 63 2 -73\nCo 3 3.1 1 63 7 -37\nCo 14 2.9 10 0 12 125\nCo 9 3.1 7 63 11 -73\nO 3 2.3 5 55 1 -65\nO 13 1.8 4 47 2 55\nO 14 1.8 2 41 1 53\nO 13 1.8 6 44 4 61\nO 14 1.8 7 41 3 0\nO 15 1.9 14 41 4 -50\nO 14 1.9 15 41 9 -50\nO 15 1.8 6 41 10 0\nO 16 1.8 7 44 9 60\nO 15 1.8 11 41 12 53\nO 16 1.8 9 46 11 55\nO 10 2.4 8 55 12 -65", + "mbid": "mb-log-kvrh-10017", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O 9.06 9.23 4.52 90 90 89", + "crystal_text_llm": "9.1 9.2 4.5\n90 90 89\nNa\n0.13 0.63 0.00\nNa\n0.13 0.37 0.50\nNa\n0.14 0.86 0.50\nNa\n0.36 0.36 0.00\nNa\n0.37 0.87 0.00\nNa\n0.37 0.13 0.50\nNa\n0.63 0.87 0.50\nNa\n0.63 0.13 0.00\nNa\n0.64 0.64 0.00\nNa\n0.85 0.14 0.50\nNa\n0.87 0.63 0.50\nNa\n0.87 0.37 0.00\nCo\n0.11 0.11 0.00\nCo\n0.39 0.61 0.50\nCo\n0.61 0.39 0.50\nCo\n0.89 0.89 0.00\nO\n0.09 0.90 0.00\nO\n0.11 0.31 0.00\nO\n0.19 0.61 0.50\nO\n0.31 0.11 0.00\nO\n0.39 0.81 0.50\nO\n0.41 0.40 0.50\nO\n0.59 0.60 0.50\nO\n0.61 0.19 0.50\nO\n0.69 0.89 0.00\nO\n0.81 0.39 0.50\nO\n0.89 0.69 0.00\nO\n0.91 0.10 0.00", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O 0 16 o o o 0 26 - o o 0 18 o o - 0 18 o o o 1 17 o o o 1 17 o o + 1 21 o o o 1 18 o o o 2 16 o o o 2 16 o o + 2 20 o o o 2 18 o o o 3 19 o o o 3 17 o o o 3 21 o o - 3 21 o o o 4 19 o + o 4 16 o o o 4 20 o o - 4 20 o o o 5 19 o o o 5 19 o o + 5 23 o o o 5 21 o o o 6 22 o o o 6 20 o o o 6 24 o o o 6 24 o o + 7 23 o o - 7 23 o o o 7 27 o o o 7 24 o - o 8 22 o o - 8 22 o o o 8 24 o o o 8 26 o o o 9 25 o o o 9 23 o o o 9 27 o o o 9 27 o o + 10 25 o o o 10 22 o o o 10 26 o o o 10 26 o o + 11 25 o o - 11 25 o o o 11 17 + o o 11 27 o o o 12 16 o - o 12 27 - o o 12 17 o o o 12 19 o o o 13 18 o o o 13 22 o o o 13 21 o o o 13 20 o o o 14 23 o o o 14 22 o o o 14 21 o o o 14 25 o o o 15 24 o o o 15 26 o o o 15 16 + o o 15 27 o + o " + }, + { + "local_env": "P6/mmm\nEu (1a) [Si]1=[Si][Si]2[Eu@@]3([Si]1[Si]=[Si]2)[Si]1[Si]=[Si][Si]3[Si]=[Si]1\nSi (2d) [Eu][Si]1[Eu]2[Si@@]34[Si]1([Eu])([Eu])[Si]1[Eu@]23[Eu]41", + "composition": "EuSi2", + "cif_symmetrized": "data_EuSi2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural EuSi2\n_chemical_formula_sum 'Eu1 Si2'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_EuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuSi2\n_chemical_formula_sum 'Eu1 Si2'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Eu\nSi 1 3.2\nSi 2 2.4 1 68", + "mbid": "mb-log-kvrh-10020", + "atom_sequences": "Eu Si Si", + "atom_sequences_plusplus": "Eu Si Si 4.08 4.08 4.23 90 90 120", + "crystal_text_llm": "4.1 4.1 4.2\n90 90 120\nEu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Eu Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "R-3\nS (6f) [S]S[S]", + "composition": "S6", + "cif_symmetrized": "data_S\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 11.08\n_cell_length_b 11.08\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural S\n_chemical_formula_sum S18\n_cell_volume 567.6\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 18 0.04 0.86 0.08 1.0\n", + "cif_p1": "data_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 6.64\n_cell_angle_alpha 113.09\n_cell_angle_beta 113.09\n_cell_angle_gamma 113.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S6\n_cell_volume 189.2\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.23 0.12 0.9 1.0\n S S1 1 0.9 0.23 0.12 1.0\n S S2 1 0.12 0.9 0.23 1.0\n S S3 1 0.77 0.88 0.1 1.0\n S S4 1 0.1 0.77 0.88 1.0\n S S5 1 0.88 0.1 0.77 1.0\n", + "zmatrix": "S\nS 1 8.1\nS 1 8.1 2 60\nS 3 4.7 2 32 1 159\nS 3 4.7 1 32 4 -148\nS 2 4.7 1 32 4 148", + "mbid": "mb-log-kvrh-10025", + "atom_sequences": "S S S S S S", + "atom_sequences_plusplus": "S S S S S S 6.64 6.64 6.64 113 113 113", + "crystal_text_llm": "6.6 6.6 6.6\n113 113 113\nS\n0.23 0.12 0.90\nS\n0.90 0.23 0.12\nS\n0.12 0.90 0.23\nS\n0.77 0.88 0.10\nS\n0.10 0.77 0.88\nS\n0.88 0.10 0.77", + "slices": "S S S S S S 0 5 - o o 0 4 o - o 1 5 o o - 1 3 o - o 2 3 - o o 2 4 o o - " + }, + { + "local_env": "R-3\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nAl (2c) [O][Al]([O])([O])([O])([O])[O]\nO (6f) [Al]O[Al][Al][Al]", + "composition": "Al4O6", + "cif_symmetrized": "data_Al2O3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 13.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al12 O18'\n_cell_volume 276.05\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.0 0.0 0.31 1.0\n Al Al1 3 -0.0 0.0 0.5 1.0\n Al Al2 3 0.0 0.0 0.0 1.0\n O O3 18 0.01 0.31 0.59 1.0\n", + "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 5.32\n_cell_length_c 4.85\n_cell_angle_alpha 117.13\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al4 O6'\n_cell_volume 92.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.31 0.92 0.31 1.0\n Al Al3 1 0.69 0.08 0.69 1.0\n O O4 1 0.28 0.78 0.6 1.0\n O O5 1 0.4 0.22 0.11 1.0\n O O6 1 0.11 0.22 0.72 1.0\n O O7 1 0.89 0.78 0.28 1.0\n O O8 1 0.6 0.78 0.89 1.0\n O O9 1 0.72 0.22 0.4 1.0\n", + "zmatrix": "Al\nAl 1 3.6\nAl 2 3.4 1 73\nAl 2 3.4 1 107 3 -180\nO 3 1.8 2 27 1 112\nO 1 1.9 2 22 5 126\nO 2 1.9 6 83 5 96\nO 2 1.9 5 83 6 96\nO 2 1.9 8 83 5 -84\nO 4 1.8 2 27 6 46", + "mbid": "mb-log-kvrh-10028", + "atom_sequences": "Al Al Al Al O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al O O O O O O 4.85 5.32 4.85 117 60 117", + "crystal_text_llm": "4.8 5.3 4.8\n117 59 117\nAl\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.31 0.92 0.31\nAl\n0.69 0.08 0.69\nO\n0.28 0.78 0.60\nO\n0.40 0.22 0.11\nO\n0.11 0.22 0.72\nO\n0.89 0.78 0.28\nO\n0.60 0.78 0.89\nO\n0.72 0.22 0.40", + "slices": "Al Al Al Al O O O O O O 0 8 - - - 0 7 - - o 0 9 - o o 0 4 o - - 0 6 o o - 0 5 o o o 1 5 o o o 1 6 o o o 1 4 o o o 1 9 o o o 1 7 o o o 1 8 o o o 2 7 - o o 2 5 o + o 2 6 o + o 2 8 o o - 2 4 o o o 2 9 o + o 3 4 o - o 3 9 o o o 3 5 o o + 3 7 o - o 3 8 o - o 3 6 + o o " + }, + { + "local_env": "P6_222\nW (3d) [Si]1[Si][W]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[W@@]34[W]562[W]271[Si]1[W]894[Si]3[W@]39[Si]2[Si]5718[Si]63", + "composition": "Si6W3", + "cif_symmetrized": "data_Si2W\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si6 W3'\n_cell_volume 122.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 6 0.16 0.33 0.5 1.0\n W W1 3 0.0 0.5 0.17 1.0\n", + "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si6 W3'\n_cell_volume 122.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.84 0.83 1.0\n Si Si1 1 0.33 0.16 0.17 1.0\n Si Si2 1 0.84 0.67 0.5 1.0\n Si Si3 1 0.84 0.16 0.83 1.0\n Si Si4 1 0.67 0.84 0.17 1.0\n Si Si5 1 0.16 0.33 0.5 1.0\n W W6 1 0.5 0.0 0.5 1.0\n W W7 1 0.0 0.5 0.17 1.0\n W W8 1 0.5 0.5 0.83 1.0\n", + "zmatrix": "Si\nSi 1 5.7\nSi 2 3.2 1 47\nSi 3 3.2 2 102 1 94\nSi 3 2.6 2 54 1 -87\nSi 2 2.6 3 54 5 -102\nW 4 2.6 2 15 6 108\nW 6 2.6 2 62 5 64\nW 3 2.6 6 59 4 -47", + "mbid": "mb-log-kvrh-10037", + "atom_sequences": "Si Si Si Si Si Si W W W", + "atom_sequences_plusplus": "Si Si Si Si Si Si W W W 4.62 4.62 6.65 90 90 120", + "crystal_text_llm": "4.6 4.6 6.7\n90 90 120\nSi\n0.16 0.84 0.83\nSi\n0.33 0.16 0.17\nSi\n0.84 0.67 0.50\nSi\n0.84 0.16 0.83\nSi\n0.67 0.84 0.17\nSi\n0.16 0.33 0.50\nW\n0.50 0.00 0.50\nW\n0.00 0.50 0.17\nW\n0.50 0.50 0.83", + "slices": "Si Si Si Si Si Si W W W 0 2 - o o 0 8 - o o 0 8 o o o 0 8 o + o 0 3 - + o 0 3 - o o 0 3 o + o 0 7 o o + 0 6 o + o 0 1 o + + 1 4 - - o 1 4 o - o 1 4 o o o 1 5 o o o 1 7 o o o 1 7 o - o 1 7 + o o 1 6 o o o 1 8 o o - 2 8 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 4 o o o 2 6 o + o 2 6 o o o 2 6 + + o 2 7 + o o 3 6 o o o 3 8 o - o 3 8 o o o 3 8 + o o 3 7 + o + 3 4 o - + 3 5 + o o 4 8 o o - 4 7 o o o 4 7 + + o 4 7 + o o 4 6 o + o 5 6 - o o 5 6 o o o 5 6 o + o 5 7 o o o 5 8 o o o " + }, + { + "local_env": "I-4m2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) O1[Ti]O[Sn]O[Ti]1\nO (2f) [Sn]O[Ti]1O[Sn]O1", + "composition": "O4SnTi", + "cif_symmetrized": "data_TiSnO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 10.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural TiSnO4\n_chemical_formula_sum 'Ti2 Sn2 O8'\n_cell_volume 156.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.25 1.0\n Sn Sn1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.21 1.0\n O O3 4 0.0 0.5 0.06 1.0\n", + "cif_p1": "data_TiSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 141.21\n_cell_angle_beta 141.21\n_cell_angle_gamma 56.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnO4\n_chemical_formula_sum 'Ti1 Sn1 O4'\n_cell_volume 78.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n O O2 1 0.56 0.06 0.5 1.0\n O O3 1 0.21 0.21 0.0 1.0\n O O4 1 0.94 0.44 0.5 1.0\n O O5 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Ti\nSn 1 3.2\nO 1 2.0 2 37\nO 1 2.0 2 40 3 -180\nO 1 2.0 4 103 3 -180\nO 5 4.1 1 152 4 0", + "mbid": "mb-log-kvrh-10038", + "atom_sequences": "Ti Sn O O O O", + "atom_sequences_plusplus": "Ti Sn O O O O 5.86 5.86 5.86 141 141 56", + "crystal_text_llm": "5.9 5.9 5.9\n141 141 56\nTi\n0.75 0.25 0.50\nSn\n0.00 0.00 0.00\nO\n0.56 0.06 0.50\nO\n0.21 0.21 0.00\nO\n0.94 0.44 0.50\nO\n0.79 0.79 0.00", + "slices": "Ti Sn O O O O 0 3 o o o 0 3 + o + 0 2 o o o 0 5 o o + 0 5 o - o 0 4 o o o 1 5 - - o 1 2 - o - 1 2 o o o 1 4 - o o 1 4 - - - 1 3 o o o " + }, + { + "local_env": "P1\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nC (1a) [O]C(=O)[O]\nC (1a) [O]C(=O)[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]", + "composition": "C2Ba2O6", + "cif_symmetrized": "data_BaCO3\n_symmetry_space_group_name_H-M Pnn2\n_cell_length_a 4.49\n_cell_length_b 7.06\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 34\n_chemical_formula_structural BaCO3\n_chemical_formula_sum 'Ba2 C2 O6'\n_cell_volume 173.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.51 1.0\n C C1 2 0.0 0.5 0.5 1.0\n O O2 4 0.14 0.63 0.37 1.0\n O O3 2 0.0 0.5 0.74 1.0\n", + "cif_p1": "data_BaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.97\n_cell_length_c 8.88\n_cell_angle_alpha 26.73\n_cell_angle_beta 52.64\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCO3\n_chemical_formula_sum 'Ba2 C2 O6'\n_cell_volume 173.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.51 1.0 0.5 1.0\n Ba Ba1 1 0.51 0.5 0.51 1.0\n C C2 1 0.0 0.0 1.0 1.0\n C C3 1 1.0 0.5 0.0 1.0\n O O4 1 0.24 1.0 0.0 1.0\n O O5 1 0.0 0.36 0.01 1.0\n O O6 1 0.24 0.5 0.99 1.0\n O O7 1 0.01 0.14 0.72 1.0\n O O8 1 0.75 0.64 1.0 1.0\n O O9 1 0.75 0.87 0.27 1.0\n", + "zmatrix": "Ba\nBa 1 5.0\nC 2 3.6 1 136\nC 2 3.6 3 89 1 -178\nO 2 2.7 4 89 3 -95\nO 3 5.8 4 70 5 98\nO 1 2.7 2 46 5 117\nO 3 1.3 2 96 5 46\nO 1 2.7 7 86 2 -126\nO 2 2.8 1 26 7 -157", + "mbid": "mb-log-kvrh-10050", + "atom_sequences": "Ba Ba C C O O O O O O", + "atom_sequences_plusplus": "Ba Ba C C O O O O O O 5.47 9.97 8.88 26 52 57", + "crystal_text_llm": "5.5 10.0 8.9\n26 52 57\nBa\n0.51 1.00 0.50\nBa\n0.51 0.50 0.51\nC\n0.00 0.00 1.00\nC\n1.00 0.50 0.00\nO\n0.24 1.00 0.00\nO\n0.00 0.36 0.01\nO\n0.24 0.50 0.99\nO\n0.01 0.14 0.72\nO\n0.75 0.64 1.00\nO\n0.75 0.87 0.27", + "slices": "Ba Ba C C O O O O O O 0 6 o o o 0 6 o + - 0 7 o + o 0 9 o o o 0 8 o o o 0 5 + + o 1 4 o - + 1 4 o o o 1 5 o o + 1 7 + o o 1 8 o o - 1 9 o o o 2 9 - - + 2 4 o - + 2 7 o o o 3 8 o o - 3 5 + o o 3 6 + o - " + }, + { + "local_env": "P6_3/mcm\nC (2a) [O]C(=O)[O]\nLi (4d) [Li][O].[O].[O].[O].[O].[O]\nO (6g) [C]=O", + "composition": "C2Li4O6", + "cif_symmetrized": "data_Li2CO3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 100.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.0 1.0\n C C1 2 0.0 0.0 0.25 1.0\n O O2 6 0.0 0.28 0.25 1.0\n", + "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 100.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.0 1.0\n Li Li1 1 0.67 0.33 0.0 1.0\n Li Li2 1 0.33 0.67 0.5 1.0\n Li Li3 1 0.67 0.33 0.5 1.0\n C C4 1 0.0 0.0 0.25 1.0\n C C5 1 0.0 0.0 0.75 1.0\n O O6 1 0.72 0.0 0.75 1.0\n O O7 1 0.28 0.0 0.25 1.0\n O O8 1 0.0 0.72 0.75 1.0\n O O9 1 0.0 0.28 0.25 1.0\n O O10 1 0.28 0.28 0.75 1.0\n O O11 1 0.72 0.72 0.25 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 1 2.7 2 90\nLi 3 2.7 2 45 1 180\nC 1 3.0 3 63 2 60\nC 5 2.7 3 63 4 76\nO 4 2.2 6 79 5 -128\nO 5 1.3 2 39 4 -52\nO 3 2.2 6 79 5 128\nO 5 1.3 1 39 3 52\nO 6 1.3 3 39 4 52\nO 4 2.2 2 51 3 -37", + "mbid": "mb-log-kvrh-10051", + "atom_sequences": "Li Li Li Li C C O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li C C O O O O O O 4.65 4.65 5.38 90 90 120", + "crystal_text_llm": "4.7 4.7 5.4\n90 90 120\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nLi\n0.33 0.67 0.50\nLi\n0.67 0.33 0.50\nC\n0.00 0.00 0.25\nC\n0.00 0.00 0.75\nO\n0.72 0.00 0.75\nO\n0.28 0.00 0.25\nO\n0.00 0.72 0.75\nO\n0.00 0.28 0.25\nO\n0.28 0.28 0.75\nO\n0.72 0.72 0.25", + "slices": "Li Li Li Li C C O O O O O O 0 9 o o o 0 8 o o - 0 7 o + o 0 10 o o - 0 6 o + - 0 11 o o o 1 10 o o - 1 7 o o o 1 11 o o o 1 6 o o - 1 9 + o o 1 8 + o - 2 9 o o o 2 7 o + o 2 8 o o o 2 10 o o o 2 11 o o o 2 6 o + o 3 7 o o o 3 10 o o o 3 11 o o o 3 9 + o o 3 6 o o o 3 8 + o o 4 11 - - o 4 9 o o o 4 7 o o o 5 6 - o o 5 8 o - o 5 10 o o o " + }, + { + "local_env": "P4_12_12\nO (4a) [Fe]O[Fe].[Fe]\nFe (4a) [O][Fe](F)(F)(F)([O])[O]\nF (4a) [O][Fe](F)(F)[O].F[Fe]F.F[Fe]", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.03 0.03 0.0 1.0\n O O1 4 0.18 0.82 0.25 1.0\n F F2 4 0.21 0.79 0.75 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.03 0.03 1.0\n Fe Fe1 1 0.25 0.47 0.53 1.0\n Fe Fe2 1 0.5 0.97 0.97 1.0\n Fe Fe3 1 0.75 0.53 0.47 1.0\n O O4 1 0.25 0.18 0.82 1.0\n O O5 1 0.5 0.68 0.68 1.0\n O O6 1 0.75 0.82 0.18 1.0\n O O7 1 0.0 0.32 0.32 1.0\n F F8 1 0.25 0.79 0.21 1.0\n F F9 1 0.5 0.29 0.29 1.0\n F F10 1 0.75 0.21 0.79 1.0\n F F11 1 0.0 0.71 0.71 1.0\n", + "zmatrix": "Fe\nFe 1 3.5\nFe 2 3.5 1 173\nFe 2 3.1 3 64 1 82\nO 2 1.9 4 99 1 98\nO 3 1.9 4 26 2 0\nO 4 1.9 6 97 2 95\nO 1 1.9 2 26 5 98\nF 2 2.2 8 83 6 0\nF 4 2.1 2 42 6 -180\nF 4 2.2 6 83 10 -85\nF 2 2.1 8 80 9 85", + "mbid": "mb-log-kvrh-10065", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 6.12 4.76 4.76 90 90 90", + "crystal_text_llm": "6.1 4.8 4.8\n90 90 90\nFe\n0.00 0.03 0.03\nFe\n0.25 0.47 0.53\nFe\n0.50 0.97 0.97\nFe\n0.75 0.53 0.47\nO\n0.25 0.18 0.82\nO\n0.50 0.68 0.68\nO\n0.75 0.82 0.18\nO\n0.00 0.32 0.32\nF\n0.25 0.79 0.21\nF\n0.50 0.29 0.29\nF\n0.75 0.21 0.79\nF\n0.00 0.71 0.71", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 6 - - o 0 10 - o - 0 11 o - - 0 8 o - o 0 4 o o - 0 7 o o o 1 7 o o o 1 11 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 5 o o o 2 8 o o + 2 4 o + o 2 5 o o o 2 6 o o + 2 10 o + o 2 9 o + + 3 9 o o o 3 5 o o o 3 7 + o o 3 10 o o o 3 6 o o o 3 11 + o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Th]234[Th]561[Th@]14[Th@]47[Th@@]83[Th@@]32[Th@@]25[Th@]56[Th@@]17[Th@]15[Th@]32[Th@@]481\nTh (3c) [Th]1[Th][Th]2[Th]1[Th]12[Th]234[Th]51([Mg]3)[Mg][Th@]15[Th@@]4([Mg]2)[Mg]1", + "composition": "MgTh3", + "cif_symmetrized": "data_Th3Mg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Th3Mg\n_chemical_formula_sum 'Th3 Mg1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 3 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Th3Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3Mg\n_chemical_formula_sum 'Th3 Mg1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.5 0.5 0.0 1.0\n Th Th1 1 0.5 0.0 0.5 1.0\n Th Th2 1 0.0 0.5 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Th\nTh 1 3.5\nTh 1 3.5 2 60\nMg 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-10071", + "atom_sequences": "Th Th Th Mg", + "atom_sequences_plusplus": "Th Th Th Mg 4.96 4.96 4.96 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nTh\n0.50 0.50 0.00\nTh\n0.50 0.00 0.50\nTh\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Th Th Th Mg 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "I4/m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nO (1b) [Na][Fe](O[Fe]([Na])[Na])[Na]\nO (4h) [Na]O[Fe].[Na].[Na].[Na]\nNa (4h) [O][Na].[O].[O].[O].[O].[O]", + "composition": "FeNa4O5", + "cif_symmetrized": "data_Na4FeO5\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 7.42\n_cell_length_b 7.42\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Na4FeO5\n_chemical_formula_sum 'Na8 Fe2 O10'\n_cell_volume 251.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.1 0.71 0.5 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n O O2 8 0.07 0.76 0.0 1.0\n O O3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Na4FeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 99.17\n_cell_angle_beta 113.53\n_cell_angle_gamma 66.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4FeO5\n_chemical_formula_sum 'Na4 Fe1 O5'\n_cell_volume 125.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6 0.19 0.39 1.0\n Na Na1 1 0.79 0.61 0.19 1.0\n Na Na2 1 0.21 0.39 0.81 1.0\n Na Na3 1 0.4 0.81 0.61 1.0\n Fe Fe4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.07 0.17 0.31 1.0\n O O7 1 0.24 0.69 0.17 1.0\n O O8 1 0.76 0.31 0.83 1.0\n O O9 1 0.93 0.83 0.69 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 1 3.3 2 118\nNa 3 3.3 2 31 1 -180\nFe 1 3.2 3 92 2 -125\nO 5 2.3 1 45 2 56\nO 5 1.9 1 45 3 4\nO 2 2.3 4 45 1 71\nO 3 2.3 1 45 4 -71\nO 4 2.3 2 58 9 89", + "mbid": "mb-log-kvrh-10072", + "atom_sequences": "Na Na Na Na Fe O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe O O O O O 4.57 5.72 5.72 99 113 66", + "crystal_text_llm": "4.6 5.7 5.7\n99 113 66\nNa\n0.60 0.19 0.39\nNa\n0.79 0.61 0.19\nNa\n0.21 0.39 0.81\nNa\n0.40 0.81 0.61\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.07 0.17 0.31\nO\n0.24 0.69 0.17\nO\n0.76 0.31 0.83\nO\n0.93 0.83 0.69", + "slices": "Na Na Na Na Fe O O O O O 0 5 o o o 0 6 o o o 0 6 + o o 0 9 o - o 0 8 o o o 1 8 o o - 1 5 o + o 1 7 o o o 1 7 + o o 1 6 + o o 2 8 - o o 2 8 o o o 2 9 - o o 2 5 o o + 2 7 o o + 3 7 o o o 3 6 o + o 3 9 - o o 3 9 o o o 3 5 o + + 4 9 - - - 4 8 - o - 4 7 o - o 4 6 o o o 4 5 o o o 4 5 - o o " + }, + { + "local_env": "Pmc2_1\nW (2a) [O][W](Br)(Br)([O])([O])[O]\nO (2a) [W]O[W]\nO (2a) [W]O[W]\nBr (4c) [O][W](Br)([O])([O])[O]", + "composition": "Br4O4W2", + "cif_symmetrized": "data_W(BrO)2\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 8.82\n_cell_length_b 3.87\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 2 0.0 0.03 0.97 1.0\n Br Br1 4 0.28 0.0 0.46 1.0\n O O2 2 0.0 0.0 0.22 1.0\n O O3 2 0.0 0.49 0.47 1.0\n", + "cif_p1": "data_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 3.87\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.03 0.97 0.0 1.0\n W W1 1 0.53 0.03 0.0 1.0\n Br Br2 1 0.04 0.0 0.28 1.0\n Br Br3 1 0.04 0.0 0.72 1.0\n Br Br4 1 0.54 1.0 0.28 1.0\n Br Br5 1 0.54 1.0 0.72 1.0\n O O6 1 0.03 0.49 0.0 1.0\n O O7 1 0.28 0.0 0.0 1.0\n O O8 1 0.53 0.51 0.0 1.0\n O O9 1 0.78 1.0 0.0 1.0\n", + "zmatrix": "W\nW 1 5.3\nBr 2 4.5 1 54\nBr 3 3.8 2 124 1 -119\nBr 2 4.5 1 56 3 -95\nBr 5 3.8 4 55 3 180\nO 1 1.9 3 34 2 62\nO 2 1.9 7 28 3 56\nO 2 1.9 8 94 5 -34\nO 9 2.7 5 64 2 -129", + "mbid": "mb-log-kvrh-10073", + "atom_sequences": "W W Br Br Br Br O O O O", + "atom_sequences_plusplus": "W W Br Br Br Br O O O O 7.71 3.87 8.82 90 90 90", + "crystal_text_llm": "7.7 3.9 8.8\n90 90 90\nW\n0.03 0.97 0.00\nW\n0.53 0.03 0.00\nBr\n0.04 0.00 0.28\nBr\n0.04 0.00 0.72\nBr\n0.54 1.00 0.28\nBr\n0.54 1.00 0.72\nO\n0.03 0.49 0.00\nO\n0.28 0.00 0.00\nO\n0.53 0.51 0.00\nO\n0.78 1.00 0.00", + "slices": "Br Br O O W 0 2 o - o 0 2 o o o 0 4 o - o 0 3 - o o 0 3 o o o 1 2 o - + 1 2 o o + 1 4 o - + 1 3 - o + 1 3 o o + 2 4 o - o 2 4 o o o 3 4 o - o 3 4 + - o " + }, + { + "local_env": "P1\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nF (1a) [O][V](O[V]=O)F.[O][V](F)F\nF (1a) [O][V]O[V]F.F[V]\nO (1a) [V]O[V].F[V]\nO (1a) [V]O[V].[V]\nO (1a) [V]O[V].[V]\nO (1a) [V][V]O[V]", + "composition": "F2O4V3", + "cif_symmetrized": "data_V3(O2F)2\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.09\n_cell_length_b 5.12\n_cell_length_c 5.58\n_cell_angle_alpha 92.04\n_cell_angle_beta 116.33\n_cell_angle_gamma 118.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3(O2F)2\n_chemical_formula_sum 'V3 O4 F2'\n_cell_volume 108.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.29 0.63 0.94 1.0\n V V1 1 0.65 0.33 0.01 1.0\n V V2 1 0.7 0.83 0.57 1.0\n O O3 1 0.2 0.92 0.8 1.0\n O O4 1 0.51 0.58 0.76 1.0\n O O5 1 0.54 0.51 0.23 1.0\n O O6 1 0.85 0.25 0.79 1.0\n F F7 1 0.17 0.71 0.25 1.0\n F F8 1 0.78 0.07 0.26 1.0\n", + "cif_p1": "data_V3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.58\n_cell_length_c 5.09\n_cell_angle_alpha 91.84\n_cell_angle_beta 61.49\n_cell_angle_gamma 63.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3(O2F)2\n_chemical_formula_sum 'V3 O4 F2'\n_cell_volume 108.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.31 0.06 0.35 1.0\n V V1 1 0.73 0.43 0.14 1.0\n V V2 1 0.68 0.99 0.64 1.0\n O O3 1 0.54 0.21 0.07 1.0\n O O4 1 0.18 0.24 0.75 1.0\n O O5 1 0.88 0.2 0.4 1.0\n O O6 1 0.72 0.77 0.31 1.0\n F F7 1 0.19 0.74 0.52 1.0\n F F8 1 0.53 0.75 0.93 1.0\n", + "zmatrix": "V\nV 1 3.5\nV 2 3.8 1 130\nO 1 1.9 2 28 3 156\nO 1 1.9 4 106 2 17\nO 2 2.1 4 92 5 45\nO 3 1.9 2 15 6 157\nF 2 2.2 7 73 4 -12\nF 3 2.1 7 89 6 -27", + "mbid": "mb-log-kvrh-10080", + "atom_sequences": "V V V O O O O F F", + "atom_sequences_plusplus": "V V V O O O O F F 5.12 5.58 5.09 91 61 63", + "crystal_text_llm": "5.1 5.6 5.1\n91 61 63\nV\n0.31 0.06 0.35\nV\n0.73 0.43 0.14\nV\n0.68 0.99 0.64\nO\n0.54 0.21 0.07\nO\n0.18 0.24 0.75\nO\n0.88 0.20 0.40\nO\n0.72 0.77 0.31\nF\n0.19 0.74 0.52\nF\n0.53 0.75 0.93", + "slices": "V V V O O O O F F 0 7 o - o 0 5 - o o 0 4 o o o 0 8 o - - 0 6 o - o 0 3 o o o 1 3 o o o 1 5 o o o 1 7 o o o 1 4 + o - 1 8 o o - 1 6 o o o 2 6 o o o 2 8 o o o 2 4 o + o 2 3 o + + 2 7 + o o 2 5 o + o 6 7 o o o 6 8 o o - " + }, + { + "local_env": "Pm-3m\nHg (1a) [Ti@]123[Ti@]45[Ti@@]63[Ti]378[Ti@]92[Ti@]21[Ti@]14[Ti]4%105[Ti]567[Hg]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Hg@]123[Ti@]45[Ti@@]63[Hg]378[Ti@]92[Ti@@]21[Hg@]15[Ti]5%104[Ti]467[Hg]675[Ti]521[Ti]396[Ti]8%10475", + "composition": "HgTi3", + "cif_symmetrized": "data_Ti3Hg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Hg\n_chemical_formula_sum 'Ti3 Hg1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Hg\n_chemical_formula_sum 'Ti3 Hg1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nHg 1 2.9 2 60 3 -71", + "mbid": "mb-log-kvrh-10096", + "atom_sequences": "Ti Ti Ti Hg", + "atom_sequences_plusplus": "Ti Ti Ti Hg 4.14 4.14 4.14 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Hg 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (3c) [Ru]O[Ru]", + "composition": "BaO3Ru", + "cif_symmetrized": "data_BaRuO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaRuO3\n_chemical_formula_sum 'Ba1 Ru1 O3'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuO3\n_chemical_formula_sum 'Ba1 Ru1 O3'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nRu 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-10100", + "atom_sequences": "Ba Ru O O O", + "atom_sequences_plusplus": "Ba Ru O O O 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Ba Ru O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P3m1\nS (1a) [In][S]([In])[In]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nS (1a) [Zn]S([In])([In])[In]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nIn (1b) [S][In]([S])[S].[S]\nZn (1b) [S][Zn]([S])([S])[S]\nS (1b) [Zn]S([In])([In])[In]\nS (1b) [Zn]S([In])([Zn])[Zn]\nS (1b) [Zn][S]([Zn])[Zn]\nIn (1c) [S][In]([S])[S].[S].[S].[S]", + "composition": "In2S6Zn3", + "cif_symmetrized": "data_Zn3(InS3)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 18.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural Zn3(InS3)2\n_chemical_formula_sum 'Zn3 In2 S6'\n_cell_volume 248.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.22 1.0\n Zn Zn1 1 0.0 0.0 0.8 1.0\n Zn Zn2 1 0.33 0.67 0.63 1.0\n In In3 1 0.33 0.67 0.05 1.0\n In In4 1 0.67 0.33 0.42 1.0\n S S5 1 0.0 0.0 0.34 1.0\n S S6 1 0.0 0.0 0.66 1.0\n S S7 1 0.0 0.0 0.99 1.0\n S S8 1 0.33 0.67 0.18 1.0\n S S9 1 0.33 0.67 0.49 1.0\n S S10 1 0.33 0.67 0.83 1.0\n", + "cif_p1": "data_Zn3(InS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 18.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3(InS3)2\n_chemical_formula_sum 'Zn3 In2 S6'\n_cell_volume 248.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.8 1.0\n Zn Zn1 1 0.33 0.67 0.63 1.0\n Zn Zn2 1 0.0 0.0 0.22 1.0\n In In3 1 0.67 0.33 0.42 1.0\n In In4 1 0.33 0.67 0.05 1.0\n S S5 1 0.33 0.67 0.83 1.0\n S S6 1 0.0 0.0 0.66 1.0\n S S7 1 0.33 0.67 0.18 1.0\n S S8 1 0.0 0.0 0.34 1.0\n S S9 1 0.0 0.0 0.99 1.0\n S S10 1 0.33 0.67 0.49 1.0\n", + "zmatrix": "Zn\nZn 1 3.9\nZn 2 7.9 1 128\nIn 3 4.3 2 27 1 -91\nIn 3 4.0 4 124 2 111\nS 1 2.4 2 72 4 148\nS 2 2.3 1 39 6 180\nS 3 2.4 5 36 4 33\nS 3 2.2 4 31 8 -125\nS 1 3.7 6 73 7 -180\nS 2 2.5 4 30 9 -49", + "mbid": "mb-log-kvrh-10102", + "atom_sequences": "Zn Zn Zn In In S S S S S S", + "atom_sequences_plusplus": "Zn Zn Zn In In S S S S S S 3.91 3.91 18.78 90 90 120", + "crystal_text_llm": "3.9 3.9 18.8\n90 90 120\nZn\n0.00 0.00 0.80\nZn\n0.33 0.67 0.63\nZn\n0.00 0.00 0.22\nIn\n0.67 0.33 0.42\nIn\n0.33 0.67 0.05\nS\n0.33 0.67 0.83\nS\n0.00 0.00 0.66\nS\n0.33 0.67 0.18\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.99\nS\n0.33 0.67 0.49", + "slices": "Zn Zn Zn In In S S S S S S 0 5 - - o 0 5 o - o 0 5 o o o 0 6 o o o 1 6 o + o 1 6 o o o 1 6 + + o 1 10 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 8 o o o 3 8 o o o 3 8 + o o 3 8 + + o 3 10 o o o 3 10 o - o 3 10 + o o 4 9 o + - 4 9 o o - 4 9 + + - 4 7 o o o " + }, + { + "local_env": "P1\nF (1a) F[Bi](F)F.F[Bi].[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.F[Bi].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[K].[F].[K]\nF (1a) F[Bi](F)F.F[K].[F].[K].[K]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F].[F]\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F]", + "composition": "Bi2F7K", + "cif_symmetrized": "data_KBi2F7\n_symmetry_space_group_name_H-M P1\n_cell_length_a 3.98\n_cell_length_b 4.33\n_cell_length_c 10.78\n_cell_angle_alpha 88.65\n_cell_angle_beta 87.25\n_cell_angle_gamma 63.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBi2F7\n_chemical_formula_sum 'K1 Bi2 F7'\n_cell_volume 165.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.73 0.66 0.67 1.0\n Bi Bi1 1 0.37 0.2 0.34 1.0\n Bi Bi2 1 0.95 0.1 0.98 1.0\n F F3 1 0.05 0.0 0.78 1.0\n F F4 1 0.05 0.97 0.26 1.0\n F F5 1 0.13 0.07 0.51 1.0\n F F6 1 0.38 0.32 0.89 1.0\n F F7 1 0.4 0.28 0.13 1.0\n F F8 1 0.69 0.69 0.98 1.0\n F F9 1 0.73 0.61 0.36 1.0\n", + "cif_p1": "data_KBi2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 4.35\n_cell_length_c 12.69\n_cell_angle_alpha 61.86\n_cell_angle_beta 64.37\n_cell_angle_gamma 62.33\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBi2F7\n_chemical_formula_sum 'K1 Bi2 F7'\n_cell_volume 165.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.06 0.01 0.33 1.0\n Bi Bi1 1 0.03 0.88 0.02 1.0\n Bi Bi2 1 0.91 0.14 0.66 1.0\n F F3 1 0.6 0.57 0.11 1.0\n F F4 1 0.83 0.77 0.22 1.0\n F F5 1 0.28 0.29 0.74 1.0\n F F6 1 0.71 0.45 0.49 1.0\n F F7 1 0.7 0.75 0.64 1.0\n F F8 1 0.36 0.3 0.02 1.0\n F F9 1 0.81 0.85 0.87 1.0\n", + "zmatrix": "K\nBi 1 3.9\nBi 1 6.8 2 108\nF 2 2.5 1 59 3 38\nF 4 2.6 2 131 1 -108\nF 3 2.2 5 95 1 -57\nF 3 2.3 5 14 6 7\nF 3 2.3 6 75 7 77\nF 2 2.3 4 68 1 -66\nF 8 3.4 3 111 6 96", + "mbid": "mb-log-kvrh-10105", + "atom_sequences": "K Bi Bi F F F F F F F", + "atom_sequences_plusplus": "K Bi Bi F F F F F F F 3.98 4.35 12.69 61 64 62", + "crystal_text_llm": "4.0 4.4 12.7\n61 64 62\nK\n0.06 0.01 0.33\nBi\n0.03 0.88 0.02\nBi\n0.91 0.14 0.66\nF\n0.60 0.57 0.11\nF\n0.83 0.77 0.22\nF\n0.28 0.29 0.74\nF\n0.71 0.45 0.49\nF\n0.70 0.75 0.64\nF\n0.36 0.30 0.02\nF\n0.81 0.85 0.87", + "slices": "K Bi Bi F F F F F F F 0 4 - - o 0 4 o - o 0 4 - o o 0 6 - - o 0 6 - o o 0 6 o - o 0 3 - o o 1 3 - o o 1 3 o o o 1 9 - o - 1 9 o o - 1 4 - o o 1 8 - + o 1 8 o o o 1 8 o + o 2 7 o - o 2 7 o o o 2 7 + - o 2 9 o - o 2 6 o o o 2 5 o o o 2 5 + o o 3 8 o o o 3 8 + o o 3 8 o + o 3 4 o - o 3 4 - o o 3 4 o o o 3 9 o o - 4 6 o o o 5 9 - - o 5 9 - o o 5 9 o - o 5 7 - o o 5 7 o - o 5 7 o o o 5 6 o o o 6 7 o - o 6 7 o o o 8 9 - o - 8 9 o - - " + }, + { + "local_env": "Pm-3m\nK (1a) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[I].[I]\nI (1b) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[K].[I]", + "composition": "IK", + "cif_symmetrized": "data_KI\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KI\n_chemical_formula_sum 'K1 I1'\n_cell_volume 82.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KI\n_chemical_formula_sum 'K1 I1'\n_cell_volume 82.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nI 1 3.8", + "mbid": "mb-log-kvrh-10111", + "atom_sequences": "K I", + "atom_sequences_plusplus": "K I 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.50", + "slices": "K I 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[Hf][Sb]2[Hf][Sb]3[Sb]2[Sb]([Hf]1)[Hf]3\nSb (2c) [Hf][Sb][Hf]12([Sb][Hf])[Sb][Hf][Sb]2[Hf][Sb]1\nHf (2c) [Sb][Hf]123([Sb])[Sb]4[Sb]2[Sb]1[Sb]34.[Sb].[Sb].[Sb]", + "composition": "Hf2Sb4", + "cif_symmetrized": "data_HfSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf2 Sb4'\n_cell_volume 147.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.73 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf2 Sb4'\n_cell_volume 147.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.73 1.0\n Hf Hf1 1 0.25 0.25 0.27 1.0\n Sb Sb2 1 0.75 0.75 0.38 1.0\n Sb Sb3 1 0.25 0.25 0.62 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nSb 1 3.0 2 36\nSb 2 3.0 1 36 3 180\nSb 2 3.1 3 78 4 -151\nSb 5 2.9 2 62 3 -83", + "mbid": "mb-log-kvrh-10113", + "atom_sequences": "Hf Hf Sb Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Sb Sb Sb Sb 4.15 4.15 8.57 90 90 90", + "crystal_text_llm": "4.1 4.1 8.6\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nSb\n0.75 0.75 0.38\nSb\n0.25 0.25 0.62\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00", + "slices": "Hf Hf Sb Sb Sb Sb 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Bi]1O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O1.[O]\nO (2d) [Bi]O[Bi]1O[Bi]O1.[O][Bi]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O].[O]", + "composition": "Bi2O3", + "cif_symmetrized": "data_Bi2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi2 O3'\n_cell_volume 78.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.33 0.67 0.24 1.0\n O O1 2 0.33 0.67 0.63 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi2 O3'\n_cell_volume 78.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.76 1.0\n Bi Bi1 1 0.33 0.67 0.24 1.0\n O O2 1 0.67 0.33 0.37 1.0\n O O3 1 0.33 0.67 0.63 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 3.8\nO 1 2.3 2 36\nO 2 2.3 1 36 3 180\nO 2 2.7 3 77 4 -132", + "mbid": "mb-log-kvrh-10114", + "atom_sequences": "Bi Bi O O O", + "atom_sequences_plusplus": "Bi Bi O O O 3.88 3.88 6.02 90 90 120", + "crystal_text_llm": "3.9 3.9 6.0\n90 89 120\nBi\n0.67 0.33 0.76\nBi\n0.33 0.67 0.24\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63\nO\n0.00 0.00 0.00", + "slices": "Bi Bi O O O 0 4 o o + 0 4 + + + 0 4 + o + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 2 - o o 1 2 o + o 1 2 o o o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o o + 3 4 o + + " + }, + { + "local_env": "Cm\nN (1a) [Hf]1[Hf]2[Hf]1[N]12[Hf][Hf]1\nO (1a) [Hf]O[Hf].[Hf]#[Hf]\nN (1a) [Hf][N@]12[Hf][Hf]2[Hf]2[Hf]1O2\nN (1a) [Hf][N@]12[Hf][Hf]3O[Hf@]41[Hf@@]2([N]4)O3\nN (1a) [Hf][N]([Hf])([Hf])[Hf]\nO (1a) [N]1[Hf@]23[N][Hf@]45[Hf@]1([N]4)[Hf@]1(O2)[Hf@@]5(O3)O1\nN (1a) [N]1[Hf]2[Hf]1[N]12[Hf][Hf]1.[Hf]\nHf (1a) [N][Hf]([N])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[O]\nHf (1a) [N][Hf]([O])([O])([O])([N])[N]", + "composition": "Hf5N5O2", + "cif_symmetrized": "data_Hf5N5O2\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 10.36\n_cell_length_b 3.07\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Hf5N5O2\n_chemical_formula_sum 'Hf10 N10 O4'\n_cell_volume 280.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.01 0.0 0.49 1.0\n Hf Hf1 2 0.11 0.0 0.92 1.0\n Hf Hf2 2 0.19 0.5 0.3 1.0\n Hf Hf3 2 0.3 0.0 0.7 1.0\n Hf Hf4 2 0.39 0.5 0.08 1.0\n N N5 2 0.05 0.0 0.28 1.0\n N N6 2 0.16 0.5 0.55 1.0\n N N7 2 0.23 0.5 0.85 1.0\n N N8 2 0.26 0.0 0.14 1.0\n N N9 2 0.49 0.0 0.99 1.0\n O O10 2 0.35 0.0 0.45 1.0\n O O11 2 0.45 0.5 0.71 1.0\n", + "cif_p1": "data_Hf5N5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 5.4\n_cell_length_c 9.17\n_cell_angle_alpha 74.85\n_cell_angle_beta 90.0\n_cell_angle_gamma 73.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5N5O2\n_chemical_formula_sum 'Hf5 N5 O2'\n_cell_volume 140.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.78 0.92 1.0\n Hf Hf1 1 0.7 0.6 0.3 1.0\n Hf Hf2 1 0.31 0.39 0.7 1.0\n Hf Hf3 1 0.89 0.22 0.08 1.0\n Hf Hf4 1 0.99 0.02 0.51 1.0\n N N5 1 0.51 0.98 0.01 1.0\n N N6 1 0.74 0.52 0.86 1.0\n N N7 1 0.27 0.47 0.15 1.0\n N N8 1 0.34 0.32 0.45 1.0\n N N9 1 0.95 0.09 0.72 1.0\n O O10 1 0.05 0.91 0.29 1.0\n O O11 1 0.65 0.69 0.55 1.0\n", + "zmatrix": "Hf\nHf 1 6.2\nHf 1 3.2 2 32\nHf 2 3.2 3 122 1 -180\nHf 2 3.1 3 56 4 -33\nN 2 2.8 4 79 5 180\nN 1 2.2 3 46 5 -15\nN 4 2.2 2 46 6 -76\nN 5 2.2 2 48 3 46\nN 5 2.1 3 39 7 37\nO 2 2.2 8 82 6 72\nO 3 2.4 2 38 7 23", + "mbid": "mb-log-kvrh-10148", + "atom_sequences": "Hf Hf Hf Hf Hf N N N N N O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf N N N N N O O 3.07 5.4 9.17 74 90 73", + "crystal_text_llm": "3.1 5.4 9.2\n74 90 73\nHf\n0.11 0.78 0.92\nHf\n0.70 0.60 0.30\nHf\n0.31 0.39 0.70\nHf\n0.89 0.22 0.08\nHf\n0.99 0.02 0.51\nN\n0.51 0.98 0.01\nN\n0.74 0.52 0.86\nN\n0.27 0.47 0.15\nN\n0.34 0.32 0.45\nN\n0.95 0.09 0.72\nO\n0.05 0.91 0.29\nO\n0.65 0.69 0.55", + "slices": "Hf Hf Hf Hf Hf N N N N N O O 0 6 - o o 0 6 o o o 0 7 o o + 0 5 - o + 0 5 o o + 0 9 - + o 1 7 o o o 1 7 + o o 1 8 o o o 1 8 + o o 1 10 o o o 1 10 + o o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - o o 2 11 o o o 2 6 - o o 2 6 o o o 2 8 o o o 3 5 o - o 3 5 + - o 3 7 o o o 3 7 + o o 3 10 + - o 3 6 o o - 4 10 + - o 4 11 o - o 4 11 + - o 4 8 o o o 4 8 + o o 4 9 o o o 6 11 o o o 7 8 o o o 8 11 o o o 8 11 - o o 10 11 o o o 10 11 - o o " + }, + { + "local_env": "Pa-3\nIr (4a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ir][Te][Ir].[Te].[Ir]", + "composition": "Ir4Te8", + "cif_symmetrized": "data_Te2Ir\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te8 Ir4'\n_cell_volume 280.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Ir Ir1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te8 Ir4'\n_cell_volume 280.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.37 0.13 0.87 1.0\n Te Te1 1 0.13 0.87 0.37 1.0\n Te Te2 1 0.87 0.37 0.13 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Ir Ir8 1 0.0 0.5 0.5 1.0\n Ir Ir9 1 0.5 0.5 0.0 1.0\n Ir Ir10 1 0.5 0.0 0.5 1.0\n Ir Ir11 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 6.0\nTe 1 6.0 2 60\nTe 1 4.0 2 41 3 49\nTe 4 3.0 1 60 2 -49\nTe 2 3.6 4 56 1 41\nTe 1 3.6 3 34 4 -101\nTe 2 3.6 3 34 4 101\nIr 5 2.7 2 48 6 53\nIr 5 2.7 3 48 8 53\nIr 1 2.7 5 48 7 -53\nIr 5 4.2 9 82 10 -76", + "mbid": "mb-log-kvrh-10179", + "atom_sequences": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir 6.54 6.54 6.54 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.13 0.87\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.63 0.63 0.63\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.00 0.00", + "slices": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir 0 11 o o + 0 10 o o o 0 7 o - + 0 9 o o + 1 8 o o o 1 11 o + o 1 6 - + o 1 10 o + o 2 9 o o o 2 11 + o o 2 5 + o - 2 8 + o o 3 4 o o o 3 9 o o + 3 10 o + o 3 8 + o o 4 8 o o o 4 10 o o o 4 9 o o o 5 8 o o o 5 11 o + + 5 9 o o + 6 10 o o o 6 11 + o + 6 8 + o o 7 9 o o o 7 10 o + o 7 11 + + o " + }, + { + "local_env": "Pm-3m\nK (1a) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[Br].[Br].[Br]\nBr (1b) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[K].[Br].[Br]", + "composition": "BrK", + "cif_symmetrized": "data_KBr\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KBr\n_chemical_formula_sum 'K1 Br1'\n_cell_volume 66.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBr\n_chemical_formula_sum 'K1 Br1'\n_cell_volume 66.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nBr 1 3.5", + "mbid": "mb-log-kvrh-10185", + "atom_sequences": "K Br", + "atom_sequences_plusplus": "K Br 4.04 4.04 4.04 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nBr\n0.50 0.50 0.50", + "slices": "K Br 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P1\nF (1a) F[Mn].[Li].[Li].[Li]\nF (1a) F[Mn].[Li].[Li].[Li]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nF (1a) [Li][Li].[Li]F.[Li]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nO (1a) [Mn]O[Mn].[Li][Li].[Li][Li]\nMn (1a) [O][Mn](F)(F)(F)(F)[O]", + "composition": "F5Li4MnO", + "cif_symmetrized": "data_Li4MnOF5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.92\n_cell_length_b 3.81\n_cell_length_c 6.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li4MnOF5\n_chemical_formula_sum 'Li8 Mn2 O2 F10'\n_cell_volume 223.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.15 0.5 0.87 1.0\n Li Li1 4 0.15 0.5 0.3 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.5 0.5 1.0\n F F4 4 0.15 0.0 0.37 1.0\n F F5 4 0.19 0.0 0.83 1.0\n F F6 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li4MnOF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.31\n_cell_length_c 6.76\n_cell_angle_alpha 74.43\n_cell_angle_beta 106.35\n_cell_angle_gamma 69.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnOF5\n_chemical_formula_sum 'Li4 Mn1 O1 F5'\n_cell_volume 111.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.99 0.7 1.0\n Li Li1 1 0.77 0.58 0.13 1.0\n Li Li2 1 0.64 0.0 0.29 1.0\n Li Li3 1 0.23 0.42 0.87 1.0\n Mn Mn4 1 0.5 0.5 0.5 1.0\n O O5 1 1.0 0.5 0.5 1.0\n F F6 1 0.5 0.0 1.0 1.0\n F F7 1 0.36 0.45 0.17 1.0\n F F8 1 0.78 0.07 0.63 1.0\n F F9 1 0.64 0.55 0.82 1.0\n F F10 1 0.22 0.93 0.37 1.0\n", + "zmatrix": "Li\nLi 1 5.3\nLi 2 3.2 1 95\nLi 1 3.2 3 55 2 -179\nMn 2 3.0 4 0 1 -161\nO 5 1.9 2 50 3 116\nF 4 1.9 5 95 1 -150\nF 2 2.0 3 36 5 -56\nF 5 1.9 3 45 6 -91\nF 4 2.0 1 37 5 56\nF 5 1.9 1 45 6 -90", + "mbid": "mb-log-kvrh-10186", + "atom_sequences": "Li Li Li Li Mn O F F F F F", + "atom_sequences_plusplus": "Li Li Li Li Mn O F F F F F 3.81 5.31 6.76 74 106 69", + "crystal_text_llm": "3.8 5.3 6.8\n74 106 69\nLi\n0.35 0.99 0.70\nLi\n0.77 0.58 0.13\nLi\n0.64 0.00 0.29\nLi\n0.23 0.42 0.87\nMn\n0.50 0.50 0.50\nO\n1.00 0.50 0.50\nF\n0.50 0.00 1.00\nF\n0.36 0.45 0.17\nF\n0.78 0.07 0.63\nF\n0.64 0.55 0.82\nF\n0.22 0.93 0.37", + "slices": "Li Li Li Li Mn O F F F F F 0 10 o o o 0 9 o o o 0 5 - + o 0 8 - + o 0 8 o + o 0 6 o + o 1 9 o o - 1 7 o o o 1 7 + o o 1 5 o o o 1 6 o + - 2 6 o o - 2 10 o - o 2 10 + - o 2 5 o - o 2 8 o o o 2 7 o o o 3 6 o o o 3 5 - o o 3 9 - o o 3 9 o o o 3 7 o o + 4 8 o o o 4 7 o o o 4 5 - o o 4 5 o o o 4 10 o o o 4 9 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)([O])[O].[F]\nF (4e) [O][Fe]F.F[Fe].[F].[Fe]", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.12\n_cell_length_b 4.7\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.41\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.22 0.02 0.17 1.0\n O O1 4 0.08 0.22 0.89 1.0\n F F2 4 0.43 0.73 0.37 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.7\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.41\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.22 0.48 0.67 1.0\n Fe Fe1 1 0.22 0.02 0.17 1.0\n Fe Fe2 1 0.78 0.98 0.83 1.0\n Fe Fe3 1 0.78 0.52 0.33 1.0\n O O4 1 0.08 0.22 0.89 1.0\n O O5 1 0.08 0.28 0.39 1.0\n O O6 1 0.92 0.72 0.61 1.0\n O O7 1 0.92 0.78 0.11 1.0\n F F8 1 0.43 0.77 0.87 1.0\n F F9 1 0.43 0.73 0.37 1.0\n F F10 1 0.57 0.27 0.63 1.0\n F F11 1 0.57 0.23 0.13 1.0\n", + "zmatrix": "Fe\nFe 1 3.6\nFe 1 3.8 2 124\nFe 1 3.5 3 59 2 0\nO 1 1.9 2 101 3 -138\nO 2 1.9 1 23 5 81\nO 3 1.9 4 23 1 141\nO 4 1.9 7 97 3 102\nF 1 2.1 3 24 7 159\nF 4 2.1 1 41 6 83\nF 1 2.1 4 41 10 180\nF 4 2.1 2 24 10 -130", + "mbid": "mb-log-kvrh-10194", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 5.12 4.7 5.77 90 91 90", + "crystal_text_llm": "5.1 4.7 5.8\n90 91 90\nFe\n0.22 0.48 0.67\nFe\n0.22 0.02 0.17\nFe\n0.78 0.98 0.83\nFe\n0.78 0.52 0.33\nO\n0.08 0.22 0.89\nO\n0.08 0.28 0.39\nO\n0.92 0.72 0.61\nO\n0.92 0.78 0.11\nF\n0.43 0.77 0.87\nF\n0.43 0.73 0.37\nF\n0.57 0.27 0.63\nF\n0.57 0.23 0.13", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 5 o o o 0 4 o o o 0 6 - o o 0 10 o o o 0 9 o o o 0 8 o o o 1 7 - - o 1 4 o o - 1 5 o o o 1 8 o - - 1 9 o - o 1 11 o o o 2 8 o o o 2 10 o + o 2 11 o + + 2 6 o o o 2 7 o o + 2 4 + + o 3 11 o o o 3 10 o o o 3 9 o o o 3 5 + o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "Cmcm\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[Ti]\nO (4g) [P]O[Ti].[Ti]", + "composition": "O8P2Ti2", + "cif_symmetrized": "data_TiPO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.28\n_cell_length_b 8.05\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TiPO4\n_chemical_formula_sum 'Ti4 P4 O16'\n_cell_volume 280.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.24 0.06 1.0\n O O3 8 0.24 0.46 0.25 1.0\n", + "cif_p1": "data_TiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPO4\n_chemical_formula_sum 'Ti2 P2 O8'\n_cell_volume 140.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti10 1 0.0 0.0 0.5 1.0\n Ti Ti11 1 0.0 0.0 0.0 1.0\n P P8 1 0.65 0.35 0.25 1.0\n P P9 1 0.35 0.65 0.75 1.0\n O O0 1 0.24 0.76 0.56 1.0\n O O1 1 0.76 0.24 0.06 1.0\n O O2 1 0.76 0.24 0.44 1.0\n O O3 1 0.24 0.76 0.94 1.0\n O O4 1 0.7 0.79 0.75 1.0\n O O5 1 0.3 0.21 0.25 1.0\n O O6 1 0.79 0.7 0.25 1.0\n O O7 1 0.21 0.3 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.3\nP 1 3.4 2 61\nP 1 3.4 3 76 2 -136\nO 4 1.5 1 79 3 75\nO 3 1.5 2 79 1 149\nO 3 1.5 6 111 1 92\nO 4 1.5 5 111 1 -126\nO 4 1.6 5 109 8 -120\nO 3 1.6 1 31 2 19\nO 3 1.6 6 109 7 120\nO 4 1.6 1 31 5 167", + "mbid": "mb-log-kvrh-10204", + "atom_sequences": "Ti Ti P P O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti P P O O O O O O O O 4.81 4.81 6.59 90 90 113", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 113\nTi\n0.00 0.00 0.50\nTi\n0.00 0.00 0.00\nP\n0.65 0.35 0.25\nP\n0.35 0.65 0.75\nO\n0.24 0.76 0.56\nO\n0.76 0.24 0.06\nO\n0.76 0.24 0.44\nO\n0.24 0.76 0.94\nO\n0.70 0.79 0.75\nO\n0.30 0.21 0.25\nO\n0.79 0.70 0.25\nO\n0.21 0.30 0.75", + "slices": "Ti Ti P P O O O O O O O O 0 10 - - o 0 8 - - o 0 6 - o o 0 4 o - o 0 9 o o o 0 11 o o o 1 8 - - - 1 10 - - o 1 5 - o o 1 7 o - - 1 11 o o - 1 9 o o o 2 9 o o o 2 10 o o o 2 5 o o o 2 6 o o o 3 4 o o o 3 7 o o o 3 11 o o o 3 8 o o o " + }, + { + "local_env": "P-6m2\nCu (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg].[Cu]\nMg (1f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg]\nMg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg]\nMg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Cu].[Cu]", + "composition": "CuMg7", + "cif_symmetrized": "data_Mg7Cu\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg7Cu\n_chemical_formula_sum 'Mg7 Cu1'\n_cell_volume 166.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.16 0.32 0.5 1.0\n Mg Mg1 3 0.5 0.0 0.0 1.0\n Mg Mg2 1 0.67 0.33 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg7Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg7Cu\n_chemical_formula_sum 'Mg7 Cu1'\n_cell_volume 166.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cu Cu7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nMg 2 3.1 1 30\nMg 2 3.1 3 89 1 -54\nMg 4 3.0 1 30 3 90\nMg 2 3.1 4 62 3 125\nMg 3 3.1 2 60 6 -1\nCu 4 3.0 5 60 1 0", + "mbid": "mb-log-kvrh-10211", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Cu 6.2 6.2 5.01 90 90 120", + "crystal_text_llm": "6.2 6.2 5.0\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCu\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Mg Cu 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "Pm-3m\nAu (1a) [Au]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Au]35[Mn]45%17%187[Au]69[Mn]67%125[Au]%11%13[Mn]59%11%156[Au]8%1014[Mn]%163%179([Au]%1425)[Au]%187%11\nMn (1b) [Mn@@]123[Au@]45[Mn@]67[Au@@]83[Mn]39%10%11%125[Au@@]51[Mn@]14[Au@@]7%10[Mn@@]47[Au@@]69[Mn@]68[Au@@]23[Mn@@]5([Au@]%1114)[Au@]%1276", + "composition": "AuMn", + "cif_symmetrized": "data_MnAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnAu\n_chemical_formula_sum 'Mn1 Au1'\n_cell_volume 33.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAu\n_chemical_formula_sum 'Mn1 Au1'\n_cell_volume 33.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mn\nAu 1 2.8", + "mbid": "mb-log-kvrh-10215", + "atom_sequences": "Mn Au", + "atom_sequences_plusplus": "Mn Au 3.23 3.23 3.23 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nMn\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Mn Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R3c\nRe (2a) [N][Re]([N])([N])([N])([N])[N]\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nN (6b) [Ti][N]1([Re])[Ti][Re]1", + "composition": "N6Re2Ti2", + "cif_symmetrized": "data_TiReN3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 14.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural TiReN3\n_chemical_formula_sum 'Ti6 Re6 N18'\n_cell_volume 320.36\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.01 1.0\n Re Re1 6 0.0 0.0 0.2 1.0\n N N2 18 0.02 0.68 0.77 1.0\n", + "cif_p1": "data_TiReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 5.58\n_cell_angle_alpha 62.76\n_cell_angle_beta 62.76\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReN3\n_chemical_formula_sum 'Ti2 Re2 N6'\n_cell_volume 106.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.99 0.99 0.02 1.0\n Ti Ti1 1 0.49 0.49 0.52 1.0\n Re Re2 1 0.3 0.3 0.1 1.0\n Re Re3 1 0.8 0.8 0.6 1.0\n N N4 1 0.41 0.07 0.81 1.0\n N N5 1 0.71 0.41 0.81 1.0\n N N6 1 0.91 0.21 0.31 1.0\n N N7 1 0.57 0.91 0.31 1.0\n N N8 1 0.07 0.71 0.81 1.0\n N N9 1 0.21 0.57 0.31 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nRe 2 3.5 1 108\nRe 1 2.8 2 51 3 180\nN 2 2.1 3 80 4 -155\nN 4 1.9 2 46 5 3\nN 2 2.1 5 87 6 91\nN 2 2.1 1 26 4 76\nN 2 2.1 5 82 6 -83\nN 3 1.9 2 29 9 34", + "mbid": "mb-log-kvrh-10231", + "atom_sequences": "Ti Ti Re Re N N N N N N", + "atom_sequences_plusplus": "Ti Ti Re Re N N N N N N 5.1 5.1 5.58 62 62 60", + "crystal_text_llm": "5.1 5.1 5.6\n62 62 59\nTi\n0.99 0.99 0.02\nTi\n0.49 0.49 0.52\nRe\n0.30 0.30 0.10\nRe\n0.80 0.80 0.60\nN\n0.41 0.07 0.81\nN\n0.71 0.41 0.81\nN\n0.91 0.21 0.31\nN\n0.57 0.91 0.31\nN\n0.07 0.71 0.81\nN\n0.21 0.57 0.31", + "slices": "Ti Ti Re Re N N N N N N 0 8 + o - 0 7 o o o 0 5 o + - 0 6 o + o 0 9 + o o 0 4 + + - 1 4 o o o 1 9 o o o 1 8 o o o 1 6 o o o 1 5 o o o 1 7 o o o 2 6 - o o 2 8 o o - 2 4 o o - 2 7 o - o 2 5 o o - 2 9 o o o 3 5 o o o 3 7 o o o 3 4 o + o 3 9 + o o 3 8 + o o 3 6 o + o " + }, + { + "local_env": "Cmmm\nC (1c) [C][C][C]\nTb (2i) [B]1[C][Tb]234(B1[B][C]2)[C][B]B4[B][C]3\nB (2j) [B]B([C])[B]\nC (2j) [B][C][C]", + "composition": "C3B2Tb2", + "cif_symmetrized": "data_Tb2B2C3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.39\n_cell_length_b 13.29\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Tb2B2C3\n_chemical_formula_sum 'Tb4 B4 C6'\n_cell_volume 166.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.14 0.0 1.0\n B B1 4 0.0 0.28 0.5 1.0\n C C2 4 0.0 0.4 0.5 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Tb2B2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.71\n_cell_length_c 6.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2B2C3\n_chemical_formula_sum 'Tb2 B2 C3'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.86 0.0 0.73 1.0\n Tb Tb1 1 0.14 0.0 0.27 1.0\n B B2 1 0.72 0.5 0.43 1.0\n B B3 1 0.28 0.5 0.57 1.0\n C C4 1 0.4 0.5 0.8 1.0\n C C5 1 0.5 0.5 0.0 1.0\n C C6 1 0.6 0.5 0.2 1.0\n", + "zmatrix": "Tb\nTb 1 3.4\nB 1 2.7 2 51\nB 3 1.9 2 68 1 -73\nC 4 1.5 1 67 3 -135\nC 3 2.9 2 67 4 -135\nC 6 1.3 3 0 2 48", + "mbid": "mb-log-kvrh-10233", + "atom_sequences": "Tb Tb B B C C C", + "atom_sequences_plusplus": "Tb Tb B B C C C 3.39 3.71 6.86 90 104 90", + "crystal_text_llm": "3.4 3.7 6.9\n90 104 90\nTb\n0.86 0.00 0.73\nTb\n0.14 0.00 0.27\nB\n0.72 0.50 0.43\nB\n0.28 0.50 0.57\nC\n0.40 0.50 0.80\nC\n0.50 0.50 0.00\nC\n0.60 0.50 0.20", + "slices": "Tb Tb B B C C C 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - o 0 2 o o o 0 5 o - + 0 5 o o + 0 5 + - + 0 5 + o + 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 6 o o o 2 3 o o o 2 3 + o o 3 4 o o o 4 5 o o + 5 6 o o o " + }, + { + "local_env": "Imma\nMn (2b) [O][Mn]([O])([O])([O])([O])[O]\nV (2e) [O][V]([O])([O])[O]\nO (4h) [V]O[Mn]\nO (4i) [V]O[Mn].[Mn]", + "composition": "Mn2O8V2", + "cif_symmetrized": "data_MnVO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.82\n_cell_length_b 5.97\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural MnVO4\n_chemical_formula_sum 'Mn4 V4 O16'\n_cell_volume 293.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.5 1.0\n V V1 4 0.0 0.25 0.88 1.0\n O O2 8 0.0 0.03 0.76 1.0\n O O3 8 0.22 0.25 0.5 1.0\n", + "cif_p1": "data_MnVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.94\n_cell_length_c 5.94\n_cell_angle_alpha 60.42\n_cell_angle_beta 60.63\n_cell_angle_gamma 60.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnVO4\n_chemical_formula_sum 'Mn2 V2 O8'\n_cell_volume 146.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.0 0.5 1.0\n Mn Mn1 1 0.5 0.5 0.0 1.0\n V V2 1 0.12 0.13 0.13 1.0\n V V3 1 0.88 0.87 0.87 1.0\n O O4 1 0.73 0.25 0.25 1.0\n O O5 1 0.28 0.25 0.25 1.0\n O O6 1 0.76 0.21 0.76 1.0\n O O7 1 0.76 0.76 0.21 1.0\n O O8 1 0.24 0.79 0.24 1.0\n O O9 1 0.24 0.24 0.79 1.0\n O O10 1 0.27 0.75 0.75 1.0\n O O11 1 0.72 0.75 0.75 1.0\n", + "zmatrix": "Mn\nMn 1 3.0\nV 1 3.4 2 64\nV 2 8.0 1 79 3 157\nO 1 2.0 2 41 3 159\nO 3 1.9 1 28 2 -26\nO 5 3.1 1 86 4 16\nO 5 3.1 7 65 2 51\nO 2 2.2 8 56 5 120\nO 1 2.2 7 56 5 -120\nO 10 3.1 9 57 7 56\nO 4 1.9 11 18 7 33", + "mbid": "mb-log-kvrh-10234", + "atom_sequences": "Mn Mn V V O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn V V O O O O O O O O 5.82 5.94 5.94 60 60 60", + "crystal_text_llm": "5.8 5.9 5.9\n60 60 60\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nV\n0.12 0.13 0.13\nV\n0.88 0.87 0.87\nO\n0.73 0.25 0.25\nO\n0.28 0.25 0.25\nO\n0.76 0.21 0.76\nO\n0.76 0.76 0.21\nO\n0.24 0.79 0.24\nO\n0.24 0.24 0.79\nO\n0.27 0.75 0.75\nO\n0.72 0.75 0.75", + "slices": "Mn Mn V V O O O O O O O O 0 10 o - o 0 5 o o o 0 9 o o o 0 7 o - o 0 11 o - o 0 4 o o o 1 5 o o o 1 10 o o - 1 8 o o o 1 6 o o - 1 4 o o o 1 11 o o - 2 4 - o o 2 8 o - o 2 9 o o - 2 5 o o o 3 11 o o o 3 7 o o + 3 6 o + o 3 10 + o o " + }, + { + "local_env": "I4/mmm\nNd (1a) [Nd]1[Si@]23[Si]4[Pt@]56[Pt@]78[Si@]91[Si]1[Pt@@]%10%11[Pt@@]2([Pt@]23[Si]([Pt@@]1%112)[Si]1[Pt@@]79[Pt@]451)[Si]%10[Si]68\nPt (2d) [Nd]1[Si]234[Nd][Si]561[Pt]1784[Pt]3[Si]38([Pt]5)[Nd][Si]7([Pt]2)([Pt]61)[Nd]3\nSi (2e) [Nd][Si]1234[Si@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11", + "composition": "NdPt2Si2", + "cif_symmetrized": "data_Nd(SiPt)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 9.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Nd(SiPt)2\n_chemical_formula_sum 'Nd2 Si4 Pt4'\n_cell_volume 180.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pt Pt2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Nd(SiPt)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 5.82\n_cell_angle_alpha 111.42\n_cell_angle_beta 111.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(SiPt)2\n_chemical_formula_sum 'Nd1 Si2 Pt2'\n_cell_volume 90.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Pt Pt3 1 0.25 0.75 0.5 1.0\n Pt Pt4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Nd\nSi 1 3.2\nSi 1 3.8 2 68\nPt 2 2.5 3 37 1 90\nPt 3 2.5 2 37 4 180", + "mbid": "mb-log-kvrh-10236", + "atom_sequences": "Nd Si Si Pt Pt", + "atom_sequences_plusplus": "Nd Si Si Pt Pt 4.25 4.25 5.82 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 90\nNd\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nPt\n0.25 0.75 0.50\nPt\n0.75 0.25 0.50", + "slices": "Nd Si Si Pt Pt 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nHo (1a) [C][C][Ho]([C][C])([C])[C].[C]#[C].[C]#[C]\nC (2e) [C]#[C]", + "composition": "C2Ho", + "cif_symmetrized": "data_HoC2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 6.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HoC2\n_chemical_formula_sum 'Ho2 C4'\n_cell_volume 82.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n C C1 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_HoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 4.02\n_cell_angle_alpha 116.95\n_cell_angle_beta 116.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoC2\n_chemical_formula_sum 'Ho1 C2'\n_cell_volume 41.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n C C0 1 0.61 0.61 0.21 1.0\n C C1 1 0.39 0.39 0.79 1.0\n", + "zmatrix": "Ho\nC 1 2.7\nC 1 2.4 2 76", + "mbid": "mb-log-kvrh-10238", + "atom_sequences": "Ho C C", + "atom_sequences_plusplus": "Ho C C 3.65 3.65 4.02 116 116 90", + "crystal_text_llm": "3.6 3.6 4.0\n116 116 90\nHo\n0.00 0.00 0.00\nC\n0.61 0.61 0.21\nC\n0.39 0.39 0.79", + "slices": "Ho C C 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "P4/nmm\nCr (2a) [Cr]1[Cr@@]23[Cr][Cr]456[As]2[Cr]2784[Cr]41([As]32)[Cr][Cr@]([As]74)([As]58)[Cr]6\nCr (2c) [As][Cr]1234[As]5[Cr@]67[As]1[Cr@@]17[As]2[Cr]241[As]3[Cr@@]562\nAs (2c) [Cr][As]1[Cr]234[Cr]51([Cr]2)[Cr][Cr@@]15[Cr@@]4([Cr]3)[Cr]1", + "composition": "As2Cr4", + "cif_symmetrized": "data_Cr2As\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Cr2As\n_chemical_formula_sum 'Cr4 As2'\n_cell_volume 80.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Cr Cr1 2 0.0 0.5 0.67 1.0\n As As2 2 0.0 0.5 0.28 1.0\n", + "cif_p1": "data_Cr2As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2As\n_chemical_formula_sum 'Cr4 As2'\n_cell_volume 80.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.75 0.75 0.67 1.0\n Cr Cr1 1 0.25 0.25 0.33 1.0\n Cr Cr2 1 0.25 0.75 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.28 1.0\n As As5 1 0.25 0.25 0.72 1.0\n", + "zmatrix": "Cr\nCr 1 3.3\nCr 2 2.8 1 98\nCr 3 2.5 2 63 1 94\nAs 1 2.4 3 23 4 47\nAs 2 2.4 1 50 5 180", + "mbid": "mb-log-kvrh-10242", + "atom_sequences": "Cr Cr Cr Cr As As", + "atom_sequences_plusplus": "Cr Cr Cr Cr As As 3.56 3.56 6.33 90 90 90", + "crystal_text_llm": "3.6 3.6 6.3\n90 90 90\nCr\n0.75 0.75 0.67\nCr\n0.25 0.25 0.33\nCr\n0.25 0.75 0.00\nCr\n0.75 0.25 0.00\nAs\n0.75 0.75 0.28\nAs\n0.25 0.25 0.72", + "slices": "Cr Cr Cr Cr As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o o 2 4 o o o 2 5 o o - 2 5 o + - 3 5 o o - 3 5 + o - 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P1\nLi (1a) [Li]F.[O].[O].[O].[O].[O]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn][Mn]O[Mn]\nF (1a) [Mn][Mn][Mn].[Li]F\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])[O].[F]", + "composition": "FLiMn3O5", + "cif_symmetrized": "data_LiMn3O5F\n_symmetry_space_group_name_H-M P1\n_cell_length_a 4.95\n_cell_length_b 5.09\n_cell_length_c 5.38\n_cell_angle_alpha 116.99\n_cell_angle_beta 90.11\n_cell_angle_gamma 117.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3O5F\n_chemical_formula_sum 'Li1 Mn3 O5 F1'\n_cell_volume 103.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1 0.25 0.4 1.0\n Mn Mn1 1 0.34 0.67 0.02 1.0\n Mn Mn2 1 0.67 0.32 0.96 1.0\n Mn Mn3 1 0.87 0.73 0.57 1.0\n O O4 1 0.05 0.51 0.24 1.0\n O O5 1 0.28 0.22 0.77 1.0\n O O6 1 0.59 0.85 0.78 1.0\n O O7 1 0.71 0.77 0.25 1.0\n O O8 1 0.97 0.53 0.76 1.0\n F F9 1 0.43 0.15 0.25 1.0\n", + "cif_p1": "data_LiMn3O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.48\n_cell_length_c 4.95\n_cell_angle_alpha 115.24\n_cell_angle_beta 62.81\n_cell_angle_gamma 118.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3O5F\n_chemical_formula_sum 'Li1 Mn3 O5 F1'\n_cell_volume 103.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.85 0.6 0.9 1.0\n Mn Mn1 1 0.17 0.43 0.13 1.0\n Mn Mn2 1 0.65 0.98 0.66 1.0\n Mn Mn3 1 0.36 0.04 0.33 1.0\n O O4 1 0.06 0.22 0.41 1.0\n O O5 1 0.52 0.75 0.29 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.77 0.24 0.03 1.0\n O O8 1 0.45 0.23 0.72 1.0\n F F9 1 0.9 0.75 0.57 1.0\n", + "zmatrix": "Li\nMn 1 5.8\nMn 1 3.5 2 38\nMn 2 3.4 1 40 3 178\nO 4 2.0 2 31 3 91\nO 3 1.9 2 18 5 140\nO 3 2.0 6 96 5 -21\nO 4 2.0 6 60 5 151\nO 4 1.9 1 23 5 -85\nF 1 2.0 3 30 9 89", + "mbid": "mb-log-kvrh-10264", + "atom_sequences": "Li Mn Mn Mn O O O O O F", + "atom_sequences_plusplus": "Li Mn Mn Mn O O O O O F 5.09 5.48 4.95 115 62 118", + "crystal_text_llm": "5.1 5.5 5.0\n115 62 118\nLi\n0.85 0.60 0.90\nMn\n0.17 0.43 0.13\nMn\n0.65 0.98 0.66\nMn\n0.36 0.04 0.33\nO\n0.06 0.22 0.41\nO\n0.52 0.75 0.29\nO\n0.27 0.76 0.95\nO\n0.77 0.24 0.03\nO\n0.45 0.23 0.72\nF\n0.90 0.75 0.57", + "slices": "Li Mn Mn Mn O O O O O F 0 8 o o o 0 9 o o o 0 5 o o + 0 7 o o + 0 6 + o o 1 7 - o o 1 4 o o o 1 6 o o - 1 8 o o - 1 5 o o o 2 5 o o o 2 6 o o o 2 8 o + o 2 9 o o o 2 4 + + o 2 7 o + + 3 9 - - o 3 4 o o o 3 6 o - - 3 5 o - o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "Pm-3m\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (3c) [Mn]O[Mn]", + "composition": "LaMnO3", + "cif_symmetrized": "data_LaMnO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nMn 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 4 90 1 45", + "mbid": "mb-log-kvrh-10272", + "atom_sequences": "La Mn O O O", + "atom_sequences_plusplus": "La Mn O O O 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", + "slices": "La Mn O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pm-3m\nAs (1a) [Ba]1[Ba][Ba][Ba][Ba]1.[Ba][Ba][Ba][Ba][Ba][Ba][Ba].[As]\nN (1b) [Ba][N]1([Ba])[Ba][Ba]1.[Ba]=[Ba]\nBa (3c) [N][Ba][N]", + "composition": "AsBa3N", + "cif_symmetrized": "data_Ba3AsN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ba3AsN\n_chemical_formula_sum 'Ba3 As1 N1'\n_cell_volume 165.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ba3AsN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3AsN\n_chemical_formula_sum 'Ba3 As1 N1'\n_cell_volume 165.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.5 0.5 1.0\n Ba Ba1 1 0.5 0.0 0.5 1.0\n Ba Ba2 1 0.5 0.5 0.0 1.0\n As As3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 3.9\nBa 1 3.9 2 60\nAs 1 3.9 2 60 3 71\nN 1 2.7 2 45 3 -55", + "mbid": "mb-log-kvrh-10274", + "atom_sequences": "Ba Ba Ba As N", + "atom_sequences_plusplus": "Ba Ba Ba As N 5.49 5.49 5.49 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.50 0.00 0.50\nBa\n0.50 0.50 0.00\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Ba Ba Ba As N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "P1\nO (1a) [Al]1[Al]O1.[Al][Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al]1[Al][Al]1\nO (1a) [Al]O[Al][Al][Al]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]", + "composition": "Al10O15", + "cif_symmetrized": "data_Al2O3\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.6\n_cell_length_b 5.63\n_cell_length_c 9.38\n_cell_angle_alpha 92.28\n_cell_angle_beta 99.58\n_cell_angle_gamma 119.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al10 O15'\n_cell_volume 250.88\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.03 0.52 0.5 1.0\n Al Al1 1 0.33 0.92 0.82 1.0\n Al Al2 1 0.34 0.43 0.82 1.0\n Al Al3 1 0.39 0.17 0.56 1.0\n Al Al4 1 0.47 0.47 0.33 1.0\n Al Al5 1 0.59 0.26 0.12 1.0\n Al Al6 1 0.75 0.87 0.63 1.0\n Al Al7 1 0.85 0.44 0.83 1.0\n Al Al8 1 0.92 0.0 0.02 1.0\n Al Al9 1 0.93 0.95 0.31 1.0\n O O10 1 0.05 0.79 0.92 1.0\n O O11 1 0.05 0.3 0.92 1.0\n O O12 1 0.12 0.56 0.7 1.0\n O O13 1 0.14 0.07 0.69 1.0\n O O14 1 0.15 0.85 0.44 1.0\n O O15 1 0.17 0.32 0.43 1.0\n O O16 1 0.26 0.14 0.18 1.0\n O O17 1 0.54 0.28 0.93 1.0\n O O18 1 0.55 0.79 0.91 1.0\n O O19 1 0.6 0.53 0.69 1.0\n O O20 1 0.6 0.07 0.69 1.0\n O O21 1 0.66 0.33 0.44 1.0\n O O22 1 0.66 0.82 0.43 1.0\n O O23 1 0.72 0.6 0.2 1.0\n O O24 1 0.79 0.1 0.17 1.0\n", + "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.63\n_cell_length_c 10.1\n_cell_angle_alpha 108.19\n_cell_angle_beta 85.09\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al10 O15'\n_cell_volume 250.88\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.46 0.79 0.12 1.0\n Al Al1 1 0.91 0.09 0.02 1.0\n Al Al2 1 0.61 0.34 0.31 1.0\n Al Al3 1 0.14 0.33 0.33 1.0\n Al Al4 1 0.12 0.75 0.63 1.0\n Al Al5 1 0.51 0.92 0.82 1.0\n Al Al6 1 0.84 0.34 0.56 1.0\n Al Al7 1 0.53 0.99 0.5 1.0\n Al Al8 1 0.02 0.42 0.83 1.0\n Al Al9 1 0.51 0.41 0.82 1.0\n O O10 1 0.62 0.48 0.17 1.0\n O O11 1 0.74 0.57 0.43 1.0\n O O12 1 0.07 0.07 0.18 1.0\n O O13 1 0.51 0.09 0.2 1.0\n O O14 1 0.23 0.59 0.43 1.0\n O O15 1 0.45 0.63 0.69 1.0\n O O16 1 0.91 0.62 0.69 1.0\n O O17 1 0.71 0.13 0.44 1.0\n O O18 1 0.21 0.12 0.44 1.0\n O O19 1 0.12 0.67 0.92 1.0\n O O20 1 0.42 0.14 0.7 1.0\n O O21 1 0.91 0.16 0.69 1.0\n O O22 1 0.62 0.66 0.93 1.0\n O O23 1 0.64 0.15 0.91 1.0\n O O24 1 0.13 0.17 0.92 1.0\n", + "zmatrix": "Al\nAl 1 3.1\nAl 2 2.8 1 72\nAl 3 2.7 2 108 1 89\nAl 4 3.2 3 67 1 -106\nAl 5 3.4 3 97 4 170\nAl 3 2.9 6 33 5 -125\nAl 3 3.3 6 44 7 -129\nAl 5 3.3 4 97 6 -107\nAl 9 2.7 7 31 6 -58\nO 1 1.8 3 17 2 -5\nO 8 1.8 3 31 7 34\nO 4 1.9 3 128 11 66\nO 4 1.9 3 44 13 12\nO 5 1.8 4 29 3 34\nO 5 1.8 7 29 6 -29\nO 7 2.0 6 41 16 -178\nO 7 1.8 3 41 12 -179\nO 4 1.8 15 97 14 96\nO 9 1.8 10 43 16 -84\nO 10 1.9 9 46 20 -171\nO 7 1.9 10 43 17 87\nO 10 1.9 6 41 22 87\nO 10 1.8 21 87 22 -88\nO 9 1.8 21 86 20 -100", + "mbid": "mb-log-kvrh-10279", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O 5.64 5.63 10.1 108 85 59", + "crystal_text_llm": "5.6 5.6 10.1\n108 85 59\nAl\n0.46 0.79 0.12\nAl\n0.91 0.09 0.02\nAl\n0.61 0.34 0.31\nAl\n0.14 0.33 0.33\nAl\n0.12 0.75 0.63\nAl\n0.51 0.92 0.82\nAl\n0.84 0.34 0.56\nAl\n0.53 0.99 0.50\nAl\n0.02 0.42 0.83\nAl\n0.51 0.41 0.82\nO\n0.62 0.48 0.17\nO\n0.74 0.57 0.43\nO\n0.07 0.07 0.18\nO\n0.51 0.09 0.20\nO\n0.23 0.59 0.43\nO\n0.45 0.63 0.69\nO\n0.91 0.62 0.69\nO\n0.71 0.13 0.44\nO\n0.21 0.12 0.44\nO\n0.12 0.67 0.92\nO\n0.42 0.14 0.70\nO\n0.91 0.16 0.69\nO\n0.62 0.66 0.93\nO\n0.64 0.15 0.91\nO\n0.13 0.17 0.92", + "slices": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O 0 10 o o o 0 12 o + o 0 22 o o - 0 13 o + o 1 19 + - - 1 23 o o - 1 10 o o o 1 12 + o o 1 24 + o - 2 13 o o o 2 17 o o o 2 14 o o o 2 12 + o o 2 10 o o o 2 11 o o o 3 12 o o o 3 18 o o o 3 11 - o o 3 13 o o o 3 14 o o o 4 16 - o o 4 14 o o o 4 15 o o o 4 21 - + o 5 15 o o o 5 22 o o o 5 24 o + o 5 16 o o o 5 20 o + o 5 23 o + o 6 17 o o o 6 21 o o o 6 15 o o o 6 18 + o o 6 11 o o o 6 16 o o o 7 11 o o o 7 18 o + o 7 20 o + o 7 17 o + o 8 21 - o o 8 24 o o o 8 16 - o o 8 22 - o o 8 20 o o o 8 19 o o o 9 20 o o o 9 23 o o o 9 19 o o o 9 21 o o o 9 15 o o o 9 22 o o o " + }, + { + "local_env": "I4_1/amd\nSm (2a) [Ge]1[Ge][Ge]2[Sm]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Sm][Ge@@]12[Ge@]34[Sm]5[Ge@]62[Sm@]5([Ge@]21[Sm]3[Sm]42)[Sm]6", + "composition": "Ge4Sm2", + "cif_symmetrized": "data_SmGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 16.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural SmGe2\n_chemical_formula_sum 'Sm4 Ge8'\n_cell_volume 274.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.0 1.0\n Ge Ge1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_SmGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.69\n_cell_angle_alpha 103.6\n_cell_angle_beta 103.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGe2\n_chemical_formula_sum 'Sm2 Ge4'\n_cell_volume 137.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.88 0.62 0.25 1.0\n Sm Sm5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Sm\nSm 1 6.1\nGe 2 3.2 1 68\nGe 1 3.2 2 23 3 152\nGe 4 2.5 3 27 2 121\nGe 4 2.6 1 66 5 144", + "mbid": "mb-log-kvrh-10283", + "atom_sequences": "Sm Sm Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sm Sm Ge Ge Ge Ge 4.09 4.09 8.69 103 103 90", + "crystal_text_llm": "4.1 4.1 8.7\n103 103 90\nSm\n0.88 0.62 0.25\nSm\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Sm Sm Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P-4m2\nRh (1a) [Rh]1P2[Rh]P1[Rh]1342[Rh]2P3[Rh]1P42\nRh (2g) [Rh]1P2[Rh]P345[Rh]672(P1[Rh]3)P([Rh]7P6[Rh]4)[Rh]5\nP (2g) [Rh]1[Rh]2[Rh]3[Rh]41[Rh]1P523[Rh]4[Rh]15", + "composition": "P2Rh3", + "cif_symmetrized": "data_P2Rh3\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural P2Rh3\n_chemical_formula_sum 'P2 Rh3'\n_cell_volume 71.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 2 0.0 0.5 0.74 1.0\n Rh Rh1 2 0.0 0.5 0.37 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Rh3\n_chemical_formula_sum 'P2 Rh3'\n_cell_volume 71.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.26 1.0\n P P1 1 0.0 0.5 0.74 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.63 1.0\n Rh Rh4 1 0.0 0.5 0.37 1.0\n", + "zmatrix": "P\nP 1 3.9\nRh 1 2.3 2 103\nRh 1 2.4 2 38 3 -148\nRh 2 2.4 1 38 3 -32", + "mbid": "mb-log-kvrh-10284", + "atom_sequences": "P P Rh Rh Rh", + "atom_sequences_plusplus": "P P Rh Rh Rh 3.37 3.37 6.29 90 90 90", + "crystal_text_llm": "3.4 3.4 6.3\n90 90 90\nP\n0.50 0.00 0.26\nP\n0.00 0.50 0.74\nRh\n0.00 0.00 0.00\nRh\n0.50 0.00 0.63\nRh\n0.00 0.50 0.37", + "slices": "P P Rh Rh Rh 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 3 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 o o + 1 2 o + + 1 4 o o o 2 3 o o - 2 3 - o - 2 4 o o o 2 4 o - o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4_1/a\nZr (2a) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nO (8f) [O][Bi]1O[Zr]2O[Bi]3O[Zr@](O1)(O2)O3", + "composition": "Bi2O8Zr2", + "cif_symmetrized": "data_ZrBiO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 10.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr4 Bi4 O16'\n_cell_volume 307.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.0 1.0\n Bi Bi1 4 0.0 0.0 0.5 1.0\n O O2 16 0.23 0.26 0.35 1.0\n", + "cif_p1": "data_ZrBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.6\n_cell_length_c 5.33\n_cell_angle_alpha 66.2\n_cell_angle_beta 90.0\n_cell_angle_gamma 66.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr2 Bi2 O8'\n_cell_volume 153.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.12 0.25 0.88 1.0\n Zr Zr1 1 0.88 0.75 0.12 1.0\n Bi Bi2 1 0.62 0.25 0.38 1.0\n Bi Bi3 1 0.38 0.75 0.62 1.0\n O O4 1 0.46 0.04 0.74 1.0\n O O5 1 1.0 0.04 0.22 1.0\n O O6 1 0.26 0.46 0.0 1.0\n O O7 1 0.78 0.46 0.54 1.0\n O O8 1 0.22 0.54 0.46 1.0\n O O9 1 0.74 0.54 1.0 1.0\n O O10 1 0.0 0.96 0.78 1.0\n O O11 1 0.54 0.96 0.26 1.0\n", + "zmatrix": "Zr\nZr 1 6.5\nBi 1 3.8 2 30\nBi 2 3.8 1 30 3 -180\nO 1 2.1 3 33 4 -146\nO 3 2.3 5 121 2 127\nO 3 2.3 6 104 5 -116\nO 3 2.3 4 38 2 45\nO 4 2.3 3 38 1 -45\nO 4 2.3 8 69 9 133\nO 4 2.3 9 104 10 -116\nO 2 2.1 4 33 8 -175", + "mbid": "mb-log-kvrh-10285", + "atom_sequences": "Zr Zr Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Bi Bi O O O O O O O O 5.33 6.6 5.33 66 90 66", + "crystal_text_llm": "5.3 6.6 5.3\n66 90 66\nZr\n0.12 0.25 0.88\nZr\n0.88 0.75 0.12\nBi\n0.62 0.25 0.38\nBi\n0.38 0.75 0.62\nO\n0.46 0.04 0.74\nO\n1.00 0.04 0.22\nO\n0.26 0.46 0.00\nO\n0.78 0.46 0.54\nO\n0.22 0.54 0.46\nO\n0.74 0.54 1.00\nO\n0.00 0.96 0.78\nO\n0.54 0.96 0.26", + "slices": "Zr Zr Bi Bi O O O O O O O O 0 10 o - o 0 5 - o + 0 7 - o o 0 9 - o o 0 4 o o o 0 11 o - + 0 8 o o o 0 6 o o + 1 9 o o - 1 7 o o o 1 4 o + - 1 11 o o o 1 6 + o o 1 8 + o o 1 10 + o - 1 5 o + o 2 11 o - o 2 4 o o o 2 6 o o o 2 8 o o o 2 5 o o o 2 10 + - o 2 9 o o - 2 7 o o o 3 8 o o o 3 6 o o + 3 5 - + o 3 10 o o o 3 7 o o o 3 9 o o o 3 11 o o o 3 4 o + o 4 10 o - o 4 10 + - o 4 11 o - o 4 11 o - + 4 9 o - o 4 8 o o o 5 8 + - o 5 10 + - - 5 10 + - o 5 11 o - o 5 11 + - o 5 9 o o - 6 10 o o - 6 9 - o - 6 9 o o - 6 11 o - o 6 8 o o - 6 8 o o o 7 10 + - o 7 8 o o o 7 8 + o o 7 11 o o o 7 9 o o - 7 9 o o o " + }, + { + "local_env": "P1\nF (1a) F[Mn][Mn].[Li]F.[Mn]\nLi (1a) [Li]F.[O].[O].[O].[F]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn][Mn]\nO (1a) [Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Li]\nF (1a) [Mn][Mn][Mn].[Li]F.[F]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]", + "composition": "F2LiMn3O4", + "cif_symmetrized": "data_LiMn3(O2F)2\n_symmetry_space_group_name_H-M P1\n_cell_length_a 4.93\n_cell_length_b 5.27\n_cell_length_c 5.38\n_cell_angle_alpha 63.22\n_cell_angle_beta 89.16\n_cell_angle_gamma 63.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(O2F)2\n_chemical_formula_sum 'Li1 Mn3 O4 F2'\n_cell_volume 109.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.94 0.22 0.62 1.0\n Mn Mn1 1 0.15 0.71 0.44 1.0\n Mn Mn2 1 0.32 0.32 0.04 1.0\n Mn Mn3 1 0.65 0.7 0.96 1.0\n O O4 1 0.02 0.53 0.25 1.0\n O O5 1 0.3 0.75 0.76 1.0\n O O6 1 0.38 0.88 0.19 1.0\n O O7 1 0.95 0.51 0.76 1.0\n F F8 1 0.57 0.19 0.72 1.0\n F F9 1 0.72 0.18 0.25 1.0\n", + "cif_p1": "data_LiMn3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.58\n_cell_length_c 4.93\n_cell_angle_alpha 113.63\n_cell_angle_beta 63.94\n_cell_angle_gamma 120.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(O2F)2\n_chemical_formula_sum 'Li1 Mn3 O4 F2'\n_cell_volume 109.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.62 0.94 1.0\n Mn Mn1 1 0.15 0.44 0.15 1.0\n Mn Mn2 1 0.35 0.04 0.32 1.0\n Mn Mn3 1 0.67 0.96 0.65 1.0\n O O4 1 0.07 0.19 0.38 1.0\n O O5 1 0.51 0.76 0.3 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.78 0.25 0.02 1.0\n F F8 1 0.43 0.25 0.72 1.0\n F F9 1 0.92 0.72 0.57 1.0\n", + "zmatrix": "Li\nMn 1 5.9\nMn 2 3.4 1 43\nMn 1 3.4 2 36 3 170\nO 2 1.9 3 28 4 -100\nO 4 1.9 2 18 5 140\nO 4 2.0 6 94 5 -32\nO 3 2.1 5 108 6 -28\nF 3 2.0 1 22 5 -69\nF 1 1.9 4 35 9 84", + "mbid": "mb-log-kvrh-10287", + "atom_sequences": "Li Mn Mn Mn O O O O F F", + "atom_sequences_plusplus": "Li Mn Mn Mn O O O O F F 5.27 5.58 4.93 113 63 120", + "crystal_text_llm": "5.3 5.6 4.9\n113 63 120\nLi\n0.84 0.62 0.94\nMn\n0.15 0.44 0.15\nMn\n0.35 0.04 0.32\nMn\n0.67 0.96 0.65\nO\n0.07 0.19 0.38\nO\n0.51 0.76 0.30\nO\n0.27 0.76 0.95\nO\n0.78 0.25 0.02\nF\n0.43 0.25 0.72\nF\n0.92 0.72 0.57", + "slices": "Li Mn Mn Mn O O O O F F 0 5 o o + 0 7 o o + 0 9 o o o 0 6 + o o 0 8 o o o 1 7 - o o 1 6 o o - 1 9 - o o 1 8 o o - 1 4 o o o 1 5 o o o 2 9 - - o 2 4 o o o 2 8 o o o 2 6 o - - 2 5 o - o 2 7 o o o 3 5 o o o 3 6 o o o 3 8 o + o 3 7 o + + 3 9 o o o 3 4 + + o " + }, + { + "local_env": "P6_3/mmc\nFe (2c) [Fe]1234[Fe]567[Fe]891[Fe]1%1045[Fe]45%11[Fe@@]%122[Fe@@]34[Fe@@]27[Fe@@]36[Fe@@]48[Fe@@]9%12[Fe]154[Fe]%10%1123", + "composition": "Fe2", + "cif_symmetrized": "data_Fe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe2\n_cell_volume 20.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe2\n_cell_volume 20.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.67 0.33 0.75 1.0\n Fe Fe1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Fe\nFe 1 2.4", + "mbid": "mb-log-kvrh-10305", + "atom_sequences": "Fe Fe", + "atom_sequences_plusplus": "Fe Fe 2.47 2.47 3.9 90 90 119", + "crystal_text_llm": "2.5 2.5 3.9\n90 90 119\nFe\n0.67 0.33 0.75\nFe\n0.33 0.67 0.25", + "slices": "Fe Fe 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P-6m2\nMg (1a) [Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Mg]\nCa (1f) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2g) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2i) [Ca]1[Ca][Mg]1.[Ca]1[Ca][Ca]1.[Ca][Mg][Ca][Mg][Ca].[Ca][Ca]", + "composition": "Ca5Mg", + "cif_symmetrized": "data_Ca5Mg\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 18.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Ca5Mg\n_chemical_formula_sum 'Ca5 Mg1'\n_cell_volume 236.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.32 1.0\n Ca Ca1 2 0.67 0.33 0.85 1.0\n Ca Ca2 1 0.67 0.33 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ca5Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 18.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Mg\n_chemical_formula_sum 'Ca5 Mg1'\n_cell_volume 236.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.33 0.85 1.0\n Ca Ca1 1 0.0 0.0 0.68 1.0\n Ca Ca2 1 0.67 0.33 0.5 1.0\n Ca Ca3 1 0.0 0.0 0.32 1.0\n Ca Ca4 1 0.67 0.33 0.15 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.0 1 113\nCa 3 4.0 2 112 1 180\nCa 4 4.0 3 113 2 -180\nMg 5 3.5 4 108 3 180", + "mbid": "mb-log-kvrh-10308", + "atom_sequences": "Ca Ca Ca Ca Ca Mg", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Mg 3.82 3.82 18.74 90 90 120", + "crystal_text_llm": "3.8 3.8 18.7\n90 90 119\nCa\n0.67 0.33 0.85\nCa\n0.00 0.00 0.68\nCa\n0.67 0.33 0.50\nCa\n0.00 0.00 0.32\nCa\n0.67 0.33 0.15\nMg\n0.00 0.00 0.00", + "slices": "Ca Ca Ca Ca Ca Mg 0 1 o o o 0 1 + o o 0 1 + + o 0 5 o o + 0 5 + o + 0 5 + + + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 - - o 1 2 o o o 2 3 o o o 2 3 + o o 2 3 + + o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 3 4 - o o 3 4 - - o 3 4 o o o 4 5 o o o 4 5 + o o 4 5 + + o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "P2_1\nLi (2a) [Li]S[Li].[Li][S].[S].[S].[S]\nS (2a) [Li][S]([Co])([Co])([Co])[Co]\nS (2a) [Li][S]([Co])([Co])([Li])[Li]\nCo (2a) [S][Co]([S])([S])([S])([S])[S]", + "composition": "Co2Li2S4", + "cif_symmetrized": "data_LiCoS2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 3.41\n_cell_length_b 4.5\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li2 Co2 S4'\n_cell_volume 119.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.02 0.25 0.88 1.0\n Co Co1 2 0.24 0.25 0.37 1.0\n S S2 2 0.25 0.75 0.44 1.0\n S S3 2 0.26 0.75 0.83 1.0\n", + "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8\n_cell_length_b 3.41\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li2 Co2 S4'\n_cell_volume 119.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.02 0.25 1.0\n Li Li1 1 0.88 0.98 0.75 1.0\n Co Co2 1 0.37 0.76 0.75 1.0\n Co Co3 1 0.63 0.24 0.25 1.0\n S S4 1 0.17 0.26 0.75 1.0\n S S5 1 0.44 0.75 0.25 1.0\n S S6 1 0.56 0.25 0.75 1.0\n S S7 1 0.83 0.74 0.25 1.0\n", + "zmatrix": "Li\nLi 1 7.1\nCo 1 3.9 2 26\nCo 3 3.5 2 62 1 0\nS 3 2.3 1 35 4 -132\nS 4 2.3 3 41 5 103\nS 3 2.3 4 41 6 -180\nS 4 2.3 2 36 6 91", + "mbid": "mb-log-kvrh-10333", + "atom_sequences": "Li Li Co Co S S S S", + "atom_sequences_plusplus": "Li Li Co Co S S S S 7.8 3.41 4.5 90 90 89", + "crystal_text_llm": "7.8 3.4 4.5\n89 90 89\nLi\n0.12 0.02 0.25\nLi\n0.88 0.98 0.75\nCo\n0.37 0.76 0.75\nCo\n0.63 0.24 0.25\nS\n0.17 0.26 0.75\nS\n0.44 0.75 0.25\nS\n0.56 0.25 0.75\nS\n0.83 0.74 0.25", + "slices": "Li Li Co Co S S S S 0 7 - - o 0 1 - - - 0 1 - - o 0 5 o - o 0 4 o o - 0 4 o o o 1 7 o o o 1 7 o o + 1 6 o + o 1 4 + + o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o o + 2 6 o o o 2 6 o + o 3 5 o - o 3 5 o o o 3 6 o o - 3 6 o o o 3 7 o - o 3 7 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be].[Be].[Be].[Be].[Be].[Be].[Pd]\nBe (4f) [Be]1[Be][Be][Be][Be][Be][Pd][Be][Be][Be]1.[Be][Be][Pd]\nBe (4i) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be][Be]\nBe (4j) [Be][Pd][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be]", + "composition": "Be12Pd", + "cif_symmetrized": "data_Be12Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.27\n_cell_length_b 7.27\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Be12Pd\n_chemical_formula_sum 'Be24 Pd2'\n_cell_volume 221.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.0 0.23 0.5 1.0\n Be Be1 8 0.0 0.35 0.0 1.0\n Be Be2 8 0.25 0.25 0.25 1.0\n Pd Pd3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Be12Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 5.55\n_cell_length_c 5.55\n_cell_angle_alpha 81.84\n_cell_angle_beta 67.87\n_cell_angle_gamma 67.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be12Pd\n_chemical_formula_sum 'Be12 Pd1'\n_cell_volume 110.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.5 0.0 0.5 1.0\n Be Be1 1 0.0 0.5 0.0 1.0\n Be Be2 1 0.5 0.5 0.0 1.0\n Be Be3 1 0.0 0.0 0.5 1.0\n Be Be4 1 0.35 0.65 0.65 1.0\n Be Be5 1 0.0 0.35 0.65 1.0\n Be Be6 1 0.0 0.65 0.35 1.0\n Be Be7 1 0.65 0.35 0.35 1.0\n Be Be8 1 0.27 0.23 0.23 1.0\n Be Be9 1 0.5 0.77 0.23 1.0\n Be Be10 1 0.5 0.23 0.77 1.0\n Be Be11 1 0.73 0.77 0.77 1.0\n Pd Pd12 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Be\nBe 1 4.2\nBe 2 2.1 1 60\nBe 1 2.1 2 60 3 180\nBe 3 3.6 1 60 4 110\nBe 1 2.2 4 62 5 10\nBe 6 2.2 3 36 2 -65\nBe 5 2.2 1 36 3 -35\nBe 4 2.1 3 5 1 -90\nBe 3 2.1 7 63 5 -40\nBe 1 2.1 6 63 8 69\nBe 5 2.3 11 101 10 -110\nPd 9 2.7 2 70 4 52", + "mbid": "mb-log-kvrh-10334", + "atom_sequences": "Be Be Be Be Be Be Be Be Be Be Be Be Pd", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be Be Be Be Be Pd 4.18 5.55 5.55 81 67 67", + "crystal_text_llm": "4.2 5.6 5.6\n81 67 67\nBe\n0.50 0.00 0.50\nBe\n0.00 0.50 0.00\nBe\n0.50 0.50 0.00\nBe\n0.00 0.00 0.50\nBe\n0.35 0.65 0.65\nBe\n0.00 0.35 0.65\nBe\n0.00 0.65 0.35\nBe\n0.65 0.35 0.35\nBe\n0.27 0.23 0.23\nBe\n0.50 0.77 0.23\nBe\n0.50 0.23 0.77\nBe\n0.73 0.77 0.77\nPd\n0.00 0.00 0.00", + "slices": "Be Be Be Be Be Be Be Be Be Be Be Be Pd 0 9 o - o 0 4 o - o 0 8 o o o 0 3 o o o 0 3 + o o 0 5 o o o 0 6 + - o 0 11 o - o 0 7 o o o 0 10 o o o 0 12 + o o 0 12 o o + 1 5 o o - 1 7 - o o 1 11 - o - 1 2 - o o 1 2 o o o 1 9 - o o 1 10 o o - 1 8 o o o 1 4 o o - 1 6 o o o 1 12 o + o 1 12 o o o 2 10 o o - 2 8 o o o 2 4 o o - 2 6 o o o 2 5 + o - 2 7 o o o 2 11 o o - 2 9 o o o 2 12 + o o 2 12 o + o 3 6 o - o 3 11 - - o 3 7 - o o 3 10 - o o 3 9 o - o 3 4 o - o 3 8 o o o 3 5 o o o 3 12 o o + 3 12 o o o 4 5 o o o 4 5 + o o 4 10 o o o 4 6 o o o 4 6 + o o 4 11 - o o 4 11 o o o 4 12 o + + 4 7 o o o 4 9 o o o 5 10 - o o 5 10 o o o 5 12 o o + 5 7 - o o 5 7 o o o 5 11 - o o 5 8 o o o 5 6 o o o 6 7 - o o 6 7 o o o 6 9 - o o 6 9 o o o 6 11 - o o 6 8 o o o 6 12 o + o 7 8 o o o 7 8 + o o 7 10 o o o 7 12 + o o 7 9 o o o 8 9 o - o 8 10 o o - 8 12 + o o 8 12 o o o 9 11 o o - 9 12 + + o 9 12 o + o 10 11 o - o 10 12 + o + 10 12 o o + 11 12 + + + 11 12 o + + " + }, + { + "local_env": "C2/m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1d) [Li][S].[S].[S].[S].[S].[S]\nNb (2g) [S][Nb]([S])([S])([S])([S])[S]\nLi (2h) [Li][S].[S].[S].[S].[S].[S]\nS (2i) [Li]S([Nb])([Nb])([Li])([Li])[Li]\nS (4j) [Li]S1([Li])([Li])([Li])[Nb][Nb]1", + "composition": "Li4Nb2S6", + "cif_symmetrized": "data_Li2NbS3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.13\n_cell_length_b 10.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2NbS3\n_chemical_formula_sum 'Li8 Nb4 S12'\n_cell_volume 404.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.16 0.5 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Li Li2 2 0.0 0.5 0.5 1.0\n Nb Nb3 4 0.0 0.32 0.0 1.0\n S S4 8 0.25 0.33 0.75 1.0\n S S5 4 0.23 0.5 0.23 1.0\n", + "cif_p1": "data_Li2NbS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21\n_cell_length_b 6.21\n_cell_length_c 6.46\n_cell_angle_alpha 80.82\n_cell_angle_beta 99.18\n_cell_angle_gamma 59.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2NbS3\n_chemical_formula_sum 'Li4 Nb2 S6'\n_cell_volume 202.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.84 0.5 1.0\n Li Li1 1 0.16 0.16 0.5 1.0\n Li Li2 1 0.5 0.5 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Nb Nb4 1 0.32 0.32 0.0 1.0\n Nb Nb5 1 0.68 0.68 0.0 1.0\n S S6 1 0.27 0.73 0.77 1.0\n S S7 1 0.42 0.92 0.25 1.0\n S S8 1 0.08 0.58 0.25 1.0\n S S9 1 0.58 0.08 0.75 1.0\n S S10 1 0.92 0.42 0.75 1.0\n S S11 1 0.73 0.27 0.23 1.0\n", + "zmatrix": "Li\nLi 1 7.3\nLi 2 3.7 1 0\nLi 2 3.7 3 118 1 -125\nNb 4 3.5 2 62 3 0\nNb 1 3.7 3 62 5 0\nS 3 2.6 2 90 1 -101\nS 6 2.5 1 45 3 54\nS 5 2.5 2 45 3 -54\nS 2 2.6 3 46 7 -83\nS 1 2.6 3 46 7 83\nS 6 2.6 5 42 3 53", + "mbid": "mb-log-kvrh-10337", + "atom_sequences": "Li Li Li Li Nb Nb S S S S S S", + "atom_sequences_plusplus": "Li Li Li Li Nb Nb S S S S S S 6.21 6.21 6.46 80 99 59", + "crystal_text_llm": "6.2 6.2 6.5\n80 99 59\nLi\n0.84 0.84 0.50\nLi\n0.16 0.16 0.50\nLi\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nNb\n0.32 0.32 0.00\nNb\n0.68 0.68 0.00\nS\n0.27 0.73 0.77\nS\n0.42 0.92 0.25\nS\n0.08 0.58 0.25\nS\n0.58 0.08 0.75\nS\n0.92 0.42 0.75\nS\n0.73 0.27 0.23", + "slices": "Li Li Li Li Nb Nb S S S S S S 0 10 o o o 0 7 o o o 0 9 o + o 0 8 + o o 0 6 + o o 0 11 o + o 1 6 o - o 1 11 - o o 1 10 - o o 1 7 o - o 1 9 o o o 1 8 o o o 2 9 o o o 2 8 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 7 o o o 3 8 o - o 3 9 - o - 3 11 - o o 3 6 o - - 3 7 o - o 3 10 - o - 4 7 o - o 4 10 - o - 4 8 o o o 4 9 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 7 o o o 5 10 o o - 5 8 + o o 5 9 o + - " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O].[O]\nO (2e) [Pr]O[Cu]123[Pr]4[Pr]2[Pr]1[Pr]34", + "composition": "CuO4Pr2", + "cif_symmetrized": "data_Pr2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 13.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr4 Cu2 O8'\n_cell_volume 187.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.36 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.18 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.07\n_cell_angle_alpha 105.54\n_cell_angle_beta 105.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 93.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.36 0.36 0.72 1.0\n Pr Pr1 1 0.64 0.64 0.28 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.18 0.18 0.37 1.0\n O O4 1 0.82 0.82 0.63 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 4.0\nCu 2 3.2 1 82\nO 1 2.3 3 0 2 0\nO 2 2.3 1 42 4 -180\nO 3 1.9 2 54 4 -119\nO 3 1.9 2 54 6 -122", + "mbid": "mb-log-kvrh-10345", + "atom_sequences": "Pr Pr Cu O O O O", + "atom_sequences_plusplus": "Pr Pr Cu O O O O 3.79 3.79 7.07 105 105 90", + "crystal_text_llm": "3.8 3.8 7.1\n105 105 90\nPr\n0.36 0.36 0.72\nPr\n0.64 0.64 0.28\nCu\n0.00 0.00 0.00\nO\n0.18 0.18 0.37\nO\n0.82 0.82 0.63\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00", + "slices": "Pr Pr Cu O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o 2 4 - - - 3 6 o - o 3 6 o o o 3 5 - o o 3 5 o o o 4 5 o + + 4 5 + + + 4 6 + o + 4 6 + + + " + }, + { + "local_env": "Cmcm\nFe (2a) [O][Fe](F)(F)([O])([O])[O]\nO (2c) [Fe]O[Fe].[Fe]\nFe (2c) [O][Fe](F)([O])([O])([O])[O]\nF (2c) [O][Fe]([O])([O])[O].F[Fe].[Fe]\nO (4e) [Fe]O[Fe].[Fe]", + "composition": "F2Fe4O6", + "cif_symmetrized": "data_Fe2O3F\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.4\n_cell_length_b 6.89\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe8 O12 F4'\n_cell_volume 264.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.47 0.25 1.0\n O O2 8 0.19 0.5 0.0 1.0\n O O3 4 0.0 0.18 0.25 1.0\n F F4 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe4 O6 F2'\n_cell_volume 132.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Fe Fe2 1 0.53 0.47 0.25 1.0\n Fe Fe3 1 0.47 0.53 0.75 1.0\n O O4 1 0.18 0.82 0.75 1.0\n O O5 1 0.31 0.31 0.5 1.0\n O O6 1 0.31 0.31 0.0 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.82 0.18 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "Fe\nFe 1 3.0\nFe 1 3.5 2 65\nFe 3 3.0 2 65 1 170\nO 4 2.0 3 99 2 -90\nO 3 2.0 4 39 2 0\nO 3 2.0 1 26 6 -166\nO 3 2.0 7 78 6 -166\nO 3 2.0 4 39 6 180\nO 3 2.0 6 97 8 180\nF 3 2.3 6 83 8 0\nF 4 2.3 9 83 6 84", + "mbid": "mb-log-kvrh-10348", + "atom_sequences": "Fe Fe Fe Fe O O O O O O F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O O O F F 4.7 4.7 6.0 90 90 94", + "crystal_text_llm": "4.7 4.7 6.0\n90 90 94\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.53 0.47 0.25\nFe\n0.47 0.53 0.75\nO\n0.18 0.82 0.75\nO\n0.31 0.31 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.82 0.18 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", + "slices": "Fe Fe Fe Fe O O O O O O F F 0 7 - - o 0 11 - o - 0 9 - o o 0 4 o - - 0 10 o - o 0 6 o o o 1 8 - - o 1 9 - o o 1 11 - o o 1 10 o - o 1 4 o - o 1 5 o o o 2 6 o o o 2 5 o o o 2 10 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 5 o o o 3 6 o o + 3 4 o o o 3 11 o o o 3 8 o o o 3 7 o o + " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTh (1b) [O][Th]([O])([O])([O])([O])[O]\nO (3c) [Th]O[Th]", + "composition": "BaO3Th", + "cif_symmetrized": "data_BaThO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaThO3\n_chemical_formula_sum 'Ba1 Th1 O3'\n_cell_volume 97.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Th Th1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaThO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaThO3\n_chemical_formula_sum 'Ba1 Th1 O3'\n_cell_volume 97.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Th Th4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.5 0.5 1.0\n O O1 1 0.5 0.0 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nTh 1 4.0\nO 2 2.3 1 55\nO 2 2.3 1 55 3 120\nO 2 2.3 3 90 4 90", + "mbid": "mb-log-kvrh-10351", + "atom_sequences": "Ba Th O O O", + "atom_sequences_plusplus": "Ba Th O O O 4.6 4.6 4.6 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nTh\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Th O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "I2_13\nNa (4a) [O][Na].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [Na][Sn](O[Sn]([Na])[Na])[Na]", + "composition": "Na4O6Sn4", + "cif_symmetrized": "data_Na2Sn2O3\n_symmetry_space_group_name_H-M I2_13\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 199\n_chemical_formula_structural Na2Sn2O3\n_chemical_formula_sum 'Na8 Sn8 O12'\n_cell_volume 485.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z, -x, -y+1/2'\n 7 '-z+1/2, x, -y'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y+1/2, z, -x'\n 11 '-y, -z+1/2, x'\n 12 'y+1/2, -z+1/2, -x'\n 13 'x+1/2, y+1/2, z+1/2'\n 14 '-x+1/2, -y, z+1/2'\n 15 'x+1/2, -y+1/2, -z'\n 16 '-x+1/2, y, -z'\n 17 'z+1/2, x+1/2, y+1/2'\n 18 'z+1/2, -x+1/2, -y'\n 19 '-z, x+1/2, -y+1/2'\n 20 '-z, -x+1/2, y'\n 21 'y+1/2, z+1/2, x+1/2'\n 22 '-y, z+1/2, -x+1/2'\n 23 '-y+1/2, -z, x+1/2'\n 24 'y, -z, -x+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.02 0.02 0.02 1.0\n Sn Sn1 8 0.24 0.74 0.76 1.0\n O O2 12 0.0 0.25 0.3 1.0\n", + "cif_p1": "data_Na2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Sn2O3\n_chemical_formula_sum 'Na4 Sn4 O6'\n_cell_volume 242.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.0 0.45 1.0\n Na Na1 1 0.05 0.05 0.05 1.0\n Na Na2 1 0.45 0.5 0.0 1.0\n Na Na3 1 0.0 0.45 0.5 1.0\n Sn Sn4 1 0.97 0.5 0.0 1.0\n Sn Sn5 1 0.5 0.0 0.97 1.0\n Sn Sn6 1 0.53 0.53 0.53 1.0\n Sn Sn7 1 0.0 0.97 0.5 1.0\n O O8 1 0.55 0.3 0.25 1.0\n O O9 1 0.95 0.2 0.75 1.0\n O O10 1 0.75 0.95 0.2 1.0\n O O11 1 0.3 0.25 0.55 1.0\n O O12 1 0.25 0.55 0.3 1.0\n O O13 1 0.2 0.75 0.95 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 2 3.6 1 96\nNa 2 3.6 3 96 1 97\nSn 3 3.5 1 85 2 -150\nSn 1 3.5 4 85 2 -150\nSn 2 3.3 1 59 3 -49\nSn 4 3.5 7 102 3 -65\nO 7 2.1 3 50 1 15\nO 1 2.6 6 78 9 85\nO 3 2.6 5 78 9 120\nO 7 2.1 1 50 4 15\nO 7 2.1 4 50 3 15\nO 4 2.6 8 78 12 85", + "mbid": "mb-log-kvrh-10359", + "atom_sequences": "Na Na Na Na Sn Sn Sn Sn O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Sn Sn Sn Sn O O O O O O 6.81 6.81 6.81 109 109 109", + "crystal_text_llm": "6.8 6.8 6.8\n109 109 109\nNa\n0.50 0.00 0.45\nNa\n0.05 0.05 0.05\nNa\n0.45 0.50 0.00\nNa\n0.00 0.45 0.50\nSn\n0.97 0.50 0.00\nSn\n0.50 0.00 0.97\nSn\n0.53 0.53 0.53\nSn\n0.00 0.97 0.50\nO\n0.55 0.30 0.25\nO\n0.95 0.20 0.75\nO\n0.75 0.95 0.20\nO\n0.30 0.25 0.55\nO\n0.25 0.55 0.30\nO\n0.20 0.75 0.95", + "slices": "Na Na Na Na Sn Sn Sn Sn O O O O O O 0 13 o - - 0 12 o - o 0 8 o o o 0 11 o o o 0 10 o - o 0 9 o o o 1 10 - - o 1 9 - o - 1 12 o o o 1 13 o - - 1 8 o o o 1 11 o o o 2 11 o o - 2 9 - o - 2 13 o o - 2 12 o o o 2 8 o o o 2 10 o o o 3 8 - o o 3 10 - - o 3 11 o o o 3 9 - o o 3 12 o o o 3 13 o o o 4 9 o o - 4 13 + o - 4 12 + o o 5 13 o - o 5 8 o o + 5 10 o - + 6 11 o o o 6 12 o o o 6 8 o o o 7 10 - o o 7 9 - + o 7 11 o + o " + }, + { + "local_env": "C2/m\nN (2i) [Mg][Mg][Mn]1[Mn][N]1([Mg])[Mg]\nN (2i) [Mg][N]1([Mg])[Mg][Mg][Mg][Mn]1\nMg (2i) [Mn][N][Mg][N][Mn].[N].[N].[N]\nMg (2i) [N][Mg][N].[N].[N]\nMn (2i) [N][Mn](=[N])[N]", + "composition": "Mg4Mn2N4", + "cif_symmetrized": "data_Mg2MnN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.01\n_cell_length_b 4.34\n_cell_length_c 6.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mg2MnN2\n_chemical_formula_sum 'Mg8 Mn4 N8'\n_cell_volume 240.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.02 0.0 0.75 1.0\n Mg Mg1 4 0.17 0.5 0.6 1.0\n Mn Mn2 4 0.14 0.5 0.12 1.0\n N N3 4 0.01 0.5 0.78 1.0\n N N4 4 0.18 0.0 0.61 1.0\n", + "cif_p1": "data_Mg2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.46\n_cell_length_c 6.33\n_cell_angle_alpha 62.74\n_cell_angle_beta 69.95\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2MnN2\n_chemical_formula_sum 'Mg4 Mn2 N4'\n_cell_volume 120.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.25 0.4 1.0\n Mg Mg1 1 0.33 0.75 0.6 1.0\n Mg Mg2 1 0.02 0.71 0.25 1.0\n Mg Mg3 1 0.98 0.29 0.75 1.0\n Mn Mn4 1 0.36 0.15 0.12 1.0\n Mn Mn5 1 0.64 0.85 0.88 1.0\n N N6 1 0.18 0.25 0.39 1.0\n N N7 1 0.82 0.75 0.61 1.0\n N N8 1 0.49 0.25 0.78 1.0\n N N9 1 0.51 0.75 0.22 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 60\nMg 2 3.0 1 60 3 180\nMn 1 2.9 3 64 2 173\nMn 2 2.9 4 64 1 -173\nN 5 1.8 3 41 1 60\nN 6 1.8 4 41 2 -60\nN 4 2.2 1 47 2 60\nN 3 2.2 2 47 1 -60", + "mbid": "mb-log-kvrh-10362", + "atom_sequences": "Mg Mg Mg Mg Mn Mn N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mn Mn N N N N 4.34 5.46 6.33 62 69 66", + "crystal_text_llm": "4.3 5.5 6.3\n62 69 66\nMg\n0.67 0.25 0.40\nMg\n0.33 0.75 0.60\nMg\n0.02 0.71 0.25\nMg\n0.98 0.29 0.75\nMn\n0.36 0.15 0.12\nMn\n0.64 0.85 0.88\nN\n0.18 0.25 0.39\nN\n0.82 0.75 0.61\nN\n0.49 0.25 0.78\nN\n0.51 0.75 0.22", + "slices": "Mg Mg Mg Mg Mn Mn N N N N 0 6 o o o 0 6 + o o 0 8 o o o 0 7 o - o 0 9 o o o 1 8 o o o 1 7 - o o 1 7 o o o 1 6 o + o 1 9 o o o 2 9 - o o 2 9 o o o 2 7 - o o 2 6 o o o 3 8 o o o 3 8 + o o 3 7 o o o 3 6 + o o 4 6 o o o 4 9 o - o 4 8 o o - 5 9 o o + 5 8 o + o 5 7 o o o " + }, + { + "local_env": "Pm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1a) [Os]O[Os]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (1b) [Os]O[Os]", + "composition": "O3OsRb", + "cif_symmetrized": "data_RbOsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbOsO3\n_chemical_formula_sum 'Rb1 Os1 O3'\n_cell_volume 62.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsO3\n_chemical_formula_sum 'Rb1 Os1 O3'\n_cell_volume 62.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.01 0.0 1.0\n Os Os1 1 0.5 0.51 0.5 1.0\n O O2 1 0.0 0.51 0.5 1.0\n O O3 1 0.5 0.01 0.5 1.0\n O O4 1 0.5 0.51 0.0 1.0\n", + "zmatrix": "Rb\nOs 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", + "mbid": "mb-log-kvrh-10364", + "atom_sequences": "Rb Os O O O", + "atom_sequences_plusplus": "Rb Os O O O 3.97 3.97 3.98 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n89 89 90\nRb\n0.00 0.01 0.00\nOs\n0.50 0.51 0.50\nO\n0.00 0.51 0.50\nO\n0.50 0.01 0.50\nO\n0.50 0.51 0.00", + "slices": "Rb Os O O O 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/nmm\nFe (2a) [Te]1[Fe]2[Te][Fe]32[Fe]1[Te]3.[Fe][Te][Fe]\nTe (2c) [Fe]1[Fe][Fe]2[Fe]1[Te]2", + "composition": "Fe2Te2", + "cif_symmetrized": "data_FeTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural FeTe\n_chemical_formula_sum 'Fe2 Te2'\n_cell_volume 87.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.0 0.5 0.72 1.0\n", + "cif_p1": "data_FeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTe\n_chemical_formula_sum 'Fe2 Te2'\n_cell_volume 87.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.75 0.0 1.0\n Fe Fe1 1 0.75 0.25 0.0 1.0\n Te Te2 1 0.75 0.75 0.72 1.0\n Te Te3 1 0.25 0.25 0.28 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nTe 1 5.0 2 75\nTe 1 2.6 2 60 3 -51", + "mbid": "mb-log-kvrh-10366", + "atom_sequences": "Fe Fe Te Te", + "atom_sequences_plusplus": "Fe Fe Te Te 3.66 3.66 6.51 90 90 90", + "crystal_text_llm": "3.7 3.7 6.5\n90 90 90\nFe\n0.25 0.75 0.00\nFe\n0.75 0.25 0.00\nTe\n0.75 0.75 0.72\nTe\n0.25 0.25 0.28", + "slices": "Fe Fe Te Te 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o - 0 2 o o - 0 3 o o o 0 3 o + o 1 3 o o o 1 3 + o o 1 2 o - - 1 2 o o - " + }, + { + "local_env": "Pmmn\nCo (2a) [O][Co]([O])([O])[O].[O].[O]\nO (2b) [Cu]O[Cu].[Co].[Co]\nO (4e) [Cu]O[Cu].[Co][Cu].[Co]\nCu (4e) [O][Cu]([O])([O])[O]", + "composition": "Co2Cu4O6", + "cif_symmetrized": "data_CoCu2O3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.94\n_cell_length_b 9.63\n_cell_length_c 3.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural CoCu2O3\n_chemical_formula_sum 'Co2 Cu4 O6'\n_cell_volume 127.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.81 1.0\n Cu Cu1 4 0.0 0.34 0.69 1.0\n O O2 4 0.0 0.16 0.39 1.0\n O O3 2 0.0 0.5 0.01 1.0\n", + "cif_p1": "data_CoCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.94\n_cell_length_c 9.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2O3\n_chemical_formula_sum 'Co2 Cu4 O6'\n_cell_volume 127.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co6 1 0.69 0.75 0.75 1.0\n Co Co7 1 0.31 0.25 0.25 1.0\n Cu Cu8 1 0.19 0.25 0.91 1.0\n Cu Cu9 1 0.19 0.25 0.59 1.0\n Cu Cu10 1 0.81 0.75 0.09 1.0\n Cu Cu11 1 0.81 0.75 0.41 1.0\n O O0 1 0.89 0.25 0.41 1.0\n O O1 1 0.89 0.25 0.09 1.0\n O O2 1 0.11 0.75 0.59 1.0\n O O3 1 0.11 0.75 0.91 1.0\n O O4 1 0.49 0.75 0.25 1.0\n O O5 1 0.51 0.25 0.75 1.0\n", + "zmatrix": "Co\nCo 1 5.4\nCu 1 3.0 2 95\nCu 1 3.0 3 63 2 3\nCu 2 3.0 4 126 1 -7\nCu 2 3.0 5 63 1 -3\nO 6 2.0 2 55 4 72\nO 5 2.0 2 55 7 77\nO 4 2.0 1 55 6 -72\nO 3 2.0 1 55 9 -77\nO 5 1.9 6 34 2 49\nO 3 1.9 4 34 1 -49", + "mbid": "mb-log-kvrh-10382", + "atom_sequences": "Co Co Cu Cu Cu Cu O O O O O O", + "atom_sequences_plusplus": "Co Co Cu Cu Cu Cu O O O O O O 3.35 3.94 9.63 90 90 90", + "crystal_text_llm": "3.3 3.9 9.6\n90 90 90\nCo\n0.69 0.75 0.75\nCo\n0.31 0.25 0.25\nCu\n0.19 0.25 0.91\nCu\n0.19 0.25 0.59\nCu\n0.81 0.75 0.09\nCu\n0.81 0.75 0.41\nO\n0.89 0.25 0.41\nO\n0.89 0.25 0.09\nO\n0.11 0.75 0.59\nO\n0.11 0.75 0.91\nO\n0.49 0.75 0.25\nO\n0.51 0.25 0.75", + "slices": "Co Co Cu Cu Cu Cu O O O O O O 0 11 o o o 0 11 o + o 0 8 + o o 0 9 + o o 1 7 - o o 1 6 - o o 1 10 o - o 1 10 o o o 2 9 o - o 2 9 o o o 2 7 - o + 2 11 o o o 3 8 o - o 3 8 o o o 3 6 - o o 3 11 o o o 4 10 o o o 4 7 o o o 4 7 o + o 4 9 + o - 5 10 o o o 5 6 o o o 5 6 o + o 5 8 + o o " + }, + { + "local_env": "R-3m\nLa (1a) [O][La]([O])([O])([O])([O])[O]\nTm (1b) [O][Tm]([O])([O])([O])([O])[O]\nO (2c) [La]1[La]2[La]1[Tm]2.[Tm]O[Tm]", + "composition": "LaO2Tm", + "cif_symmetrized": "data_LaTmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 18.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LaTmO2\n_chemical_formula_sum 'La3 Tm3 O6'\n_cell_volume 184.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.0 0.0 1.0\n Tm Tm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_LaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 6.33\n_cell_length_c 3.44\n_cell_angle_alpha 105.76\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTmO2\n_chemical_formula_sum 'La1 Tm1 O2'\n_cell_volume 61.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.23 0.69 0.23 1.0\n O O3 1 0.77 0.31 0.77 1.0\n", + "zmatrix": "La\nTm 1 3.6\nO 2 2.3 1 87\nO 2 2.3 1 93 3 180", + "mbid": "mb-log-kvrh-10396", + "atom_sequences": "La Tm O O", + "atom_sequences_plusplus": "La Tm O O 3.44 6.33 3.44 105 60 105", + "crystal_text_llm": "3.4 6.3 3.4\n105 59 105\nLa\n0.00 0.00 0.00\nTm\n0.50 0.50 0.50\nO\n0.23 0.69 0.23\nO\n0.77 0.31 0.77", + "slices": "La Tm O O 0 2 - - o 0 2 o - - 0 2 o - o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (3c) [Os]O[Os]", + "composition": "BaO3Os", + "cif_symmetrized": "data_BaOsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaOsO3\n_chemical_formula_sum 'Ba1 Os1 O3'\n_cell_volume 67.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaOsO3\n_chemical_formula_sum 'Ba1 Os1 O3'\n_cell_volume 67.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nOs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", + "mbid": "mb-log-kvrh-10399", + "atom_sequences": "Ba Os O O O", + "atom_sequences_plusplus": "Ba Os O O O 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Os O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nNi (2c) [O][Ni]([O])([O])([O])([O])[O]\nO (6f) [Fe]O[Ni].[Fe][Ni]", + "composition": "Fe2Ni2O6", + "cif_symmetrized": "data_FeNiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 13.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe6 Ni6 O18'\n_cell_volume 303.68\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.0 0.15 1.0\n Ni Ni1 6 0.0 0.0 0.36 1.0\n O O2 18 0.02 0.31 0.75 1.0\n", + "cif_p1": "data_FeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 55.29\n_cell_angle_beta 55.29\n_cell_angle_gamma 55.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe2 Ni2 O6'\n_cell_volume 101.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.15 0.15 0.15 1.0\n Fe Fe1 1 0.85 0.85 0.85 1.0\n Ni Ni2 1 0.36 0.36 0.36 1.0\n Ni Ni3 1 0.64 0.64 0.64 1.0\n O O4 1 0.05 0.77 0.44 1.0\n O O5 1 0.56 0.95 0.23 1.0\n O O6 1 0.23 0.56 0.95 1.0\n O O7 1 0.77 0.44 0.05 1.0\n O O8 1 0.44 0.05 0.77 1.0\n O O9 1 0.95 0.23 0.56 1.0\n", + "zmatrix": "Fe\nFe 1 9.6\nNi 1 2.8 2 0\nNi 2 2.8 3 0 1 -90\nO 3 2.0 4 64 1 90\nO 4 2.0 5 53 3 102\nO 4 2.0 5 53 6 156\nO 3 2.0 6 53 5 156\nO 3 2.0 7 53 5 -156\nO 4 2.0 8 53 9 68", + "mbid": "mb-log-kvrh-10401", + "atom_sequences": "Fe Fe Ni Ni O O O O O O", + "atom_sequences_plusplus": "Fe Fe Ni Ni O O O O O O 5.44 5.44 5.44 55 55 55", + "crystal_text_llm": "5.4 5.4 5.4\n55 55 55\nFe\n0.15 0.15 0.15\nFe\n0.85 0.85 0.85\nNi\n0.36 0.36 0.36\nNi\n0.64 0.64 0.64\nO\n0.05 0.77 0.44\nO\n0.56 0.95 0.23\nO\n0.23 0.56 0.95\nO\n0.77 0.44 0.05\nO\n0.44 0.05 0.77\nO\n0.95 0.23 0.56", + "slices": "Fe Fe Ni Ni O O O O O O 0 4 o - o 0 7 - o o 0 9 - o o 0 8 o o - 0 5 o - o 0 6 o o - 1 7 o o + 1 8 o + o 1 5 o o + 1 4 + o o 1 6 + o o 1 9 o + o 2 9 - o o 2 8 o o o 2 6 o o - 2 4 o o o 2 5 o - o 2 7 o o o 3 6 o o o 3 8 o + o 3 9 o o o 3 7 o o + 3 5 o o o 3 4 + o o " + }, + { + "local_env": "R-3\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nSc (2c) [O][Sc]([O])([O])([O])([O])[O]\nO (6f) [Sc]O[Sc][Sc][Sc]", + "composition": "O6Sc4", + "cif_symmetrized": "data_Sc2O3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 14.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc12 O18'\n_cell_volume 379.23\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.0 0.0 0.3 1.0\n Sc Sc1 3 -0.0 0.0 0.5 1.0\n Sc Sc2 3 0.0 0.0 0.0 1.0\n O O3 18 0.02 0.31 0.59 1.0\n", + "cif_p1": "data_Sc2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.86\n_cell_length_c 5.43\n_cell_angle_alpha 117.62\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc4 O6'\n_cell_volume 126.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.3 0.9 0.3 1.0\n Sc Sc2 1 0.5 0.5 0.5 1.0\n Sc Sc3 1 0.7 0.1 0.7 1.0\n O O4 1 0.29 0.78 0.61 1.0\n O O5 1 0.39 0.22 0.12 1.0\n O O6 1 0.12 0.22 0.71 1.0\n O O7 1 0.88 0.78 0.29 1.0\n O O8 1 0.61 0.78 0.88 1.0\n O O9 1 0.71 0.22 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 4.4\nSc 2 3.7 1 58\nSc 3 3.7 1 110 2 -180\nO 2 2.1 3 29 1 117\nO 1 2.1 3 21 5 129\nO 3 2.1 6 82 5 97\nO 3 2.1 5 82 6 97\nO 3 2.1 8 82 5 -83\nO 4 2.1 3 29 7 118", + "mbid": "mb-log-kvrh-10411", + "atom_sequences": "Sc Sc Sc Sc O O O O O O", + "atom_sequences_plusplus": "Sc Sc Sc Sc O O O O O O 5.43 5.86 5.43 117 60 117", + "crystal_text_llm": "5.4 5.9 5.4\n117 59 117\nSc\n0.00 0.00 0.00\nSc\n0.30 0.90 0.30\nSc\n0.50 0.50 0.50\nSc\n0.70 0.10 0.70\nO\n0.29 0.78 0.61\nO\n0.39 0.22 0.12\nO\n0.12 0.22 0.71\nO\n0.88 0.78 0.29\nO\n0.61 0.78 0.88\nO\n0.71 0.22 0.39", + "slices": "Sc Sc Sc Sc O O O O O O 0 8 - - - 0 7 - - o 0 9 - o o 0 4 o - - 0 6 o o - 0 5 o o o 1 7 - o o 1 5 o + o 1 6 o + o 1 8 o o - 1 4 o o o 1 9 o + o 2 5 o o o 2 6 o o o 2 4 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 4 o - o 3 9 o o o 3 5 o o + 3 7 o - o 3 8 o - o 3 6 + o o " + }, + { + "local_env": "C2\nO (1a) [Fe]1[Fe][Fe]1O[Fe]1[Fe][Fe]1\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Fe]O[Fe]([Li])[Li].[Fe]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2LiO3", + "cif_symmetrized": "data_LiFe2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiFe2O3\n_chemical_formula_sum 'Li1 Fe2 O3'\n_cell_volume 59.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Fe Fe1 2 0.33 0.67 0.18 1.0\n O O2 2 0.33 0.67 0.68 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.04\n_cell_length_c 7.45\n_cell_angle_alpha 89.57\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2O3\n_chemical_formula_sum 'Li1 Fe2 O3'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.33 0.66 0.18 1.0\n Fe Fe2 1 0.66 0.34 0.82 1.0\n O O3 1 0.34 0.66 0.68 1.0\n O O4 1 0.99 0.0 0.0 1.0\n O O5 1 0.68 0.34 0.32 1.0\n", + "zmatrix": "Li\nFe 1 4.2\nFe 1 3.0 2 88\nO 3 2.0 1 95 2 0\nO 1 3.7 2 55 4 180\nO 2 2.1 1 4 5 -17", + "mbid": "mb-log-kvrh-10436", + "atom_sequences": "Li Fe Fe O O O", + "atom_sequences_plusplus": "Li Fe Fe O O O 3.03 3.04 7.45 89 90 119", + "crystal_text_llm": "3.0 3.0 7.5\n89 90 119\nLi\n1.00 0.00 0.50\nFe\n0.33 0.66 0.18\nFe\n0.66 0.34 0.82\nO\n0.34 0.66 0.68\nO\n0.99 0.00 0.00\nO\n0.68 0.34 0.32", + "slices": "Li Fe Fe O O O 0 3 o - o 0 3 + - o 0 3 + o o 0 5 o o o 0 5 o - o 0 5 + o o 1 4 - o o 1 4 - + o 1 4 o + o 1 5 - o o 1 5 o o o 1 5 o + o 2 4 - o + 2 4 o + + 2 4 o o + 2 3 o o o 2 3 o - o 2 3 + o o " + }, + { + "local_env": "Amm2\nFe (1a) [O][Fe](F)(F)([O])([O])[O]\nO (1b) [Fe]O[Fe].[Fe]\nFe (1b) [O][Fe](F)([O])([O])([O])[O]\nF (1b) [O][Fe]([O])([O])[O].[O][Fe](F)[O].[O][Fe][O]\nO (2d) [Fe]O[Fe].[Fe]", + "composition": "FFe2O3", + "cif_symmetrized": "data_Fe2O3F\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.01\n_cell_length_b 6.41\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe4 O6 F2'\n_cell_volume 133.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.02 1.0\n Fe Fe1 2 0.5 0.0 0.48 1.0\n O O2 4 0.0 0.19 0.5 1.0\n O O3 2 0.5 0.0 0.19 1.0\n F F4 2 0.5 0.0 0.81 1.0\n", + "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe2 O3 F1'\n_cell_volume 66.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.98 0.0 1.0\n Fe Fe1 1 0.48 0.52 0.5 1.0\n O O2 1 0.19 0.81 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n F F5 1 0.81 0.19 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 3.5\nO 1 1.9 2 26\nO 2 2.0 3 94 1 -39\nO 2 2.0 4 78 3 -93\nF 2 2.3 5 86 4 87", + "mbid": "mb-log-kvrh-10438", + "atom_sequences": "Fe Fe O O O F", + "atom_sequences_plusplus": "Fe Fe O O O F 4.71 4.71 3.01 90 90 94", + "crystal_text_llm": "4.7 4.7 3.0\n90 90 94\nFe\n0.02 0.98 0.00\nFe\n0.48 0.52 0.50\nO\n0.19 0.81 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nF\n0.81 0.19 0.50", + "slices": "Fe Fe O O O F 0 4 - o o 0 5 - + - 0 5 - + o 0 2 o o - 0 2 o o o 0 3 o + o 1 3 o o o 1 3 o o + 1 2 o o o 1 5 o o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "I-4\nFe (1a) F[Fe](F)(F)F\nLi (1b) [Li]F.[F].[F].[F]\nLi (1d) [Li]F.[F].[F].[F]\nF (4g) [Li]F.[Li].[Fe]", + "composition": "F4FeLi2", + "cif_symmetrized": "data_Li2FeF4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 8.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Li2FeF4\n_chemical_formula_sum 'Li4 Fe2 F8'\n_cell_volume 199.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n F F3 8 0.21 0.28 0.61 1.0\n", + "cif_p1": "data_Li2FeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.42\n_cell_length_c 4.89\n_cell_angle_alpha 63.22\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeF4\n_chemical_formula_sum 'Li2 Fe1 F4'\n_cell_volume 99.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.5 1.0\n Li Li1 1 0.75 0.5 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n F F3 1 0.4 0.22 0.11 1.0\n F F4 1 0.67 0.78 0.4 1.0\n F F5 1 0.81 0.22 0.67 1.0\n F F6 1 0.11 0.78 0.81 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nFe 1 3.5 2 123\nF 1 1.9 3 29 2 -56\nF 2 1.9 4 63 1 -178\nF 2 1.9 1 33 5 -136\nF 5 3.4 2 98 6 141", + "mbid": "mb-log-kvrh-10454", + "atom_sequences": "Li Li Fe F F F F", + "atom_sequences_plusplus": "Li Li Fe F F F F 4.89 5.42 4.89 63 90 116", + "crystal_text_llm": "4.9 5.4 4.9\n63 90 116\nLi\n0.50 0.00 0.50\nLi\n0.75 0.50 0.75\nFe\n0.00 0.00 0.00\nF\n0.40 0.22 0.11\nF\n0.67 0.78 0.40\nF\n0.81 0.22 0.67\nF\n0.11 0.78 0.81", + "slices": "Li Li Fe F F F F 0 6 o - o 0 3 o o o 0 4 o - o 0 5 o o o 1 3 o o + 1 4 o o o 1 5 o o o 1 6 + o o 2 4 - - o 2 5 - o - 2 6 o - - 2 3 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@]14[Mn]4%105[Mn]567[Rh]6784[Mn]421[Mn]396[Mn]%10574\nN (1b) [Mn][N@]12[Mn]3[Mn]4[Mn@@]52[Mn]1[Mn@@]345\nMn (3c) [N][Mn][N]", + "composition": "Mn3NRh", + "cif_symmetrized": "data_Mn3RhN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3RhN\n_chemical_formula_sum 'Mn3 Rh1 N1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3RhN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3RhN\n_chemical_formula_sum 'Mn3 Rh1 N1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.8 2 60\nRh 1 2.8 2 60 3 -71\nN 1 2.0 2 45 3 55", + "mbid": "mb-log-kvrh-10456", + "atom_sequences": "Mn Mn Mn Rh N", + "atom_sequences_plusplus": "Mn Mn Mn Rh N 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Rh N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nBi (1b) [Mg]1[Mg]=[Mg][Mg]=[Bi]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Bi][Mg][Mg][Bi][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", + "composition": "AlBiMg6", + "cif_symmetrized": "data_Mg6AlBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.32\n_cell_length_b 6.29\n_cell_length_c 11.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlBi\n_chemical_formula_sum 'Mg12 Al2 Bi2'\n_cell_volume 371.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Al Al4 2 0.0 0.0 0.84 1.0\n Bi Bi5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 6.37\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlBi\n_chemical_formula_sum 'Mg6 Al1 Bi1'\n_cell_volume 185.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Bi Bi7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.2 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.2 5 30 2 -89\nAl 1 3.1 3 60 4 -71\nBi 6 3.1 4 60 5 0", + "mbid": "mb-log-kvrh-10460", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Bi 6.37 6.37 5.32 90 90 120", + "crystal_text_llm": "6.4 6.4 5.3\n90 90 120\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nBi\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Al Bi 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", + "composition": "EuO3Zr", + "cif_symmetrized": "data_EuZrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuZrO3\n_chemical_formula_sum 'Eu1 Zr1 O3'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_EuZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZrO3\n_chemical_formula_sum 'Eu1 Zr1 O3'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 1.0 1.0 1.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Eu\nZr 1 3.6\nO 2 2.1 1 125\nO 2 2.1 3 90 1 135\nO 2 2.1 4 90 3 -90", + "mbid": "mb-log-kvrh-10483", + "atom_sequences": "Eu Zr O O O", + "atom_sequences_plusplus": "Eu Zr O O O 4.2 4.2 4.2 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 89 89\nEu\n1.00 1.00 1.00\nZr\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Eu Zr O O O 0 2 + o o 0 2 + o + 0 2 + + o 0 2 + + + 0 4 o o + 0 4 o + + 0 4 + o + 0 4 + + + 0 3 o + o 0 3 o + + 0 3 + + o 0 3 + + + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o " + }, + { + "local_env": "R-3m\nBi (1a) [Te][Bi]([Te])[Te].[Te].[Te].[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Bi][Te][Bi].[Tl].[Tl].[Tl].[Bi]", + "composition": "BiTe2Tl", + "cif_symmetrized": "data_TlBiTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 24.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlBiTe2\n_chemical_formula_sum 'Tl3 Bi3 Te6'\n_cell_volume 438.7\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 -0.0 -0.0 0.5 1.0\n Bi Bi1 3 0.0 0.0 0.0 1.0\n Te Te2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_TlBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 8.43\n_cell_angle_alpha 74.2\n_cell_angle_beta 74.2\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiTe2\n_chemical_formula_sum 'Tl1 Bi1 Te2'\n_cell_volume 146.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.26 0.26 0.22 1.0\n Te Te3 1 0.74 0.74 0.78 1.0\n", + "zmatrix": "Tl\nBi 1 6.6\nTe 2 3.2 1 3\nTe 1 3.5 3 180 2 -24", + "mbid": "mb-log-kvrh-10495", + "atom_sequences": "Tl Bi Te Te", + "atom_sequences_plusplus": "Tl Bi Te Te 4.59 4.59 8.43 74 74 60", + "crystal_text_llm": "4.6 4.6 8.4\n74 74 60\nTl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nTe\n0.26 0.26 0.22\nTe\n0.74 0.74 0.78", + "slices": "Tl Bi Te Te 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Cmmm\nH (1a) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nH (1c) [Fe]12[Fe@]34[Ti@@]51[Fe@@]14[Ti@]23[Fe@H]51\nH (2e) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nFe (2g) [FeH5]\nTi (2j) [H].[TiH6]", + "composition": "Fe2H4Ti2", + "cif_symmetrized": "data_TiFeH2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.14\n_cell_length_b 7.03\n_cell_length_c 2.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural TiFeH2\n_chemical_formula_sum 'Ti4 Fe4 H8'\n_cell_volume 120.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.22 0.5 1.0\n Fe Fe1 4 0.2 0.5 0.0 1.0\n H H2 4 0.25 0.25 0.0 1.0\n H H3 2 0.0 0.0 0.0 1.0\n H H4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiFeH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 2.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeH2\n_chemical_formula_sum 'Ti2 Fe2 H4'\n_cell_volume 60.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.72 0.78 0.5 1.0\n Ti Ti1 1 0.28 0.22 0.5 1.0\n Fe Fe2 1 0.8 0.29 0.0 1.0\n Fe Fe3 1 0.2 0.71 0.0 1.0\n H H4 1 0.0 0.0 0.0 1.0\n H H5 1 0.5 0.0 0.0 1.0\n H H6 1 0.5 0.5 0.0 1.0\n H H7 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nFe 1 2.7 2 56\nFe 2 2.7 1 56 3 -104\nH 2 2.1 4 85 3 -103\nH 3 1.8 2 49 5 -36\nH 4 1.8 3 0 2 -42\nH 4 1.9 2 47 7 -171", + "mbid": "mb-log-kvrh-10501", + "atom_sequences": "Ti Ti Fe Fe H H H H", + "atom_sequences_plusplus": "Ti Ti Fe Fe H H H H 4.67 4.67 2.78 90 90 97", + "crystal_text_llm": "4.7 4.7 2.8\n90 90 97\nTi\n0.72 0.78 0.50\nTi\n0.28 0.22 0.50\nFe\n0.80 0.29 0.00\nFe\n0.20 0.71 0.00\nH\n0.00 0.00 0.00\nH\n0.50 0.00 0.00\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", + "slices": "Ti Ti Fe Fe H H H H 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o + + 0 7 + o o 0 4 + + o 0 4 + + + 1 4 o o o 1 4 o o + 1 7 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 6 o o + 2 5 o o o 2 6 o o o 2 4 + o o 2 7 + o - 2 7 + o o 3 7 o o - 3 7 o o o 3 4 o + o 3 6 o o o 3 5 o + o " + }, + { + "local_env": "P-3m1\nO (1a) O1[Lu]234[Lu]561O[Lu@@]14[Lu@@]4(O3)[Lu@@](O5)([Lu@]6(O2)O4)O1\nO (2d) [Lu]O[Lu]1O[Lu]O[Lu]O1\nLu (2d) [O][Lu]([O])([O])([O])([O])[O].[O]", + "composition": "Lu2O3", + "cif_symmetrized": "data_Lu2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Lu2O3\n_chemical_formula_sum 'Lu2 O3'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.65 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Lu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2O3\n_chemical_formula_sum 'Lu2 O3'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.67 0.33 0.75 1.0\n Lu Lu4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.35 1.0\n O O1 1 0.33 0.67 0.65 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Lu\nLu 1 3.5\nO 2 2.1 1 38\nO 1 2.1 2 38 3 -180\nO 2 2.5 3 77 4 -133", + "mbid": "mb-log-kvrh-10515", + "atom_sequences": "Lu Lu O O O", + "atom_sequences_plusplus": "Lu Lu O O O 3.57 3.57 5.77 90 90 120", + "crystal_text_llm": "3.6 3.6 5.8\n90 90 119\nLu\n0.67 0.33 0.75\nLu\n0.33 0.67 0.25\nO\n0.67 0.33 0.35\nO\n0.33 0.67 0.65\nO\n0.00 0.00 0.00", + "slices": "Lu Lu O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "Cmmm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nNi (2f) [O][Ni]([O])([O])([O])([O])[O]\nO (2h) O1[Ni][Cu@]23[Cu@]([Ni]1)([Ni]2)[Ni]3\nO (2i) [Ni]O[Ni][Cu]([Ni])([Ni])[Ni]", + "composition": "CuNi3O4", + "cif_symmetrized": "data_CuNi3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 5.98\n_cell_length_b 8.5\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CuNi3O4\n_chemical_formula_sum 'Cu2 Ni6 O8'\n_cell_volume 151.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.5 0.0 1.0\n Ni Ni1 4 0.25 0.25 0.5 1.0\n Ni Ni2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.25 0.0 0.5 1.0\n", + "cif_p1": "data_CuNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.2\n_cell_length_c 5.2\n_cell_angle_alpha 70.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNi3O4\n_chemical_formula_sum 'Cu1 Ni3 O4'\n_cell_volume 75.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.0 0.75 0.75 1.0\n O O5 1 0.5 0.75 0.25 1.0\n O O6 1 0.5 0.25 0.75 1.0\n O O7 1 0.0 0.25 0.25 1.0\n", + "zmatrix": "Cu\nNi 1 3.0\nNi 2 3.0 1 60\nNi 2 3.0 3 60 1 -110\nO 1 2.2 2 135 3 125\nO 2 2.1 1 45 5 -1\nO 3 2.1 1 45 5 1\nO 4 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-10526", + "atom_sequences": "Cu Ni Ni Ni O O O O", + "atom_sequences_plusplus": "Cu Ni Ni Ni O O O O 2.98 5.2 5.2 70 90 90", + "crystal_text_llm": "3.0 5.2 5.2\n70 90 90\nCu\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nO\n0.00 0.75 0.75\nO\n0.50 0.75 0.25\nO\n0.50 0.25 0.75\nO\n0.00 0.25 0.25", + "slices": "Cu Ni Ni Ni O O O O 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 7 o o o 0 4 o o o 1 7 o o o 1 7 + o o 1 4 o o - 1 4 + o - 1 6 o o - 1 5 o o o 2 4 o - o 2 4 + - o 2 7 o o o 2 7 + o o 2 5 o - o 2 6 o o o 3 5 - - o 3 5 o - o 3 6 - o - 3 6 o o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "Pm-3m\nNi (1a) [Au@]123[Au@]45[Au@]63[Au]378[Au@@]92[Au@@]21[Au@@]14[Au]4%105[Au]567[Ni]6784[Au]421[Au]396[Au]%10574\nAu (3c) [Au]1234[Ni]567[Au]893[Au]3%1045[Ni]451[Au]123[Au@]28[Ni@]31[Au@@]15[Au@@]64[Au@@]47[Ni@@]92[Au]%10314", + "composition": "Au3Ni", + "cif_symmetrized": "data_NiAu3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NiAu3\n_chemical_formula_sum 'Ni1 Au3'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NiAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAu3\n_chemical_formula_sum 'Ni1 Au3'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 1.0 1.0 1.0\n Au Au1 1 0.5 0.0 0.5 1.0\n Au Au2 1 1.0 0.5 0.5 1.0\n Au Au3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Ni\nAu 1 4.9\nAu 2 2.8 1 73\nAu 1 2.8 3 30 2 59", + "mbid": "mb-log-kvrh-10530", + "atom_sequences": "Ni Au Au Au", + "atom_sequences_plusplus": "Ni Au Au Au 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 89 89\nNi\n0.00 1.00 1.00\nAu\n0.50 0.00 0.50\nAu\n1.00 0.50 0.50\nAu\n0.50 0.50 1.00", + "slices": "Ni Au Au Au 0 2 - o o 0 2 - o + 0 2 - + o 0 2 - + + 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + o 0 1 - + + 0 1 o + o 0 1 o + + 1 3 o - - 1 3 o - o 1 3 o o - 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "P1\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]", + "composition": "Li2Ni2S4", + "cif_symmetrized": "data_LiNiS2\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.76\n_cell_length_b 3.43\n_cell_length_c 5.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural LiNiS2\n_chemical_formula_sum 'Li2 Ni2 S4'\n_cell_volume 117.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.26 0.75 1.0\n Ni Ni1 2 0.0 0.25 0.75 1.0\n S S2 4 0.21 0.25 0.42 1.0\n", + "cif_p1": "data_LiNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 6.85\n_cell_length_c 5.76\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.8\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiS2\n_chemical_formula_sum 'Li2 Ni2 S4'\n_cell_volume 117.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.75 0.0 1.0\n Li Li1 1 0.98 0.24 0.0 1.0\n Ni Ni2 1 0.99 0.25 0.5 1.0\n Ni Ni3 1 1.0 0.75 0.5 1.0\n S S4 1 0.33 0.08 0.71 1.0\n S S5 1 0.33 0.58 0.71 1.0\n S S6 1 0.67 0.91 0.29 1.0\n S S7 1 0.66 0.41 0.29 1.0\n", + "zmatrix": "Li\nLi 1 5.9\nNi 2 2.9 1 90\nNi 3 3.4 1 39 2 128\nS 3 2.3 4 90 2 -121\nS 4 2.3 5 56 3 180\nS 4 2.3 1 26 6 -106\nS 4 2.3 3 43 2 38", + "mbid": "mb-log-kvrh-10531", + "atom_sequences": "Li Li Ni Ni S S S S", + "atom_sequences_plusplus": "Li Li Ni Ni S S S S 3.43 6.85 5.76 90 89 120", + "crystal_text_llm": "3.4 6.9 5.8\n90 89 120\nLi\n0.01 0.75 0.00\nLi\n0.98 0.24 0.00\nNi\n0.99 0.25 0.50\nNi\n1.00 0.75 0.50\nS\n0.33 0.08 0.71\nS\n0.33 0.58 0.71\nS\n0.67 0.91 0.29\nS\n0.66 0.41 0.29", + "slices": "Li Ni S S 0 2 o o + 0 2 o - + 0 2 - o + 0 3 o + o 0 3 + o o 0 3 o o o 0 1 o o + 0 1 o o o 1 3 + o o 1 3 o + o 1 3 o o o 1 2 o o o 1 2 - o o 1 2 o - o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Bi]([Mg])[Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Zn].[Zn]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Mg][Bi][Mg].[Zn]\nBi (1b) [Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Zn].[Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Bi]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Bi].[Zn].[Zn]\nMg (2e) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Bi][Mg].[Zn].[Zn]", + "composition": "BiMg6Zn", + "cif_symmetrized": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.3\n_cell_length_b 6.42\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg12 Zn2 Bi2'\n_cell_volume 368.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.84 1.0\n Zn Zn4 2 0.5 0.0 0.17 1.0\n Bi Bi5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.42\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg6 Zn1 Bi1'\n_cell_volume 184.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.66 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Bi Bi7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 180\nMg 3 3.2 1 61 4 -126\nMg 3 3.1 4 60 5 0\nZn 2 3.2 1 59 3 -56\nBi 2 3.1 7 61 4 -72", + "mbid": "mb-log-kvrh-10535", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Bi 6.29 6.42 5.3 90 90 120", + "crystal_text_llm": "6.3 6.4 5.3\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.66 0.75\nZn\n0.16 0.33 0.25\nBi\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zn Bi 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "P6_3/mmc\nH (2a) [WH]1[W]2[W]1[W]1[W]2[WH2]1\nW (2d) [WH6]", + "composition": "H2W2", + "cif_symmetrized": "data_HW\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HW\n_chemical_formula_sum 'H2 W2'\n_cell_volume 35.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 2 0.0 0.0 0.0 1.0\n W W1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_HW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HW\n_chemical_formula_sum 'H2 W2'\n_cell_volume 35.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0 0.0 0.0 1.0\n H H1 1 0.0 0.0 0.5 1.0\n W W2 1 0.67 0.33 0.25 1.0\n W W3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "H\nH 1 2.4\nW 2 2.1 1 55\nW 2 2.1 3 90 1 -135", + "mbid": "mb-log-kvrh-10536", + "atom_sequences": "H H W W", + "atom_sequences_plusplus": "H H W W 2.95 2.95 4.77 90 90 120", + "crystal_text_llm": "2.9 2.9 4.8\n90 90 120\nH\n0.00 0.00 0.00\nH\n0.00 0.00 0.50\nW\n0.67 0.33 0.25\nW\n0.33 0.67 0.75", + "slices": "H H W W 0 3 - - - 0 3 o - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o - 0 1 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o " + }, + { + "local_env": "I4_1/amd\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nNb (2b) [N][Nb]([N])([N])([N])([N])[N]\nN (4e) [Nb][N@@]12[Ti][Ti][Nb]([Ti]1)[Nb]2", + "composition": "N4Nb2Ti2", + "cif_symmetrized": "data_TiNbN2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural TiNbN2\n_chemical_formula_sum 'Ti4 Nb4 N8'\n_cell_volume 165.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n Nb Nb1 4 0.0 0.0 0.5 1.0\n N N2 8 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_TiNbN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18\n_cell_length_b 8.16\n_cell_length_c 5.33\n_cell_angle_alpha 29.23\n_cell_angle_beta 54.63\n_cell_angle_gamma 40.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbN2\n_chemical_formula_sum 'Ti2 Nb2 N4'\n_cell_volume 82.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.5 0.0 1.0\n Nb Nb2 1 0.25 0.5 0.0 1.0\n Nb Nb3 1 0.5 0.0 0.0 1.0\n N N4 1 0.24 0.0 0.51 1.0\n N N5 1 0.51 0.5 0.49 1.0\n N N6 1 0.99 0.5 0.51 1.0\n N N7 1 0.76 0.0 0.49 1.0\n", + "zmatrix": "Ti\nTi 1 8.2\nNb 2 3.1 1 19\nNb 3 3.1 1 30 2 0\nN 3 2.2 4 47 1 55\nN 2 2.1 3 90 5 -88\nN 6 3.1 2 92 3 180\nN 2 2.2 3 45 6 92", + "mbid": "mb-log-kvrh-10549", + "atom_sequences": "Ti Ti Nb Nb N N N N", + "atom_sequences_plusplus": "Ti Ti Nb Nb N N N N 6.18 8.16 5.33 29 54 40", + "crystal_text_llm": "6.2 8.2 5.3\n29 54 40\nTi\n0.00 0.00 0.00\nTi\n0.75 0.50 0.00\nNb\n0.25 0.50 0.00\nNb\n0.50 0.00 0.00\nN\n0.24 0.00 0.51\nN\n0.51 0.50 0.49\nN\n0.99 0.50 0.51\nN\n0.76 0.00 0.49", + "slices": "Ti Ti Nb Nb N N N N 0 6 - - o 0 6 - o - 0 5 - o - 0 5 o - o 0 7 - o o 0 4 o o - 1 7 o o o 1 7 o + - 1 4 o + - 1 4 + o o 1 5 o o o 1 6 o o - 2 4 o o o 2 4 o + - 2 7 - + - 2 7 o o o 2 6 - o o 2 5 o o - 3 5 o - o 3 5 o o - 3 6 - o - 3 6 o - o 3 4 o o o 3 7 o o - " + }, + { + "local_env": "P6_3/mcm\nNb (4d) [Nb]12345[Si@@]67[Nb]892[Si]2%105[Nb]5%11%121[Si]1%134[Nb]436[Nb]367[Nb]7%14%155[Si]5%11([Nb]92%15[Si@]86%14)[Nb@]1([Si]%12437)[Nb@@]%10%135\nSi (6g) [Si]123[Nb]456[Nb]7892[Nb]2%10%111[Nb]1%1234[Nb]34%135[Nb]5%1467[Nb]678%11[Si]82[Nb]%1013([Si]9%12456)[Nb]%13%1478\nNb (6g) [Si][Nb]1234[Si]5[Nb@@]67[Si@]82[Nb@@]29[Si]1[Nb]142[Si@]23[Nb@@]56[Nb@]12[Nb@@]789", + "composition": "Nb10Si6", + "cif_symmetrized": "data_Nb5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Nb5Si3\n_chemical_formula_sum 'Nb10 Si6'\n_cell_volume 264.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 6 0.0 0.25 0.25 1.0\n Nb Nb1 4 0.33 0.67 0.0 1.0\n Si Si2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Nb5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5Si3\n_chemical_formula_sum 'Nb10 Si6'\n_cell_volume 264.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.75 0.25 1.0\n Nb Nb1 1 0.0 0.25 0.25 1.0\n Nb Nb2 1 0.75 0.0 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.0 1.0\n Nb Nb4 1 0.25 0.0 0.25 1.0\n Nb Nb5 1 0.67 0.33 0.0 1.0\n Nb Nb6 1 0.0 0.75 0.75 1.0\n Nb Nb7 1 0.33 0.67 0.5 1.0\n Nb Nb8 1 0.25 0.25 0.75 1.0\n Nb Nb9 1 0.67 0.33 0.5 1.0\n Si Si10 1 0.61 0.61 0.75 1.0\n Si Si11 1 0.39 0.0 0.75 1.0\n Si Si12 1 0.61 0.0 0.25 1.0\n Si Si13 1 0.0 0.39 0.75 1.0\n Si Si14 1 0.39 0.39 0.25 1.0\n Si Si15 1 0.0 0.61 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 5.0\nNb 1 6.3 2 80\nNb 2 3.2 1 38 3 -163\nNb 2 3.3 3 26 4 104\nNb 5 3.2 1 38 4 111\nNb 2 4.6 4 76 1 94\nNb 4 2.7 2 65 1 -54\nNb 8 3.2 2 62 5 -46\nNb 6 2.7 5 65 9 34\nSi 8 2.7 10 35 9 86\nSi 9 2.6 10 54 3 -17\nSi 6 2.7 10 60 5 -61\nSi 9 2.6 8 54 7 17\nSi 2 2.6 5 51 6 -25\nSi 4 2.7 8 60 2 61", + "mbid": "mb-log-kvrh-10555", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si 7.58 7.58 5.31 90 90 120", + "crystal_text_llm": "7.6 7.6 5.3\n90 90 120\nNb\n0.75 0.75 0.25\nNb\n0.00 0.25 0.25\nNb\n0.75 0.00 0.75\nNb\n0.33 0.67 0.00\nNb\n0.25 0.00 0.25\nNb\n0.67 0.33 0.00\nNb\n0.00 0.75 0.75\nNb\n0.33 0.67 0.50\nNb\n0.25 0.25 0.75\nNb\n0.67 0.33 0.50\nSi\n0.61 0.61 0.75\nSi\n0.39 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.00 0.39 0.75\nSi\n0.39 0.39 0.25\nSi\n0.00 0.61 0.25", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si 0 3 o o o 0 10 o o - 0 10 o o o 0 14 o o o 0 7 o o o 0 2 o + - 0 2 o + o 0 1 + + o 0 12 o + o 0 5 o o o 0 15 + o o 0 9 o o o 0 6 + o - 0 6 + o o 0 4 + + o 1 2 - o - 1 2 - o o 1 12 - o o 1 5 - o o 1 13 o o - 1 13 o o o 1 15 o o o 1 9 - o o 1 4 o o o 1 3 o o o 1 8 o o - 1 8 o o o 1 14 o o o 1 7 o o o 2 7 o - o 2 3 o - + 2 12 o o o 2 12 o o + 2 9 o o o 2 5 o o + 2 11 o o o 2 6 + - o 2 10 o - o 2 8 + o o 2 13 + o o 3 13 o o - 3 15 o o o 3 11 o + - 3 6 o o - 3 4 o + o 3 10 o o - 3 8 o o - 3 14 o o o 3 7 o o - 3 7 o o o 3 12 o + o 4 6 o - - 4 6 o - o 4 15 o - o 4 8 o o - 4 8 o o o 4 14 o o o 4 7 o - o 4 5 o o o 4 11 o o - 4 11 o o o 4 12 o o o 4 9 o o o 5 11 o o - 5 8 o o - 5 10 o o - 5 14 o o o 5 12 o o o 5 6 + o - 5 13 + o - 5 9 o o - 5 9 o o o 5 15 + o o 6 9 - o o 6 10 - o o 6 8 o + o 6 15 o o o 6 15 o o + 6 7 o o o 6 13 o o o 6 11 o + o 7 15 o o o 7 13 o o o 7 11 o + o 7 14 o o o 7 10 o o o 7 8 o o o 7 12 o + o 8 13 o o o 8 11 o o o 8 14 o o o 8 14 o o + 8 9 o o o 8 10 o o o 9 11 o o o 9 14 o o o 9 10 o o o 9 12 o o o 9 15 + o o 9 13 + o o 10 14 o o o 10 14 o o + 11 12 o o o 11 12 o o + 13 15 o o o 13 15 o o + " + }, + { + "local_env": "P-1\nO (2i) [Hf]1O[Hf]O[Hf]O1\nN (2i) [Hf][N]1([Hf])[Hf]2[Hf]3[Hf]1[Hf]23\nHf (2i) [N][Hf]([N])([N])([N])([N])[N]\nHf (2i) [N][Hf]([O])([O])([O])([N])[N].[N]\nN (2i) [O][Hf][N]([Hf]([O])[O])([Hf])[Hf]", + "composition": "Hf4N4O2", + "cif_symmetrized": "data_Hf2N2O\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.27\n_cell_length_b 3.44\n_cell_length_c 8.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf4 N4 O2'\n_cell_volume 125.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.21 0.75 0.89 1.0\n Hf Hf1 2 0.37 0.75 0.33 1.0\n N N2 2 0.17 0.25 0.75 1.0\n N N3 2 0.28 0.25 0.1 1.0\n O O4 2 0.31 0.25 0.44 1.0\n", + "cif_p1": "data_Hf2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.62\n_cell_length_b 5.48\n_cell_length_c 3.44\n_cell_angle_alpha 51.19\n_cell_angle_beta 111.19\n_cell_angle_gamma 90.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf4 N4 O2'\n_cell_volume 125.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.18 0.67 1.0\n Hf Hf1 1 0.67 0.46 0.97 1.0\n Hf Hf2 1 0.33 0.55 0.03 1.0\n Hf Hf3 1 0.89 0.82 0.33 1.0\n N N4 1 0.25 0.08 0.42 1.0\n N N5 1 0.9 0.31 0.84 1.0\n N N6 1 0.1 0.69 0.15 1.0\n N N7 1 0.75 0.92 0.58 1.0\n O O8 1 0.44 0.37 0.81 1.0\n O O9 1 0.56 0.63 0.18 1.0\n", + "zmatrix": "Hf\nHf 1 5.5\nHf 1 3.4 2 36\nHf 2 3.4 3 109 1 180\nN 1 2.1 3 43 2 -104\nN 4 2.1 2 52 3 -96\nN 1 2.1 3 51 5 -160\nN 4 2.1 2 43 6 -160\nO 3 2.0 2 38 7 -37\nO 2 2.0 3 38 9 180", + "mbid": "mb-log-kvrh-10556", + "atom_sequences": "Hf Hf Hf Hf N N N N O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf N N N N O O 9.62 5.48 3.44 51 111 90", + "crystal_text_llm": "9.6 5.5 3.4\n51 111 90\nHf\n0.11 0.18 0.67\nHf\n0.67 0.46 0.97\nHf\n0.33 0.55 0.03\nHf\n0.89 0.82 0.33\nN\n0.25 0.08 0.42\nN\n0.90 0.31 0.84\nN\n0.10 0.69 0.15\nN\n0.75 0.92 0.58\nO\n0.44 0.37 0.81\nO\n0.56 0.63 0.18", + "slices": "Hf Hf Hf Hf N N N N O O 0 6 o - + 0 6 o o o 0 5 - o - 0 5 - o o 0 4 o o o 0 4 o o + 1 8 o o o 1 9 o o o 1 9 o o + 1 7 o - + 1 7 o o o 1 5 o o + 1 5 o o o 2 4 o o o 2 4 o + - 2 8 o o - 2 8 o o o 2 9 o o o 2 6 o o o 2 6 o o - 3 5 o o o 3 5 o + - 3 7 o o - 3 7 o o o 3 6 + o o 3 6 + o + 8 9 o o o " + }, + { + "local_env": "Pm-3m\nSb (1a) [Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr].[Sr].[Sb]\nP (1b) [Sr]P1([Sr])([Sr])[Sr][Sr]1.[Sr]\nSr (3c) [P][Sr][P]", + "composition": "PSbSr3", + "cif_symmetrized": "data_Sr3SbP\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sr3SbP\n_chemical_formula_sum 'Sr3 Sb1 P1'\n_cell_volume 189.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n P P2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sr3SbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3SbP\n_chemical_formula_sum 'Sr3 Sb1 P1'\n_cell_volume 189.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.5 1.0\n Sr Sr1 1 0.5 0.0 0.5 1.0\n Sr Sr2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.1 2 60\nSb 1 4.1 2 60 3 71\nP 1 2.9 2 45 3 -55", + "mbid": "mb-log-kvrh-10559", + "atom_sequences": "Sr Sr Sr Sb P", + "atom_sequences_plusplus": "Sr Sr Sr Sb P 5.74 5.74 5.74 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nSr\n0.00 0.50 0.50\nSr\n0.50 0.00 0.50\nSr\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", + "slices": "Sr Sr Sr Sb P 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Cmmm\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Co][Co]O[Re]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Co]", + "composition": "CoO4Re", + "cif_symmetrized": "data_CoReO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.62\n_cell_length_b 6.92\n_cell_length_c 2.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CoReO4\n_chemical_formula_sum 'Co2 Re2 O8'\n_cell_volume 132.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.3 0.0 1.0\n O O3 4 0.22 0.0 0.5 1.0\n", + "cif_p1": "data_CoReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 92.59\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoReO4\n_chemical_formula_sum 'Co1 Re1 O4'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.78 0.78 1.0\n O O1 1 0.5 0.22 0.22 1.0\n O O2 1 0.0 0.3 0.7 1.0\n O O3 1 0.0 0.7 0.3 1.0\n", + "zmatrix": "Co\nRe 1 3.6\nO 2 1.8 1 156\nO 2 1.8 1 24 3 180\nO 2 2.0 4 90 3 -46\nO 2 2.0 4 90 3 -134", + "mbid": "mb-log-kvrh-10561", + "atom_sequences": "Co Re O O O O", + "atom_sequences_plusplus": "Co Re O O O O 2.89 4.79 4.79 92 90 90", + "crystal_text_llm": "2.9 4.8 4.8\n92 90 90\nCo\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.78 0.78\nO\n0.50 0.22 0.22\nO\n0.00 0.30 0.70\nO\n0.00 0.70 0.30", + "slices": "Co Re O O O O 0 2 - - - 0 2 o - - 0 3 - o o 0 3 o o o 0 5 o - o 0 4 o o - 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "C2\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nP (2c) [P][P]([S])([S])[S]", + "composition": "NiP2S6", + "cif_symmetrized": "data_Ni(PS3)2\n_symmetry_space_group_name_H-M C2\n_cell_length_a 5.82\n_cell_length_b 10.09\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni2 P4 S12'\n_cell_volume 394.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.33 0.0 1.0\n P P1 4 0.05 1.0 0.16 1.0\n S S2 4 0.22 0.18 0.23 1.0\n S S3 4 0.23 0.34 0.77 1.0\n S S4 4 0.23 0.48 0.23 1.0\n", + "cif_p1": "data_Ni(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 6.97\n_cell_angle_alpha 82.26\n_cell_angle_beta 105.62\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni1 P2 S6'\n_cell_volume 197.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.0 1.0\n P P1 1 0.05 1.0 0.16 1.0\n P P2 1 0.95 1.0 0.84 1.0\n S S3 1 0.11 0.68 0.23 1.0\n S S4 1 0.25 0.96 0.77 1.0\n S S5 1 0.57 0.68 0.77 1.0\n S S6 1 0.4 0.36 0.23 1.0\n S S7 1 0.96 0.36 0.77 1.0\n S S8 1 0.72 0.96 0.23 1.0\n", + "zmatrix": "Ni\nP 1 3.5\nP 1 6.0 2 74\nS 2 2.0 1 40 3 -60\nS 3 3.9 4 50 2 58\nS 3 2.0 5 52 4 -56\nS 1 2.4 4 81 6 42\nS 6 3.6 3 82 7 61\nS 1 2.4 7 81 4 82", + "mbid": "mb-log-kvrh-10566", + "atom_sequences": "Ni P P S S S S S S", + "atom_sequences_plusplus": "Ni P P S S S S S S 5.82 5.82 6.97 82 105 120", + "crystal_text_llm": "5.8 5.8 7.0\n82 105 120\nNi\n0.33 0.67 0.00\nP\n0.05 1.00 0.16\nP\n0.95 1.00 0.84\nS\n0.11 0.68 0.23\nS\n0.25 0.96 0.77\nS\n0.57 0.68 0.77\nS\n0.40 0.36 0.23\nS\n0.96 0.36 0.77\nS\n0.72 0.96 0.23", + "slices": "Ni P P S S S S S S 0 7 - o - 0 4 o o - 0 3 o o o 0 6 o o o 0 5 o o - 0 8 o o o 1 8 - o o 1 2 - o - 1 3 o o o 1 6 o + o 2 5 o o o 2 7 o + o 2 4 + o o " + }, + { + "local_env": "R-3m\nSm (1a) [O][Sm]([O])([O])([O])([O])[O]\nPr (1b) [O][Pr]([O])([O])([O])([O])[O]\nO (2c) [Pr]1[Pr]2[Pr]1[Sm]2.[Sm]O[Sm]", + "composition": "O2PrSm", + "cif_symmetrized": "data_PrSmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 18.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural PrSmO2\n_chemical_formula_sum 'Pr3 Sm3 O6'\n_cell_volume 195.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 -0.0 -0.0 0.5 1.0\n Sm Sm1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_PrSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 6.34\n_cell_length_c 3.54\n_cell_angle_alpha 106.19\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSmO2\n_chemical_formula_sum 'Pr1 Sm1 O2'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", + "zmatrix": "Pr\nSm 1 3.6\nO 1 2.7 2 96\nO 1 2.7 2 84 3 -180", + "mbid": "mb-log-kvrh-10572", + "atom_sequences": "Pr Sm O O", + "atom_sequences_plusplus": "Pr Sm O O 3.54 6.34 3.54 106 60 106", + "crystal_text_llm": "3.5 6.3 3.5\n106 59 106\nPr\n0.50 0.50 0.50\nSm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", + "slices": "Pr Sm O O 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o o 0 2 o o + 0 2 + o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[Br].[Br].[Br]\nTe (1b) [Bi][Te][Bi].[Br].[Br].[Br].[Bi]\nBr (1c) Br[Bi].[Te].[Te].[Te].[Bi].[Bi]", + "composition": "BiBrTe", + "cif_symmetrized": "data_BiTeBr\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural BiTeBr\n_chemical_formula_sum 'Bi1 Te1 Br1'\n_cell_volume 113.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.01 1.0\n Te Te1 1 0.33 0.67 0.26 1.0\n Br Br2 1 0.67 0.33 0.74 1.0\n", + "cif_p1": "data_BiTeBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeBr\n_chemical_formula_sum 'Bi1 Te1 Br1'\n_cell_volume 113.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.01 1.0\n Te Te2 1 0.33 0.67 0.26 1.0\n Br Br1 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Bi\nTe 1 3.1\nBr 2 4.2 1 102", + "mbid": "mb-log-kvrh-10615", + "atom_sequences": "Bi Te Br", + "atom_sequences_plusplus": "Bi Te Br 4.36 4.36 6.91 90 90 120", + "crystal_text_llm": "4.4 4.4 6.9\n90 90 120\nBi\n0.00 0.00 0.01\nTe\n0.33 0.67 0.26\nBr\n0.67 0.33 0.74", + "slices": "Bi Te Br 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "P-1\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb][Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]", + "composition": "Nb4O8", + "cif_symmetrized": "data_NbO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.13\n_cell_length_b 3.99\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbO2\n_chemical_formula_sum 'Nb8 O16'\n_cell_volume 344.82\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.1 0.0 0.21 1.0\n Nb Nb1 4 0.2 0.0 0.79 1.0\n O O2 4 0.06 0.0 0.86 1.0\n O O3 4 0.14 0.5 0.19 1.0\n O O4 4 0.14 0.0 0.5 1.0\n O O5 4 0.24 0.5 0.85 1.0\n", + "cif_p1": "data_NbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 6.85\n_cell_length_c 6.91\n_cell_angle_alpha 73.13\n_cell_angle_beta 89.92\n_cell_angle_gamma 73.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2\n_chemical_formula_sum 'Nb4 O8'\n_cell_volume 172.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.8 0.71 1.0\n Nb Nb1 1 0.2 0.61 0.29 1.0\n Nb Nb2 1 0.8 0.39 0.71 1.0\n Nb Nb3 1 0.9 0.2 0.29 1.0\n O O4 1 0.06 0.88 0.36 1.0\n O O5 1 0.64 0.72 0.69 1.0\n O O6 1 0.14 0.72 0.0 1.0\n O O7 1 0.26 0.48 0.65 1.0\n O O8 1 0.74 0.52 0.35 1.0\n O O9 1 0.86 0.28 1.0 1.0\n O O10 1 0.36 0.27 0.31 1.0\n O O11 1 0.94 0.11 0.64 1.0\n", + "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.3 2 61\nNb 2 3.3 3 62 1 -180\nO 2 2.0 1 39 3 -137\nO 1 2.1 3 39 5 -88\nO 2 1.9 5 99 4 -109\nO 3 2.1 1 42 2 -50\nO 2 2.1 4 42 3 50\nO 3 1.9 6 98 8 -100\nO 4 2.1 2 39 9 160\nO 3 2.0 4 39 9 -179", + "mbid": "mb-log-kvrh-10616", + "atom_sequences": "Nb Nb Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb O O O O O O O O 3.99 6.85 6.91 73 89 73", + "crystal_text_llm": "4.0 6.9 6.9\n73 89 73\nNb\n0.10 0.80 0.71\nNb\n0.20 0.61 0.29\nNb\n0.80 0.39 0.71\nNb\n0.90 0.20 0.29\nO\n0.06 0.88 0.36\nO\n0.64 0.72 0.69\nO\n0.14 0.72 0.00\nO\n0.26 0.48 0.65\nO\n0.74 0.52 0.35\nO\n0.86 0.28 1.00\nO\n0.36 0.27 0.31\nO\n0.94 0.11 0.64", + "slices": "Nb Nb Nb Nb O O O O O O O O 0 5 - o o 0 5 o o o 0 11 - + o 0 7 o o o 0 6 o o + 0 4 o o o 1 10 o o o 1 7 o o o 1 8 - o o 1 8 o o o 1 6 o o o 1 4 o o o 2 7 o o o 2 7 + o o 2 5 o o o 2 11 o o o 2 9 o o o 2 8 o o o 3 11 o o o 3 9 o o - 3 10 o o o 3 10 + o o 3 8 o o o 3 4 + - o " + }, + { + "local_env": "R-3\nCd (2c) [O][Cd]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Ti].[Cd][Cd]", + "composition": "Cd2O6Ti2", + "cif_symmetrized": "data_TiCdO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 15.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti6 Cd6 O18'\n_cell_volume 368.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.15 1.0\n Cd Cd1 6 0.0 0.0 0.36 1.0\n O O2 18 0.01 0.39 0.43 1.0\n", + "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 53.51\n_cell_angle_beta 53.51\n_cell_angle_gamma 53.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti2 Cd2 O6'\n_cell_volume 122.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.85 0.85 0.85 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Cd Cd8 1 0.64 0.64 0.64 1.0\n Cd Cd9 1 0.36 0.36 0.36 1.0\n O O0 1 0.81 0.44 0.04 1.0\n O O1 1 0.44 0.04 0.81 1.0\n O O2 1 0.04 0.81 0.44 1.0\n O O3 1 0.19 0.56 0.96 1.0\n O O4 1 0.96 0.19 0.56 1.0\n O O5 1 0.56 0.96 0.19 1.0\n", + "zmatrix": "Ti\nTi 1 10.6\nCd 1 3.2 2 0\nCd 2 3.2 3 0 1 -90\nO 4 2.3 3 65 2 -37\nO 4 2.3 5 103 3 -54\nO 4 2.3 5 103 6 107\nO 3 2.3 7 53 6 -67\nO 3 2.3 6 53 5 -67\nO 3 2.3 7 53 5 67", + "mbid": "mb-log-kvrh-10623", + "atom_sequences": "Ti Ti Cd Cd O O O O O O", + "atom_sequences_plusplus": "Ti Ti Cd Cd O O O O O O 5.89 5.89 5.89 53 53 53", + "crystal_text_llm": "5.9 5.9 5.9\n53 53 53\nTi\n0.85 0.85 0.85\nTi\n0.15 0.15 0.15\nCd\n0.64 0.64 0.64\nCd\n0.36 0.36 0.36\nO\n0.81 0.44 0.04\nO\n0.44 0.04 0.81\nO\n0.04 0.81 0.44\nO\n0.19 0.56 0.96\nO\n0.96 0.19 0.56\nO\n0.56 0.96 0.19", + "slices": "Ti Ti Cd Cd O O O O O O 0 4 o o + 0 5 o + o 0 9 o o + 0 6 + o o 0 7 + o o 0 8 o + o 1 6 o - o 1 4 - o o 1 8 - o o 1 5 o o - 1 9 o - o 1 7 o o - 2 7 o o o 2 5 o + o 2 8 o o o 2 4 o o + 2 9 o o o 2 6 + o o 3 8 - o o 3 5 o o o 3 7 o o - 3 6 o o o 3 9 o - o 3 4 o o o " + }, + { + "local_env": "I4_1/amd\nTh (2b) [Ge]1[Ge][Ge]2[Th]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Th][Ge@]12[Ge][Th]3[Ge@]42[Th]2[Ge]1[Th@]342", + "composition": "Ge4Th2", + "cif_symmetrized": "data_ThGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 16.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th4 Ge8'\n_cell_volume 278.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.5 1.0\n Ge Ge1 8 0.0 0.0 0.08 1.0\n", + "cif_p1": "data_ThGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.88\n_cell_angle_alpha 103.24\n_cell_angle_beta 103.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th2 Ge4'\n_cell_volume 139.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.88 0.62 0.25 1.0\n Th Th5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Th\nTh 1 6.2\nGe 2 3.2 1 70\nGe 1 3.2 2 23 3 151\nGe 4 2.5 3 27 2 121\nGe 4 2.7 1 65 5 144", + "mbid": "mb-log-kvrh-10633", + "atom_sequences": "Th Th Ge Ge Ge Ge", + "atom_sequences_plusplus": "Th Th Ge Ge Ge Ge 4.07 4.07 8.88 103 103 90", + "crystal_text_llm": "4.1 4.1 8.9\n103 103 90\nTh\n0.88 0.62 0.25\nTh\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Th Th Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[I].[I].[I]\nI (1b) I[Bi](I)I.I[Bi]I.I[Bi]I.[Te].[Te].[Te]\nTe (1c) [Bi][Te][Bi].[Bi]", + "composition": "BiITe", + "cif_symmetrized": "data_BiTeI\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural BiTeI\n_chemical_formula_sum 'Bi1 Te1 I1'\n_cell_volume 125.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.92 1.0\n Te Te1 1 0.67 0.33 0.69 1.0\n I I2 1 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_BiTeI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeI\n_chemical_formula_sum 'Bi1 Te1 I1'\n_cell_volume 125.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi2 1 0.0 0.0 0.92 1.0\n Te Te0 1 0.67 0.33 0.69 1.0\n I I1 1 0.33 0.67 0.21 1.0\n", + "zmatrix": "Bi\nTe 1 3.1\nI 2 4.4 1 102", + "mbid": "mb-log-kvrh-10648", + "atom_sequences": "Bi Te I", + "atom_sequences_plusplus": "Bi Te I 4.43 4.43 7.38 90 90 120", + "crystal_text_llm": "4.4 4.4 7.4\n90 90 119\nBi\n0.00 0.00 0.92\nTe\n0.67 0.33 0.69\nI\n0.33 0.67 0.21", + "slices": "Bi Te I 0 2 - - + 0 2 o - + 0 2 o o + 0 1 - o o 0 1 - - o 0 1 o o o " + }, + { + "local_env": "P4_2/mbc\nCu (4d) [O][Cu]([O])([O])[O].[O].[O]\nO (8g) [Sb]O[Sb].[Cu]\nO (8h) [Cu]O[Sb].[Cu]\nSb (8h) [O][Sb]([O])[O]", + "composition": "Cu4O16Sb8", + "cif_symmetrized": "data_Cu(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Cu(SbO2)2\n_chemical_formula_sum 'Cu4 Sb8 O16'\n_cell_volume 468.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.15 0.81 0.5 1.0\n O O2 8 0.09 0.62 0.0 1.0\n O O3 8 0.2 0.3 0.25 1.0\n", + "cif_p1": "data_Cu(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(SbO2)2\n_chemical_formula_sum 'Cu4 Sb8 O16'\n_cell_volume 468.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.25 1.0\n Cu Cu1 1 0.0 0.5 0.75 1.0\n Cu Cu2 1 0.5 0.0 0.25 1.0\n Cu Cu3 1 0.5 0.0 0.75 1.0\n Sb Sb4 1 0.15 0.81 0.5 1.0\n Sb Sb5 1 0.19 0.15 0.0 1.0\n Sb Sb6 1 0.31 0.65 0.0 1.0\n Sb Sb7 1 0.35 0.31 0.5 1.0\n Sb Sb8 1 0.65 0.69 0.5 1.0\n Sb Sb9 1 0.69 0.35 1.0 1.0\n Sb Sb10 1 0.81 0.85 1.0 1.0\n Sb Sb11 1 0.85 0.19 0.5 1.0\n O O12 1 0.09 0.62 0.0 1.0\n O O13 1 0.12 0.59 0.5 1.0\n O O14 1 0.2 0.3 0.25 1.0\n O O15 1 0.2 0.3 0.75 1.0\n O O16 1 0.3 0.8 0.25 1.0\n O O17 1 0.3 0.8 0.75 1.0\n O O18 1 0.38 0.09 0.5 1.0\n O O19 1 0.41 0.12 0.0 1.0\n O O20 1 0.59 0.88 1.0 1.0\n O O21 1 0.62 0.91 0.5 1.0\n O O22 1 0.7 0.2 0.25 1.0\n O O23 1 0.7 0.2 0.75 1.0\n O O24 1 0.8 0.7 0.25 1.0\n O O25 1 0.8 0.7 0.75 1.0\n O O26 1 0.88 0.41 0.5 1.0\n O O27 1 0.91 0.38 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 2.9\nCu 1 6.3 2 90\nCu 3 2.9 2 65 1 180\nSb 2 3.4 1 65 4 109\nSb 3 3.4 1 31 4 146\nSb 1 3.4 5 63 6 -43\nSb 4 3.4 3 65 6 -38\nSb 7 4.2 8 61 5 77\nSb 4 3.8 9 39 8 -139\nSb 9 3.6 10 71 5 103\nSb 10 3.6 4 62 3 -38\nO 7 2.0 1 31 5 -105\nO 5 2.0 2 31 1 -36\nO 8 2.0 6 27 1 0\nO 8 2.0 2 35 15 -121\nO 5 2.0 7 27 13 -149\nO 5 2.0 14 94 17 -95\nO 8 2.0 4 31 3 36\nO 6 2.0 3 31 15 105\nO 11 2.0 18 22 9 171\nO 9 2.0 21 59 18 82\nO 12 2.0 3 35 20 -8\nO 10 2.0 12 27 4 0\nO 9 2.0 22 94 23 53\nO 9 2.0 11 27 21 -149\nO 12 2.0 23 94 24 -94\nO 23 2.9 27 61 25 55", + "mbid": "mb-log-kvrh-10652", + "atom_sequences": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 8.91 8.91 5.89 90 90 90", + "crystal_text_llm": "8.9 8.9 5.9\n89 89 89\nCu\n0.00 0.50 0.25\nCu\n0.00 0.50 0.75\nCu\n0.50 0.00 0.25\nCu\n0.50 0.00 0.75\nSb\n0.15 0.81 0.50\nSb\n0.19 0.15 0.00\nSb\n0.31 0.65 0.00\nSb\n0.35 0.31 0.50\nSb\n0.65 0.69 0.50\nSb\n0.69 0.35 1.00\nSb\n0.81 0.85 1.00\nSb\n0.85 0.19 0.50\nO\n0.09 0.62 0.00\nO\n0.12 0.59 0.50\nO\n0.20 0.30 0.25\nO\n0.20 0.30 0.75\nO\n0.30 0.80 0.25\nO\n0.30 0.80 0.75\nO\n0.38 0.09 0.50\nO\n0.41 0.12 0.00\nO\n0.59 0.88 1.00\nO\n0.62 0.91 0.50\nO\n0.70 0.20 0.25\nO\n0.70 0.20 0.75\nO\n0.80 0.70 0.25\nO\n0.80 0.70 0.75\nO\n0.88 0.41 0.50\nO\n0.91 0.38 0.00", + "slices": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 27 - o o 0 26 - o o 0 12 o o o 0 13 o o o 1 26 - o o 1 27 - o + 1 13 o o o 1 12 o o + 2 19 o o o 2 18 o o o 2 20 o - - 2 21 o - o 3 18 o o o 3 19 o o + 3 21 o - o 3 20 o - o 4 13 o o o 4 16 o o o 4 17 o o o 5 19 o o o 5 15 o o - 5 14 o o o 6 12 o o o 6 17 o o - 6 16 o o o 7 14 o o o 7 15 o o o 7 18 o o o 8 21 o o o 8 24 o o o 8 25 o o o 9 23 o o o 9 22 o o + 9 27 o o + 10 25 o o o 10 24 o o + 10 20 o o o 11 22 o o o 11 23 o o o 11 26 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) F[K].F[K].F[K].F[K].[F].[F].[F].[F].[K].[K].[K]\nF (1b) F[K].F[K].[F].[F].[F].[F].[F].[K].[K].[K].[K].[K].[K]", + "composition": "FK", + "cif_symmetrized": "data_KF\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KF\n_chemical_formula_sum 'K1 F1'\n_cell_volume 34.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n F F1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KF\n_chemical_formula_sum 'K1 F1'\n_cell_volume 34.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.0 1.0\n F F0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nF 1 2.8", + "mbid": "mb-log-kvrh-10660", + "atom_sequences": "K F", + "atom_sequences_plusplus": "K F 3.26 3.26 3.26 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nK\n0.00 0.00 0.00\nF\n0.50 0.50 0.50", + "slices": "K F 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nCu (1a) [Ti]1234[Ti@]56[Ti@]73[Ti]389[Ti@]%102[Ti@]21[Ti]1%115[Cu]5%1243[Ti]38%10[Ti@@]2%11[Ti]2%123[Ti@@]61[Ti]7952\nTi (3c) [Ti@]123[Cu@]45[Ti]673[Ti@@]38[Ti]9%102[Cu@]21[Ti]1%114[Ti]4%125[Ti]569%11[Ti]621[Cu@@]3%10[Ti]%1256[Cu@]784", + "composition": "CuTi3", + "cif_symmetrized": "data_Ti3Cu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Cu\n_chemical_formula_sum 'Ti3 Cu1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Cu\n_chemical_formula_sum 'Ti3 Cu1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nCu 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-10673", + "atom_sequences": "Ti Ti Ti Cu", + "atom_sequences_plusplus": "Ti Ti Ti Cu 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Cu 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 2 o o - 0 2 o o o 0 2 o + - 0 2 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nSb (1b) [Mg]1[Mg]=[Mg][Mg]=[Sb]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Sb]2[Mg][Sb]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Sb]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Sb][Mg][Mg][Sb][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", + "composition": "AlMg6Sb", + "cif_symmetrized": "data_Mg6AlSb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.25\n_cell_length_b 6.2\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlSb\n_chemical_formula_sum 'Mg12 Al2 Sb2'\n_cell_volume 356.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Al Al4 2 0.0 0.0 0.84 1.0\n Sb Sb5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlSb\n_chemical_formula_sum 'Mg6 Al1 Sb1'\n_cell_volume 178.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Sb Sb7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.1 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.1 5 30 2 -90\nAl 1 3.1 3 60 4 -71\nSb 6 3.1 4 60 5 0", + "mbid": "mb-log-kvrh-10689", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Sb", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Sb 6.29 6.29 5.25 90 90 120", + "crystal_text_llm": "6.3 6.3 5.2\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nSb\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Al Sb 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "P4/mmm\nHg (2a) [Hg@]123[Pt@]45[Pt]673[Hg@@]38[Pt@@]91[Pt]1%102[Hg@]24[Pt]4%115[Hg]5%1261[Pt]139[Pt]%1025[Hg@@]%111[Pt]784%12\nPt (2d) [Pt]12345[Hg]678[Hg]9%104[Pt@]48[Hg]8%111[Hg]124[Pt@]29[Hg@]41[Hg]138[Pt@]7%11[Hg]356[Pt@@]41[Hg@]%1023", + "composition": "Hg2Pt2", + "cif_symmetrized": "data_HgPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HgPt\n_chemical_formula_sum 'Hg1 Pt1'\n_cell_volume 36.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HgPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPt\n_chemical_formula_sum 'Hg2 Pt2'\n_cell_volume 72.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n Pt Pt0 1 0.5 0.5 0.0 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Hg\nHg 1 3.0\nPt 1 2.9 2 59\nPt 2 2.9 1 59 3 74", + "mbid": "mb-log-kvrh-10691", + "atom_sequences": "Hg Hg Pt Pt", + "atom_sequences_plusplus": "Hg Hg Pt Pt 3.99 4.28 4.28 90 90 90", + "crystal_text_llm": "4.0 4.3 4.3\n90 90 90\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Hg Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P3_121\nCd (3a) [Te][Cd]([Te])([Te])[Te]\nTe (3b) [Cd][Te][Cd].[Cd].[Cd]", + "composition": "Cd3Te3", + "cif_symmetrized": "data_CdTe\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 3 0.0 0.51 0.67 1.0\n Te Te1 3 0.0 0.5 0.17 1.0\n", + "cif_p1": "data_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.0 0.33 1.0\n Cd Cd1 1 0.0 0.51 0.67 1.0\n Cd Cd2 1 0.49 0.49 0.0 1.0\n Te Te3 1 0.5 0.0 0.83 1.0\n Te Te4 1 0.0 0.5 0.17 1.0\n Te Te5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cd\nCd 1 5.4\nCd 1 4.2 2 100\nTe 2 4.4 1 64 3 -164\nTe 3 2.9 1 74 2 -23\nTe 2 2.9 1 23 4 90", + "mbid": "mb-log-kvrh-10693", + "atom_sequences": "Cd Cd Cd Te Te Te", + "atom_sequences_plusplus": "Cd Cd Cd Te Te Te 4.62 4.62 10.5 90 90 120", + "crystal_text_llm": "4.6 4.6 10.5\n90 90 119\nCd\n0.51 0.00 0.33\nCd\n0.00 0.51 0.67\nCd\n0.49 0.49 0.00\nTe\n0.50 0.00 0.83\nTe\n0.00 0.50 0.17\nTe\n0.50 0.50 0.50", + "slices": "Cd Cd Cd Te Te Te 0 4 o - o 0 4 + o o 0 5 o o o 0 5 o - o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o + o 2 3 o + - 2 3 o o - 2 4 o o o 2 4 + o o " + }, + { + "local_env": "R-3c\nB (4c) [S]B([S])[S]\nS (6e) [B]S[B]", + "composition": "B4S6", + "cif_symmetrized": "data_B2S3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 23.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural B2S3\n_chemical_formula_sum 'B12 S18'\n_cell_volume 600.44\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 12 0.0 0.0 0.08 1.0\n S S1 18 0.0 0.67 0.25 1.0\n", + "cif_p1": "data_B2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 8.38\n_cell_angle_alpha 109.01\n_cell_angle_beta 70.99\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2S3\n_chemical_formula_sum 'B4 S6'\n_cell_volume 200.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.58 0.42 0.25 1.0\n B B1 1 0.92 0.08 0.25 1.0\n B B2 1 0.08 0.92 0.75 1.0\n B B3 1 0.42 0.58 0.75 1.0\n S S4 1 0.92 0.42 0.25 1.0\n S S5 1 0.25 0.08 0.25 1.0\n S S6 1 0.58 0.75 0.25 1.0\n S S7 1 0.42 0.25 0.75 1.0\n S S8 1 0.75 0.92 0.75 1.0\n S S9 1 0.08 0.58 0.75 1.0\n", + "zmatrix": "B\nB 1 3.2\nB 1 5.0 2 129\nB 3 3.2 1 51 2 0\nS 2 1.8 1 30 4 -90\nS 1 1.8 5 120 2 0\nS 1 1.8 5 120 6 179\nS 4 1.8 2 57 6 107\nS 4 1.8 8 120 3 -179\nS 4 1.8 3 30 9 -180", + "mbid": "mb-log-kvrh-10694", + "atom_sequences": "B B B B S S S S S S", + "atom_sequences_plusplus": "B B B B S S S S S S 5.46 5.46 8.38 109 70 120", + "crystal_text_llm": "5.5 5.5 8.4\n109 70 119\nB\n0.58 0.42 0.25\nB\n0.92 0.08 0.25\nB\n0.08 0.92 0.75\nB\n0.42 0.58 0.75\nS\n0.92 0.42 0.25\nS\n0.25 0.08 0.25\nS\n0.58 0.75 0.25\nS\n0.42 0.25 0.75\nS\n0.75 0.92 0.75\nS\n0.08 0.58 0.75", + "slices": "B B B B S S S S S S 0 5 o o o 0 6 o o o 0 4 o o o 1 6 o - o 1 4 o o o 1 5 + o o 2 8 - o o 2 9 o o o 2 7 o + o 3 9 o o o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "I4/mmm\nNb (1a) [Ti@@]123[Ti@@]45[Ti]672[Ti@]28[Ti]9%105[Ti@]54[Ti@@]41[Ti]1%113[Ti@@]62[Ti]23%11[Ti]654[Nb]7912[Ti]8%1036\nTi (1b) [Ti]12345[Nb]678[Ti]9%105[Nb]5%113[Ti]349[Nb]491[Ti@]1%12[Nb]%132([Ti@]61[Ti@]85[Ti@@]%119%12)[Ti@@]7%10[Ti@@]34%13\nTi (2d) [Ti]1234[Ti@@]56[Nb@@]71[Ti@]18[Nb@@]96[Ti]6%105[Nb]5%113[Ti@]32[Ti]271[Ti]1465[Ti]4%10%11[Nb@@]32[Ti]8914", + "composition": "NbTi3", + "cif_symmetrized": "data_Ti3Nb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 8.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti3Nb\n_chemical_formula_sum 'Ti6 Nb2'\n_cell_volume 140.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.5 0.25 1.0\n Ti Ti1 2 0.0 0.0 0.5 1.0\n Nb Nb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 5.29\n_cell_angle_alpha 136.1\n_cell_angle_beta 136.1\n_cell_angle_gamma 63.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb\n_chemical_formula_sum 'Ti3 Nb1'\n_cell_volume 70.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Ti Ti1 1 0.25 0.75 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Nb Nb3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 3.0 2 62\nNb 1 3.0 2 62 3 -116", + "mbid": "mb-log-kvrh-10697", + "atom_sequences": "Ti Ti Ti Nb", + "atom_sequences_plusplus": "Ti Ti Ti Nb 5.29 5.29 5.29 136 136 63", + "crystal_text_llm": "5.3 5.3 5.3\n136 136 63\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nNb\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Nb 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nRh (2a) [Se]1[Rh]2[Se][Rh]341([Se]2)[Se][Rh]([Se]3)[Se]4\nSe (2c) [Rh][Rh][Se][Rh][Rh].[Rh][Rh]", + "composition": "Rh2Se2", + "cif_symmetrized": "data_RhSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RhSe\n_chemical_formula_sum 'Rh2 Se2'\n_cell_volume 69.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 2 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_RhSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSe\n_chemical_formula_sum 'Rh2 Se2'\n_cell_volume 69.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh2 1 0.0 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.75 1.0\n Se Se1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Rh\nRh 1 2.8\nSe 1 2.6 2 123\nSe 1 2.6 2 57 3 60", + "mbid": "mb-log-kvrh-10700", + "atom_sequences": "Rh Rh Se Se", + "atom_sequences_plusplus": "Rh Rh Se Se 3.77 3.77 5.67 90 90 120", + "crystal_text_llm": "3.8 3.8 5.7\n90 90 120\nRh\n0.00 0.00 0.50\nRh\n0.00 0.00 0.00\nSe\n0.67 0.33 0.75\nSe\n0.33 0.67 0.25", + "slices": "Rh Rh Se Se 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "R3m\nSe (1a) [Cu][Se][As].[As].[As]\nSe (1a) [Cu][Se][As].[Cu].[Cu]\nAs (1a) [Se][As]([Se])[Se].[Se]\nCu (1a) [Se][Cu]([Se])([Se])[Se]", + "composition": "AsCuSe2", + "cif_symmetrized": "data_CuAsSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 17.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CuAsSe2\n_chemical_formula_sum 'Cu3 As3 Se6'\n_cell_volume 293.44\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.0 0.49 1.0\n As As1 3 0.0 0.0 1.0 1.0\n Se Se2 3 0.0 0.0 0.13 1.0\n Se Se3 3 0.0 0.0 0.63 1.0\n", + "cif_p1": "data_CuAsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 40.24\n_cell_angle_beta 40.24\n_cell_angle_gamma 40.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsSe2\n_chemical_formula_sum 'Cu1 As1 Se2'\n_cell_volume 97.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.49 0.49 1.0\n As As1 1 1.0 1.0 1.0 1.0\n Se Se2 1 0.13 0.13 0.13 1.0\n Se Se3 1 0.63 0.63 0.63 1.0\n", + "zmatrix": "Cu\nAs 1 8.8\nSe 1 6.3 2 180\nSe 1 2.4 2 0 3 -90", + "mbid": "mb-log-kvrh-10701", + "atom_sequences": "Cu As Se Se", + "atom_sequences_plusplus": "Cu As Se Se 6.38 6.38 6.38 40 40 40", + "crystal_text_llm": "6.4 6.4 6.4\n40 40 40\nCu\n0.49 0.49 0.49\nAs\n1.00 1.00 1.00\nSe\n0.13 0.13 0.13\nSe\n0.63 0.63 0.63", + "slices": "Cu As Se Se 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 + + + " + }, + { + "local_env": "P6_3/mmc\nFe (2d) [Al]1234[Al]567[Al]891[Fe]1%1045[Al]45%11[Al@@]%122[Al@@]34[Al@]27[Al@]36[Al@]48[Al@]9%12[Al]154[Al]%10%1123\nAl (6h) [Al]12345[Fe]678[Al]9%103[Al]3%112[Fe]2%121[Al@]1%13[Al@@]6([Al@]67[Fe]5%10%11[Al@]216)[Al@@]18[Fe]493[Al@@]%12%131", + "composition": "Al6Fe2", + "cif_symmetrized": "data_Al3Fe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Al3Fe\n_chemical_formula_sum 'Al6 Fe2'\n_cell_volume 109.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.17 0.34 0.25 1.0\n Fe Fe1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Al3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.38\n_cell_length_c 4.37\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3Fe\n_chemical_formula_sum 'Al6 Fe2'\n_cell_volume 109.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.17 0.34 0.25 1.0\n Al Al1 1 0.66 0.83 0.25 1.0\n Al Al2 1 0.17 0.83 0.25 1.0\n Al Al3 1 0.83 0.66 0.75 1.0\n Al Al4 1 0.34 0.17 0.75 1.0\n Al Al5 1 0.83 0.17 0.75 1.0\n Fe Fe6 1 0.33 0.67 0.75 1.0\n Fe Fe7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Al\nAl 1 2.6\nAl 2 2.6 1 60\nAl 2 2.7 1 90 3 126\nAl 4 2.6 1 46 2 180\nAl 5 2.6 4 60 1 126\nFe 1 2.7 2 61 3 -71\nFe 4 2.7 5 61 6 71", + "mbid": "mb-log-kvrh-10725", + "atom_sequences": "Al Al Al Al Al Al Fe Fe", + "atom_sequences_plusplus": "Al Al Al Al Al Al Fe Fe 5.37 5.38 4.37 90 89 120", + "crystal_text_llm": "5.4 5.4 4.4\n90 89 120\nAl\n0.17 0.34 0.25\nAl\n0.66 0.83 0.25\nAl\n0.17 0.83 0.25\nAl\n0.83 0.66 0.75\nAl\n0.34 0.17 0.75\nAl\n0.83 0.17 0.75\nFe\n0.33 0.67 0.75\nFe\n0.67 0.33 0.25", + "slices": "Al Al Al Al Al Al Fe Fe 0 7 - o o 0 7 o o o 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 6 o o - 0 6 o o o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 5 - o o 4 5 o o o 4 6 o o o 4 6 o - o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P-3m1\nN (1a) [Ta]1[Ta]2[Ta]3[N]42[Ta]1[Ta]4[Ta]3\nTa (2d) [N][Ta]12([N])([N])[Ta]3[Ta]1[Ta]23", + "composition": "NTa2", + "cif_symmetrized": "data_Ta2N\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.33 0.67 0.25 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ta2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.02\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.33 0.67 0.25 1.0\n Ta Ta1 1 0.67 0.33 0.75 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 3.0\nN 1 2.2 2 102", + "mbid": "mb-log-kvrh-10727", + "atom_sequences": "Ta Ta N", + "atom_sequences_plusplus": "Ta Ta N 3.11 3.11 4.87 90 90 120", + "crystal_text_llm": "3.1 3.1 4.9\n89 90 120\nTa\n0.33 0.67 0.25\nTa\n0.67 0.33 0.75\nN\n0.00 0.00 0.00", + "slices": "Ta Ta N 0 2 o o o 0 2 o + o 0 2 + + o 1 2 o o + 1 2 + o + 1 2 + + + " + }, + { + "local_env": "Pm-3m\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3", + "cif_symmetrized": "data_IrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural IrO3\n_chemical_formula_sum 'Ir1 O3'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.5 0.5 0.5 1.0\n O O1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_IrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrO3\n_chemical_formula_sum 'Ir1 O3'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ir\nO 1 1.9\nO 1 1.9 2 90\nO 1 1.9 3 90 2 90", + "mbid": "mb-log-kvrh-10730", + "atom_sequences": "Ir O O O", + "atom_sequences_plusplus": "Ir O O O 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nIr\n0.50 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50", + "slices": "Ir O O O 0 3 o o o 0 3 o - o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 o o + " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Sb]1[Mg][Mg][Mg]1.[Mg][Sb][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Zn][Mg][Mg][Mg]1.[Mg][Zn][Mg]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Sb][Mg][Zn][Mg][Sb][Mg]\nSb (1b) [Zn][Mg][Sb]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Sb]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Sb].[Zn].[Zn]\nMg (2e) [Zn]1[Mg][Sb][Mg]1.[Mg][Mg][Mg][Sb]([Mg][Mg][Mg])[Mg].[Zn]", + "composition": "Mg6SbZn", + "cif_symmetrized": "data_Mg6ZnSb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.19\n_cell_length_b 6.47\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnSb\n_chemical_formula_sum 'Mg12 Zn2 Sb2'\n_cell_volume 354.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Zn Zn4 2 0.5 0.0 0.17 1.0\n Sb Sb5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19\n_cell_length_b 6.47\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnSb\n_chemical_formula_sum 'Mg6 Zn1 Sb1'\n_cell_volume 177.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Sb Sb7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 -180\nMg 3 3.2 1 61 4 -127\nMg 3 3.1 4 59 1 55\nZn 2 3.1 1 59 3 -55\nSb 2 3.1 4 62 7 73", + "mbid": "mb-log-kvrh-10731", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Sb", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Sb 6.19 6.47 5.19 90 90 121", + "crystal_text_llm": "6.2 6.5 5.2\n90 90 121\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.16 0.33 0.25\nSb\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zn Sb 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "Amm2\nZn (1a) [Cu]1[Mg][Mg]1.[Cu]1[Mg][Mg]1.[Mg][Zn]1([Mg])[Mg][Mg]1.[Mg][Mg]\nMg (1a) [Mg][Zn@]12[Mg][Mg][Mg][Zn@@]([Mg]2)([Mg][Mg][Mg]1)[Mg].[Mg][Mg]\nCu (1b) [Cu]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg]\nMg (1b) [Mg][Cu]123[Mg][Mg][Mg][Cu]([Mg]3)([Mg][Mg]2)([Mg][Mg][Mg]1)[Mg]\nMg (2d) [Mg][Zn]1[Mg][Mg]1.[Cu][Mg][Mg][Mg][Zn]1[Mg][Mg]1.[Mg][Cu]\nMg (2e) [Mg][Cu]1[Mg][Mg]1.[Zn][Mg][Mg][Mg][Cu]1[Mg][Mg]1.[Mg][Zn]", + "composition": "CuMg6Zn", + "cif_symmetrized": "data_Mg6ZnCu\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.94\n_cell_length_b 6.0\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnCu\n_chemical_formula_sum 'Mg12 Zn2 Cu2'\n_cell_volume 312.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.59 1.0\n Mg Mg1 4 0.5 0.24 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zn Zn4 2 0.0 0.0 0.83 1.0\n Cu Cu5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 6.07\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnCu\n_chemical_formula_sum 'Mg6 Zn1 Cu1'\n_cell_volume 156.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.85 0.25 1.0\n Mg Mg1 1 0.65 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.17 0.33 0.25 1.0\n Cu Cu7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 2 3.0 1 30\nMg 3 3.0 1 61 2 -69\nMg 2 3.1 3 120 4 -58\nMg 4 3.0 3 60 2 56\nZn 2 2.9 3 61 4 55\nCu 2 3.0 4 45 6 89", + "mbid": "mb-log-kvrh-10737", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Cu 6.07 6.07 4.94 90 90 120", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 120\nMg\n0.17 0.85 0.25\nMg\n0.65 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.17 0.33 0.25\nCu\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Zn Cu 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 6 o + o 0 6 o o o 0 3 o o - 0 3 o o o 0 7 o + - 0 7 o + o 1 7 o o - 1 7 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "Imm2\nO (1a) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nO (1b) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nNi (1b) [O][Ni]([O])([O])[O]\nO (2d) O1[Nd]2O[Nd@]34O[Nd]1O[Nd@](O2)(O3)O4\nNd (2d) [O][Nd]([O])([O])([O])([O])[O].[O].[O]", + "composition": "Nd2NiO4", + "cif_symmetrized": "data_Nd2NiO4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.96\n_cell_length_b 4.07\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Nd2NiO4\n_chemical_formula_sum 'Nd4 Ni2 O8'\n_cell_volume 196.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.0 0.35 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n O O3 2 0.0 0.5 0.0 1.0\n O O4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Nd2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 6.72\n_cell_length_c 4.07\n_cell_angle_alpha 72.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2NiO4\n_chemical_formula_sum 'Nd2 Ni1 O4'\n_cell_volume 98.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.65 0.3 0.35 1.0\n Nd Nd1 1 0.35 0.7 0.65 1.0\n Ni Ni2 1 1.0 0.0 1.0 1.0\n O O3 1 0.5 0.0 1.0 1.0\n O O4 1 0.75 0.5 0.75 1.0\n O O5 1 1.0 0.0 0.5 1.0\n O O6 1 0.25 0.51 0.25 1.0\n", + "zmatrix": "Nd\nNd 1 3.7\nNi 1 3.4 2 110\nO 3 2.0 1 54 2 64\nO 2 2.3 1 37 4 57\nO 3 2.0 1 53 4 123\nO 1 2.3 2 37 5 180", + "mbid": "mb-log-kvrh-10740", + "atom_sequences": "Nd Nd Ni O O O O", + "atom_sequences_plusplus": "Nd Nd Ni O O O O 3.96 6.72 4.07 72 90 107", + "crystal_text_llm": "4.0 6.7 4.1\n72 89 107\nNd\n0.65 0.30 0.35\nNd\n0.35 0.70 0.65\nNi\n1.00 0.00 1.00\nO\n0.50 0.00 1.00\nO\n0.75 0.50 0.75\nO\n1.00 0.00 0.50\nO\n0.25 0.51 0.25", + "slices": "Nd Nd Ni O O O O 0 3 o o - 0 3 o o o 0 5 - o o 0 5 o o o 0 6 o o o 0 6 + o o 0 4 o o - 0 4 o o o 1 6 o o o 1 6 o o + 1 4 - o o 1 4 o o o 1 5 - + o 1 5 o + o 1 3 o + - 1 3 o + o 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o o 4 6 o o o 4 6 o o + 4 6 + o o 4 6 + o + " + }, + { + "local_env": "I4_1/amd\nY (2a) [Ge]1[Ge][Ge]2[Y]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Y][Ge@@]12[Ge][Y]3[Ge@@]42[Y]2[Ge]1[Y@@]342", + "composition": "Ge4Y2", + "cif_symmetrized": "data_YGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 16.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural YGe2\n_chemical_formula_sum 'Y4 Ge8'\n_cell_volume 265.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.0 0.0 1.0\n Ge Ge1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_YGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 8.79\n_cell_angle_alpha 103.13\n_cell_angle_beta 103.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe2\n_chemical_formula_sum 'Y2 Ge4'\n_cell_volume 132.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.88 0.62 0.25 1.0\n Y Y5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Y\nY 1 6.1\nGe 2 3.1 1 70\nGe 1 3.1 2 24 3 152\nGe 4 2.5 3 26 2 122\nGe 4 2.6 1 65 5 145", + "mbid": "mb-log-kvrh-10741", + "atom_sequences": "Y Y Ge Ge Ge Ge", + "atom_sequences_plusplus": "Y Y Ge Ge Ge Ge 4.0 4.0 8.79 103 103 90", + "crystal_text_llm": "4.0 4.0 8.8\n103 103 89\nY\n0.88 0.62 0.25\nY\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Y Y Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P6_3/mmc\nV (2a) [N][V]([N])([N])([N])([N])[N]\nN (2c) [V]12[V]3[V@@]45[V@@]62[V@@]21[V@@]34[N@]562", + "composition": "N2V2", + "cif_symmetrized": "data_VN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VN\n_chemical_formula_sum 'V2 N2'\n_cell_volume 34.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n N N1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_VN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VN\n_chemical_formula_sum 'V2 N2'\n_cell_volume 34.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n N N2 1 0.33 0.67 0.25 1.0\n N N3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "V\nV 1 2.7\nN 1 2.1 2 50\nN 1 2.1 3 97 2 138", + "mbid": "mb-log-kvrh-10742", + "atom_sequences": "V V N N", + "atom_sequences_plusplus": "V V N N 2.75 2.75 5.31 90 90 120", + "crystal_text_llm": "2.8 2.8 5.3\n90 90 119\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nN\n0.33 0.67 0.25\nN\n0.67 0.33 0.75", + "slices": "V V N N 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 - o - 1 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nTi (3c) [O][Ti]([O])([O])[O]\nO (3d) [Ti]1[Ti][Ti]2[Ti]1O2", + "composition": "O3Ti3", + "cif_symmetrized": "data_TiO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti3 O3'\n_cell_volume 68.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n O O1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti3 O3'\n_cell_volume 68.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nO 1 2.0 2 45 3 125\nO 1 2.0 3 45 4 -90\nO 2 2.0 3 45 4 90", + "mbid": "mb-log-kvrh-10744", + "atom_sequences": "Ti Ti Ti O O O", + "atom_sequences_plusplus": "Ti Ti Ti O O O 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ti Ti Ti O O O 0 3 o o o 0 3 o + o 0 4 o o o 0 4 o o + 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o " + }, + { + "local_env": "P4/mmm\nGd (1a) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nCl (1b) [Te]1O[Te]O[Te]O[Te]O1.[Te]1O[Te]O[Te]O[Te]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nO (1c) [O][Gd]1([O])O[Te]O[Gd]O[Te]O1.[O][Gd][O].[O].[Gd]\nTe (2h) [O][Te][O].[O].[O].[O]\nO (4i) [Gd][Gd]1O[Te]O[Te]O1", + "composition": "ClGdO5Te2", + "cif_symmetrized": "data_GdTe2ClO5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GdTe2ClO5\n_chemical_formula_sum 'Gd1 Te2 Cl1 O5'\n_cell_volume 132.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.5 0.5 0.26 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.18 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_GdTe2ClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdTe2ClO5\n_chemical_formula_sum 'Gd1 Te2 Cl1 O5'\n_cell_volume 132.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd3 1 0.0 0.0 1.0 1.0\n Te Te1 1 0.5 0.5 0.74 1.0\n Te Te4 1 0.5 0.5 0.26 1.0\n Cl Cl7 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.18 1.0\n O O2 1 0.0 0.5 0.18 1.0\n O O5 1 0.0 0.5 0.82 1.0\n O O6 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.82 1.0\n", + "zmatrix": "Gd\nTe 1 3.6\nTe 2 4.1 1 128\nCl 2 3.5 3 53 1 0\nO 3 2.1 4 70 2 134\nO 3 2.1 5 84 4 -70\nO 2 2.1 1 44 4 76\nO 3 2.2 6 71 5 72\nO 2 2.1 1 44 7 -152", + "mbid": "mb-log-kvrh-10748", + "atom_sequences": "Gd Te Te Cl O O O O O", + "atom_sequences_plusplus": "Gd Te Te Cl O O O O O 3.94 3.94 8.54 90 90 90", + "crystal_text_llm": "3.9 3.9 8.5\n90 90 90\nGd\n0.00 0.00 1.00\nTe\n0.50 0.50 0.74\nTe\n0.50 0.50 0.26\nCl\n0.00 0.00 0.50\nO\n0.50 0.00 0.18\nO\n0.00 0.50 0.18\nO\n0.00 0.50 0.82\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.82", + "slices": "Gd Te Te Cl O O O O O 0 7 - - + 0 7 - o + 0 7 o - + 0 7 o o + 0 8 - o o 0 8 o o o 0 4 - o + 0 4 o o + 0 6 o - o 0 6 o o o 0 5 o - + 0 5 o o + 1 6 o o o 1 6 + o o 1 8 o o o 1 8 o + o 1 7 o o + 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 2 7 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 4 - o o 3 4 o o o 3 8 - o o 3 8 o o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o 3 6 o - o 3 6 o o o 4 7 o - o 4 7 o o o 5 7 - o o 5 7 o o o 6 7 - o + 6 7 o o + 7 8 o o - 7 8 o + - " + }, + { + "local_env": "P-6m2\nZr (1c) [Y]1234[Y]567[Y]891[Zr]1%1045[Y]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Y]154[Y]%10%1123\nY (1f) [Zr]1234[Zr]567[Zr]891[Y]1%1045[Zr]45%11[Y@@]%122[Y@@]34[Y@]27[Y@]36[Y@]48[Y@]9%12[Zr]154[Zr]%10%1123", + "composition": "YZr", + "cif_symmetrized": "data_YZr\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural YZr\n_chemical_formula_sum 'Y1 Zr1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.67 0.33 0.5 1.0\n Zr Zr1 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZr\n_chemical_formula_sum 'Y1 Zr1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Y\nZr 1 3.3", + "mbid": "mb-log-kvrh-10754", + "atom_sequences": "Y Zr", + "atom_sequences_plusplus": "Y Zr 3.42 3.42 5.4 90 90 120", + "crystal_text_llm": "3.4 3.4 5.4\n89 90 119\nY\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", + "slices": "Y Zr 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pnnm\nRu (2a) [N][Ru]([N])([N])([N])([N])[N]\nN (4g) [N][N]", + "composition": "N4Ru2", + "cif_symmetrized": "data_RuN2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.11\n_cell_length_b 4.93\n_cell_length_c 2.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural RuN2\n_chemical_formula_sum 'Ru2 N4'\n_cell_volume 55.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 2 0.0 0.0 0.0 1.0\n N N1 4 0.12 0.41 0.0 1.0\n", + "cif_p1": "data_RuN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.72\n_cell_length_b 4.11\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuN2\n_chemical_formula_sum 'Ru2 N4'\n_cell_volume 55.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.38 0.91 1.0\n N N3 1 0.0 0.12 0.41 1.0\n N N4 1 0.5 0.62 0.09 1.0\n N N5 1 0.0 0.88 0.59 1.0\n", + "zmatrix": "Ru\nRu 1 3.5\nN 2 2.1 1 123\nN 1 2.1 2 34 3 23\nN 2 2.1 4 88 1 19\nN 2 2.1 3 88 5 -85", + "mbid": "mb-log-kvrh-10757", + "atom_sequences": "Ru Ru N N N N", + "atom_sequences_plusplus": "Ru Ru N N N N 2.72 4.11 4.93 90 90 90", + "crystal_text_llm": "2.7 4.1 4.9\n90 90 90\nRu\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.38 0.91\nN\n0.00 0.12 0.41\nN\n0.50 0.62 0.09\nN\n0.00 0.88 0.59", + "slices": "Ru Ru N N N N 0 4 - - o 0 4 o - o 0 2 - o - 0 2 o o - 0 5 o - - 0 3 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 5 + o o 1 2 o o o 1 4 o o o 2 4 o o + 3 5 o - o " + }, + { + "local_env": "C2/m\nFe (1a) [S][Fe]([S])([S])([S])([S])[S]\nLi (1c) [S][Fe]([S])[S].[Li]S[Fe]([S])[S]\nS (2i) [Li]S([Fe])([Fe])([Fe])([Li])[Li]", + "composition": "FeLiS2", + "cif_symmetrized": "data_LiFeS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.41\n_cell_length_b 3.41\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiFeS2\n_chemical_formula_sum 'Li1 Fe1 S2'\n_cell_volume 57.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n S S2 2 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_LiFeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.4\n_cell_length_c 5.73\n_cell_angle_alpha 89.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeS2\n_chemical_formula_sum 'Li1 Fe1 S2'\n_cell_volume 57.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n S S2 1 0.33 0.67 0.21 1.0\n S S3 1 0.67 0.33 0.79 1.0\n", + "zmatrix": "Li\nFe 1 4.5\nS 2 2.3 1 70\nS 1 2.6 3 63 2 -131", + "mbid": "mb-log-kvrh-10758", + "atom_sequences": "Li Fe S S", + "atom_sequences_plusplus": "Li Fe S S 3.42 3.4 5.73 89 90 120", + "crystal_text_llm": "3.4 3.4 5.7\n89 90 120\nLi\n1.00 0.00 0.50\nFe\n0.00 0.00 0.00\nS\n0.33 0.67 0.21\nS\n0.67 0.33 0.79", + "slices": "Li Fe S S 0 2 o - o 0 2 + o o 0 2 + - o 0 3 o - o 0 3 o o o 0 3 + o o 0 1 + o o 0 1 + o + 1 3 - - - 1 3 - o - 1 3 o o - 1 2 - - o 1 2 o o o 1 2 o - o " + }, + { + "local_env": "Pm-3m\nV (1a) [V@@]123[Co]456[Co]781[V@@]14[Co@]49[V@]%108[Co]8%11%122[Co]2%13%143[V@]35[Co]5%15%16%14[V]6782[Co]%10%12%15([V@@]%11%135)[V@]9%16[Co@@]143\nCo (1b) [Co@@]123[V@]45[V@]61[Co@]14[V]4789[Co@@]%106[V]6%112[V]2%123[Co@]35[V]5%1317[Co]14%11%12[V]4735[Co@]62[V]8%1014[Co@@]9%137", + "composition": "CoV", + "cif_symmetrized": "data_VCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 2.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VCo\n_chemical_formula_sum 'V1 Co1'\n_cell_volume 24.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_VCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 2.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo\n_chemical_formula_sum 'V1 Co1'\n_cell_volume 24.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "V\nCo 1 2.5", + "mbid": "mb-log-kvrh-10759", + "atom_sequences": "V Co", + "atom_sequences_plusplus": "V Co 2.9 2.9 2.9 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "V Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nO (1a) [Ag]1[Ag][Ag]1O[Ag]1[Ag][Ag]1\nAg (2d) [O][Ag]12([O])([O])[Ag]3[Ag]1[Ag]23", + "composition": "Ag2O", + "cif_symmetrized": "data_Ag2O\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ag2O\n_chemical_formula_sum 'Ag2 O1'\n_cell_volume 44.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.33 0.67 0.29 1.0\n O O1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2O\n_chemical_formula_sum 'Ag2 O1'\n_cell_volume 44.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.33 0.67 0.29 1.0\n Ag Ag2 1 0.67 0.33 0.71 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.8\nO 1 2.3 2 101", + "mbid": "mb-log-kvrh-10761", + "atom_sequences": "Ag Ag O", + "atom_sequences_plusplus": "Ag Ag O 3.22 3.22 4.99 90 90 120", + "crystal_text_llm": "3.2 3.2 5.0\n90 90 120\nAg\n0.33 0.67 0.29\nAg\n0.67 0.33 0.71\nO\n0.00 0.00 0.00", + "slices": "Ag Ag O 0 1 - o o 0 1 o o o 0 1 o + o 0 2 o + o 0 2 o o o 0 2 + + o 1 2 o o + 1 2 + o + 1 2 + + + " + }, + { + "local_env": "Pm-3m\nAu (1a) [Ti]1234[Ti@@]56[Au@]71[Ti]1894[Au@]43[Ti]3%10%11%12[Au@@]25[Ti]25%133[Au@@]36[Ti]671[Au@]18[Ti]784%10[Au]9%1126[Ti]5317[Au@@]%12%138\nTi (1b) [Au]12[Ti@]34[Au]5[Ti@@]61[Au@@]17[Ti@]85[Au@@]53[Ti]39%101[Au@@]14[Ti@@]42[Au@@]63[Ti@@]27[Au@@]94[Ti@]51[Au@]8%102", + "composition": "AuTi", + "cif_symmetrized": "data_TiAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiAu\n_chemical_formula_sum 'Ti1 Au1'\n_cell_volume 35.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAu\n_chemical_formula_sum 'Ti1 Au1'\n_cell_volume 35.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nAu 1 2.8", + "mbid": "mb-log-kvrh-10773", + "atom_sequences": "Ti Au", + "atom_sequences_plusplus": "Ti Au 3.28 3.28 3.28 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nTi\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Ti Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R-3m\nCo (1a) [S][Co]([S])([S])([S])([S])[S]\nS (2c) [Co][S]([Co])[Co]", + "composition": "CoS2", + "cif_symmetrized": "data_CoS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 21.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoS2\n_chemical_formula_sum 'Co3 S6'\n_cell_volume 190.04\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_CoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.34\n_cell_length_b 7.34\n_cell_length_c 7.34\n_cell_angle_alpha 25.27\n_cell_angle_beta 25.27\n_cell_angle_gamma 25.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoS2\n_chemical_formula_sum 'Co1 S2'\n_cell_volume 63.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "Co\nS 1 12.9\nS 2 4.6 1 0", + "mbid": "mb-log-kvrh-10777", + "atom_sequences": "Co S S", + "atom_sequences_plusplus": "Co S S 7.34 7.34 7.34 25 25 25", + "crystal_text_llm": "7.3 7.3 7.3\n25 25 25\nCo\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", + "slices": "Co S S 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - " + }, + { + "local_env": "Pm-3m\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (3c) [Al]O[Al]", + "composition": "AlBiO3", + "cif_symmetrized": "data_AlBiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 54.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 54.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.5 0.5 0.5 1.0\n Bi Bi4 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nBi 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", + "mbid": "mb-log-kvrh-10797", + "atom_sequences": "Al Bi O O O", + "atom_sequences_plusplus": "Al Bi O O O 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Al Bi O O O 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "C222_1\nAu (2a) [O][Au](F)(F)[O]\nF (2b) [O][Au](F)F.[O][Au]F\nO (4c) [O][O]", + "composition": "Au2F2O4", + "cif_symmetrized": "data_AuO2F\n_symmetry_space_group_name_H-M C222_1\n_cell_length_a 6.93\n_cell_length_b 8.55\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 20\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au4 O8 F4'\n_cell_volume 257.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 'x, -y, -z'\n 4 '-x, y, -z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 4 0.22 0.5 0.5 1.0\n O O1 8 0.09 0.12 0.72 1.0\n F F2 4 0.0 0.38 0.25 1.0\n", + "cif_p1": "data_AuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 101.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au2 O4 F2'\n_cell_volume 128.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.0 0.72 0.72 1.0\n Au Au1 1 0.5 0.28 0.28 1.0\n O O2 1 0.72 0.03 0.78 1.0\n O O3 1 0.22 0.97 0.22 1.0\n O O4 1 0.28 0.78 0.03 1.0\n O O5 1 0.78 0.22 0.97 1.0\n F F6 1 0.75 0.62 0.38 1.0\n F F7 1 0.25 0.38 0.62 1.0\n", + "zmatrix": "Au\nAu 1 3.8\nO 2 3.5 1 87\nO 1 3.5 2 68 3 154\nO 4 1.3 2 54 1 -152\nO 3 1.3 2 108 1 -46\nF 2 2.1 5 61 4 -57\nF 2 2.1 1 27 7 119", + "mbid": "mb-log-kvrh-10802", + "atom_sequences": "Au Au O O O O F F", + "atom_sequences_plusplus": "Au Au O O O O F F 4.35 5.5 5.5 101 90 90", + "crystal_text_llm": "4.3 5.5 5.5\n101 90 90\nAu\n0.00 0.72 0.72\nAu\n0.50 0.28 0.28\nO\n0.72 0.03 0.78\nO\n0.22 0.97 0.22\nO\n0.28 0.78 0.03\nO\n0.78 0.22 0.97\nF\n0.75 0.62 0.38\nF\n0.25 0.38 0.62", + "slices": "Au Au O O O O F F 0 6 - o o 0 2 - + o 0 7 o o o 0 4 o o + 1 3 o - o 1 7 o o o 1 5 o o - 1 6 o o o 2 5 o o o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nPt (1a) [Zr@@]123[Zr@]45[Zr@@]63[Zr]378[Zr@]92[Zr@]21[Zr@@]14[Zr]4%105[Zr]567[Pt]6784[Zr]421[Zr]396[Zr]%10574\nZr (3c) [Pt@]123[Zr@]45[Zr@@]61[Zr@@]17[Zr@@]84[Pt]495[Zr]5%103[Zr@]32[Pt]261[Zr]163[Zr]345[Zr]9%1021[Pt]7863", + "composition": "PtZr3", + "cif_symmetrized": "data_Zr3Pt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Zr3Pt\n_chemical_formula_sum 'Zr3 Pt1'\n_cell_volume 82.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pt\n_chemical_formula_sum 'Zr3 Pt1'\n_cell_volume 82.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Zr Zr2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.1\nZr 1 3.1 2 60\nPt 1 3.1 2 60 3 71", + "mbid": "mb-log-kvrh-10806", + "atom_sequences": "Zr Zr Zr Pt", + "atom_sequences_plusplus": "Zr Zr Zr Pt 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nZr\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Pt 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]12[Mn@@]34[Mn]5[Mn]6789%102[Sb]3[Mn@]25[Mn]9[Mn@]3([Mn]7[Mn@@]1([Sb]46)[Sb]83)[Sb]%102\nSb (2c) [Mn]1[Mn]234[Mn]51[Mn][Mn]165[Sb]3[Mn]41([Mn]2)[Mn]6.[Mn]\nMn (2c) [Sb][Mn]123456[Sb]7[Mn]894[Mn]43([Sb]1[Mn]154[Sb]2[Mn]6781)[Sb]9", + "composition": "Mn4Sb2", + "cif_symmetrized": "data_Mn2Sb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Mn2Sb\n_chemical_formula_sum 'Mn4 Sb2'\n_cell_volume 99.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Mn Mn1 2 0.0 0.5 0.71 1.0\n Sb Sb2 2 0.0 0.5 0.28 1.0\n", + "cif_p1": "data_Mn2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2Sb\n_chemical_formula_sum 'Mn4 Sb2'\n_cell_volume 99.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.5 0.0 0.29 1.0\n Mn Mn3 1 0.0 0.5 0.71 1.0\n Sb Sb4 1 0.5 0.0 0.72 1.0\n Sb Sb5 1 0.0 0.5 0.28 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.7 2 59\nMn 3 3.9 1 96 2 -94\nSb 3 2.7 4 46 1 149\nSb 1 2.7 2 59 4 -20", + "mbid": "mb-log-kvrh-10810", + "atom_sequences": "Mn Mn Mn Mn Sb Sb", + "atom_sequences_plusplus": "Mn Mn Mn Mn Sb Sb 3.93 3.93 6.43 90 90 90", + "crystal_text_llm": "3.9 3.9 6.4\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.29\nMn\n0.00 0.50 0.71\nSb\n0.50 0.00 0.72\nSb\n0.00 0.50 0.28", + "slices": "Mn Mn Mn Mn Sb Sb 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o - 0 3 + o - 0 5 o o o 0 5 + o o 0 4 o o - 0 4 o + - 0 2 o o o 0 2 o + o 1 4 - o - 1 4 o o - 1 2 - o o 1 2 o o o 1 3 o - - 1 3 o o - 1 5 o - o 1 5 o o o 2 5 o - o 2 5 o o o 2 5 + - o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 5 o o o " + }, + { + "local_env": "P-42c\nCu (2a) [Se]1[Cu]2[Cu]341([Se]2)[Se][Cu]4[Se]3\nCu (2e) [Fe]1[Se][Fe]2[Se][Fe][Se][Fe]([Se]1)[Cu]2.[Cu].[Cu]\nFe (4m) [Se]1[Cu]2[Fe]341([Se]2)[Se][Cu]4[Se]3\nSe (8n) [Cu][Cu]1[Fe][Se][Fe]1", + "composition": "Cu4Fe4Se8", + "cif_symmetrized": "data_FeCuSe2\n_symmetry_space_group_name_H-M P-42m\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 111\n_chemical_formula_structural FeCuSe2\n_chemical_formula_sum 'Fe2 Cu2 Se4'\n_cell_volume 167.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.5 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Se Se3 4 0.26 0.26 0.75 1.0\n", + "cif_p1": "data_FeCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuSe2\n_chemical_formula_sum 'Fe4 Cu4 Se8'\n_cell_volume 335.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.0 0.5 1.0 1.0\n Fe Fe5 1 0.5 0.0 0.0 1.0\n Fe Fe6 1 0.0 0.5 0.5 1.0\n Fe Fe7 1 0.5 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.25 1.0\n Cu Cu3 1 0.0 0.0 0.75 1.0\n Se Se8 1 0.26 0.26 0.13 1.0\n Se Se9 1 0.26 0.74 0.87 1.0\n Se Se10 1 0.74 0.26 0.87 1.0\n Se Se11 1 0.26 0.74 0.37 1.0\n Se Se12 1 0.74 0.26 0.37 1.0\n Se Se13 1 0.74 0.74 0.13 1.0\n Se Se14 1 0.74 0.74 0.63 1.0\n Se Se15 1 0.26 0.26 0.63 1.0\n", + "zmatrix": "Fe\nFe 1 11.9\nFe 1 5.6 2 19\nFe 3 3.9 2 55 1 0\nCu 2 2.7 4 90 3 -45\nCu 3 2.7 4 45 5 71\nCu 5 2.8 6 0 2 0\nCu 6 2.8 1 26 3 180\nSe 2 2.4 7 37 5 92\nSe 1 2.4 8 88 3 -37\nSe 10 3.7 1 92 8 -60\nSe 3 2.4 9 55 4 106\nSe 4 2.4 12 55 9 72\nSe 9 3.7 13 61 12 72\nSe 10 3.8 11 61 12 -34\nSe 3 2.4 4 37 8 38", + "mbid": "mb-log-kvrh-10813", + "atom_sequences": "Fe Fe Fe Fe Cu Cu Cu Cu Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Fe Fe Fe Fe Cu Cu Cu Cu Se Se Se Se Se Se Se Se 5.46 5.46 11.23 90 90 90", + "crystal_text_llm": "5.5 5.5 11.2\n90 90 90\nFe\n0.00 0.50 1.00\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.00 0.25\nCu\n0.00 0.00 0.75\nSe\n0.26 0.26 0.13\nSe\n0.26 0.74 0.87\nSe\n0.74 0.26 0.87\nSe\n0.26 0.74 0.37\nSe\n0.74 0.26 0.37\nSe\n0.74 0.74 0.13\nSe\n0.74 0.74 0.63\nSe\n0.26 0.26 0.63", + "slices": "Cu Cu Fe Fe Se Se Se Se 0 7 - - o 0 6 - o - 0 3 - o o 0 3 o o o 0 5 o - - 0 2 o - - 0 2 o o - 0 1 o o - 0 1 o o o 0 4 o o o 1 7 - - o 1 6 - o o 1 5 o - o 1 4 o o o 2 6 - o o 2 7 - o + 2 4 o o + 2 5 o o o 3 5 o - - 3 4 o o o 3 7 o - o 3 6 o o - " + }, + { + "local_env": "Pm-3m\nCe (1a) [Ce][Te][Ce][Te][Ce@]12[Te][Ce][Te][Ce@]([Te]1)([Te]2)[Te][Ce][Te][Ce]\nTe (1b) [Te]1[Ce@@]23[Ce]4[Te][Ce]5674[Ce@]43[Te][Ce@@]31[Ce@]12[Te][Ce]241([Ce]53([Te]6)[Te]2)[Te]7", + "composition": "CeTe", + "cif_symmetrized": "data_CeTe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeTe\n_chemical_formula_sum 'Ce1 Te1'\n_cell_volume 57.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeTe\n_chemical_formula_sum 'Ce1 Te1'\n_cell_volume 57.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nTe 1 3.3", + "mbid": "mb-log-kvrh-10816", + "atom_sequences": "Ce Te", + "atom_sequences_plusplus": "Ce Te 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nCe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50", + "slices": "Ce Te 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Amm2\nZr (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ti][Zr]1([Ti])[Mg][Mg]1.[Mg].[Mg]\nMg (1a) [Mg][Zr]1[Mg][Mg][Mg][Mg][Zr]([Mg][Mg][Mg][Mg][Mg]1)[Mg]\nTi (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Zr][Ti]1([Zr])[Mg][Mg]1.[Mg].[Mg]\nMg (1b) [Mg][Ti]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Ti]1[Mg][Mg][Mg]1\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Zr][Mg][Mg][Mg][Mg][Mg][Zr]([Ti])[Ti]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti]1[Mg][Mg][Mg]1.[Zr][Ti]1[Mg][Zr]1", + "composition": "Mg6TiZr", + "cif_symmetrized": "data_Mg6ZrTi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.0\n_cell_length_b 6.31\n_cell_length_c 11.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZrTi\n_chemical_formula_sum 'Mg12 Zr2 Ti2'\n_cell_volume 352.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.58 1.0\n Mg Mg1 4 0.5 0.24 0.92 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zr Zr4 2 0.0 0.0 0.82 1.0\n Ti Ti5 2 0.5 0.0 0.68 1.0\n", + "cif_p1": "data_Mg6ZrTi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZrTi\n_chemical_formula_sum 'Mg6 Zr1 Ti1'\n_cell_volume 176.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.18 0.84 0.25 1.0\n Mg Mg1 1 0.66 0.32 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zr Zr6 1 0.18 0.32 0.25 1.0\n Ti Ti7 1 0.32 0.18 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.6\nMg 1 3.1 2 30\nMg 1 3.1 3 60 2 69\nMg 2 3.1 3 119 4 -58\nMg 3 3.1 2 59 5 -1\nZr 2 3.1 4 44 3 -92\nTi 7 3.0 4 61 2 55", + "mbid": "mb-log-kvrh-10826", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zr Ti", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zr Ti 6.42 6.42 5.0 90 90 121", + "crystal_text_llm": "6.4 6.4 5.0\n90 90 121\nMg\n0.18 0.84 0.25\nMg\n0.66 0.32 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZr\n0.18 0.32 0.25\nTi\n0.32 0.18 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Zr Ti 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 4 o + - 2 4 o + o 2 5 o o - 2 5 o o o 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "P-62m\nAs (1b) [As]12[Mn@]34[Rh]567[Mn@]82[Rh]29%10[Mn@]%111[Rh]13([Mn@]45[As]([Mn@@]2%111)[Mn@@]689)[As]7%10\nAs (2c) [As]12[Rh@]34[Mn]567[Rh@]82[Mn]29%10[Rh@]%111[Mn]13([Rh@]45[As]([Rh@@]2%111)[Rh@@]689)[As]7%10\nMn (3f) [Rh]1=[Rh][Mn@]23[As]4[Rh]562[Rh]278[Mn]1[Rh]19%10[Rh]%1134[As]9[Mn]57%10%11([As]21)[As]68\nRh (3g) [Rh]12[Mn]3[As]4[Mn@@]52[As]2[Mn@@]61[As]1[Mn@@]76[Rh]689[Mn@]3([Rh@@]421)[As]8[Mn@]56[As]79", + "composition": "As3Mn3Rh3", + "cif_symmetrized": "data_MnAsRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural MnAsRh\n_chemical_formula_sum 'Mn3 As3 Rh3'\n_cell_volume 128.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.7 0.0 1.0\n As As1 2 0.33 0.67 0.0 1.0\n As As2 1 0.0 0.0 0.5 1.0\n Rh Rh3 3 0.0 0.36 0.5 1.0\n", + "cif_p1": "data_MnAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAsRh\n_chemical_formula_sum 'Mn3 As3 Rh3'\n_cell_volume 128.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.3 0.3 0.0 1.0\n Mn Mn1 1 0.0 0.7 0.0 1.0\n Mn Mn2 1 0.7 0.0 0.0 1.0\n As As3 1 0.0 0.0 0.5 1.0\n As As4 1 0.33 0.67 0.0 1.0\n As As5 1 0.67 0.33 0.0 1.0\n Rh Rh6 1 0.36 0.0 0.5 1.0\n Rh Rh7 1 0.64 0.64 0.5 1.0\n Rh Rh8 1 0.0 0.36 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 4.3\nMn 1 4.3 2 170\nAs 1 2.6 2 94 3 144\nAs 1 2.5 2 30 4 -144\nAs 3 2.5 1 30 5 0\nRh 4 2.5 6 36 1 174\nRh 6 2.7 5 42 1 -122\nRh 4 2.5 5 36 1 -174", + "mbid": "mb-log-kvrh-10827", + "atom_sequences": "Mn Mn Mn As As As Rh Rh Rh", + "atom_sequences_plusplus": "Mn Mn Mn As As As Rh Rh Rh 6.97 6.97 3.05 90 90 120", + "crystal_text_llm": "7.0 7.0 3.1\n90 90 120\nMn\n0.30 0.30 0.00\nMn\n0.00 0.70 0.00\nMn\n0.70 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.00\nAs\n0.67 0.33 0.00\nRh\n0.36 0.00 0.50\nRh\n0.64 0.64 0.50\nRh\n0.00 0.36 0.50", + "slices": "Mn Mn Mn As As As Rh Rh Rh 0 3 o o - 0 3 o o o 0 8 o o - 0 8 o o o 0 4 o o o 0 6 o o - 0 6 o o o 0 7 o o - 0 7 o o o 0 0 o o + 0 5 o o o 1 7 - o - 1 7 - o o 1 5 - o o 1 3 o + - 1 3 o + o 1 8 o o - 1 8 o o o 1 4 o o o 1 6 o + - 1 6 o + o 1 1 o o + 2 4 o - o 2 6 o o - 2 6 o o o 2 5 o o o 2 7 o - - 2 7 o - o 2 8 + o - 2 8 + o o 2 3 + o - 2 3 + o o 2 2 o o + 3 7 - - o 3 8 o o o 3 6 o o o 4 8 o o - 4 8 o o o 4 6 o + - 4 6 o + o 4 7 o o - 4 7 o o o 4 4 o o + 5 6 o o - 5 6 o o o 5 7 o o - 5 7 o o o 5 8 + o - 5 8 + o o 5 5 o o + 6 6 o o + 7 7 o o + 8 8 o o + " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]\nSe (2c) [Se]1[Cr][Cr]1.[Cr][Cr].[Cr][Cr]", + "composition": "Cr2Se2", + "cif_symmetrized": "data_CrSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CrSe\n_chemical_formula_sum 'Cr2 Se2'\n_cell_volume 75.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CrSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSe\n_chemical_formula_sum 'Cr2 Se2'\n_cell_volume 75.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.33 0.67 0.25 1.0\n Se Se3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cr\nCr 1 3.1\nSe 2 2.7 1 55\nSe 2 2.7 3 90 1 135", + "mbid": "mb-log-kvrh-10843", + "atom_sequences": "Cr Cr Se Se", + "atom_sequences_plusplus": "Cr Cr Se Se 3.78 3.78 6.14 90 90 120", + "crystal_text_llm": "3.8 3.8 6.1\n90 90 120\nCr\n0.00 0.00 0.00\nCr\n0.00 0.00 0.50\nSe\n0.33 0.67 0.25\nSe\n0.67 0.33 0.75", + "slices": "Cr Cr Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [La]12[Mn]345[La]6[Mn]789[La]%10%111[Ge@@]58[Mn]158%1237[Mn]372[Ge@@]41[La]167[Mn]%118([Ge@@]%1053)[Ge@]9%121\nLa (2c) [Ge@@]123[La@]45[La]671[La]183[La]324[La]249%10%11%12%1371[Ge@@]15[Mn]57%10[Ge@@]34[Mn]3%137[Ge@@]89[Mn]4%123[Ge@@]62[Mn]%11154\nGe (2c) [Ge]123[Mn]456[Mn]781[Mn]192[Mn]234[La]345[La]567[La]681[La]923[La]456", + "composition": "Ge2La2Mn2", + "cif_symmetrized": "data_LaMnGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaMnGe\n_chemical_formula_sum 'La2 Mn2 Ge2'\n_cell_volume 135.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.32 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_LaMnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnGe\n_chemical_formula_sum 'La2 Mn2 Ge2'\n_cell_volume 135.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.75 0.75 0.32 1.0\n La La5 1 0.25 0.25 0.68 1.0\n Mn Mn0 1 0.25 0.75 0.0 1.0\n Mn Mn1 1 0.75 0.25 0.0 1.0\n Ge Ge2 1 0.25 0.25 0.2 1.0\n Ge Ge3 1 0.75 0.75 0.8 1.0\n", + "zmatrix": "La\nLa 1 4.0\nMn 1 3.2 2 94\nMn 3 3.1 1 61 2 -92\nGe 3 2.6 4 54 1 -81\nGe 2 3.2 1 55 5 -180", + "mbid": "mb-log-kvrh-10845", + "atom_sequences": "La La Mn Mn Ge Ge", + "atom_sequences_plusplus": "La La Mn Mn Ge Ge 4.38 4.38 7.1 90 90 90", + "crystal_text_llm": "4.4 4.4 7.1\n90 90 90\nLa\n0.75 0.75 0.32\nLa\n0.25 0.25 0.68\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nGe\n0.25 0.25 0.20\nGe\n0.75 0.75 0.80", + "slices": "La La Mn Mn Ge Ge 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 5 o o - 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 4 o o o 1 4 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "I-4m2\nHo (1a) [S][Ho]([S])([S])([S])([S])[S]\nCd (1b) [S][Cd]([S])([S])([S])([S])[S]\nHo (1d) [S][Ho]([S])([S])([S])([S])[S]\nS (2e) [Cd][S](=[Ho])([Ho])[Ho]\nS (2f) [Cd][S]([Ho])([Ho])([Ho])[Cd]", + "composition": "CdHo2S4", + "cif_symmetrized": "data_Ho2CdS4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 5.5\n_cell_length_b 5.5\n_cell_length_c 11.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Ho2CdS4\n_chemical_formula_sum 'Ho4 Cd2 S8'\n_cell_volume 332.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ho Ho1 2 0.0 0.5 0.75 1.0\n Cd Cd2 2 0.0 0.0 0.5 1.0\n S S3 4 0.0 0.0 0.24 1.0\n S S4 4 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ho2CdS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78\n_cell_length_b 10.29\n_cell_length_c 6.74\n_cell_angle_alpha 29.2\n_cell_angle_beta 54.76\n_cell_angle_gamma 40.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CdS4\n_chemical_formula_sum 'Ho2 Cd1 S4'\n_cell_volume 166.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.5 0.0 1.0 1.0\n Ho Ho2 1 0.75 0.5 0.0 1.0\n Cd Cd0 1 0.25 0.5 1.0 1.0\n S S3 1 0.99 0.5 0.51 1.0\n S S4 1 0.51 0.5 0.49 1.0\n S S5 1 0.25 0.0 0.49 1.0\n S S6 1 0.75 1.0 0.51 1.0\n", + "zmatrix": "Ho\nHo 1 3.9\nCd 1 3.9 2 90\nS 3 4.7 2 55 1 135\nS 2 2.7 1 45 3 0\nS 1 4.8 2 90 5 145\nS 4 3.9 3 91 5 150", + "mbid": "mb-log-kvrh-10854", + "atom_sequences": "Ho Ho Cd S S S S", + "atom_sequences_plusplus": "Ho Ho Cd S S S S 7.78 10.29 6.74 29 54 40", + "crystal_text_llm": "7.8 10.3 6.7\n29 54 40\nHo\n0.50 0.00 1.00\nHo\n0.75 0.50 0.00\nCd\n0.25 0.50 1.00\nS\n0.99 0.50 0.51\nS\n0.51 0.50 0.49\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", + "slices": "Ho Ho Cd S S S S 0 4 o - + 0 4 o o o 0 3 - o o 0 3 o - + 0 5 o o + 0 6 o - o 1 6 o - o 1 6 o o - 1 5 o + - 1 5 + o o 1 4 o o o 1 3 o o - 2 5 o o + 2 5 o + o 2 3 - o + 2 6 - o o 2 6 o - + 2 4 o o o " + }, + { + "local_env": "P4_2/mnm\nRe (2a) [O][Re]([O])([O])([O])([O])[O]\nO (4f) [O][Re]([Re][O])O[Re]", + "composition": "O4Re2", + "cif_symmetrized": "data_ReO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 2.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural ReO2\n_chemical_formula_sum 'Re2 O4'\n_cell_volume 66.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.0 1.0\n O O1 4 0.22 0.78 0.5 1.0\n", + "cif_p1": "data_ReO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO2\n_chemical_formula_sum 'Re2 O4'\n_cell_volume 66.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re4 1 0.5 0.5 0.5 1.0\n Re Re5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.72 0.72 1.0\n O O1 1 0.5 0.78 0.22 1.0\n O O2 1 0.0 0.28 0.28 1.0\n O O3 1 0.5 0.22 0.78 1.0\n", + "zmatrix": "Re\nRe 1 3.7\nO 1 2.0 2 116\nO 1 2.0 3 90 2 90\nO 2 2.0 1 21 4 -90\nO 1 2.0 3 90 5 -90", + "mbid": "mb-log-kvrh-10860", + "atom_sequences": "Re Re O O O O", + "atom_sequences_plusplus": "Re Re O O O O 2.74 4.92 4.92 90 90 90", + "crystal_text_llm": "2.7 4.9 4.9\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.00 0.72 0.72\nO\n0.50 0.78 0.22\nO\n0.00 0.28 0.28\nO\n0.50 0.22 0.78", + "slices": "Re Re O O O O 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 o - - 1 4 o o o " + }, + { + "local_env": "P6_3/m\nMg (18h) [Mg][Ge]([Mg][Ge]1([Mg])[Mg][Ge]([Mg]1)([Mg])[Mg])([Mg])[Mg]\nGe (6c) [Mg][Mg][Ge]([Mg][Mg])([Mg][Mg])[Mg].[Mg].[Mg]", + "composition": "Ge6Mg18", + "cif_symmetrized": "data_Mg3Ge\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Mg3Ge\n_chemical_formula_sum 'Mg6 Ge2'\n_cell_volume 178.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.09 0.37 0.75 1.0\n Ge Ge1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.04\n_cell_length_b 12.04\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ge\n_chemical_formula_sum 'Mg18 Ge6'\n_cell_volume 534.09\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.55 0.82 0.25 1.0\n Mg Mg1 1 0.27 0.45 0.25 1.0\n Mg Mg2 1 0.18 0.73 0.25 1.0\n Mg Mg3 1 0.45 0.18 0.75 1.0\n Mg Mg4 1 0.73 0.55 0.75 1.0\n Mg Mg5 1 0.82 0.27 0.75 1.0\n Mg Mg6 1 0.22 0.15 0.25 1.0\n Mg Mg7 1 0.93 0.78 0.25 1.0\n Mg Mg8 1 0.85 0.07 0.25 1.0\n Mg Mg9 1 0.78 0.85 0.75 1.0\n Mg Mg10 1 0.07 0.22 0.75 1.0\n Mg Mg11 1 0.15 0.93 0.75 1.0\n Mg Mg12 1 0.89 0.49 0.25 1.0\n Mg Mg13 1 0.6 0.11 0.25 1.0\n Mg Mg14 1 0.51 0.4 0.25 1.0\n Mg Mg15 1 0.11 0.51 0.75 1.0\n Mg Mg16 1 0.4 0.89 0.75 1.0\n Mg Mg17 1 0.49 0.6 0.75 1.0\n Ge Ge18 1 0.67 0.67 0.25 1.0\n Ge Ge19 1 1.0 0.33 0.25 1.0\n Ge Ge20 1 0.33 0.0 0.25 1.0\n Ge Ge21 1 0.33 0.33 0.75 1.0\n Ge Ge22 1 0.0 0.67 0.75 1.0\n Ge Ge23 1 0.67 1.0 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 4.1\nMg 2 4.1 1 60\nMg 2 5.1 1 107 3 -154\nMg 4 4.1 1 41 2 180\nMg 5 4.1 4 60 2 -154\nMg 2 3.3 4 39 5 155\nMg 5 3.3 1 65 6 81\nMg 6 3.3 4 108 5 -138\nMg 8 3.2 5 61 1 44\nMg 7 3.2 2 62 4 90\nMg 3 3.3 1 108 2 138\nMg 5 3.2 6 50 8 19\nMg 6 3.2 4 50 9 19\nMg 4 3.2 5 50 7 19\nMg 2 3.2 3 50 11 -19\nMg 3 3.2 1 50 12 -19\nMg 1 3.2 2 50 10 -19\nGe 1 2.8 8 30 15 0\nGe 13 2.8 9 30 6 104\nGe 7 2.8 14 30 4 -104\nGe 4 2.8 11 30 18 0\nGe 16 2.8 12 30 3 -104\nGe 10 2.8 17 30 1 104", + "mbid": "mb-log-kvrh-10862", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ge Ge Ge Ge Ge Ge 12.04 12.04 4.25 90 90 120", + "crystal_text_llm": "12.0 12.0 4.3\n90 90 120\nMg\n0.55 0.82 0.25\nMg\n0.27 0.45 0.25\nMg\n0.18 0.73 0.25\nMg\n0.45 0.18 0.75\nMg\n0.73 0.55 0.75\nMg\n0.82 0.27 0.75\nMg\n0.22 0.15 0.25\nMg\n0.93 0.78 0.25\nMg\n0.85 0.07 0.25\nMg\n0.78 0.85 0.75\nMg\n0.07 0.22 0.75\nMg\n0.15 0.93 0.75\nMg\n0.89 0.49 0.25\nMg\n0.60 0.11 0.25\nMg\n0.51 0.40 0.25\nMg\n0.11 0.51 0.75\nMg\n0.40 0.89 0.75\nMg\n0.49 0.60 0.75\nGe\n0.67 0.67 0.25\nGe\n1.00 0.33 0.25\nGe\n0.33 0.00 0.25\nGe\n0.33 0.33 0.75\nGe\n0.00 0.67 0.75\nGe\n0.67 1.00 0.75", + "slices": "Ge Ge Mg Mg Mg Mg Mg Mg 0 7 - o o 0 7 o o o 0 4 o - o 0 2 o o + 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 1 6 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 1 5 o o - 1 7 o + o 1 4 o o o 1 4 + o o 2 6 - o o 2 6 o o o 2 3 o o o 2 7 - o - 2 7 o o - 2 5 - o - 2 5 o o - 2 4 o o o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 7 - + o 3 7 o + o 4 7 - + o 4 7 o + o 4 5 - o - 4 5 o o - 4 6 - + o 4 6 o + o 5 7 o o o 5 6 o o o 6 7 o o o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Zr@@]123[Zr@]45[Zr]673[Cu]389%10[Zr]%11%122[Zr@]21[Zr@@]14[Zr]453[Zr@]37[Zr]69%12[Zr@]5%11[Zr]821[Zr]%10435\nZr (3c) [Zr]1234[Zr]567[Cu@@]83[Zr]39%10[Cu@]%112[Zr@@]21[Zr@@]16[Cu@@]67[Zr]78%10[Zr]8453[Zr]39%11[Cu@@]21[Zr]6783", + "composition": "CuZr3", + "cif_symmetrized": "data_Zr3Cu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Zr3Cu\n_chemical_formula_sum 'Zr3 Cu1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Cu\n_chemical_formula_sum 'Zr3 Cu1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.5 0.0 1.0\n Zr Zr2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nZr 1 3.0 2 60\nCu 2 3.0 3 60 1 -71", + "mbid": "mb-log-kvrh-10864", + "atom_sequences": "Zr Zr Zr Cu", + "atom_sequences_plusplus": "Zr Zr Zr Cu 4.31 4.31 4.31 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Cu 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "I4/mmm\nW (1a) [Re@@]123[Re@@]45[Re@]61[Re]178[Re@@]94[Re]4%105[Re]5%113[Re@@]32[Re]261[Re]163[Re@]45[Re]896[W]7%10%1121\nRe (1b) [Re]1234[Re]567[W@]83[Re]39%10[W@]%112[Re@@]21[Re@@]16[W@]67[Re]78%10[Re]8453[Re]39%11[W@@]21[Re]6783\nRe (2d) [W]1234[Re]567[Re@@]82[Re]29%10[Re@]%111[Re@]13[W]3%126[Re]6452[W]28%10[Re@]73[Re]362[W@]9%11[Re@@]1%123", + "composition": "Re3W", + "cif_symmetrized": "data_Re3W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 7.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Re3W\n_chemical_formula_sum 'Re6 W2'\n_cell_volume 123.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 4 0.0 0.5 0.25 1.0\n Re Re1 2 0.0 0.0 0.5 1.0\n W W2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Re3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 131.65\n_cell_angle_beta 131.65\n_cell_angle_gamma 70.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3W\n_chemical_formula_sum 'Re3 W1'\n_cell_volume 61.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.25 0.5 1.0\n Re Re1 1 0.25 0.75 0.5 1.0\n Re Re2 1 0.5 0.5 0.0 1.0\n W W3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Re\nRe 1 2.8\nRe 1 2.8 2 60\nW 2 2.8 1 60 3 109", + "mbid": "mb-log-kvrh-10867", + "atom_sequences": "Re Re Re W", + "atom_sequences_plusplus": "Re Re Re W 4.83 4.83 4.83 131 131 70", + "crystal_text_llm": "4.8 4.8 4.8\n131 131 70\nRe\n0.75 0.25 0.50\nRe\n0.25 0.75 0.50\nRe\n0.50 0.50 0.00\nW\n0.00 0.00 0.00", + "slices": "Re Re Re W 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nTc (2a) [N][Tc]([N])([N])([N])([N])[N]\nN (2c) [Tc]12[Tc]3[Tc@@]45[Tc@@]62[Tc@@]21[Tc@@]34[N@]562", + "composition": "N2Tc2", + "cif_symmetrized": "data_TcN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TcN\n_chemical_formula_sum 'Tc2 N2'\n_cell_volume 39.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.0 0.0 0.0 1.0\n N N1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TcN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcN\n_chemical_formula_sum 'Tc2 N2'\n_cell_volume 39.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.0 0.0 0.5 1.0\n Tc Tc1 1 0.0 0.0 0.0 1.0\n N N2 1 0.67 0.33 0.75 1.0\n N N3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Tc\nTc 1 2.9\nN 1 2.2 2 131\nN 1 2.2 2 49 3 60", + "mbid": "mb-log-kvrh-10877", + "atom_sequences": "Tc Tc N N", + "atom_sequences_plusplus": "Tc Tc N N 2.82 2.82 5.72 90 90 120", + "crystal_text_llm": "2.8 2.8 5.7\n90 90 119\nTc\n0.00 0.00 0.50\nTc\n0.00 0.00 0.00\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25", + "slices": "Tc Tc N N 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o o o 1 2 - - - 1 2 - o - 1 2 o o - 1 3 - - o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nAs (1a) [Np]12[Np@]34[As]5[Np@@]61[Np]145[As]4[Np]5789[Np]%102([As]35)[As]6[Np]235%10[As]1[Np]495([As]72)[As]83\nNp (1b) [Np]1[As]2[Np][As]1[Np@]13[As]4[Np]567[As]8[Np]2[As]5[Np@@]24[As]3[Np@]8([As]16)[As]72", + "composition": "AsNp", + "cif_symmetrized": "data_NpAs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NpAs\n_chemical_formula_sum 'Np1 As1'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.5 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NpAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpAs\n_chemical_formula_sum 'Np1 As1'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Np\nAs 1 3.0", + "mbid": "mb-log-kvrh-10881", + "atom_sequences": "Np As", + "atom_sequences_plusplus": "Np As 3.5 3.5 3.5 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nNp\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00", + "slices": "Np As 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nNa (1a) [Na][Na].[Na][As].[Na][As].[Na][As].[As].[As].[As].[As].[As]\nAs (1d) [Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[As].[As].[As].[As].[As]", + "composition": "AsNa", + "cif_symmetrized": "data_NaAs\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural NaAs\n_chemical_formula_sum 'Na1 As1'\n_cell_volume 41.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_NaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAs\n_chemical_formula_sum 'Na1 As1'\n_cell_volume 41.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Na\nAs 1 3.1", + "mbid": "mb-log-kvrh-10883", + "atom_sequences": "Na As", + "atom_sequences_plusplus": "Na As 3.03 3.03 4.5 90 90 90", + "crystal_text_llm": "3.0 3.0 4.5\n90 90 90\nNa\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50", + "slices": "Na As 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P4/mmm\nHf (1a) [Ga][Hf]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (4i) [Ga]1[Hf]2[Co]31([Ga]2)[Ga]1[Ga]3[Co]231[Ga][Hf]3[Ga]2", + "composition": "CoGa4Hf", + "cif_symmetrized": "data_HfGa4Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HfGa4Co\n_chemical_formula_sum 'Hf1 Ga4 Co1'\n_cell_volume 107.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.29 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HfGa4Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa4Co\n_chemical_formula_sum 'Hf1 Ga4 Co1'\n_cell_volume 107.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.0 0.71 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.0 0.5 0.29 1.0\n Co Co5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nGa 1 5.0\nGa 2 2.9 1 73\nGa 2 2.6 1 24 3 -132\nGa 3 2.6 1 24 4 111\nCo 2 2.4 3 54 4 -48", + "mbid": "mb-log-kvrh-10884", + "atom_sequences": "Hf Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Hf Ga Ga Ga Ga Co 4.1 4.1 6.41 90 90 90", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.50 0.00 0.71\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.00 0.50 0.29\nCo\n0.00 0.00 0.50", + "slices": "Hf Ga Ga Ga Ga Co 0 1 - o - 0 1 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 5 o o o 1 5 + o o 1 3 o o o 2 5 o o o 2 5 o + o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 5 o o o 3 5 + o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P-6m2\nN (1a) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[N@]562\nW (1d) [N][W]([N])([N])([N])([N])[N]", + "composition": "NW", + "cif_symmetrized": "data_WN\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural WN\n_chemical_formula_sum 'W1 N1'\n_cell_volume 20.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.33 0.67 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_WN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WN\n_chemical_formula_sum 'W1 N1'\n_cell_volume 20.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.33 0.67 0.5 1.0\n N N0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "W\nN 1 2.2", + "mbid": "mb-log-kvrh-10886", + "atom_sequences": "W N", + "atom_sequences_plusplus": "W N 2.88 2.88 2.91 90 90 120", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 120\nW\n0.33 0.67 0.50\nN\n0.00 0.00 0.00", + "slices": "W N 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + " + }, + { + "local_env": "P6_3/mmc\nV (2a) [Sb]1[V]2[Sb][V]341([Sb]2)[Sb][V]([Sb]3)[Sb]4\nSb (2c) [V][V][Sb]1[V][V]1.[V][V]", + "composition": "Sb2V2", + "cif_symmetrized": "data_VSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VSb\n_chemical_formula_sum 'V2 Sb2'\n_cell_volume 82.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSb\n_chemical_formula_sum 'V2 Sb2'\n_cell_volume 82.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "V\nV 1 2.8\nSb 2 2.8 1 60\nSb 2 2.8 3 83 1 131", + "mbid": "mb-log-kvrh-10907", + "atom_sequences": "V V Sb Sb", + "atom_sequences_plusplus": "V V Sb Sb 4.14 4.14 5.59 90 90 120", + "crystal_text_llm": "4.1 4.1 5.6\n90 90 119\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "V V Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmc2_1\nO (2a) O1[Ti][Cd][Ti]1.[Cd]\nCd (2a) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (2b) O1[Ti][Cd][Ti]1.[Cd]\nCd (2b) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (4c) O1[Ti][Cd][Ti]1.[Cd]\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (4c) [Ti]O[Ti].[Cd]", + "composition": "Cd4O12Ti4", + "cif_symmetrized": "data_TiCdO3\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 7.69\n_cell_length_b 5.4\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti4 Cd4 O12'\n_cell_volume 229.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.24 0.17 1.0\n Cd Cd1 2 0.0 0.25 0.62 1.0\n Cd Cd2 2 0.5 0.26 0.69 1.0\n O O3 4 0.2 0.05 0.84 1.0\n O O4 4 0.3 0.44 0.44 1.0\n O O5 2 0.0 0.34 0.17 1.0\n O O6 2 0.5 0.16 0.11 1.0\n", + "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.52\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti4 Cd4 O12'\n_cell_volume 229.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti12 1 0.76 0.67 0.25 1.0\n Ti Ti13 1 0.24 0.17 0.75 1.0\n Ti Ti14 1 0.24 0.17 0.25 1.0\n Ti Ti15 1 0.76 0.67 0.75 1.0\n Cd Cd16 1 0.26 0.69 0.5 1.0\n Cd Cd17 1 0.74 0.19 0.5 1.0\n Cd Cd18 1 0.75 0.12 0.0 1.0\n Cd Cd19 1 0.25 0.62 0.0 1.0\n O O0 1 0.05 0.84 0.8 1.0\n O O1 1 0.95 0.34 0.2 1.0\n O O2 1 0.95 0.34 0.8 1.0\n O O3 1 0.05 0.84 0.2 1.0\n O O4 1 0.44 0.44 0.7 1.0\n O O5 1 0.56 0.94 0.3 1.0\n O O6 1 0.56 0.94 0.7 1.0\n O O7 1 0.44 0.44 0.3 1.0\n O O8 1 0.16 0.11 0.5 1.0\n O O9 1 0.84 0.61 0.5 1.0\n O O10 1 0.34 0.17 0.0 1.0\n O O11 1 0.66 0.67 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 5.5\nTi 2 3.8 1 46\nTi 1 3.8 2 46 3 180\nCd 1 3.3 4 54 2 48\nCd 1 3.2 4 54 2 -43\nCd 3 3.4 1 59 6 -89\nCd 3 3.1 1 56 7 -90\nO 5 2.7 2 77 4 -86\nO 1 2.1 7 36 6 59\nO 4 2.1 6 55 2 98\nO 8 2.3 5 42 3 132\nO 2 1.9 4 14 5 7\nO 1 1.9 5 52 12 59\nO 4 1.9 5 52 13 -139\nO 3 1.9 1 14 5 -7\nO 3 2.0 2 16 16 -162\nO 1 2.0 4 16 6 -56\nO 3 2.0 7 40 8 53\nO 1 2.0 8 40 14 -115", + "mbid": "mb-log-kvrh-10911", + "atom_sequences": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O 5.4 5.52 7.69 90 90 90", + "crystal_text_llm": "5.4 5.5 7.7\n90 90 90\nTi\n0.76 0.67 0.25\nTi\n0.24 0.17 0.75\nTi\n0.24 0.17 0.25\nTi\n0.76 0.67 0.75\nCd\n0.26 0.69 0.50\nCd\n0.74 0.19 0.50\nCd\n0.75 0.12 0.00\nCd\n0.25 0.62 0.00\nO\n0.05 0.84 0.80\nO\n0.95 0.34 0.20\nO\n0.95 0.34 0.80\nO\n0.05 0.84 0.20\nO\n0.44 0.44 0.70\nO\n0.56 0.94 0.30\nO\n0.56 0.94 0.70\nO\n0.44 0.44 0.30\nO\n0.16 0.11 0.50\nO\n0.84 0.61 0.50\nO\n0.34 0.17 0.00\nO\n0.66 0.67 0.00", + "slices": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O 0 15 o o o 0 19 o o o 0 13 o o o 0 9 o o o 0 17 o o o 0 11 + o o 1 16 o o o 1 8 o - o 1 10 - o o 1 14 o - o 1 12 o o o 1 18 o o + 2 11 o - o 2 16 o o o 2 9 - o o 2 13 o - o 2 18 o o o 2 15 o o o 3 12 o o o 3 14 o o o 3 19 o o + 3 17 o o o 3 10 o o o 3 8 + o o 4 17 - o o 4 11 o o o 4 16 o + o 4 8 o o o 4 15 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 13 o - o 5 14 o - o 5 15 o o o 5 12 o o o 5 16 + o o 5 9 o o o 5 17 o o o 5 10 o o o 6 14 o - - 6 19 o - o 6 13 o - o 6 18 o o o 6 8 + - - 6 11 + - o 6 10 o o - 6 9 o o o 7 10 - o - 7 9 - o o 7 8 o o - 7 11 o o o 7 12 o o - 7 18 o o o 7 15 o o o 7 19 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Gd]2345O[Gd]6781O[Gd]5(O3)(O4)O[Gd]8(O2)(O6)O7\nO (2c) O1[Gd]234[Gd]561O[Gd]1786[Gd]4(O2)(O1)O[Gd](O3)(O5)(O7)O8\nGd (2c) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O]", + "composition": "Gd2O4", + "cif_symmetrized": "data_GdO2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdO2\n_chemical_formula_sum 'Gd2 O4'\n_cell_volume 73.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.73 1.0\n O O1 2 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_GdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdO2\n_chemical_formula_sum 'Gd2 O4'\n_cell_volume 73.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.73 1.0\n Gd Gd5 1 0.25 0.25 0.27 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n O O2 1 0.25 0.25 0.64 1.0\n O O3 1 0.75 0.75 0.36 1.0\n", + "zmatrix": "Gd\nGd 1 3.8\nO 2 2.4 1 105\nO 3 2.4 2 60 1 -99\nO 2 2.4 1 38 3 149\nO 1 2.4 2 38 3 31", + "mbid": "mb-log-kvrh-10919", + "atom_sequences": "Gd Gd O O O O", + "atom_sequences_plusplus": "Gd Gd O O O O 3.37 3.37 6.47 90 90 90", + "crystal_text_llm": "3.4 3.4 6.5\n90 90 90\nGd\n0.75 0.75 0.73\nGd\n0.25 0.25 0.27\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00\nO\n0.25 0.25 0.64\nO\n0.75 0.75 0.36", + "slices": "Gd Gd O O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 + o - 2 4 o o - 2 5 o o o 2 5 o - o 3 4 o + - 3 4 o o - 3 5 o o o 3 5 - o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P-3m1\nPr (1a) [P][Pr]([P])([P])([P])([P])[P]\nLi (2d) [Li]P([Li])[Li].[Li][P].[P].[P]\nP (2d) [Li]P([Pr])([Pr])([Pr])[Li].[Li][Li]", + "composition": "Li2P2Pr", + "cif_symmetrized": "data_Li2PrP2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2PrP2\n_chemical_formula_sum 'Li2 Pr1 P2'\n_cell_volume 104.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.62 1.0\n Pr Pr1 1 0.0 0.0 0.0 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li2PrP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PrP2\n_chemical_formula_sum 'Li2 Pr1 P2'\n_cell_volume 104.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.62 1.0\n Li Li1 1 0.67 0.33 0.38 1.0\n Pr Pr2 1 0.0 0.0 0.0 1.0\n P P3 1 0.33 0.67 0.25 1.0\n P P4 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nPr 2 3.5 1 98\nP 2 2.6 1 55 3 37\nP 1 2.6 2 55 4 180", + "mbid": "mb-log-kvrh-10920", + "atom_sequences": "Li Li Pr P P", + "atom_sequences_plusplus": "Li Li Pr P P 4.2 4.2 6.85 90 89 120", + "crystal_text_llm": "4.2 4.2 6.9\n90 89 120\nLi\n0.33 0.67 0.62\nLi\n0.67 0.33 0.38\nPr\n0.00 0.00 0.00\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Pr P P 0 3 o o o 0 1 - o o 0 1 o + o 0 1 o o o 0 4 - o o 0 4 o + o 0 4 o o o 0 2 + + + 0 2 o + + 0 2 o o + 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 1 2 + + o 1 2 + o o 1 2 o o o 2 3 - - o 2 3 o o o 2 3 o - o 2 4 - o - 2 4 - - - 2 4 o o - " + }, + { + "local_env": "Pm-3m\nV (1a) [Al]1234[Al]567[Al]891[V]1%1045[Al]45%11[Al@@]%122[Al@]23[Al@@]37[Al@]76[Al@]8([Al@@]94%12)[Al]%10%117[Al]1523\nAl (3c) [Al]1234[V]567[Al@@]81[V@]19[Al]%10%117[Al]7%1245[Al]46%10[V@@]52[Al@]23[Al@@]81[V]172[Al@@]45[Al]9%11%121", + "composition": "Al3V", + "cif_symmetrized": "data_Al3V\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Al3V\n_chemical_formula_sum 'Al3 V1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 3 0.0 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Al3V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3V\n_chemical_formula_sum 'Al3 V1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n Al Al1 1 0.5 0.0 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Al\nAl 1 2.8\nAl 1 2.8 2 60\nV 1 2.8 2 60 3 -71", + "mbid": "mb-log-kvrh-10921", + "atom_sequences": "Al Al Al V", + "atom_sequences_plusplus": "Al Al Al V 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50\nAl\n0.00 0.50 0.50\nV\n0.00 0.00 0.00", + "slices": "Al Al Al V 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "C2/c\nPb (2e) [N].[N].[N].[N].[S].[S].[S].[S].[Pb]\nN (4f) [C]#N\nS (4f) [C]#[S]\nC (4f) [S]C#N", + "composition": "C4N4Pb2S4", + "cif_symmetrized": "data_PbC2(SN)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.07\n_cell_length_b 6.55\n_cell_length_c 8.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural PbC2(SN)2\n_chemical_formula_sum 'Pb4 C8 S8 N8'\n_cell_volume 550.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.1 0.25 1.0\n C C1 8 0.12 0.36 0.6 1.0\n S S2 8 0.2 0.44 0.17 1.0\n N N3 8 0.06 0.22 0.55 1.0\n", + "cif_p1": "data_PbC2(SN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 8.35\n_cell_angle_alpha 90.08\n_cell_angle_beta 90.08\n_cell_angle_gamma 66.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbC2(SN)2\n_chemical_formula_sum 'Pb2 C4 S4 N4'\n_cell_volume 275.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb12 1 0.9 0.1 0.25 1.0\n Pb Pb13 1 0.1 0.9 0.75 1.0\n C C0 1 0.76 0.48 0.6 1.0\n C C1 1 0.24 0.52 0.4 1.0\n C C2 1 0.48 0.76 0.1 1.0\n C C3 1 0.52 0.24 0.9 1.0\n S S8 1 0.65 0.76 0.67 1.0\n S S9 1 0.76 0.65 0.17 1.0\n S S10 1 0.24 0.35 0.83 1.0\n S S11 1 0.35 0.24 0.33 1.0\n N N4 1 0.28 0.84 0.05 1.0\n N N5 1 0.72 0.16 0.95 1.0\n N N6 1 0.84 0.28 0.55 1.0\n N N7 1 0.16 0.72 0.45 1.0\n", + "zmatrix": "Pb\nPb 1 6.7\nC 1 3.6 2 28\nC 3 3.4 2 59 1 0\nC 4 3.4 1 64 3 98\nC 3 3.4 2 64 4 -98\nS 3 1.6 2 50 6 -126\nS 5 1.6 1 50 3 69\nS 6 1.6 2 50 4 -69\nS 4 1.6 1 50 5 126\nN 5 1.2 8 179 4 95\nN 6 1.2 9 179 3 -95\nN 3 1.2 1 35 7 -178\nN 4 1.2 2 35 10 178", + "mbid": "mb-log-kvrh-10922", + "atom_sequences": "Pb Pb C C C C S S S S N N N N", + "atom_sequences_plusplus": "Pb Pb C C C C S S S S N N N N 6.01 6.01 8.35 90 90 66", + "crystal_text_llm": "6.0 6.0 8.4\n90 90 66\nPb\n0.90 0.10 0.25\nPb\n0.10 0.90 0.75\nC\n0.76 0.48 0.60\nC\n0.24 0.52 0.40\nC\n0.48 0.76 0.10\nC\n0.52 0.24 0.90\nS\n0.65 0.76 0.67\nS\n0.76 0.65 0.17\nS\n0.24 0.35 0.83\nS\n0.35 0.24 0.33\nN\n0.28 0.84 0.05\nN\n0.72 0.16 0.95\nN\n0.84 0.28 0.55\nN\n0.16 0.72 0.45", + "slices": "Pb Pb C C C C S S S S N N N N 0 7 o - o 0 7 o o o 0 11 o o - 0 9 o o o 0 9 + o o 0 10 + - o 0 13 + - o 0 12 o o o 1 13 o o o 1 6 - o o 1 6 o o o 1 8 o o o 1 8 o + o 1 12 - + o 1 11 - + o 1 10 o o + 2 12 o o o 2 6 o o o 3 13 o o o 3 9 o o o 4 10 o o o 4 7 o o o 5 11 o o o 5 8 o o o " + }, + { + "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (3c) [As]O[As]", + "composition": "AsEuO3", + "cif_symmetrized": "data_EuAsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuAsO3\n_chemical_formula_sum 'Eu1 As1 O3'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_EuAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAsO3\n_chemical_formula_sum 'Eu1 As1 O3'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Eu\nAs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-10924", + "atom_sequences": "Eu As O O O", + "atom_sequences_plusplus": "Eu As O O O 4.0 4.0 4.0 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nEu\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Eu As O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "C2/m\nC (1a) [U]1[U]2[W]3C41[W]2[U]3[U]4\nW (2i) [C][W]([C])([C])[C]\nC (2i) [U]1[C@]23[W][W@]43[U@]31[W@@]24[U]3\nU (2i) [W][C]1[W]2[U]3[W]4[C]5[U]671([C][U]25)[C][U]7[C]6[W]34", + "composition": "C3U2W2", + "cif_symmetrized": "data_U2W2C3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.53\n_cell_length_b 3.15\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural U2W2C3\n_chemical_formula_sum 'U4 W4 C6'\n_cell_volume 195.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.1 0.5 0.33 1.0\n W W1 4 0.15 0.0 0.87 1.0\n C C2 4 0.25 0.5 0.74 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2W2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 5.56\n_cell_length_c 5.98\n_cell_angle_alpha 104.42\n_cell_angle_beta 105.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2W2C3\n_chemical_formula_sum 'U2 W2 C3'\n_cell_volume 97.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6 0.33 0.2 1.0\n U U1 1 0.4 0.67 0.8 1.0\n W W2 1 0.85 0.13 0.69 1.0\n W W3 1 0.15 0.87 0.31 1.0\n C C4 1 0.25 0.26 0.5 1.0\n C C5 1 0.75 0.74 0.5 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "U\nU 1 3.8\nW 2 3.3 1 55\nW 1 3.3 2 55 3 180\nC 3 2.1 1 48 2 51\nC 4 2.1 2 48 1 -51\nC 1 2.5 5 72 3 116", + "mbid": "mb-log-kvrh-10925", + "atom_sequences": "U U W W C C C", + "atom_sequences_plusplus": "U U W W C C C 3.15 5.56 5.98 104 105 90", + "crystal_text_llm": "3.1 5.6 6.0\n104 105 90\nU\n0.60 0.33 0.20\nU\n0.40 0.67 0.80\nW\n0.85 0.13 0.69\nW\n0.15 0.87 0.31\nC\n0.25 0.26 0.50\nC\n0.75 0.74 0.50\nC\n0.00 0.00 0.00", + "slices": "U U W W C C C 0 6 o o o 0 6 + o o 0 4 o o o 0 4 + o o 0 5 o o o 1 4 o o o 1 5 - o o 1 5 o o o 1 6 o + + 1 6 + + + 2 5 o - o 2 4 o o o 2 4 + o o 2 6 + o + 3 5 - o o 3 5 o o o 3 6 o + o 3 4 o + o " + }, + { + "local_env": "P-6m2\nSi (1c) [Si]1[Mo]2345[Mo]671([Si]2)[Si]1285[Mo]59%103[Mo]3%1141[Mo]62([Mo]785([Si]9)[Si]%10)([Si]3)[Si]%11\nMo (1f) [Si]12[Mo@]34[Mo@@]51[Si]3[Mo]1362[Si]2[Mo@@]75[Si]1[Mo@@]27[Mo@@]12[Mo@@]4([Si]31)[Si]62", + "composition": "MoSi", + "cif_symmetrized": "data_SiMo\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural SiMo\n_chemical_formula_sum 'Si1 Mo1'\n_cell_volume 29.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.67 0.0 1.0\n Mo Mo1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_SiMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiMo\n_chemical_formula_sum 'Si1 Mo1'\n_cell_volume 29.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.67 0.25 1.0\n Mo Mo1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Si\nMo 1 2.5", + "mbid": "mb-log-kvrh-10931", + "atom_sequences": "Si Mo", + "atom_sequences_plusplus": "Si Mo 3.13 3.13 3.52 90 90 120", + "crystal_text_llm": "3.1 3.1 3.5\n90 90 119\nSi\n0.33 0.67 0.25\nMo\n0.67 0.33 0.75", + "slices": "Si Mo 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "P4_2/mmc\nY (2e) [C]1[C]=BB=[C][C](B=B1)[Y]1[C]2[C]=BB=[C][C]1B=B2\nC (4k) [B][C]([C])[B]\nB (4m) [B]B([C])[C]", + "composition": "C4B4Y2", + "cif_symmetrized": "data_Y(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Y(BC)2\n_chemical_formula_sum 'Y2 B4 C4'\n_cell_volume 104.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.0 1.0\n C C2 4 0.19 0.5 0.5 1.0\n", + "cif_p1": "data_Y(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(BC)2\n_chemical_formula_sum 'Y2 B4 C4'\n_cell_volume 104.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.75 1.0\n Y Y1 1 0.0 0.0 0.25 1.0\n B B2 1 0.22 0.5 0.0 1.0\n B B3 1 0.78 0.5 0.0 1.0\n B B4 1 0.5 0.22 0.5 1.0\n B B5 1 0.5 0.78 0.5 1.0\n C C6 1 0.5 0.19 0.0 1.0\n C C7 1 0.5 0.81 0.0 1.0\n C C8 1 0.81 0.5 0.5 1.0\n C C9 1 0.19 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.6\nB 2 2.7 1 131\nB 3 2.2 2 107 1 74\nB 1 2.7 2 49 4 -9\nB 5 2.2 4 74 3 -85\nC 3 1.6 4 48 2 -44\nC 3 1.6 4 48 7 180\nC 5 1.6 6 48 4 73\nC 6 1.6 5 48 9 -180", + "mbid": "mb-log-kvrh-10944", + "atom_sequences": "Y Y B B B B C C C C", + "atom_sequences_plusplus": "Y Y B B B B C C C C 3.8 3.8 7.24 90 90 90", + "crystal_text_llm": "3.8 3.8 7.2\n90 90 90\nY\n0.00 0.00 0.75\nY\n0.00 0.00 0.25\nB\n0.22 0.50 0.00\nB\n0.78 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.50 0.78 0.50\nC\n0.50 0.19 0.00\nC\n0.50 0.81 0.00\nC\n0.81 0.50 0.50\nC\n0.19 0.50 0.50", + "slices": "Y Y B B B B C C C C 0 8 - - o 0 8 - o o 0 5 - - o 0 5 o - o 0 7 - - + 0 7 o - + 0 3 - - + 0 3 - o + 0 4 - o o 0 4 o o o 0 6 - o + 0 6 o o + 0 9 o - o 0 9 o o o 0 2 o - + 0 2 o o + 1 7 - - o 1 7 o - o 1 3 - - o 1 3 - o o 1 8 - - o 1 8 - o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 9 o - o 1 9 o o o 2 3 - o o 2 6 o o o 2 7 o o o 3 6 o o o 3 7 o o o 4 9 o o o 4 5 o - o 4 8 o o o 5 9 o o o 5 8 o o o 6 7 o - o 8 9 + o o " + }, + { + "local_env": "P4_2/mmc\nCa (2e) B1=[C][C]=BB=[C][C]=B1.[Ca][C]1B=B[C][C]=BB=[C]1\nC (4k) [C][C]1[B][B]1\nB (4m) [B]B([C])[C]", + "composition": "C4B4Ca2", + "cif_symmetrized": "data_Ca(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Ca(BC)2\n_chemical_formula_sum 'Ca2 B4 C4'\n_cell_volume 109.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.0 1.0\n C C2 4 0.18 0.5 0.5 1.0\n", + "cif_p1": "data_Ca(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(BC)2\n_chemical_formula_sum 'Ca2 B4 C4'\n_cell_volume 109.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.75 1.0\n Ca Ca9 1 0.0 0.0 0.25 1.0\n B B0 1 0.5 0.78 0.5 1.0\n B B1 1 0.22 0.5 0.0 1.0\n B B2 1 0.5 0.22 0.5 1.0\n B B3 1 0.78 0.5 0.0 1.0\n C C4 1 0.5 0.82 0.0 1.0\n C C5 1 0.82 0.5 0.5 1.0\n C C6 1 0.18 0.5 0.5 1.0\n C C7 1 0.5 0.18 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nB 1 4.0 2 62\nB 2 2.8 3 72 1 173\nB 3 2.1 1 42 2 -53\nB 4 2.1 2 107 3 65\nC 4 1.6 6 48 3 74\nC 5 1.6 3 48 6 74\nC 3 1.6 5 48 8 180\nC 6 1.6 4 48 7 -180", + "mbid": "mb-log-kvrh-10945", + "atom_sequences": "Ca Ca B B B B C C C C", + "atom_sequences_plusplus": "Ca Ca B B B B C C C C 3.79 3.79 7.62 90 90 90", + "crystal_text_llm": "3.8 3.8 7.6\n90 90 90\nCa\n0.00 0.00 0.75\nCa\n0.00 0.00 0.25\nB\n0.50 0.78 0.50\nB\n0.22 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.78 0.50 0.00\nC\n0.50 0.82 0.00\nC\n0.82 0.50 0.50\nC\n0.18 0.50 0.50\nC\n0.50 0.18 0.00", + "slices": "Ca Ca B B B B C C C C 0 7 - - o 0 7 - o o 0 2 - - o 0 2 o - o 0 6 - - + 0 6 o - + 0 5 - - + 0 5 - o + 0 4 - o o 0 4 o o o 0 9 - o + 0 9 o o + 0 8 o - o 0 8 o o o 0 3 o - + 0 3 o o + 1 6 - - o 1 6 o - o 1 5 - - o 1 5 - o o 1 7 - - o 1 7 - o o 1 2 - - o 1 2 o - o 1 9 - o o 1 9 o o o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 8 o - o 1 8 o o o 2 8 o o o 2 7 o o o 2 4 o + o 3 5 - o o 3 9 o o o 3 6 o o o 4 8 o o o 4 7 o o o 5 9 o o o 5 6 o o o 6 9 o + o 7 8 + o o " + }, + { + "local_env": "P4_2/mmc\nDy (2e) B1=[C][C]2B=B[C]([C]=B1)[Dy]2.B1=[C][C]=BB=[C][C]=B1\nB (4k) [B]B([C])[C]\nC (4m) [B][C]([C])[B]", + "composition": "C4B4Dy2", + "cif_symmetrized": "data_Dy(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Dy(BC)2\n_chemical_formula_sum 'Dy2 B4 C4'\n_cell_volume 103.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.5 1.0\n C C2 4 0.19 0.5 0.0 1.0\n", + "cif_p1": "data_Dy(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(BC)2\n_chemical_formula_sum 'Dy2 B4 C4'\n_cell_volume 103.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy8 1 0.0 0.0 0.75 1.0\n Dy Dy9 1 0.0 0.0 0.25 1.0\n B B0 1 0.78 0.5 0.5 1.0\n B B1 1 0.5 0.78 0.0 1.0\n B B2 1 0.22 0.5 0.5 1.0\n B B3 1 0.5 0.22 0.0 1.0\n C C4 1 0.5 0.81 0.5 1.0\n C C5 1 0.81 0.5 0.0 1.0\n C C6 1 0.19 0.5 0.0 1.0\n C C7 1 0.5 0.19 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nB 1 4.0 2 63\nB 3 3.9 2 60 1 -154\nB 3 2.2 1 41 2 55\nB 4 2.2 2 41 5 133\nC 5 1.6 3 48 4 -73\nC 6 1.6 4 48 3 -73\nC 4 1.6 6 48 8 -180\nC 5 1.6 3 48 7 -180", + "mbid": "mb-log-kvrh-10950", + "atom_sequences": "Dy Dy B B B B C C C C", + "atom_sequences_plusplus": "Dy Dy B B B B C C C C 3.8 3.8 7.21 90 90 90", + "crystal_text_llm": "3.8 3.8 7.2\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nB\n0.78 0.50 0.50\nB\n0.50 0.78 0.00\nB\n0.22 0.50 0.50\nB\n0.50 0.22 0.00\nC\n0.50 0.81 0.50\nC\n0.81 0.50 0.00\nC\n0.19 0.50 0.00\nC\n0.50 0.19 0.50", + "slices": "Dy Dy B B B B C C C C 0 6 - - o 0 6 o - o 0 2 - - o 0 2 - o o 0 7 - - + 0 7 - o + 0 3 - - + 0 3 o - + 0 9 - o o 0 9 o o o 0 5 - o + 0 5 o o + 0 4 o - o 0 4 o o o 0 8 o - + 0 8 o o + 1 7 - - o 1 7 - o o 1 3 - - o 1 3 o - o 1 6 - - o 1 6 o - o 1 2 - - o 1 2 - o o 1 5 - o o 1 5 o o o 1 9 - o o 1 9 o o o 1 8 o - o 1 8 o o o 1 4 o - o 1 4 o o o 2 9 o o o 2 6 o o o 2 4 + o o 3 8 o o o 3 7 o o o 3 5 o + o 4 9 o o o 4 6 o o o 5 8 o o o 5 7 o o o 6 9 o + o 7 8 + o o " + }, + { + "local_env": "I4/mmm\nU (1a) [O][U]([O])([O])([O])([O])[O]\nO (2c) O1[U]234[Sr][U]1([Sr]2)([Sr]3)[Sr]4\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Sr]O[U]", + "composition": "O4Sr2U", + "cif_symmetrized": "data_Sr2UO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2UO4\n_chemical_formula_sum 'Sr4 U2 O8'\n_cell_volume 252.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.35 1.0\n U U1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.17 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2UO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 7.17\n_cell_angle_alpha 107.94\n_cell_angle_beta 107.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2UO4\n_chemical_formula_sum 'Sr2 U1 O4'\n_cell_volume 126.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.35 0.35 0.7 1.0\n Sr Sr5 1 0.65 0.65 0.3 1.0\n U U6 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.0 0.5 0.0 1.0\n O O2 1 0.17 0.17 0.34 1.0\n O O3 1 0.83 0.83 0.66 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nU 2 3.7 1 72\nO 3 2.2 2 53 1 -118\nO 3 2.2 2 53 4 -125\nO 3 2.2 1 0 5 36\nO 2 2.4 1 50 6 180", + "mbid": "mb-log-kvrh-10951", + "atom_sequences": "Sr Sr U O O O O", + "atom_sequences_plusplus": "Sr Sr U O O O O 4.42 4.42 7.17 107 107 90", + "crystal_text_llm": "4.4 4.4 7.2\n107 107 89\nSr\n0.35 0.35 0.70\nSr\n0.65 0.65 0.30\nU\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.17 0.17 0.34\nO\n0.83 0.83 0.66", + "slices": "Sr Sr U O O O O 0 5 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 o o + 0 4 + o + 0 3 o o + 0 3 o + + 1 3 o o o 1 3 o + o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o o o 2 6 - - - 2 4 o o o 2 4 o - o 2 3 - o o 2 3 o o o 2 5 o o o " + }, + { + "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3Sr", + "cif_symmetrized": "data_SrIrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrIrO3\n_chemical_formula_sum 'Sr1 Ir1 O3'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIrO3\n_chemical_formula_sum 'Sr1 Ir1 O3'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sr\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-10970", + "atom_sequences": "Sr Ir O O O", + "atom_sequences_plusplus": "Sr Ir O O O 4.0 4.0 4.0 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Sr Ir O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Cmmm\nZn (1a) [O][Zn]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Zn]O[Re].[Zn]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Zn]", + "composition": "O4ReZn", + "cif_symmetrized": "data_ZnReO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.55\n_cell_length_b 6.73\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ZnReO4\n_chemical_formula_sum 'Zn2 Re2 O8'\n_cell_volume 137.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.31 0.0 1.0\n O O3 4 0.22 0.0 0.5 1.0\n", + "cif_p1": "data_ZnReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnReO4\n_chemical_formula_sum 'Zn1 Re1 O4'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.78 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n O O5 1 0.78 0.22 0.5 1.0\n", + "zmatrix": "Zn\nRe 1 3.7\nO 2 1.9 1 90\nO 2 2.0 1 26 3 -90\nO 2 2.0 4 78 3 -90\nO 2 1.9 4 90 5 -90", + "mbid": "mb-log-kvrh-10972", + "atom_sequences": "Zn Re O O O O", + "atom_sequences_plusplus": "Zn Re O O O O 4.69 4.69 3.11 90 90 88", + "crystal_text_llm": "4.7 4.7 3.1\n90 90 88\nZn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.22 0.78 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.78 0.22 0.50", + "slices": "Zn Re O O O O 0 4 - - o 0 5 - o - 0 5 - o o 0 2 o - - 0 2 o - o 0 3 o o o 1 3 o o o 1 3 o o + 1 2 o o o 1 5 o o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nP (1a) [Ca]1[Ca][Ca][Ca]1.[Ca][Ca][Ca].[Ca][Ca].[P].[Ca].[Ca].[Ca]\nP (1b) [Ca]P1([Ca])([Ca])[Ca][Ca][Ca]1\nCa (3c) [P][Ca][P]", + "composition": "Ca3P2", + "cif_symmetrized": "data_Ca3P2\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3P2\n_chemical_formula_sum 'Ca3 P2'\n_cell_volume 149.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.5 0.5 1.0\n P P1 1 0.0 0.0 0.0 1.0\n P P2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3P2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3P2\n_chemical_formula_sum 'Ca3 P2'\n_cell_volume 149.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.5 1.0\n Ca Ca1 1 0.5 0.0 0.5 1.0\n Ca Ca2 1 0.5 0.5 0.0 1.0\n P P3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 1 3.8 2 60\nP 1 3.8 2 60 3 71\nP 1 2.7 2 45 3 -55", + "mbid": "mb-log-kvrh-10973", + "atom_sequences": "Ca Ca Ca P P", + "atom_sequences_plusplus": "Ca Ca Ca P P 5.31 5.31 5.31 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCa\n0.00 0.50 0.50\nCa\n0.50 0.00 0.50\nCa\n0.50 0.50 0.00\nP\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", + "slices": "Ca Ca Ca P P 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Amm2\nCo (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg]\nCd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co]\nMg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg]\nMg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1\nMg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]", + "composition": "CdCoMg6", + "cif_symmetrized": "data_Mg6CdCo\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.9\n_cell_length_b 6.16\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg12 Cd2 Co2'\n_cell_volume 318.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.42 1.0\n Mg Mg1 4 0.5 0.24 0.09 1.0\n Mg Mg2 2 0.0 0.0 0.67 1.0\n Mg Mg3 2 0.5 0.0 0.83 1.0\n Cd Cd4 2 0.5 0.0 0.33 1.0\n Co Co5 2 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Mg6CdCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11\n_cell_length_b 6.11\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg6 Cd1 Co1'\n_cell_volume 159.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.64 0.75 1.0\n Mg Mg4 1 0.86 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.33 0.17 0.75 1.0\n Co Co7 1 0.15 0.35 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 1 3.1 2 30\nMg 3 3.0 1 60 2 -68\nMg 2 3.1 4 92 3 132\nMg 3 3.0 2 60 4 56\nCd 4 2.9 2 46 6 -92\nCo 4 2.9 1 59 7 -2", + "mbid": "mb-log-kvrh-10976", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Co", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 119\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.64 0.75\nMg\n0.86 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75\nCo\n0.15 0.35 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + " + }, + { + "local_env": "C2/c\nBa (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", + "composition": "C4Ba2", + "cif_symmetrized": "data_BaC2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.66\n_cell_length_b 4.78\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba4 C8'\n_cell_volume 286.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.19 0.25 1.0\n C C1 8 0.24 0.65 0.45 1.0\n", + "cif_p1": "data_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.34\n_cell_angle_alpha 72.96\n_cell_angle_beta 72.96\n_cell_angle_gamma 63.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba2 C4'\n_cell_volume 143.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.81 0.19 0.25 1.0\n Ba Ba5 1 0.19 0.81 0.75 1.0\n C C0 1 0.11 0.41 0.45 1.0\n C C1 1 0.59 0.89 0.05 1.0\n C C2 1 0.41 0.11 0.95 1.0\n C C3 1 0.89 0.59 0.55 1.0\n", + "zmatrix": "Ba\nBa 1 5.1\nC 1 3.0 2 45\nC 1 3.0 3 84 2 -83\nC 2 3.0 3 82 1 -85\nC 2 3.0 1 45 5 90", + "mbid": "mb-log-kvrh-10978", + "atom_sequences": "Ba Ba C C C C", + "atom_sequences_plusplus": "Ba Ba C C C C 4.51 4.51 8.34 72 72 63", + "crystal_text_llm": "4.5 4.5 8.3\n72 72 63\nBa\n0.81 0.19 0.25\nBa\n0.19 0.81 0.75\nC\n0.11 0.41 0.45\nC\n0.59 0.89 0.05\nC\n0.41 0.11 0.95\nC\n0.89 0.59 0.55", + "slices": "Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - " + }, + { + "local_env": "Pm-3m\nNi (1a) [Cr@@]123[Cr@]45[Cr@]63[Cr]378[Cr@@]92[Cr@]21[Cr@@]14[Cr]4%105[Cr]567[Ni]6784[Cr]421[Cr]396[Cr]%10574\nCr (3c) [Cr@]123[Ni@@]45[Cr@]63[Cr]378[Cr@@]92[Ni@@]21[Cr@@]15[Cr]5%104[Ni]467[Cr]6785[Cr]521[Ni]396[Cr]%10475", + "composition": "Cr3Ni", + "cif_symmetrized": "data_Cr3Ni\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.5 1.0\n Cr Cr1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cr\nCr 1 2.5\nCr 1 2.5 2 60\nNi 1 2.5 2 60 3 -71", + "mbid": "mb-log-kvrh-10980", + "atom_sequences": "Cr Cr Cr Ni", + "atom_sequences_plusplus": "Cr Cr Cr Ni 3.57 3.57 3.57 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.50 0.50\nCr\n0.50 0.50 0.00\nCr\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00", + "slices": "Cr Cr Cr Ni 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + } +] \ No newline at end of file diff --git a/kvrh/fold_0/train.json b/kvrh/fold_0/train.json new file mode 100644 index 0000000000000000000000000000000000000000..cf9ac50843e670e2d41e15f0aa3381e043c96ed1 --- /dev/null +++ b/kvrh/fold_0/train.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c97a4a3a733daba26d73238c46e432de3baef5b1d4cb306203caef2af43cd5b0 +size 15189008 diff --git a/kvrh/fold_1/test.json b/kvrh/fold_1/test.json new file mode 100644 index 0000000000000000000000000000000000000000..477d7de34e1c2827e5fd169c68a52ecb5c22593f --- /dev/null +++ b/kvrh/fold_1/test.json @@ -0,0 +1,18446 @@ +[ + { + "local_env": "Pm-3m\nTm (1a) [Al][Tm]([Al])([Al])([Al])([Al])[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nAl (3c) [Al]1[Tm]234[Al][Tm]561[Al]14[Tm]47([Al]2)([Al]3)[Tm]1([Al]5)([Al]6)([Al]4)[Al]7", + "composition": "Al3Tm", + "cif_symmetrized": "data_TmAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmAl3\n_chemical_formula_sum 'Tm1 Al3'\n_cell_volume 75.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TmAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAl3\n_chemical_formula_sum 'Tm1 Al3'\n_cell_volume 75.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tm\nAl 1 3.0\nAl 2 3.0 1 60\nAl 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-00011", + "atom_sequences": "Tm Al Al Al", + "atom_sequences_plusplus": "Tm Al Al Al 4.22 4.22 4.22 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTm\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50", + "slices": "Tm Al Al Al 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "R-3m\nHg (1a) [O][Hg][O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Hg].[Ca][Ca]", + "composition": "CaHgO2", + "cif_symmetrized": "data_CaHgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 18.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaHgO2\n_chemical_formula_sum 'Ca3 Hg3 O6'\n_cell_volume 216.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 -0.0 -0.0 0.5 1.0\n Hg Hg1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CaHgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 6.64\n_cell_angle_alpha 31.84\n_cell_angle_beta 31.84\n_cell_angle_gamma 31.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHgO2\n_chemical_formula_sum 'Ca1 Hg1 O2'\n_cell_volume 72.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.5 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Ca\nHg 1 9.4\nO 1 7.4 2 180\nO 2 2.0 1 0 3 90", + "mbid": "mb-log-kvrh-00015", + "atom_sequences": "Ca Hg O O", + "atom_sequences_plusplus": "Ca Hg O O 6.64 6.64 6.64 31 31 31", + "crystal_text_llm": "6.6 6.6 6.6\n31 31 31\nCa\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Ca Hg O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "Cmcm\nCu (2c) [O][Cu]([O])([O])[O]\nRb (2c) [O][Rb].[O].[O].[O].[O].[O]\nO (4f) [Cu]O[Cu]", + "composition": "Cu2O4Rb2", + "cif_symmetrized": "data_RbCuO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.93\n_cell_length_b 11.93\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural RbCuO2\n_chemical_formula_sum 'Rb4 Cu4 O8'\n_cell_volume 324.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.31 0.25 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n O O2 8 0.0 0.1 0.5 1.0\n", + "cif_p1": "data_RbCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 5.51\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuO2\n_chemical_formula_sum 'Rb2 Cu2 O4'\n_cell_volume 162.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb6 1 0.31 0.75 0.62 1.0\n Rb Rb7 1 0.69 0.25 0.38 1.0\n Cu Cu4 1 1.0 0.25 1.0 1.0\n Cu Cu5 1 0.0 0.75 0.0 1.0\n O O0 1 0.9 0.5 0.79 1.0\n O O1 1 0.1 0.5 0.21 1.0\n O O2 1 0.9 1.0 0.79 1.0\n O O3 1 0.1 0.0 0.21 1.0\n", + "zmatrix": "Rb\nRb 1 4.0\nCu 2 3.7 1 69\nCu 1 3.7 2 69 3 -180\nO 3 1.8 2 49 1 -42\nO 4 1.8 1 49 2 42\nO 5 2.7 1 63 3 -133\nO 6 2.7 2 63 4 133", + "mbid": "mb-log-kvrh-00018", + "atom_sequences": "Rb Rb Cu Cu O O O O", + "atom_sequences_plusplus": "Rb Rb Cu Cu O O O O 4.93 5.51 6.46 90 112 90", + "crystal_text_llm": "4.9 5.5 6.5\n90 112 90\nRb\n0.31 0.75 0.62\nRb\n0.69 0.25 0.38\nCu\n1.00 0.25 1.00\nCu\n0.00 0.75 0.00\nO\n0.90 0.50 0.79\nO\n0.10 0.50 0.21\nO\n0.90 1.00 0.79\nO\n0.10 0.00 0.21", + "slices": "Rb Rb Cu Cu O O O O 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o + o 0 3 o o + 0 3 + o + 0 6 - o o 0 6 o o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 2 - o - 1 2 o o - 1 6 o - o 1 4 o o o 2 6 o - o 2 4 o o o 2 7 + o + 2 5 + o + 3 4 - o - 3 6 - o - 3 5 o o o 3 7 o + o " + }, + { + "local_env": "Immm\nBa (1a) [Al]1[Al]2[Ba][Al@]34[Si@]56[Ba][Si@@]1([Ba]5)[Al][Al@@]1([Si@@]52[Ba][Si@@]([Ba]5)([Al]3)[Al][Al]6[Ba]1)[Ba]4\nAl (2i) [Ba][Al]([Al@]1([Ba])[Si]2[Ba][Si]1[Ba]2)([Ba])[Ba]\nBa (2j) [Al]1[Si]2[Ba][Si@]34[Al][Si@]5([Ba][Si]1[Ba][Si@@]([Ba]2)([Ba]4)[Ba]5)[Ba]3\nSi (2j) [Al][Si]([Ba])([Ba])([Ba])([Ba])[Al]", + "composition": "Al2Ba3Si2", + "cif_symmetrized": "data_Ba3(AlSi)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.31\n_cell_length_b 5.13\n_cell_length_c 20.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ba3(AlSi)2\n_chemical_formula_sum 'Ba6 Al4 Si4'\n_cell_volume 444.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.5 0.32 1.0\n Ba Ba1 2 0.0 0.0 0.0 1.0\n Al Al2 4 0.0 0.0 0.43 1.0\n Si Si3 4 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Ba3(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 5.13\n_cell_length_c 10.59\n_cell_angle_alpha 104.03\n_cell_angle_beta 101.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(AlSi)2\n_chemical_formula_sum 'Ba3 Al2 Si2'\n_cell_volume 222.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.5 0.0 0.0 1.0\n Ba Ba5 1 0.82 0.82 0.63 1.0\n Ba Ba6 1 0.18 0.18 0.37 1.0\n Al Al0 1 0.07 0.57 0.13 1.0\n Al Al1 1 0.93 0.43 0.87 1.0\n Si Si2 1 0.63 0.63 0.27 1.0\n Si Si3 1 0.37 0.37 0.73 1.0\n", + "zmatrix": "Ba\nBa 1 6.8\nBa 2 4.3 1 37\nAl 3 3.5 1 54 2 76\nAl 2 3.5 3 89 4 -180\nSi 4 2.6 3 69 2 35\nSi 5 2.6 2 69 3 -35", + "mbid": "mb-log-kvrh-00021", + "atom_sequences": "Ba Ba Ba Al Al Si Si", + "atom_sequences_plusplus": "Ba Ba Ba Al Al Si Si 4.31 5.13 10.59 104 101 90", + "crystal_text_llm": "4.3 5.1 10.6\n104 101 90\nBa\n0.50 0.00 0.00\nBa\n0.82 0.82 0.63\nBa\n0.18 0.18 0.37\nAl\n0.07 0.57 0.13\nAl\n0.93 0.43 0.87\nSi\n0.63 0.63 0.27\nSi\n0.37 0.37 0.73", + "slices": "Ba Ba Ba Al Al Si Si 0 6 o - - 0 6 o o - 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 1 - - - 0 1 o - - 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 + o o 0 0 + o o 0 5 o - o 0 5 o o o 1 5 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 6 o o o 3 4 - o - 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o " + }, + { + "local_env": "P-62c\nSb (2b) [Li][Sb]([Li])[Li].[Li][Sb][Li].[Li][Sb].[Li].[Li].[Li]\nSb (4f) [Li][Sb]([Li])[Li].[Li][Sb]([Li])[Li].[Li][Sb]([Li])[Li]\nLi (6g) [Li][Sb]([Li])[Li].[Li][Sb]([Li])[Li].[Li][Sb].[Li][Sb].[Li]\nLi (6h) [Li][Sb]([Li])[Li].[Li][Sb][Sb]([Li])[Li].[Li][Sb].[Li][Sb].[Li]", + "composition": "Li12Sb6", + "cif_symmetrized": "data_Li2Sb\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural Li2Sb\n_chemical_formula_sum 'Li12 Sb6'\n_cell_volume 359.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.29 0.0 1.0\n Li Li1 6 0.01 0.64 0.75 1.0\n Sb Sb2 4 0.33 0.67 0.02 1.0\n Sb Sb3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Li2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sb\n_chemical_formula_sum 'Li12 Sb6'\n_cell_volume 359.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.0 0.0 1.0\n Li Li1 1 0.71 0.71 0.5 1.0\n Li Li2 1 0.0 0.29 0.5 1.0\n Li Li3 1 0.0 0.29 0.0 1.0\n Li Li4 1 0.71 0.71 0.0 1.0\n Li Li5 1 0.29 0.0 0.5 1.0\n Li Li6 1 0.64 0.01 0.25 1.0\n Li Li7 1 0.37 0.36 0.25 1.0\n Li Li8 1 0.99 0.63 0.25 1.0\n Li Li9 1 0.63 0.99 0.75 1.0\n Li Li10 1 0.36 0.37 0.75 1.0\n Li Li11 1 0.01 0.64 0.75 1.0\n Sb Sb12 1 0.0 0.0 0.25 1.0\n Sb Sb13 1 0.0 0.0 0.75 1.0\n Sb Sb14 1 0.33 0.67 0.02 1.0\n Sb Sb15 1 0.33 0.67 0.48 1.0\n Sb Sb16 1 0.67 0.33 0.98 1.0\n Sb Sb17 1 0.67 0.33 0.52 1.0\n", + "zmatrix": "Li\nLi 1 5.9\nLi 2 4.9 1 56\nLi 3 3.3 1 51 2 106\nLi 2 3.3 1 56 4 -76\nLi 1 3.3 3 51 2 74\nLi 1 3.2 6 59 5 83\nLi 6 3.1 1 58 5 24\nLi 2 3.1 5 58 7 53\nLi 2 3.1 8 121 3 -26\nLi 3 3.1 2 39 6 58\nLi 3 3.2 11 86 10 -39\nSb 3 2.8 4 55 1 -30\nSb 3 2.8 6 45 11 -82\nSb 4 2.8 5 30 8 119\nSb 3 2.8 2 30 15 -59\nSb 11 3.0 2 86 6 86\nSb 2 2.8 6 30 17 59", + "mbid": "mb-log-kvrh-00024", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Sb Sb Sb Sb Sb Sb 7.95 7.95 6.57 90 90 120", + "crystal_text_llm": "8.0 8.0 6.6\n90 90 119\nLi\n0.29 0.00 0.00\nLi\n0.71 0.71 0.50\nLi\n0.00 0.29 0.50\nLi\n0.00 0.29 0.00\nLi\n0.71 0.71 0.00\nLi\n0.29 0.00 0.50\nLi\n0.64 0.01 0.25\nLi\n0.37 0.36 0.25\nLi\n0.99 0.63 0.25\nLi\n0.63 0.99 0.75\nLi\n0.36 0.37 0.75\nLi\n0.01 0.64 0.75\nSb\n0.00 0.00 0.25\nSb\n0.00 0.00 0.75\nSb\n0.33 0.67 0.02\nSb\n0.33 0.67 0.48\nSb\n0.67 0.33 0.98\nSb\n0.67 0.33 0.52", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Sb Sb Sb Sb Sb Sb 0 11 o - - 0 8 - - o 0 13 o o - 0 10 o o - 0 12 o o o 0 7 o o o 0 9 o - - 0 14 o - o 0 16 o o - 0 5 o o - 0 5 o o o 0 6 o o o 1 15 o o o 1 7 o o o 1 10 o o o 1 6 o + o 1 9 o o o 1 8 o o o 1 11 + o o 1 17 o o o 1 12 + + o 1 4 o o o 1 4 o o + 1 13 + + o 2 6 - o o 2 9 - - o 2 8 - o o 2 11 o o o 2 17 - o o 2 12 o o o 2 13 o o o 2 15 o o o 2 7 o o o 2 3 o o o 2 3 o o + 2 10 o o o 3 9 - - - 3 6 - o o 3 11 o o - 3 16 - o - 3 8 - o o 3 13 o o - 3 12 o o o 3 10 o o - 3 14 o o o 3 7 o o o 4 10 o o - 4 14 o o o 4 7 o o o 4 9 o o - 4 6 o + o 4 11 + o - 4 16 o o - 4 8 o o o 4 13 + + - 4 12 + + o 5 8 - - o 5 11 o - o 5 12 o o o 5 7 o o o 5 13 o o o 5 10 o o o 5 15 o - o 5 9 o - o 5 6 o o o 5 17 o o o 6 14 o - o 6 15 o - o 6 16 o o - 6 17 o o o 6 9 o - - 6 9 o - o 6 12 + o o 7 12 o o o 7 14 o o o 7 10 o o - 7 10 o o o 7 15 o o o 7 16 o o - 7 17 o o o 8 16 o o - 8 17 o o o 8 12 + + o 8 14 + o o 8 11 + o - 8 11 + o o 8 15 + o o 9 15 o o o 9 14 o o + 9 17 o + o 9 16 o + o 9 13 + + o 10 13 o o o 10 15 o o o 10 14 o o + 10 17 o o o 10 16 o o o 11 17 - o o 11 16 - o o 11 13 o + o 11 15 o o o 11 14 o o + 12 13 o o - 12 13 o o o 14 15 o o o 16 17 o o o " + }, + { + "local_env": "P-3m1\nPd (1a) [Te][Pd]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Pd][Te][Pd].[Pd].[Te].[Te].[Te]", + "composition": "PdTe2", + "cif_symmetrized": "data_Te2Pd\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Te2Pd\n_chemical_formula_sum 'Te2 Pd1'\n_cell_volume 75.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.33 0.67 0.26 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Pd\n_chemical_formula_sum 'Te2 Pd1'\n_cell_volume 75.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.33 0.67 0.26 1.0\n Te Te2 1 0.67 0.33 0.74 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 3.4\nPd 1 2.7 2 93", + "mbid": "mb-log-kvrh-00029", + "atom_sequences": "Te Te Pd", + "atom_sequences_plusplus": "Te Te Pd 4.12 4.12 5.17 90 90 120", + "crystal_text_llm": "4.1 4.1 5.2\n90 90 120\nTe\n0.33 0.67 0.26\nTe\n0.67 0.33 0.74\nPd\n0.00 0.00 0.00", + "slices": "Te Te Pd 0 2 o + o 0 2 o o o 0 2 + + o 1 2 o o + 1 2 + o + 1 2 + + + " + }, + { + "local_env": "Cmcm\nCu (2b) [Cu]1[P][Cu]21[Cu][P]2\nP (2c) [Cu]1[Cu][P]1\nK (4g) [K]P1[Cu][Cu]1.[K]P([K])[K].[K][P][Cu][Cu]([P][K])[K].[K]", + "composition": "Cu2K4P2", + "cif_symmetrized": "data_K2CuP\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 9.91\n_cell_length_b 7.43\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2CuP\n_chemical_formula_sum 'K8 Cu4 P4'\n_cell_volume 426.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.14 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n P P2 4 0.0 0.27 0.25 1.0\n", + "cif_p1": "data_K2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 6.19\n_cell_length_c 6.19\n_cell_angle_alpha 106.26\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuP\n_chemical_formula_sum 'K4 Cu2 P2'\n_cell_volume 213.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.31 0.98 1.0\n K K3 1 0.75 0.98 0.31 1.0\n K K4 1 0.25 0.69 0.02 1.0\n K K5 1 0.25 0.02 0.69 1.0\n Cu Cu6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.5 0.5 1.0\n P P0 1 0.75 0.73 0.73 1.0\n P P1 1 0.25 0.27 0.27 1.0\n", + "zmatrix": "K\nK 1 6.6\nK 2 3.6 1 90\nK 1 3.6 3 61 2 -180\nCu 1 3.7 4 61 2 0\nCu 5 2.9 3 67 4 -40\nP 5 2.3 2 62 1 15\nP 5 2.3 6 50 3 -72", + "mbid": "mb-log-kvrh-00035", + "atom_sequences": "K K K K Cu Cu P P", + "atom_sequences_plusplus": "K K K K Cu Cu P P 5.79 6.19 6.19 106 90 90", + "crystal_text_llm": "5.8 6.2 6.2\n106 90 90\nK\n0.75 0.31 0.98\nK\n0.75 0.98 0.31\nK\n0.25 0.69 0.02\nK\n0.25 0.02 0.69\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nP\n0.75 0.73 0.73\nP\n0.25 0.27 0.27", + "slices": "K K K K Cu Cu P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 6 o o - 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o + - 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 6 - - o 3 6 o - o 3 4 o - o 3 4 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o " + }, + { + "local_env": "R-3\nSb (1a) F[Sb](F)F.[F].[F].[F]\nCs (1b) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6f) F[Sb]", + "composition": "CsF6Sb", + "cif_symmetrized": "data_CsSbF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 8.12\n_cell_length_b 8.12\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CsSbF6\n_chemical_formula_sum 'Cs3 Sb3 F18'\n_cell_volume 477.45\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 3 0.0 0.0 0.5 1.0\n Sb Sb1 3 0.0 0.0 0.0 1.0\n F F2 18 0.07 0.22 0.13 1.0\n", + "cif_p1": "data_CsSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 96.19\n_cell_angle_beta 96.19\n_cell_angle_gamma 96.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSbF6\n_chemical_formula_sum 'Cs1 Sb1 F6'\n_cell_volume 159.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.5 0.5 0.5 1.0\n Sb Sb6 1 0.0 0.0 0.0 1.0\n F F0 1 0.72 0.08 0.8 1.0\n F F1 1 0.08 0.8 0.72 1.0\n F F2 1 0.2 0.28 0.92 1.0\n F F3 1 0.92 0.2 0.28 1.0\n F F4 1 0.28 0.92 0.2 1.0\n F F5 1 0.8 0.72 0.08 1.0\n", + "zmatrix": "Cs\nSb 1 4.2\nF 1 3.2 2 95\nF 1 3.2 2 95 3 -120\nF 1 3.2 4 61 3 16\nF 1 3.2 3 61 2 -82\nF 1 3.2 4 61 2 82\nF 1 3.2 6 61 7 -16", + "mbid": "mb-log-kvrh-00043", + "atom_sequences": "Cs Sb F F F F F F", + "atom_sequences_plusplus": "Cs Sb F F F F F F 5.45 5.45 5.45 96 96 96", + "crystal_text_llm": "5.5 5.5 5.5\n96 96 96\nCs\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nF\n0.72 0.08 0.80\nF\n0.08 0.80 0.72\nF\n0.20 0.28 0.92\nF\n0.92 0.20 0.28\nF\n0.28 0.92 0.20\nF\n0.80 0.72 0.08", + "slices": "Cs Sb F F F F F F 0 4 o o - 0 4 o o o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 7 o o o 0 7 o o + 1 7 - - o 1 2 - o - 1 5 - o o 1 3 o - - 1 6 o - o 1 4 o o - " + }, + { + "local_env": "Fdd2\nO (2a) [Au]O[Au]\nO (4b) [Au]O[Au].[Au]\nAu (4b) [O][Au]([O])([O])[O]", + "composition": "Au4O6", + "cif_symmetrized": "data_Au2O3\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 10.66\n_cell_length_b 13.05\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural Au2O3\n_chemical_formula_sum 'Au16 O24'\n_cell_volume 564.13\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x+1/2, y+1/2, z'\n 14 '-x+1/2, -y+1/2, z'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 16 0.12 0.3 0.0 1.0\n O O1 16 0.02 0.17 0.87 1.0\n O O2 8 0.0 0.0 0.45 1.0\n", + "cif_p1": "data_Au2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 5.7\n_cell_length_c 6.83\n_cell_angle_alpha 83.94\n_cell_angle_beta 72.73\n_cell_angle_gamma 69.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au2O3\n_chemical_formula_sum 'Au4 O6'\n_cell_volume 141.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au6 1 0.93 0.23 0.41 1.0\n Au Au7 1 0.57 0.77 0.59 1.0\n Au Au8 1 0.42 0.27 0.91 1.0\n Au Au9 1 0.59 0.73 0.09 1.0\n O O0 1 0.45 0.5 0.5 1.0\n O O1 1 0.2 0.0 0.0 1.0\n O O2 1 0.77 0.03 0.66 1.0\n O O3 1 0.47 0.97 0.34 1.0\n O O4 1 0.68 0.53 0.84 1.0\n O O5 1 0.05 0.47 0.16 1.0\n", + "zmatrix": "Au\nAu 1 3.1\nAu 1 3.4 2 65\nAu 2 3.4 1 65 3 -142\nO 1 2.0 2 39 3 71\nO 4 5.1 5 75 1 79\nO 1 2.0 3 34 5 -142\nO 2 2.0 4 34 5 -142\nO 2 2.1 3 33 5 -152\nO 6 2.8 4 28 5 66", + "mbid": "mb-log-kvrh-00061", + "atom_sequences": "Au Au Au Au O O O O O O", + "atom_sequences_plusplus": "Au Au Au Au O O O O O O 4.06 5.7 6.83 83 72 69", + "crystal_text_llm": "4.1 5.7 6.8\n83 72 69\nAu\n0.93 0.23 0.41\nAu\n0.57 0.77 0.59\nAu\n0.42 0.27 0.91\nAu\n0.59 0.73 0.09\nO\n0.45 0.50 0.50\nO\n0.20 0.00 0.00\nO\n0.77 0.03 0.66\nO\n0.47 0.97 0.34\nO\n0.68 0.53 0.84\nO\n0.05 0.47 0.16", + "slices": "Au Au Au Au O O O O O O 0 6 o o o 0 4 o o o 0 7 + - o 0 9 + o o 1 4 o o o 1 8 o o o 1 7 o o o 1 6 o + o 2 5 o o + 2 9 o o + 2 6 o o o 2 8 o o o 3 8 o o - 3 5 o + o 3 7 o o o 3 9 + o o " + }, + { + "local_env": "P4/nmm\nBe (2a) [Li][As]1[Be][As]([Li])[Be][As]2[Be][As]([Be]1)[Be]2.[Li].[Li]\nAs (2c) [Be][As]([Be])[Be].[Li].[Li].[Li].[Li].[Li].[Be]\nLi (2c) [Li][As]1[Be][As]([Li])[Be][As]([Be][As]([Be]1)[Li])[Li].[Li][As]", + "composition": "As2Be2Li2", + "cif_symmetrized": "data_LiBeAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LiBeAs\n_chemical_formula_sum 'Li2 Be2 As2'\n_cell_volume 87.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.65 1.0\n Be Be1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_LiBeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBeAs\n_chemical_formula_sum 'Li2 Be2 As2'\n_cell_volume 87.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.25 0.35 1.0\n Li Li1 1 0.75 0.75 0.65 1.0\n Be Be2 1 0.25 0.75 0.0 1.0\n Be Be3 1 0.75 0.25 0.0 1.0\n As As4 1 0.25 0.25 0.78 1.0\n As As5 1 0.75 0.75 0.22 1.0\n", + "zmatrix": "Li\nLi 1 3.3\nBe 1 2.9 2 94\nBe 3 2.7 1 62 2 92\nAs 1 2.7 2 54 3 -152\nAs 4 2.3 3 55 2 -26", + "mbid": "mb-log-kvrh-00075", + "atom_sequences": "Li Li Be Be As As", + "atom_sequences_plusplus": "Li Li Be Be As As 3.75 3.75 6.21 90 90 90", + "crystal_text_llm": "3.7 3.7 6.2\n90 90 90\nLi\n0.25 0.25 0.35\nLi\n0.75 0.75 0.65\nBe\n0.25 0.75 0.00\nBe\n0.75 0.25 0.00\nAs\n0.25 0.25 0.78\nAs\n0.75 0.75 0.22", + "slices": "Li Li Be Be As As 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o - 2 4 o + - 3 4 o o - 3 4 + o - 3 5 o - o 3 5 o o o " + }, + { + "local_env": "Pnnm\nRu (2a) [As][Ru]12([As])([As][Ru][As]1)[As][Ru][As]2\nAs (4g) [Ru][As]1[Ru]([Ru]1[As])[As].[As]", + "composition": "As4Ru2", + "cif_symmetrized": "data_As2Ru\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.49\n_cell_length_b 6.25\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural As2Ru\n_chemical_formula_sum 'As4 Ru2'\n_cell_volume 103.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.17 0.37 0.0 1.0\n Ru Ru1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_As2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 5.49\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2Ru\n_chemical_formula_sum 'As4 Ru2'\n_cell_volume 103.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.5 0.33 0.87 1.0\n As As1 1 0.5 0.67 0.13 1.0\n As As2 1 0.0 0.17 0.37 1.0\n As As3 1 0.0 0.83 0.63 1.0\n Ru Ru4 1 0.5 0.5 0.5 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "As\nAs 1 4.9\nAs 2 3.4 1 46\nAs 1 3.4 2 46 3 -106\nRu 1 2.5 2 0 3 -111\nRu 3 2.5 2 85 5 -155", + "mbid": "mb-log-kvrh-00076", + "atom_sequences": "As As As As Ru Ru", + "atom_sequences_plusplus": "As As As As Ru Ru 3.02 5.49 6.25 90 90 90", + "crystal_text_llm": "3.0 5.5 6.2\n90 90 90\nAs\n0.50 0.33 0.87\nAs\n0.50 0.67 0.13\nAs\n0.00 0.17 0.37\nAs\n0.00 0.83 0.63\nRu\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "As As As As Ru Ru 0 5 o o + 0 5 + o + 0 4 o o o 0 1 o o + 1 5 o + o 1 5 + + o 1 4 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 3 o - o 3 4 - o o 3 4 o o o 3 5 o + + " + }, + { + "local_env": "P6_3/m\nMn (2c) [N][Mn](=[N])[N]\nN (6h) N#[Mn]\nBa (6h) [N][Ba][N].[N].[N].[N]", + "composition": "Ba6Mn2N6", + "cif_symmetrized": "data_Ba3MnN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.29\n_cell_length_b 8.29\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ba3MnN3\n_chemical_formula_sum 'Ba6 Mn2 N6'\n_cell_volume 329.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 6 0.08 0.36 0.75 1.0\n Mn Mn1 2 0.33 0.67 0.25 1.0\n N N2 6 0.13 0.45 0.25 1.0\n", + "cif_p1": "data_Ba3MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.29\n_cell_length_b 8.29\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3MnN3\n_chemical_formula_sum 'Ba6 Mn2 N6'\n_cell_volume 329.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.64 0.72 0.75 1.0\n Ba Ba9 1 0.92 0.64 0.25 1.0\n Ba Ba10 1 0.72 0.08 0.25 1.0\n Ba Ba11 1 0.28 0.92 0.75 1.0\n Ba Ba12 1 0.08 0.36 0.75 1.0\n Ba Ba13 1 0.36 0.28 0.25 1.0\n Mn Mn6 1 0.33 0.67 0.25 1.0\n Mn Mn7 1 0.67 0.33 0.75 1.0\n N N0 1 0.87 0.55 0.75 1.0\n N N1 1 0.32 0.87 0.25 1.0\n N N2 1 0.55 0.68 0.25 1.0\n N N3 1 0.45 0.32 0.75 1.0\n N N4 1 0.68 0.13 0.75 1.0\n N N5 1 0.13 0.45 0.25 1.0\n", + "zmatrix": "Ba\nBa 1 3.9\nBa 2 4.0 1 105\nBa 1 4.0 2 134 3 -118\nBa 1 4.0 4 60 2 -98\nBa 5 3.9 2 33 3 -44\nMn 6 3.3 4 26 5 136\nMn 1 3.3 3 26 2 -136\nN 8 1.7 2 50 1 -68\nN 7 1.7 4 50 1 -136\nN 7 1.7 1 50 6 -64\nN 8 1.7 6 50 1 64\nN 8 1.7 3 50 9 -116\nN 7 1.7 5 50 6 68", + "mbid": "mb-log-kvrh-00083", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Mn Mn N N N N N N", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Mn Mn N N N N N N 8.29 8.29 5.53 90 90 120", + "crystal_text_llm": "8.3 8.3 5.5\n90 90 120\nBa\n0.64 0.72 0.75\nBa\n0.92 0.64 0.25\nBa\n0.72 0.08 0.25\nBa\n0.28 0.92 0.75\nBa\n0.08 0.36 0.75\nBa\n0.36 0.28 0.25\nMn\n0.33 0.67 0.25\nMn\n0.67 0.33 0.75\nN\n0.87 0.55 0.75\nN\n0.32 0.87 0.25\nN\n0.55 0.68 0.25\nN\n0.45 0.32 0.75\nN\n0.68 0.13 0.75\nN\n0.13 0.45 0.25", + "slices": "Ba Ba Ba Ba Ba Ba Mn Mn N N N N N N 0 10 o o o 0 10 o o + 0 12 o + o 0 11 o o o 0 8 o o o 0 7 o o o 1 8 o o - 1 8 o o o 1 10 o o o 1 13 + o o 1 9 + o o 1 6 + o o 2 9 o - o 2 6 o - o 2 12 o o - 2 12 o o o 2 10 o - o 2 13 + o o 3 8 - o o 3 11 o + o 3 9 o o o 3 9 o o + 3 12 o + o 3 7 o + o 4 12 - o o 4 7 - o o 4 8 - o o 4 11 o o o 4 13 o o o 4 13 o o + 5 13 o o o 5 10 o o o 5 6 o o o 5 9 o - o 5 11 o o - 5 11 o o o 6 13 o o o 6 9 o o o 6 10 o o o 7 11 o o o 7 12 o o o 7 8 o o o " + }, + { + "local_env": "P4/nmm\nFe (2b) [Li][Fe]1[As]2[Fe][As]3[Fe]4562[As]1[Fe@]4([As]5[Fe]36([Li])[Li])[Li]\nLi (2c) [Li][As]1[Fe@]23[Fe@@]41[As]([Fe@]14[Fe@@]3([As]2[Li])[As]1[Li])[Li].[Li][As]\nAs (2c) [Li][Fe@]12[Fe][Fe]3([As]1[Fe@]23[Li])([Li])[Li].[Li]", + "composition": "As2Fe2Li2", + "cif_symmetrized": "data_LiFeAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LiFeAs\n_chemical_formula_sum 'Li2 Fe2 As2'\n_cell_volume 87.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.17 1.0\n Fe Fe1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.5 0.73 1.0\n", + "cif_p1": "data_LiFeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeAs\n_chemical_formula_sum 'Li2 Fe2 As2'\n_cell_volume 87.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.75 0.17 1.0\n Li Li1 1 0.25 0.25 0.83 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n Fe Fe3 1 0.25 0.75 0.5 1.0\n As As4 1 0.75 0.75 0.73 1.0\n As As5 1 0.25 0.25 0.27 1.0\n", + "zmatrix": "Li\nLi 1 4.9\nFe 2 2.8 1 29\nFe 3 2.7 2 61 1 0\nAs 3 2.3 4 55 2 -78\nAs 3 2.3 4 55 1 -78", + "mbid": "mb-log-kvrh-00093", + "atom_sequences": "Li Li Fe Fe As As", + "atom_sequences_plusplus": "Li Li Fe Fe As As 3.79 3.79 6.11 90 90 90", + "crystal_text_llm": "3.8 3.8 6.1\n90 90 90\nLi\n0.75 0.75 0.17\nLi\n0.25 0.25 0.83\nFe\n0.75 0.25 0.50\nFe\n0.25 0.75 0.50\nAs\n0.75 0.75 0.73\nAs\n0.25 0.25 0.27", + "slices": "Li Li Fe Fe As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "I4_1/amd\nPr (2a) [O][Pr]([O])([O])([O])([O])[O]\nNa (2b) [O][Na].[O].[O].[O].[O].[O]\nO (4e) [Na][Pr]O[Na].[Na][Pr][Pr]", + "composition": "Na2O4Pr2", + "cif_symmetrized": "data_NaPrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 11.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural NaPrO2\n_chemical_formula_sum 'Na4 Pr4 O8'\n_cell_volume 259.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.5 1.0\n Pr Pr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_NaPrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 6.58\n_cell_angle_alpha 111.39\n_cell_angle_beta 111.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPrO2\n_chemical_formula_sum 'Na2 Pr2 O4'\n_cell_volume 129.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.88 0.12 0.75 1.0\n Na Na5 1 0.12 0.88 0.25 1.0\n Pr Pr6 1 0.62 0.38 0.25 1.0\n Pr Pr7 1 0.38 0.62 0.75 1.0\n O O0 1 0.16 0.41 0.32 1.0\n O O1 1 0.41 0.16 0.82 1.0\n O O2 1 0.59 0.84 0.18 1.0\n O O3 1 0.84 0.59 0.68 1.0\n", + "zmatrix": "Na\nNa 1 6.1\nPr 2 3.4 1 33\nPr 1 3.4 2 33 3 -180\nO 2 2.4 3 46 4 -47\nO 4 2.4 1 46 5 102\nO 3 2.4 2 46 5 180\nO 1 2.4 4 46 3 47", + "mbid": "mb-log-kvrh-00095", + "atom_sequences": "Na Na Pr Pr O O O O", + "atom_sequences_plusplus": "Na Na Pr Pr O O O O 4.8 4.8 6.58 111 111 90", + "crystal_text_llm": "4.8 4.8 6.6\n111 111 90\nNa\n0.88 0.12 0.75\nNa\n0.12 0.88 0.25\nPr\n0.62 0.38 0.25\nPr\n0.38 0.62 0.75\nO\n0.16 0.41 0.32\nO\n0.41 0.16 0.82\nO\n0.59 0.84 0.18\nO\n0.84 0.59 0.68", + "slices": "Na Na Pr Pr O O O O 0 7 o o o 0 7 o - o 0 5 o o o 0 5 + o o 1 6 - o o 1 6 o o o 1 4 o + o 1 4 o o o 2 5 o o - 2 6 o o o 2 6 o - o 2 4 o o o 2 4 + o o 2 7 o o o 3 4 o o o 3 7 - o o 3 7 o o o 3 5 o + o 3 5 o o o 3 6 o o + " + }, + { + "local_env": "P2_13\nPt (4a) [As][Pt]([As])[As]\nAs (4a) [Ba]1[Pt]2[Ba][Pt@@]34[As]2[Pt@@]1([Ba]3)[Ba]4\nBa (4a) [Ba][As]1[Pt]2[Ba][Pt][Ba][Pt][As]3[Ba][Pt@@]41[Ba][Pt]1[As]4[Pt]3[Ba][As]1[Pt][Ba]2", + "composition": "As4Ba4Pt4", + "cif_symmetrized": "data_BaAsPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.83\n_cell_length_b 6.83\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BaAsPt\n_chemical_formula_sum 'Ba4 As4 Pt4'\n_cell_volume 318.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.11 0.11 0.11 1.0\n As As1 4 0.17 0.33 0.67 1.0\n Pt Pt2 4 0.1 0.6 0.9 1.0\n", + "cif_p1": "data_BaAsPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.83\n_cell_length_b 6.83\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAsPt\n_chemical_formula_sum 'Ba4 As4 Pt4'\n_cell_volume 318.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.61 0.39 0.89 1.0\n Ba Ba5 1 0.39 0.89 0.61 1.0\n Ba Ba6 1 0.11 0.11 0.11 1.0\n Ba Ba7 1 0.89 0.61 0.39 1.0\n As As0 1 0.17 0.33 0.67 1.0\n As As1 1 0.67 0.17 0.33 1.0\n As As2 1 0.33 0.67 0.17 1.0\n As As3 1 0.83 0.83 0.83 1.0\n Pt Pt8 1 0.6 0.9 0.1 1.0\n Pt Pt9 1 0.1 0.6 0.9 1.0\n Pt Pt10 1 0.4 0.4 0.4 1.0\n Pt Pt11 1 0.9 0.1 0.6 1.0\n", + "zmatrix": "Ba\nBa 1 4.2\nBa 1 6.6 2 72\nBa 1 4.2 2 60 3 79\nAs 1 3.4 2 65 3 -33\nAs 4 3.4 1 65 3 -33\nAs 2 3.4 3 32 4 72\nAs 4 3.4 1 52 2 63\nPt 7 2.5 4 57 2 92\nPt 5 2.5 2 57 1 92\nPt 5 2.5 6 30 7 -8\nPt 6 2.5 1 57 4 92", + "mbid": "mb-log-kvrh-00103", + "atom_sequences": "Ba Ba Ba Ba As As As As Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ba Ba Ba Ba As As As As Pt Pt Pt Pt 6.83 6.83 6.83 90 90 90", + "crystal_text_llm": "6.8 6.8 6.8\n90 90 90\nBa\n0.61 0.39 0.89\nBa\n0.39 0.89 0.61\nBa\n0.11 0.11 0.11\nBa\n0.89 0.61 0.39\nAs\n0.17 0.33 0.67\nAs\n0.67 0.17 0.33\nAs\n0.33 0.67 0.17\nAs\n0.83 0.83 0.83\nPt\n0.60 0.90 0.10\nPt\n0.10 0.60 0.90\nPt\n0.40 0.40 0.40\nPt\n0.90 0.10 0.60", + "slices": "Ba Ba Ba Ba As As As As Pt Pt Pt Pt 0 4 o o o 0 4 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 8 o - + 0 8 o o + 0 10 o o o 0 10 o o + 0 6 o o + 0 9 o o o 0 9 + o o 0 11 o o o 0 5 o o o 0 5 o o + 0 7 o - o 0 7 o o o 0 3 o o o 0 3 o o + 1 6 o o o 1 6 o o + 1 3 - o o 1 3 o o o 1 9 o o o 1 4 o o o 1 4 o + o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 o + + 1 11 - + o 1 11 o + o 1 10 o o o 1 10 o + o 1 5 o + o 1 8 o o o 1 8 o o + 2 9 o - - 2 9 o o - 2 11 - o - 2 11 - o o 2 8 - - o 2 8 o - o 2 7 - - - 2 3 - - o 2 3 - o o 2 5 - o o 2 5 o o o 2 6 o - o 2 6 o o o 2 4 o o - 2 4 o o o 2 10 o o o 3 5 o o o 3 5 o + o 3 10 o o o 3 10 + o o 3 8 o o o 3 6 o o o 3 6 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 4 + o o 3 11 o o o 3 11 o + o 4 11 - o o 4 9 o o o 4 10 o o o 5 8 o - o 5 10 o o o 5 11 o o o 6 9 o o - 6 10 o o o 6 8 o o o 7 8 o o + 7 9 + o o 7 11 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1P2[Ni@@]34P1[Ni@]14[Ni@@]45[Ni@@]23P4[Ba][P@]23[Ba][P@@]15[Ba]P1[Ni@@]42[Ni@]23P3[Ni@]52[Ni@]14P5[Ba]3\nNi (2d) [Ni]1P2[Ni]P3[Ni]4562P1[Ni]4P5[Ni]36\nP (2e) [Ni]12[Ni]3[P]42[Ni]1[Ni]34", + "composition": "BaNi2P2", + "cif_symmetrized": "data_Ba(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(NiP)2\n_chemical_formula_sum 'Ba2 Ni4 P4'\n_cell_volume 185.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Ba(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 6.57\n_cell_angle_alpha 107.47\n_cell_angle_beta 107.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiP)2\n_chemical_formula_sum 'Ba1 Ni2 P2'\n_cell_volume 92.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n Ni Ni3 1 0.75 0.25 0.5 1.0\n P P0 1 0.66 0.66 0.32 1.0\n P P1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Ba\nNi 1 3.6\nNi 2 2.8 1 67\nP 3 2.3 2 52 1 77\nP 2 2.3 3 52 4 -180", + "mbid": "mb-log-kvrh-00107", + "atom_sequences": "Ba Ni Ni P P", + "atom_sequences_plusplus": "Ba Ni Ni P P 3.95 3.95 6.57 107 107 90", + "crystal_text_llm": "3.9 3.9 6.6\n107 107 90\nBa\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nP\n0.66 0.66 0.32\nP\n0.34 0.34 0.68", + "slices": "Ba Ni Ni P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Cmcm\nTi (2c) [O][Ti]([O])([O])[O]\nLi (4e) [Li][O].[O].[O].[O]\nO (4f) [Li]O[Ti].[Li][Li].[Li]\nO (4g) [Li]O[Ti].[Li][Li].[Li]\nLi (4g) [Li][O].[Li][O].[O].[O]", + "composition": "Li8O8Ti2", + "cif_symmetrized": "data_Li4TiO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.0\n_cell_length_b 7.49\n_cell_length_c 6.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Li4TiO4\n_chemical_formula_sum 'Li16 Ti4 O16'\n_cell_volume 371.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.15 0.27 0.75 1.0\n Li Li1 8 0.16 0.0 0.0 1.0\n Ti Ti2 4 0.0 0.34 0.25 1.0\n O O3 8 0.0 0.2 0.0 1.0\n O O4 8 0.2 0.47 0.25 1.0\n", + "cif_p1": "data_Li4TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 5.48\n_cell_length_c 6.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4TiO4\n_chemical_formula_sum 'Li8 Ti2 O8'\n_cell_volume 185.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.16 0.84 0.0 1.0\n Li Li1 1 0.84 0.16 0.5 1.0\n Li Li2 1 0.84 0.16 0.0 1.0\n Li Li3 1 0.16 0.84 0.5 1.0\n Li Li4 1 0.58 0.88 0.25 1.0\n Li Li5 1 0.42 0.12 0.75 1.0\n Li Li6 1 0.88 0.58 0.25 1.0\n Li Li7 1 0.12 0.42 0.75 1.0\n Ti Ti16 1 0.34 0.34 0.25 1.0\n Ti Ti17 1 0.66 0.66 0.75 1.0\n O O8 1 0.27 0.66 0.25 1.0\n O O9 1 0.73 0.34 0.75 1.0\n O O10 1 0.2 0.2 0.0 1.0\n O O11 1 0.8 0.8 0.5 1.0\n O O12 1 0.2 0.2 0.5 1.0\n O O13 1 0.8 0.8 1.0 1.0\n O O14 1 0.66 0.27 0.25 1.0\n O O15 1 0.34 0.73 0.75 1.0\n", + "zmatrix": "Li\nLi 1 6.3\nLi 2 3.1 1 60\nLi 1 3.1 2 60 3 180\nLi 1 2.8 4 56 2 -48\nLi 2 2.8 4 56 5 -180\nLi 5 2.3 2 31 3 -52\nLi 6 2.3 4 31 2 -180\nTi 7 3.1 5 68 1 -42\nTi 6 3.1 8 68 2 42\nO 9 1.8 1 28 4 -16\nO 10 1.8 2 28 6 49\nO 9 1.8 11 107 1 -16\nO 10 1.8 7 31 5 -52\nO 9 1.8 6 31 8 -52\nO 10 1.8 12 107 14 -120\nO 9 1.8 3 28 2 16\nO 10 1.8 4 28 8 -49", + "mbid": "mb-log-kvrh-00109", + "atom_sequences": "Li Li Li Li Li Li Li Li Ti Ti O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Ti Ti O O O O O O O O 5.48 5.48 6.2 90 90 93", + "crystal_text_llm": "5.5 5.5 6.2\n90 90 93\nLi\n0.16 0.84 0.00\nLi\n0.84 0.16 0.50\nLi\n0.84 0.16 0.00\nLi\n0.16 0.84 0.50\nLi\n0.58 0.88 0.25\nLi\n0.42 0.12 0.75\nLi\n0.88 0.58 0.25\nLi\n0.12 0.42 0.75\nTi\n0.34 0.34 0.25\nTi\n0.66 0.66 0.75\nO\n0.27 0.66 0.25\nO\n0.73 0.34 0.75\nO\n0.20 0.20 0.00\nO\n0.80 0.80 0.50\nO\n0.20 0.20 0.50\nO\n0.80 0.80 1.00\nO\n0.66 0.27 0.25\nO\n0.34 0.73 0.75", + "slices": "Li Li Li Li Li Li Li Li Ti Ti O O O O O O O O 0 15 - o - 0 17 o o - 0 10 o o o 0 12 o + o 1 13 o - o 1 16 o o o 1 11 o o o 1 14 + o o 2 15 o - - 2 11 o o - 2 16 o o o 2 12 + o o 3 13 - o o 3 10 o o o 3 17 o o o 3 14 o + o 4 10 o o o 4 15 o o - 4 13 o o o 4 6 o o o 4 16 o + o 5 17 o - o 5 14 o o o 5 12 o o + 5 7 o o o 5 11 o o o 6 16 o o o 6 15 o o - 6 13 o o o 6 10 + o o 7 11 - o o 7 14 o o o 7 12 o o + 7 17 o o o 8 12 o o o 8 14 o o o 8 10 o o o 8 16 o o o 9 17 o o o 9 11 o o o 9 13 o o o 9 15 o o o " + }, + { + "local_env": "P4/nmm\nGe (2a) [Zr]12[Zr]3[Ge]4[Ge@]56[Ge]1[Zr]([Ge]36)[Zr]4[Ge]25\nSb (2c) [Sb]1[Zr]2[Zr@]34[Sb][Zr@@]51[Sb][Zr@]14[Zr@]2([Sb]5)[Sb]31\nZr (2c) [Sb][Zr]123([Sb])[Ge]4[Ge]2[Ge]1[Ge]34.[Sb].[Sb].[Sb]", + "composition": "Ge2Sb2Zr2", + "cif_symmetrized": "data_ZrGeSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrGeSb\n_chemical_formula_sum 'Zr2 Ge2 Sb2'\n_cell_volume 128.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.75 1.0\n Ge Ge1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.39 1.0\n", + "cif_p1": "data_ZrGeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeSb\n_chemical_formula_sum 'Zr2 Ge2 Sb2'\n_cell_volume 128.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.25 0.25 1.0\n Zr Zr3 1 0.75 0.75 0.75 1.0\n Ge Ge0 1 0.25 0.75 0.0 1.0\n Ge Ge1 1 0.75 0.25 0.0 1.0\n Sb Sb4 1 0.25 0.25 0.61 1.0\n Sb Sb5 1 0.75 0.75 0.39 1.0\n", + "zmatrix": "Zr\nZr 1 5.1\nGe 1 2.9 2 113\nGe 3 2.7 1 62 2 103\nSb 2 3.0 1 34 3 149\nSb 1 3.0 2 34 5 180", + "mbid": "mb-log-kvrh-00111", + "atom_sequences": "Zr Zr Ge Ge Sb Sb", + "atom_sequences_plusplus": "Zr Zr Ge Ge Sb Sb 3.84 3.84 8.72 90 90 90", + "crystal_text_llm": "3.8 3.8 8.7\n90 90 90\nZr\n0.25 0.25 0.25\nZr\n0.75 0.75 0.75\nGe\n0.25 0.75 0.00\nGe\n0.75 0.25 0.00\nSb\n0.25 0.25 0.61\nSb\n0.75 0.75 0.39", + "slices": "Zr Zr Ge Ge Sb Sb 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P-62m\nPd (1b) [In]12[Sm]34[In]5[Sm]61[In]1[Pd]7825[In]3[Sm]1([In]47)[In]68\nPd (2c) [In]12[Sm@@]34[Sm@@]51[Sm]167[Pd]89%102[Sm]24([Sm@]31[In]7%10)[Sm]568[In]92\nIn (3f) [In]12[Pd]3[Sm@]45[Pd]672[Sm@@]24[Pd]1[Sm@]14[Sm@]83[Sm]357[Sm]621[Pd@]483\nSm (3g) [In]1[Pd]2[In][Pd]345[Sm]672([Pd]1[In]3)[Pd]([In]7[Pd]6[In]4)[In]5", + "composition": "In3Pd3Sm3", + "cif_symmetrized": "data_SmInPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.85\n_cell_length_b 7.85\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural SmInPd\n_chemical_formula_sum 'Sm3 In3 Pd3'\n_cell_volume 206.96\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SmInPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.85\n_cell_length_b 7.85\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmInPd\n_chemical_formula_sum 'Sm3 In3 Pd3'\n_cell_volume 206.96\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.59 0.0 0.5 1.0\n Sm Sm1 1 1.0 0.59 0.5 1.0\n Sm Sm2 1 0.41 0.41 0.5 1.0\n In In3 1 0.26 0.0 0.0 1.0\n In In4 1 1.0 0.26 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Pd Pd6 1 0.0 0.0 0.5 1.0\n Pd Pd7 1 0.33 0.67 0.0 1.0\n Pd Pd8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 4.1\nSm 2 4.1 1 60\nIn 1 3.3 3 54 2 -132\nIn 2 3.3 1 54 4 -95\nIn 3 3.3 2 54 4 -97\nPd 4 2.8 3 61 1 110\nPd 6 3.0 3 59 7 63\nPd 5 3.0 4 30 6 0", + "mbid": "mb-log-kvrh-00112", + "atom_sequences": "Sm Sm Sm In In In Pd Pd Pd", + "atom_sequences_plusplus": "Sm Sm Sm In In In Pd Pd Pd 7.85 7.85 3.88 90 90 120", + "crystal_text_llm": "7.9 7.9 3.9\n90 90 120\nSm\n0.59 0.00 0.50\nSm\n1.00 0.59 0.50\nSm\n0.41 0.41 0.50\nIn\n0.26 0.00 0.00\nIn\n1.00 0.26 0.00\nIn\n0.74 0.74 0.00\nPd\n0.00 0.00 0.50\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00", + "slices": "Sm Sm Sm In In In Pd Pd Pd 0 7 o - o 0 7 o - + 0 3 o o o 0 3 o o + 0 8 o o o 0 8 o o + 0 5 o - o 0 5 o - + 0 4 o o o 0 4 o o + 0 6 + o o 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 6 + + o 1 4 o o o 1 4 o o + 1 3 + + o 1 3 + + + 1 7 + o o 1 7 + o + 2 4 - o o 2 4 - o + 2 6 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o o + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 3 5 - - o 3 6 o o - 3 6 o o o 3 4 - o o 3 7 o - o 3 8 o o o 4 8 o o o 4 6 + o - 4 6 + o o 4 5 o - o 4 7 + o o 5 7 o o o 5 8 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "R-3\nAs (1a) F[As](F)F.[F].[F].[F]\nRb (1b) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6f) F[As]", + "composition": "AsF6Rb", + "cif_symmetrized": "data_RbAsF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural RbAsF6\n_chemical_formula_sum 'Rb3 As3 F18'\n_cell_volume 400.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.5 1.0\n As As1 3 0.0 0.0 0.0 1.0\n F F2 18 0.08 0.21 0.13 1.0\n", + "cif_p1": "data_RbAsF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 97.21\n_cell_angle_beta 97.21\n_cell_angle_gamma 97.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAsF6\n_chemical_formula_sum 'Rb1 As1 F6'\n_cell_volume 133.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb7 1 0.5 0.5 0.5 1.0\n As As6 1 0.0 0.0 0.0 1.0\n F F0 1 0.21 0.27 0.92 1.0\n F F1 1 0.27 0.92 0.21 1.0\n F F2 1 0.08 0.79 0.73 1.0\n F F3 1 0.73 0.08 0.79 1.0\n F F4 1 0.79 0.73 0.08 1.0\n F F5 1 0.92 0.21 0.27 1.0\n", + "zmatrix": "Rb\nAs 1 3.9\nF 1 3.1 2 85\nF 1 3.1 2 85 3 -120\nF 1 3.1 4 61 3 -16\nF 1 3.1 3 61 2 -98\nF 1 3.1 4 61 2 98\nF 1 3.1 6 61 7 16", + "mbid": "mb-log-kvrh-00114", + "atom_sequences": "Rb As F F F F F F", + "atom_sequences_plusplus": "Rb As F F F F F F 5.15 5.15 5.15 97 97 97", + "crystal_text_llm": "5.2 5.2 5.2\n97 97 97\nRb\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nF\n0.21 0.27 0.92\nF\n0.27 0.92 0.21\nF\n0.08 0.79 0.73\nF\n0.73 0.08 0.79\nF\n0.79 0.73 0.08\nF\n0.92 0.21 0.27", + "slices": "Rb As F F F F F F 0 2 o o - 0 2 o o o 0 3 o - o 0 3 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 0 6 o o + 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "I4/mmm\nSc (1a) [Si]12[Co@]34[Co@@]51[Co@]16[Co@]73[Si@]34[Sc]489%10[Si@]%112[Co@@]2%12[Co@@]%13%11[Si@@]39[Co@@]3%13[Co@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCo (2d) [Sc]1[Si]234[Sc][Si]561[Co]1784[Co]3[Si]38([Co]5)[Sc][Si]7([Co]2)([Co]61)[Sc]3\nSi (2e) [Sc]1[Si]2345[Si]671[Sc]189[Co]%10%114[Co@@]3([Co@@]32[Co]51%10[Sc@]793)[Sc@]68%11", + "composition": "Co2ScSi2", + "cif_symmetrized": "data_Sc(CoSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 9.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc(CoSi)2\n_chemical_formula_sum 'Sc2 Co4 Si4'\n_cell_volume 136.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Sc(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 5.5\n_cell_angle_alpha 110.09\n_cell_angle_beta 110.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(CoSi)2\n_chemical_formula_sum 'Sc1 Co2 Si2'\n_cell_volume 68.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Co Co4 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.62 0.62 0.25 1.0\n Si Si1 1 0.38 0.38 0.75 1.0\n", + "zmatrix": "Sc\nCo 1 3.1\nCo 2 2.7 1 64\nSi 3 2.2 2 53 1 -77\nSi 2 2.2 3 53 4 180", + "mbid": "mb-log-kvrh-00129", + "atom_sequences": "Sc Co Co Si Si", + "atom_sequences_plusplus": "Sc Co Co Si Si 3.78 3.78 5.5 110 110 90", + "crystal_text_llm": "3.8 3.8 5.5\n110 110 90\nSc\n0.00 0.00 0.00\nCo\n0.75 0.25 0.50\nCo\n0.25 0.75 0.50\nSi\n0.62 0.62 0.25\nSi\n0.38 0.38 0.75", + "slices": "Sc Co Co Si Si 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nZr (1a) [O][Zr]([O])([O])([O])([O])[O]\nO (2c) O1[Zr]234[Ba][Zr]1([Ba]2)([Ba]3)[Ba]4\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Zr]O[Ba]", + "composition": "Ba2O4Zr", + "cif_symmetrized": "data_Ba2ZrO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 13.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2ZrO4\n_chemical_formula_sum 'Ba4 Zr2 O8'\n_cell_volume 245.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.35 1.0\n Zr Zr1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.16 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2ZrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 7.44\n_cell_angle_alpha 106.58\n_cell_angle_beta 106.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ZrO4\n_chemical_formula_sum 'Ba2 Zr1 O4'\n_cell_volume 122.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba5 1 0.65 0.65 0.29 1.0\n Ba Ba6 1 0.35 0.35 0.71 1.0\n Zr Zr4 1 0.0 0.0 0.0 1.0\n O O0 1 0.84 0.84 0.69 1.0\n O O1 1 0.16 0.16 0.31 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nZr 1 3.6 2 77\nO 1 2.7 2 47 3 180\nO 3 2.1 2 0 1 -179\nO 3 2.1 1 54 5 119\nO 3 2.1 1 54 6 122", + "mbid": "mb-log-kvrh-00144", + "atom_sequences": "Ba Ba Zr O O O O", + "atom_sequences_plusplus": "Ba Ba Zr O O O O 4.25 4.25 7.44 106 106 90", + "crystal_text_llm": "4.2 4.2 7.4\n106 106 89\nBa\n0.65 0.65 0.29\nBa\n0.35 0.35 0.71\nZr\n0.00 0.00 0.00\nO\n0.84 0.84 0.69\nO\n0.16 0.16 0.31\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ba Ba Zr O O O O 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 3 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Fe]456[Fe]783[Th]39%104[Fe]4%111[Fe@]12[Si]2[Fe]%1291[Fe]13%11[Si]4[Si]7[Fe@]38[Fe]6%10([Si]52)[Si]3[Si]%121\nFe (2d) [Th][Fe]123([Th])[Si][Th]4[Si]2[Th]([Si]1)[Si]34\nSi (2e) [Th]1[Fe]234[Fe]561[Si]172[Fe]284[Th@@]43[Si@@]37[Th@@]75[Fe]612[Th]8437", + "composition": "Fe2Si2Th", + "cif_symmetrized": "data_Th(FeSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(FeSi)2\n_chemical_formula_sum 'Th2 Fe4 Si4'\n_cell_volume 157.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Th(FeSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.6\n_cell_angle_alpha 111.17\n_cell_angle_beta 111.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(FeSi)2\n_chemical_formula_sum 'Th1 Fe2 Si2'\n_cell_volume 78.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n Fe Fe3 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.64 0.64 0.28 1.0\n Si Si1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Th\nFe 1 3.1\nFe 2 2.9 1 63\nSi 2 2.3 3 51 1 84\nSi 3 2.3 2 51 1 96", + "mbid": "mb-log-kvrh-00152", + "atom_sequences": "Th Fe Fe Si Si", + "atom_sequences_plusplus": "Th Fe Fe Si Si 4.04 4.04 5.6 111 111 90", + "crystal_text_llm": "4.0 4.0 5.6\n111 111 89\nTh\n0.00 0.00 0.00\nFe\n0.75 0.25 0.50\nFe\n0.25 0.75 0.50\nSi\n0.64 0.64 0.28\nSi\n0.36 0.36 0.72", + "slices": "Th Fe Fe Si Si 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Ni]234[Ni@]56[Ni]7894[Ni]4%10%113[Ni@]32[Ni@]2%12[Ni]%13%141[Ni]1%15%16%17[Ni@@]5%14[Ni]5671[Ni@@]19[Ni]68%10[Ni@@]7%11[Ni]843%12[Ni]32%13([Ca]%15)[Ni]%17([Ni@@]%1651)([Ni@@]783)[Ca]6\nCa (1b) [Ca][Ni]1234[Ni]567[B@]81[Ni]19%103[B@]32[Ni]2%114[Ni]493([Ca]%10)[B@@]3%11[Ni]9%102[Ni]2%11%12%13[Ni]%14%155[B@]56[Ni]781[Ni]1%145[B@@]2%15[Ni]2%121([Ni]439[B@]%10%112)[Ca]%13\nNi (2c) [Ca]1[Ni@]23[Ca][Ni@@]45[Ca][Ni@@]61[Ni@@]17[Ni@@]83[Ni]391([Ni@@]12[Ni@@]63[Ni@@]491)[Ni@@]578\nB (2d) [Ni]12[Ni]3[Ni@@]45[Ni@@]62[Ni@@]21[Ni@@]34[B@@]562\nNi (6i) [Ni]12B3[Ni@@]41[Ni@]12[Ni]2534[Ni@@]31[Ni@]15B2[Ni]31", + "composition": "B2Ca2Ni8", + "cif_symmetrized": "data_CaNi4B\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaNi4B\n_chemical_formula_sum 'Ca2 Ni8 B2'\n_cell_volume 150.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.5 1.0\n Ni Ni2 6 0.0 0.5 0.3 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n B B4 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CaNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNi4B\n_chemical_formula_sum 'Ca2 Ni8 B2'\n_cell_volume 150.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 1.0 0.0 0.0 1.0\n Ca Ca1 1 1.0 0.0 0.5 1.0\n Ni Ni2 1 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.5 0.0 0.3 1.0\n Ni Ni5 1 0.5 0.5 0.3 1.0\n Ni Ni6 1 1.0 0.5 0.3 1.0\n Ni Ni7 1 0.5 0.0 0.7 1.0\n Ni Ni8 1 0.5 0.5 0.7 1.0\n Ni Ni9 1 1.0 0.5 0.7 1.0\n B B10 1 0.33 0.67 0.5 1.0\n B B11 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nNi 1 5.8 2 90\nNi 1 2.9 3 0 2 -90\nNi 4 2.5 2 36 1 121\nNi 3 2.5 4 54 5 32\nNi 4 2.5 6 61 5 -71\nNi 5 2.8 2 61 7 -106\nNi 8 2.5 6 48 7 113\nNi 9 2.5 8 60 7 -52\nB 9 2.0 6 46 3 0\nB 7 2.0 10 46 9 -30", + "mbid": "mb-log-kvrh-00153", + "atom_sequences": "Ca Ca Ni Ni Ni Ni Ni Ni Ni Ni B B", + "atom_sequences_plusplus": "Ca Ca Ni Ni Ni Ni Ni Ni Ni Ni B B 5.03 5.03 6.87 90 90 119", + "crystal_text_llm": "5.0 5.0 6.9\n90 90 119\nCa\n1.00 0.00 0.00\nCa\n1.00 0.00 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.30\nNi\n0.50 0.50 0.30\nNi\n1.00 0.50 0.30\nNi\n0.50 0.00 0.70\nNi\n0.50 0.50 0.70\nNi\n1.00 0.50 0.70\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Ca Ca Ni Ni Ni Ni Ni Ni Ni Ni B B 0 8 o - - 0 8 + o - 0 5 o - o 0 5 + o o 0 2 o - o 0 2 + - o 0 2 + o o 0 9 o o - 0 9 o - - 0 7 o o - 0 7 + o - 0 6 o o o 0 6 o - o 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o - o 0 3 + o o 0 1 o o - 0 1 o o o 1 5 o - o 1 5 + o o 1 10 o - o 1 10 + - o 1 10 + o o 1 8 o - o 1 8 + o o 1 6 o o o 1 6 o - o 1 4 o o o 1 4 + o o 1 11 o o o 1 11 o - o 1 11 + o o 1 9 o o o 1 9 o - o 1 7 o o o 1 7 + o o 2 9 - o - 2 6 - o o 2 3 - o o 2 3 o + o 2 3 o o o 2 7 o + - 2 4 o + o 2 8 o o - 2 5 o o o 3 7 o o - 3 4 o o o 3 8 o o - 3 5 o o o 3 9 o o - 3 6 o o o 4 6 - - o 4 6 o o o 4 5 o o o 4 5 o - o 4 10 o - o 4 11 o o o 5 6 - o o 5 6 o o o 5 10 o o o 5 11 o o o 6 11 o o o 6 10 + o o 7 9 - - o 7 9 o o o 7 8 o o o 7 8 o - o 7 10 o - o 7 11 o o o 8 9 - o o 8 9 o o o 8 10 o o o 8 11 o o o 9 11 o o o 9 10 + o o " + }, + { + "local_env": "P-3m1\nBa (1a) [P]1[Mg][P][Mg]P([Mg]1)[Ba]P1[Mg][P][Mg][P][Mg]1\nP (2d) [Ba][Mg]P1([Mg])([Ba])[Mg][Mg]1.[Ba]\nMg (2d) [P][Mg][P]1([Mg][P])[Mg][P][Mg]1", + "composition": "BaMg2P2", + "cif_symmetrized": "data_Ba(MgP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(MgP)2\n_chemical_formula_sum 'Ba1 Mg2 P2'\n_cell_volume 127.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Mg Mg1 2 0.33 0.67 0.62 1.0\n P P2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Ba(MgP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MgP)2\n_chemical_formula_sum 'Ba1 Mg2 P2'\n_cell_volume 127.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mg Mg0 1 0.67 0.33 0.38 1.0\n Mg Mg1 1 0.33 0.67 0.62 1.0\n P P2 1 0.67 0.33 0.72 1.0\n P P3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Ba\nMg 1 3.8\nMg 2 3.2 1 100\nP 2 2.6 3 53 1 -144\nP 3 2.6 2 53 1 -36", + "mbid": "mb-log-kvrh-00161", + "atom_sequences": "Ba Mg Mg P P", + "atom_sequences_plusplus": "Ba Mg Mg P P 4.39 4.39 7.62 90 90 120", + "crystal_text_llm": "4.4 4.4 7.6\n90 90 120\nBa\n0.00 0.00 0.00\nMg\n0.67 0.33 0.38\nMg\n0.33 0.67 0.62\nP\n0.67 0.33 0.72\nP\n0.33 0.67 0.28", + "slices": "Ba Mg Mg P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P6_3mc\nSc (2a) [Sc]12[Au]3[Ge@]45[Au]2[Ge@@]26[Au]1[Ge@@]13[Sc]3752[Au]254[Ge]4[Au]867[Sc]6754[Au]13([Ge]26)[Ge]87\nGe (2b) [Sc]12[Au]345[Sc@@]62[Au]271[Ge@@]15[Au@]56[Sc@@]64[Sc]3[Au]316[Sc]2[Sc@@]753\nAu (2b) [Sc]12[Sc@]34[Ge@@]51[Sc]1[Sc]6[Ge@@]74[Au]4856[Ge@]23[Sc]2[Sc@]74[Ge@]182", + "composition": "Au2Ge2Sc2", + "cif_symmetrized": "data_ScGeAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ScGeAu\n_chemical_formula_sum 'Sc2 Ge2 Au2'\n_cell_volume 114.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Ge Ge1 2 0.33 0.67 0.3 1.0\n Au Au2 2 0.33 0.67 0.7 1.0\n", + "cif_p1": "data_ScGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGeAu\n_chemical_formula_sum 'Sc2 Ge2 Au2'\n_cell_volume 114.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.0 0.0 0.5 1.0\n Ge Ge2 1 0.33 0.67 0.3 1.0\n Ge Ge3 1 0.67 0.33 0.8 1.0\n Au Au4 1 0.33 0.67 0.7 1.0\n Au Au5 1 0.67 0.33 0.2 1.0\n", + "zmatrix": "Sc\nSc 1 3.5\nGe 2 2.9 1 61\nGe 2 3.3 3 88 1 138\nAu 4 2.6 3 39 2 -95\nAu 3 2.6 1 57 2 83", + "mbid": "mb-log-kvrh-00164", + "atom_sequences": "Sc Sc Ge Ge Au Au", + "atom_sequences_plusplus": "Sc Sc Ge Ge Au Au 4.37 4.37 6.92 90 90 120", + "crystal_text_llm": "4.4 4.4 6.9\n90 90 119\nSc\n0.00 0.00 0.00\nSc\n0.00 0.00 0.50\nGe\n0.33 0.67 0.30\nGe\n0.67 0.33 0.80\nAu\n0.33 0.67 0.70\nAu\n0.67 0.33 0.20", + "slices": "Sc Sc Ge Ge Au Au 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o + " + }, + { + "local_env": "P-62m\nNi (1b) [In]12[Y]34[In]5[Y]61[In]1[Ni]7825[In]3[Y]1([In]47)[In]68\nNi (2c) [In]12[Y@@]34[Y@@]51[Y]167[Ni]89%102[Y]24([Y@]31[In]7%10)[Y]568[In]92\nIn (3f) [In]12[Ni]345[In]6[Ni]781[Y]192[Y@@]24[Ni@@]49[Y]9%101[Y@@]18[Y]85([In]37)[Ni]691[Y]24%108\nY (3g) [In]1[Ni]2[In][Ni]345[Y]672([Ni]1[In]3)[Ni]([In]7[Ni]6[In]4)[In]5", + "composition": "In3Ni3Y3", + "cif_symmetrized": "data_YInNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YInNi\n_chemical_formula_sum 'Y3 In3 Ni3'\n_cell_volume 184.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.25 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YInNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YInNi\n_chemical_formula_sum 'Y3 In3 Ni3'\n_cell_volume 184.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.59 0.5 1.0\n Y Y1 1 0.59 0.0 0.5 1.0\n Y Y2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.25 0.0 1.0\n In In4 1 0.25 0.0 0.0 1.0\n In In5 1 0.75 0.75 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n Ni Ni7 1 0.67 0.33 0.0 1.0\n Ni Ni8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Y\nY 1 7.7\nY 2 3.9 1 13\nIn 1 3.1 3 54 2 -48\nIn 2 3.1 3 54 4 10\nIn 3 3.1 5 100 4 -96\nNi 4 2.7 5 52 3 -76\nNi 6 2.9 5 30 2 37\nNi 4 2.9 6 30 3 114", + "mbid": "mb-log-kvrh-00170", + "atom_sequences": "Y Y Y In In In Ni Ni Ni", + "atom_sequences_plusplus": "Y Y Y In In In Ni Ni Ni 7.52 7.52 3.76 90 90 120", + "crystal_text_llm": "7.5 7.5 3.8\n90 90 120\nY\n0.00 0.59 0.50\nY\n0.59 0.00 0.50\nY\n0.41 0.41 0.50\nIn\n0.00 0.25 0.00\nIn\n0.25 0.00 0.00\nIn\n0.75 0.75 0.00\nNi\n0.00 0.00 0.50\nNi\n0.67 0.33 0.00\nNi\n0.33 0.67 0.00", + "slices": "Y Y Y In In In Ni Ni Ni 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "R-3m\nC (1a) [Tb]1[Tb]2[Tb]3C42[Tb]1[Tb]4[Tb]3\nTb (2c) [C][Tb]([C])[C]", + "composition": "CTb2", + "cif_symmetrized": "data_Tb2C\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 18.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Tb2C\n_chemical_formula_sum 'Tb6 C3'\n_cell_volume 210.54\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 6 0.0 0.0 0.26 1.0\n C C1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Tb2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 6.56\n_cell_angle_alpha 31.96\n_cell_angle_beta 31.96\n_cell_angle_gamma 31.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2C\n_chemical_formula_sum 'Tb2 C1'\n_cell_volume 70.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.74 0.74 0.74 1.0\n Tb Tb2 1 0.26 0.26 0.26 1.0\n C C0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tb\nTb 1 8.9\nC 2 4.9 1 180", + "mbid": "mb-log-kvrh-00175", + "atom_sequences": "Tb Tb C", + "atom_sequences_plusplus": "Tb Tb C 6.56 6.56 6.56 31 31 31", + "crystal_text_llm": "6.6 6.6 6.6\n31 31 31\nTb\n0.74 0.74 0.74\nTb\n0.26 0.26 0.26\nC\n0.00 0.00 0.00", + "slices": "Tb Tb C 0 2 + o + 0 2 o + + 0 2 + + o 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P-3m1\nPt (1a) F[Pt](F)(F)(F)(F)F\nRb (2d) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Pt](F)F", + "composition": "F6PtRb2", + "cif_symmetrized": "data_Rb2PtF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Rb2PtF6\n_chemical_formula_sum 'Rb2 Pt1 F6'\n_cell_volume 159.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.71 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n F F2 6 0.16 0.32 0.22 1.0\n", + "cif_p1": "data_Rb2PtF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2PtF6\n_chemical_formula_sum 'Rb2 Pt1 F6'\n_cell_volume 159.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb6 1 0.33 0.67 0.71 1.0\n Rb Rb7 1 0.67 0.33 0.29 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n F F0 1 0.84 0.16 0.78 1.0\n F F1 1 0.84 0.68 0.78 1.0\n F F2 1 0.32 0.16 0.78 1.0\n F F3 1 0.16 0.84 0.22 1.0\n F F4 1 0.16 0.32 0.22 1.0\n F F5 1 0.68 0.84 0.22 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nPt 2 3.8 1 78\nF 2 3.1 1 96 3 -125\nF 1 3.1 2 48 4 45\nF 1 3.1 2 48 5 -89\nF 1 3.1 3 69 2 119\nF 3 2.0 2 54 1 15\nF 2 3.1 1 48 8 89", + "mbid": "mb-log-kvrh-00188", + "atom_sequences": "Rb Rb Pt F F F F F F", + "atom_sequences_plusplus": "Rb Rb Pt F F F F F F 6.09 6.09 4.95 90 90 120", + "crystal_text_llm": "6.1 6.1 5.0\n90 90 119\nRb\n0.33 0.67 0.71\nRb\n0.67 0.33 0.29\nPt\n0.00 0.00 0.00\nF\n0.84 0.16 0.78\nF\n0.84 0.68 0.78\nF\n0.32 0.16 0.78\nF\n0.16 0.84 0.22\nF\n0.16 0.32 0.22\nF\n0.68 0.84 0.22", + "slices": "Rb Rb Pt F F F F F F 0 3 - o o 0 3 o + o 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o o + 0 8 o o o 0 8 o o + 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 6 o - o 1 6 + o o 1 8 o o o 1 8 o - o 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 2 8 - - o 2 3 - o - 2 4 - - - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "P6/mmm\nBa (1a) [Ga]1=[Ga]2[Ba]=[Ga]3[Ga]4=[Ba][Ga]2=[Ga]2[Ga]5=[Ba][Ga](=[Ga]4)[Ga](=[Ga]3[Ba]2)[Ba]=[Ga]15.[Ba].[Ba]\nGa (2d) [Ga][Ga]([Ga])[Ga]", + "composition": "BaGa2", + "cif_symmetrized": "data_BaGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaGa2\n_chemical_formula_sum 'Ba1 Ga2'\n_cell_volume 88.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_BaGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGa2\n_chemical_formula_sum 'Ba1 Ga2'\n_cell_volume 88.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ba\nGa 1 3.6\nGa 2 2.6 1 69", + "mbid": "mb-log-kvrh-00194", + "atom_sequences": "Ba Ga Ga", + "atom_sequences_plusplus": "Ba Ga Ga 4.48 4.48 5.11 90 90 120", + "crystal_text_llm": "4.5 4.5 5.1\n90 90 119\nBa\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", + "slices": "Ba Ga Ga 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P-3m1\nBa (1a) [Sb]1[Cd][Sb][Cd][Sb]([Cd]1)[Ba][Sb]1[Cd][Sb][Cd][Sb][Cd]1\nSb (2d) [Cd][Sb]([Cd])[Cd].[Cd].[Ba].[Ba].[Ba]\nCd (2d) [Sb]1[Cd][Sb]2[Cd][Sb][Cd]1[Sb][Cd]2", + "composition": "BaCd2Sb2", + "cif_symmetrized": "data_Ba(CdSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(CdSb)2\n_chemical_formula_sum 'Ba1 Cd2 Sb2'\n_cell_volume 168.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.37 1.0\n Sb Sb2 2 0.33 0.67 0.74 1.0\n", + "cif_p1": "data_Ba(CdSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdSb)2\n_chemical_formula_sum 'Ba1 Cd2 Sb2'\n_cell_volume 168.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.67 0.33 0.63 1.0\n Cd Cd1 1 0.33 0.67 0.37 1.0\n Sb Sb2 1 0.67 0.33 0.26 1.0\n Sb Sb3 1 0.33 0.67 0.74 1.0\n", + "zmatrix": "Ba\nCd 1 5.9\nCd 2 3.6 1 43\nSb 3 2.9 2 54 1 -37\nSb 2 2.9 3 54 4 180", + "mbid": "mb-log-kvrh-00197", + "atom_sequences": "Ba Cd Cd Sb Sb", + "atom_sequences_plusplus": "Ba Cd Cd Sb Sb 4.87 4.87 8.17 90 90 120", + "crystal_text_llm": "4.9 4.9 8.2\n90 90 119\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.63\nCd\n0.33 0.67 0.37\nSb\n0.67 0.33 0.26\nSb\n0.33 0.67 0.74", + "slices": "Ba Cd Cd Sb Sb 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P-3m1\nCa (1a) [Sb][Ca][Sb].[Sb].[Sb].[Sb].[Sb]\nSb (2d) [Cd][Sb]([Cd])[Cd].[Ca].[Ca].[Ca].[Cd]\nCd (2d) [Sb]1[Cd][Sb]2[Cd][Sb][Cd]1[Sb][Cd]2", + "composition": "CaCd2Sb2", + "cif_symmetrized": "data_Ca(CdSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(CdSb)2\n_chemical_formula_sum 'Ca1 Cd2 Sb2'\n_cell_volume 148.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n Sb Sb2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Ca(CdSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CdSb)2\n_chemical_formula_sum 'Ca1 Cd2 Sb2'\n_cell_volume 148.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.33 0.67 0.63 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Sb Sb3 1 0.33 0.67 0.24 1.0\n Sb Sb4 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Ca\nCd 1 5.5\nCd 2 3.4 1 45\nSb 3 2.9 2 57 1 37\nSb 2 2.9 3 57 4 180", + "mbid": "mb-log-kvrh-00204", + "atom_sequences": "Ca Cd Cd Sb Sb", + "atom_sequences_plusplus": "Ca Cd Cd Sb Sb 4.73 4.73 7.65 90 90 120", + "crystal_text_llm": "4.7 4.7 7.7\n90 90 120\nCa\n0.00 0.00 0.00\nCd\n0.33 0.67 0.63\nCd\n0.67 0.33 0.37\nSb\n0.33 0.67 0.24\nSb\n0.67 0.33 0.76", + "slices": "Ca Cd Cd Sb Sb 0 1 - - - 0 1 o - - 0 1 o o - 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "Pnnm\nB (2a) [B@@]123[Pd@]45[Pd@]63[Pd@@]34[Pd@]41[Pd@@]23[Pd@@]564\nPd (4g) [B][Pd]([Pd])([B])[B]", + "composition": "B2Pd4", + "cif_symmetrized": "data_BPd2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.77\n_cell_length_b 5.17\n_cell_length_c 3.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural BPd2\n_chemical_formula_sum 'B2 Pd4'\n_cell_volume 77.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.25 0.84 0.5 1.0\n", + "cif_p1": "data_BPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 4.77\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPd2\n_chemical_formula_sum 'B2 Pd4'\n_cell_volume 77.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.5 0.5 0.5 1.0\n B B1 1 0.0 0.0 0.0 1.0\n Pd Pd2 1 0.5 0.75 0.16 1.0\n Pd Pd3 1 0.5 0.25 0.84 1.0\n Pd Pd4 1 0.0 0.75 0.66 1.0\n Pd Pd5 1 0.0 0.25 0.34 1.0\n", + "zmatrix": "B\nB 1 3.9\nPd 1 2.2 2 78\nPd 1 2.2 3 180 2 53\nPd 1 2.1 4 90 3 159\nPd 1 2.1 2 26 5 29", + "mbid": "mb-log-kvrh-00206", + "atom_sequences": "B B Pd Pd Pd Pd", + "atom_sequences_plusplus": "B B Pd Pd Pd Pd 3.16 4.77 5.17 90 90 90", + "crystal_text_llm": "3.2 4.8 5.2\n90 90 90\nB\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nPd\n0.50 0.75 0.16\nPd\n0.50 0.25 0.84\nPd\n0.00 0.75 0.66\nPd\n0.00 0.25 0.34", + "slices": "B B Pd Pd Pd Pd 0 5 o o o 0 5 + o o 0 4 o o o 0 4 + o o 0 3 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 o - - 1 5 o o o " + }, + { + "local_env": "I4/mmm\nO (1b) [Ba]1[Ba]O1.[Ba]1[Ba][Ba]1.[Ba]\nBa (2c) [O][Ba][O].[As].[As].[As].[As]\nAs (2e) [Ba]1[Ba][Ba]1.[Ba][Ba][As]1[Ba][Ba]1.[Ba].[Ba]\nBa (2e) [O][Ba][As].[As].[As].[As].[As]", + "composition": "As2Ba4O", + "cif_symmetrized": "data_Ba4As2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 17.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba4As2O\n_chemical_formula_sum 'Ba8 As4 O2'\n_cell_volume 476.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.32 1.0\n Ba Ba1 4 0.0 0.5 0.0 1.0\n As As2 4 0.0 0.0 0.14 1.0\n O O3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ba4As2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 9.47\n_cell_angle_alpha 106.02\n_cell_angle_beta 106.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba4As2O\n_chemical_formula_sum 'Ba4 As2 O1'\n_cell_volume 238.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.68 0.68 0.35 1.0\n Ba Ba4 1 0.32 0.32 0.65 1.0\n Ba Ba5 1 0.0 0.5 0.0 1.0\n Ba Ba6 1 0.5 0.0 0.0 1.0\n As As1 1 0.86 0.86 0.73 1.0\n As As2 1 0.14 0.14 0.27 1.0\n O O0 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.5\nBa 1 4.0 2 93\nBa 3 3.7 1 63 2 -92\nAs 1 3.3 2 55 4 -153\nAs 2 3.3 4 25 3 48\nO 3 2.6 4 45 1 59", + "mbid": "mb-log-kvrh-00225", + "atom_sequences": "Ba Ba Ba Ba As As O", + "atom_sequences_plusplus": "Ba Ba Ba Ba As As O 5.23 5.23 9.47 106 106 90", + "crystal_text_llm": "5.2 5.2 9.5\n106 106 89\nBa\n0.68 0.68 0.35\nBa\n0.32 0.32 0.65\nBa\n0.00 0.50 0.00\nBa\n0.50 0.00 0.00\nAs\n0.86 0.86 0.73\nAs\n0.14 0.14 0.27\nO\n0.50 0.50 0.00", + "slices": "Ba Ba Ba Ba As As O 0 6 o o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 6 o o + 2 6 - o o 2 6 o o o 2 4 - o - 2 4 - - - 2 5 o + o 2 5 o o o 3 6 o o o 3 6 o - o 3 4 o - - 3 4 - - - 3 5 + o o 3 5 o o o " + }, + { + "local_env": "R-3m\nTm (1a) [S][Tm]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Tm])([Tm])([Tm])([Na])[Na]", + "composition": "NaS2Tm", + "cif_symmetrized": "data_NaTmS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 20.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaTmS2\n_chemical_formula_sum 'Na3 Tm3 S6'\n_cell_volume 268.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Tm Tm1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaTmS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 7.05\n_cell_angle_alpha 32.38\n_cell_angle_beta 32.38\n_cell_angle_gamma 32.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTmS2\n_chemical_formula_sum 'Na1 Tm1 S2'\n_cell_volume 89.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tm Tm3 1 0.0 0.0 0.0 1.0\n S S1 1 0.26 0.26 0.26 1.0\n S S2 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Na\nTm 1 10.0\nS 1 4.8 2 0\nS 1 4.8 3 180 2 -90", + "mbid": "mb-log-kvrh-00248", + "atom_sequences": "Na Tm S S", + "atom_sequences_plusplus": "Na Tm S S 7.05 7.05 7.05 32 32 32", + "crystal_text_llm": "7.0 7.0 7.0\n32 32 32\nNa\n0.50 0.50 0.50\nTm\n0.00 0.00 0.00\nS\n0.26 0.26 0.26\nS\n0.74 0.74 0.74", + "slices": "Na Tm S S 0 3 o - o 0 3 - o o 0 3 o o - 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 - - o 1 3 o - - 1 3 - o - " + }, + { + "local_env": "P6_3mc\nY (2a) [Au]1[Si]2[Au][Si]3[Y]452([Si]1[Au]3)[Au]1[Si][Au]5[Si][Au]4[Si]1\nSi (2b) [Au]12[Y]345[Y]6[Au]783[Y]392[Si]2%1057[Y]571[Au]462[Y]5[Au]3%107[Y]89\nAu (2b) [Y]12[Y]345[Si]671[Au]1895[Si]523[Y]2[Y]385[Si]4[Y]471[Y]6[Si]9234", + "composition": "Au2Si2Y2", + "cif_symmetrized": "data_YSiAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 7.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural YSiAu\n_chemical_formula_sum 'Y2 Si2 Au2'\n_cell_volume 124.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.5 1.0\n Si Si1 2 0.33 0.67 0.78 1.0\n Au Au2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_YSiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 7.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSiAu\n_chemical_formula_sum 'Y2 Si2 Au2'\n_cell_volume 124.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.5 1.0\n Y Y3 1 0.0 0.0 1.0 1.0\n Si Si0 1 0.67 0.33 0.28 1.0\n Si Si1 1 0.33 0.67 0.78 1.0\n Au Au4 1 0.33 0.67 0.23 1.0\n Au Au5 1 0.67 0.33 0.73 1.0\n", + "zmatrix": "Y\nY 1 3.8\nSi 1 3.0 2 124\nSi 2 3.0 1 56 3 60\nAu 3 2.5 1 70 4 -73\nAu 4 2.5 1 62 2 76", + "mbid": "mb-log-kvrh-00253", + "atom_sequences": "Y Y Si Si Au Au", + "atom_sequences_plusplus": "Y Y Si Si Au Au 4.33 4.33 7.66 90 90 120", + "crystal_text_llm": "4.3 4.3 7.7\n90 90 119\nY\n0.00 0.00 0.50\nY\n0.00 0.00 1.00\nSi\n0.67 0.33 0.28\nSi\n0.33 0.67 0.78\nAu\n0.33 0.67 0.23\nAu\n0.67 0.33 0.73", + "slices": "Y Y Si Si Au Au 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 4 - - + 1 4 o - + 1 4 o o + 1 5 - o o 1 5 - - o 1 5 o o o 1 2 - o + 1 2 - - + 1 2 o o + 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P-3m1\nGa (1a) F[Ga](F)F.[F].[F].[F]\nLi (1b) [Li]F.[F].[F].[F].[F].[F]\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) [Li][Ga]F", + "composition": "Cs2F6GaLi", + "cif_symmetrized": "data_Cs2LiGaF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.36\n_cell_length_b 6.36\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Cs2LiGaF6\n_chemical_formula_sum 'Cs2 Li1 Ga1 F6'\n_cell_volume 181.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.27 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.0 0.0 0.0 1.0\n F F3 6 0.14 0.28 0.77 1.0\n", + "cif_p1": "data_Cs2LiGaF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.36\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2LiGaF6\n_chemical_formula_sum 'Cs2 Li1 Ga1 F6'\n_cell_volume 181.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.67 0.33 0.73 1.0\n Cs Cs9 1 0.33 0.67 0.27 1.0\n Li Li0 1 0.0 0.0 0.5 1.0\n Ga Ga7 1 0.0 0.0 0.0 1.0\n F F1 1 0.28 0.14 0.23 1.0\n F F2 1 0.86 0.14 0.23 1.0\n F F3 1 0.86 0.72 0.23 1.0\n F F4 1 0.14 0.86 0.77 1.0\n F F5 1 0.14 0.28 0.77 1.0\n F F6 1 0.72 0.86 0.77 1.0\n", + "zmatrix": "Cs\nCs 1 4.4\nLi 1 3.9 2 55\nGa 3 2.6 2 72 1 -118\nF 4 1.9 3 52 2 60\nF 1 3.4 5 67 4 143\nF 2 3.2 1 50 5 -99\nF 2 3.4 3 94 5 -163\nF 3 2.1 5 101 1 40\nF 7 3.2 1 58 2 63", + "mbid": "mb-log-kvrh-00273", + "atom_sequences": "Cs Cs Li Ga F F F F F F", + "atom_sequences_plusplus": "Cs Cs Li Ga F F F F F F 6.36 6.36 5.18 90 90 120", + "crystal_text_llm": "6.4 6.4 5.2\n90 90 120\nCs\n0.67 0.33 0.73\nCs\n0.33 0.67 0.27\nLi\n0.00 0.00 0.50\nGa\n0.00 0.00 0.00\nF\n0.28 0.14 0.23\nF\n0.86 0.14 0.23\nF\n0.86 0.72 0.23\nF\n0.14 0.86 0.77\nF\n0.14 0.28 0.77\nF\n0.72 0.86 0.77", + "slices": "Cs Cs Li Ga F F F F F F 0 4 o o o 0 4 o o + 0 2 o o o 0 2 + o o 0 2 + + o 0 8 o o o 0 8 + o o 0 7 o - o 0 7 + o o 0 9 o o o 0 9 o - o 0 5 o o o 0 5 o o + 0 6 o o o 0 6 o o + 1 8 o o - 1 8 o o o 1 5 - o o 1 5 o + o 1 4 o + o 1 4 o o o 1 7 o o - 1 7 o o o 1 6 - o o 1 6 o o o 1 2 o + o 1 2 o o o 1 2 + + o 1 9 o o - 1 9 o o o 2 9 - - o 2 5 - o o 2 8 o o o 2 6 - - o 2 7 o - o 2 4 o o o 3 9 - - - 3 8 o o - 3 5 - o o 3 7 o - - 3 6 - - o 3 4 o o o " + }, + { + "local_env": "P-3m1\nSn (1a) [Se][Sn]([Se])([Se])[Se].[Se].[Se]\nSe (2d) [Sn][Se][Sn].[Sn]", + "composition": "Se2Sn", + "cif_symmetrized": "data_SnSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural SnSe2\n_chemical_formula_sum 'Sn1 Se2'\n_cell_volume 89.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_SnSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSe2\n_chemical_formula_sum 'Sn1 Se2'\n_cell_volume 89.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.77 1.0\n Se Se1 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Sn\nSe 1 5.8\nSe 1 2.7 2 46", + "mbid": "mb-log-kvrh-00277", + "atom_sequences": "Sn Se Se", + "atom_sequences_plusplus": "Sn Se Se 3.87 3.87 6.9 90 90 120", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 119\nSn\n0.00 0.00 0.00\nSe\n0.67 0.33 0.77\nSe\n0.33 0.67 0.23", + "slices": "Sn Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "I4/mmm\nHg (1a) [O][Hg][O]\nCs (2e) [O][Cs].[O].[O].[O].[O]\nO (2e) [O][Hg]", + "composition": "Cs2HgO2", + "cif_symmetrized": "data_Cs2HgO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 14.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2HgO2\n_chemical_formula_sum 'Cs4 Hg2 O4'\n_cell_volume 301.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.34 1.0\n Hg Hg1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Cs2HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.0\n_cell_angle_alpha 106.5\n_cell_angle_beta 106.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HgO2\n_chemical_formula_sum 'Cs2 Hg1 O2'\n_cell_volume 150.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs2 1 0.66 0.66 0.33 1.0\n Cs Cs3 1 0.34 0.34 0.67 1.0\n Hg Hg4 1 0.0 0.0 0.0 1.0\n O O0 1 0.86 0.86 0.73 1.0\n O O1 1 0.14 0.14 0.27 1.0\n", + "zmatrix": "Cs\nCs 1 4.1\nHg 1 4.0 2 75\nO 1 2.9 2 52 3 -180\nO 3 2.0 2 0 1 180", + "mbid": "mb-log-kvrh-00280", + "atom_sequences": "Cs Cs Hg O O", + "atom_sequences_plusplus": "Cs Cs Hg O O 4.54 4.54 8.0 106 106 90", + "crystal_text_llm": "4.5 4.5 8.0\n106 106 90\nCs\n0.66 0.66 0.33\nCs\n0.34 0.34 0.67\nHg\n0.00 0.00 0.00\nO\n0.86 0.86 0.73\nO\n0.14 0.14 0.27", + "slices": "Cs Cs Hg O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "P6_3/mmc\nHg (2d) [Sm]1234[Sm]567[Sm]891[Hg]1%1045[Sm]45%11[Sm@@]%122[Sm@@]34[Sm@]27[Sm@]36[Sm@]48[Sm@]9%12[Sm]154[Sm]%10%1123\nSm (6h) [Sm]12345[Sm]678[Sm]9%101[Hg]146[Sm]462[Sm]231[Hg]154[Sm@]34[Sm@@]9([Sm@]57[Hg@]82[Sm@]145)[Hg@@]%1063", + "composition": "Hg2Sm6", + "cif_symmetrized": "data_Sm3Hg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sm3Hg\n_chemical_formula_sum 'Sm6 Hg2'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 6 0.17 0.35 0.25 1.0\n Hg Hg1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sm3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3Hg\n_chemical_formula_sum 'Sm6 Hg2'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.17 0.35 0.25 1.0\n Sm Sm1 1 0.65 0.83 0.25 1.0\n Sm Sm2 1 0.17 0.83 0.25 1.0\n Sm Sm3 1 0.83 0.65 0.75 1.0\n Sm Sm4 1 0.35 0.17 0.75 1.0\n Sm Sm5 1 0.83 0.17 0.75 1.0\n Hg Hg6 1 0.33 0.67 0.75 1.0\n Hg Hg7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sm\nSm 1 3.4\nSm 1 3.4 2 60\nSm 2 3.5 1 90 3 128\nSm 4 3.4 1 46 2 -180\nSm 5 3.4 4 60 2 128\nHg 1 3.4 3 60 2 71\nHg 6 3.4 5 60 4 -71", + "mbid": "mb-log-kvrh-00281", + "atom_sequences": "Sm Sm Sm Sm Sm Sm Hg Hg", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sm Sm Hg Hg 7.04 7.04 5.5 90 90 120", + "crystal_text_llm": "7.0 7.0 5.5\n90 90 120\nSm\n0.17 0.35 0.25\nSm\n0.65 0.83 0.25\nSm\n0.17 0.83 0.25\nSm\n0.83 0.65 0.75\nSm\n0.35 0.17 0.75\nSm\n0.83 0.17 0.75\nHg\n0.33 0.67 0.75\nHg\n0.67 0.33 0.25", + "slices": "Sm Sm Sm Sm Sm Sm Hg Hg 0 7 - o o 0 7 o o o 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 7 - o o 2 7 o + o 2 3 - o - 2 3 - o o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P-6m2\nLi (1a) [Co]1=P[Co]=P[Co]=P1.[Li]P1[Co]P=[Co]P=[Co]1\nP (1c) [Co]1234P567[Co]891[Co]125[Co]236[Co@]35[Co@]91[Co@]15[Co]478[Co@]231\nCo (3j) [Co]12[Co]3P452[Co]2678P1[Co@]16[Co](P32)P8[Co]5[Co]4P71\nP (3k) [Li][Co@@]12[Co][Co][Co]3P42([Co]1[Co]34)[Li]\nCo (3k) [Li][P]12[Co]3P456[Co]7892[Co]2%1034[Co]1P172[Co]259%10[Co]6[P]8([Co]12)[Li]", + "composition": "Co6LiP4", + "cif_symmetrized": "data_Li(Co3P2)2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Li(Co3P2)2\n_chemical_formula_sum 'Li1 Co6 P4'\n_cell_volume 123.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.2 0.4 0.5 1.0\n Co Co2 3 0.54 0.07 0.0 1.0\n P P3 3 0.37 0.18 0.5 1.0\n P P4 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Li(Co3P2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(Co3P2)2\n_chemical_formula_sum 'Li1 Co6 P4'\n_cell_volume 123.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Co Co5 1 0.2 0.8 0.5 1.0\n Co Co6 1 0.2 0.4 0.5 1.0\n Co Co7 1 0.54 0.07 0.0 1.0\n Co Co8 1 0.93 0.46 0.0 1.0\n Co Co9 1 0.54 0.46 0.0 1.0\n Co Co10 1 0.6 0.8 0.5 1.0\n P P1 1 0.82 0.18 0.5 1.0\n P P2 1 0.37 0.18 0.5 1.0\n P P3 1 0.33 0.67 0.0 1.0\n P P4 1 0.82 0.63 0.5 1.0\n", + "zmatrix": "Li\nCo 1 5.0\nCo 2 2.6 1 24\nCo 1 3.3 3 84 2 130\nCo 4 2.6 3 90 1 152\nCo 4 2.6 5 60 3 24\nCo 2 2.6 3 60 6 -41\nP 4 2.3 5 56 6 -120\nP 3 2.2 4 24 6 -136\nP 3 2.3 2 54 7 -66\nP 7 2.2 5 24 6 136", + "mbid": "mb-log-kvrh-00283", + "atom_sequences": "Li Co Co Co Co Co Co P P P P", + "atom_sequences_plusplus": "Li Co Co Co Co Co Co P P P P 6.54 6.54 3.34 90 90 120", + "crystal_text_llm": "6.5 6.5 3.3\n90 90 119\nLi\n0.00 0.00 0.00\nCo\n0.20 0.80 0.50\nCo\n0.20 0.40 0.50\nCo\n0.54 0.07 0.00\nCo\n0.93 0.46 0.00\nCo\n0.54 0.46 0.00\nCo\n0.60 0.80 0.50\nP\n0.82 0.18 0.50\nP\n0.37 0.18 0.50\nP\n0.33 0.67 0.00\nP\n0.82 0.63 0.50", + "slices": "Li Co Co Co Co Co Co P P P P 0 6 - - - 0 6 - - o 0 7 - o - 0 7 - o o 0 1 o - - 0 1 o - o 0 10 - - - 0 10 - - o 0 8 o o - 0 8 o o o 0 2 o o - 0 2 o o o 1 4 - o o 1 4 - o + 1 10 - o o 1 8 o + o 1 9 o o o 1 9 o o + 1 2 o o o 1 3 o + o 1 3 o + + 1 6 o o o 2 7 - o o 2 4 - o o 2 4 - o + 2 8 o o o 2 9 o o o 2 9 o o + 2 5 o o o 2 5 o o + 2 6 o o o 3 8 o o - 3 8 o o o 3 5 o o o 3 6 o - - 3 6 o - o 3 9 o - o 3 7 o o - 3 7 o o o 3 4 o o o 4 10 o o - 4 10 o o o 4 5 o o o 4 7 o o - 4 7 o o o 4 9 + o o 5 8 o o - 5 8 o o o 5 6 o o - 5 6 o o o 5 9 o o o 5 10 o o - 5 10 o o o 6 9 o o o 6 9 o o + 6 10 o o o 6 7 o + o " + }, + { + "local_env": "P-3m1\nCr (2c) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Cr][Te][Cr].[Cr].[Te].[Te].[Te]\nTe (2d) [Cr][Te][Cr].[Cr].[Te].[Te].[Te]\nTe (6i) [Cr][Te][Cr].[Cr].[Te].[Te].[Te]\nTe (6i) [Cr][Te][Cr].[Cr].[Te].[Te].[Te]\nCr (6i) [Te][Cr]([Te])([Te])([Te])([Te])[Te]", + "composition": "Cr8Te16", + "cif_symmetrized": "data_CrTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural CrTe2\n_chemical_formula_sum 'Cr1 Te2'\n_cell_volume 79.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.5 1.0\n Te Te1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_CrTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69\n_cell_length_b 7.69\n_cell_length_c 12.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTe2\n_chemical_formula_sum 'Cr8 Te16'\n_cell_volume 632.32\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.25 1.0\n Cr Cr1 1 0.5 1.0 0.25 1.0\n Cr Cr2 1 0.0 0.0 0.25 1.0\n Cr Cr3 1 0.0 0.0 0.75 1.0\n Cr Cr4 1 0.5 0.5 0.25 1.0\n Cr Cr5 1 0.5 0.5 0.75 1.0\n Cr Cr6 1 0.5 0.0 0.75 1.0\n Cr Cr7 1 1.0 0.5 0.75 1.0\n Te Te8 1 0.17 0.83 0.12 1.0\n Te Te9 1 0.17 0.83 0.62 1.0\n Te Te10 1 0.33 0.67 0.38 1.0\n Te Te11 1 0.33 0.67 0.87 1.0\n Te Te12 1 0.17 0.33 0.62 1.0\n Te Te13 1 0.17 0.33 0.12 1.0\n Te Te14 1 0.67 0.83 0.62 1.0\n Te Te15 1 0.67 0.83 0.12 1.0\n Te Te16 1 0.33 0.17 0.88 1.0\n Te Te17 1 0.33 0.17 0.38 1.0\n Te Te18 1 0.83 0.67 0.38 1.0\n Te Te19 1 0.83 0.67 0.88 1.0\n Te Te20 1 0.67 0.33 0.62 1.0\n Te Te21 1 0.67 0.33 0.13 1.0\n Te Te22 1 0.83 0.17 0.38 1.0\n Te Te23 1 0.83 0.17 0.88 1.0\n", + "zmatrix": "Cr\nCr 1 3.8\nCr 1 3.8 2 120\nCr 3 6.2 1 90 2 90\nCr 2 3.8 1 60 3 0\nCr 4 3.8 5 58 2 -64\nCr 6 3.8 4 60 5 -90\nCr 7 3.8 6 60 4 -180\nTe 1 2.7 2 45 5 -126\nTe 6 4.7 1 45 2 74\nTe 2 2.7 1 45 5 -55\nTe 6 2.7 10 54 4 -90\nTe 4 2.7 6 45 11 -10\nTe 3 2.7 5 45 1 55\nTe 6 2.7 11 46 12 -80\nTe 5 2.7 2 45 11 -180\nTe 4 2.7 6 45 7 55\nTe 3 2.7 5 45 13 -49\nTe 5 2.7 15 46 16 80\nTe 6 2.7 8 45 15 -89\nTe 7 2.7 8 45 6 55\nTe 5 2.7 19 89 18 -89\nTe 21 3.8 22 36 19 -120\nTe 8 2.7 7 45 21 -180", + "mbid": "mb-log-kvrh-00287", + "atom_sequences": "Cr Cr Cr Cr Cr Cr Cr Cr Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cr Cr Cr Cr Cr Cr Cr Cr Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te 7.69 7.69 12.34 90 90 120", + "crystal_text_llm": "7.7 7.7 12.3\n90 90 120\nCr\n0.00 0.50 0.25\nCr\n0.50 1.00 0.25\nCr\n0.00 0.00 0.25\nCr\n0.00 0.00 0.75\nCr\n0.50 0.50 0.25\nCr\n0.50 0.50 0.75\nCr\n0.50 0.00 0.75\nCr\n1.00 0.50 0.75\nTe\n0.17 0.83 0.12\nTe\n0.17 0.83 0.62\nTe\n0.33 0.67 0.38\nTe\n0.33 0.67 0.87\nTe\n0.17 0.33 0.62\nTe\n0.17 0.33 0.12\nTe\n0.67 0.83 0.62\nTe\n0.67 0.83 0.12\nTe\n0.33 0.17 0.88\nTe\n0.33 0.17 0.38\nTe\n0.83 0.67 0.38\nTe\n0.83 0.67 0.88\nTe\n0.67 0.33 0.62\nTe\n0.67 0.33 0.13\nTe\n0.83 0.17 0.38\nTe\n0.83 0.17 0.88", + "slices": "Cr Te Te 0 1 + + o 0 1 o o o 0 1 o + o 0 2 + + o 0 2 + o o 0 2 o o o " + }, + { + "local_env": "P-31m\nN (1a) [Cr]1[Cr]2[Cr]1[N]12[Cr]2[Cr]1[Cr]2\nN (2d) [Cr]1[Cr]2[Cr]3[N]42[Cr]1[Cr]4[Cr]3\nCr (6k) [N][Cr]([N])[N]", + "composition": "Cr6N3", + "cif_symmetrized": "data_Cr2N\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural Cr2N\n_chemical_formula_sum 'Cr6 N3'\n_cell_volume 87.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 6 0.0 0.33 0.25 1.0\n N N1 2 0.33 0.67 0.5 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cr2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2N\n_chemical_formula_sum 'Cr6 N3'\n_cell_volume 87.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr3 1 0.0 0.67 0.75 1.0\n Cr Cr4 1 0.67 0.0 0.75 1.0\n Cr Cr5 1 0.33 0.33 0.75 1.0\n Cr Cr6 1 0.67 0.67 0.25 1.0\n Cr Cr7 1 0.0 0.33 0.25 1.0\n Cr Cr8 1 0.33 0.0 0.25 1.0\n N N0 1 0.0 0.0 0.0 1.0\n N N1 1 0.67 0.33 0.5 1.0\n N N2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Cr\nCr 1 5.6\nCr 1 2.8 2 1\nCr 3 2.7 2 89 1 53\nCr 3 2.7 1 60 4 -58\nCr 3 2.7 5 61 2 -1\nN 5 1.9 6 45 4 125\nN 2 1.9 4 1 3 43\nN 1 1.9 3 44 4 1", + "mbid": "mb-log-kvrh-00293", + "atom_sequences": "Cr Cr Cr Cr Cr Cr N N N", + "atom_sequences_plusplus": "Cr Cr Cr Cr Cr Cr N N N 4.78 4.78 4.41 90 90 120", + "crystal_text_llm": "4.8 4.8 4.4\n90 90 119\nCr\n0.00 0.67 0.75\nCr\n0.67 0.00 0.75\nCr\n0.33 0.33 0.75\nCr\n0.67 0.67 0.25\nCr\n0.00 0.33 0.25\nCr\n0.33 0.00 0.25\nN\n0.00 0.00 0.00\nN\n0.67 0.33 0.50\nN\n0.33 0.67 0.50", + "slices": "Cr Cr Cr Cr Cr Cr N N N 0 7 - o o 0 6 o + + 0 8 o o o 1 8 o - o 1 7 o o o 1 6 + o + 2 6 o o + 2 8 o o o 2 7 o o o 3 8 o o o 3 7 o o o 3 6 + + o 4 7 - o o 4 6 o o o 4 8 o o o 5 6 o o o 5 8 o - o 5 7 o o o " + }, + { + "local_env": "Cmmm\nCd (1a) [O][Cd]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nCa (2f) [O][Ca][O].[O].[O].[O].[O]\nO (2h) O1[Ca][Cd]2[Ca][Cd]([Ca]1)[Ca]2\nO (2i) [Ca]O[Ca][Ca][Cd]1[Ca][Ca]1", + "composition": "Ca3CdO4", + "cif_symmetrized": "data_Ca3CdO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.79\n_cell_length_b 9.64\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ca3CdO4\n_chemical_formula_sum 'Ca6 Cd2 O8'\n_cell_volume 224.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.25 0.25 0.5 1.0\n Ca Ca1 2 0.0 0.5 0.0 1.0\n Cd Cd2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.25 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3CdO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 70.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3CdO4\n_chemical_formula_sum 'Ca3 Cd1 O4'\n_cell_volume 112.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.5 1.0\n Ca Ca1 1 0.5 0.0 0.5 1.0\n Ca Ca2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.0 0.0 0.0 1.0\n O O4 1 0.0 0.75 0.75 1.0\n O O5 1 0.5 0.25 0.75 1.0\n O O6 1 0.5 0.75 0.25 1.0\n O O7 1 0.0 0.25 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nCa 2 3.4 1 60\nCd 3 3.4 2 60 1 -109\nO 1 2.4 2 135 3 -125\nO 1 2.4 2 45 5 1\nO 1 2.4 3 45 6 89\nO 1 2.4 2 45 3 55", + "mbid": "mb-log-kvrh-00300", + "atom_sequences": "Ca Ca Ca Cd O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Cd O O O O 3.42 5.89 5.89 70 90 90", + "crystal_text_llm": "3.4 5.9 5.9\n70 90 90\nCa\n0.00 0.50 0.50\nCa\n0.50 0.00 0.50\nCa\n0.50 0.50 0.00\nCd\n0.00 0.00 0.00\nO\n0.00 0.75 0.75\nO\n0.50 0.25 0.75\nO\n0.50 0.75 0.25\nO\n0.00 0.25 0.25", + "slices": "Ca Ca Ca Cd O O O O 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 7 o o o 0 4 o o o 1 4 o - o 1 4 + - o 1 7 o o o 1 7 + o o 1 6 o - o 1 5 o o o 2 7 o o o 2 7 + o o 2 4 o o - 2 4 + o - 2 5 o o - 2 6 o o o 3 6 - - o 3 6 o - o 3 5 - o - 3 5 o o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "P-62m\nP (1b) P1234[Ni]567[Mo]891[Ni]147[Ni]436[Mo]325[Ni@@]29[Ni@@]58[Ni@@]32[Mo@]145\nP (2c) P1234[Mo]567[Ni]891[Mo]147[Mo]436[Ni]325[Mo@]29[Mo@]58[Mo@@]32[Ni@]145\nNi (3f) P1234[Mo@]56[Mo@@]73[Ni]389%10[Mo@@]%112[Mo@]21P1%125[Ni]5%1343P38%11[Mo@]2%12[Ni]2%10%133[Mo@]61P7952\nMo (3g) [Ni@@]123[Ni@@]45P673[Ni@]38[Mo]9%101P1%112[Mo]2%129P93%10[Mo]3%106%11P6%115[Mo]5%134[Ni@@]78P43%13[Mo]%115([Ni@]126)[Ni]%129%104", + "composition": "Mo3Ni3P3", + "cif_symmetrized": "data_NiMoP\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NiMoP\n_chemical_formula_sum 'Ni3 Mo3 P3'\n_cell_volume 111.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.25 0.0 1.0\n Mo Mo1 3 0.0 0.59 0.5 1.0\n P P2 2 0.33 0.67 0.0 1.0\n P P3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NiMoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoP\n_chemical_formula_sum 'Ni3 Mo3 P3'\n_cell_volume 111.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni3 1 0.75 0.75 0.0 1.0\n Ni Ni4 1 0.25 0.0 0.0 1.0\n Ni Ni5 1 0.0 0.25 0.0 1.0\n Mo Mo6 1 0.0 0.59 0.5 1.0\n Mo Mo7 1 0.59 0.0 0.5 1.0\n Mo Mo8 1 0.41 0.41 0.5 1.0\n P P0 1 0.0 0.0 0.5 1.0\n P P1 1 0.67 0.33 0.0 1.0\n P P2 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ni\nNi 1 3.9\nNi 2 2.5 1 71\nMo 3 2.7 1 82 2 136\nMo 2 2.7 1 82 3 -136\nMo 1 2.7 2 47 3 71\nP 2 2.4 3 58 6 63\nP 1 2.2 2 30 6 109\nP 1 2.2 3 30 6 -109", + "mbid": "mb-log-kvrh-00338", + "atom_sequences": "Ni Ni Ni Mo Mo Mo P P P", + "atom_sequences_plusplus": "Ni Ni Ni Mo Mo Mo P P P 5.86 5.86 3.75 90 90 120", + "crystal_text_llm": "5.9 5.9 3.7\n90 90 119\nNi\n0.75 0.75 0.00\nNi\n0.25 0.00 0.00\nNi\n0.00 0.25 0.00\nMo\n0.00 0.59 0.50\nMo\n0.59 0.00 0.50\nMo\n0.41 0.41 0.50\nP\n0.00 0.00 0.50\nP\n0.67 0.33 0.00\nP\n0.33 0.67 0.00", + "slices": "Ni Ni Ni Mo Mo Mo P P P 0 5 o o - 0 5 o o o 0 8 o o o 0 4 o + - 0 4 o + o 0 3 + o - 0 3 + o o 0 7 o o o 0 6 + + - 0 6 + + o 0 1 + + o 0 2 + + o 1 3 o - - 1 3 o - o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 8 o - o 1 4 o o - 1 4 o o o 1 7 o o o 2 4 - o - 2 4 - o o 2 3 o o - 2 3 o o o 2 7 - o o 2 6 o o - 2 6 o o o 2 5 o o - 2 5 o o o 2 8 o o o 3 7 - o o 3 7 - o + 3 5 - o o 3 5 o o o 3 4 - o o 3 4 o + o 3 6 o + o 3 8 o o o 3 8 o o + 4 8 o - o 4 8 o - + 4 7 o o o 4 7 o o + 4 5 o o o 4 5 o - o 4 6 + o o 5 6 o o o 5 8 o o o 5 8 o o + 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pnma\nS (4c) S1[La@]23S[La@@]45[S]673[La@]31S[La]163[S@@]2[La]471S5\nS (4c) S1[La][S]234[La]1[S]([La]3)[La]4S[La]2\nS (4c) [La][S]12([La])[La]3S[La]452([La]1(S4)S5)S3\nLa (4c) [S][La]([S])([S])([S])([S])([S])([S])[S]\nLa (4c) [S][La]([S])([S])([S])([S])([S])[S]", + "composition": "La8S12", + "cif_symmetrized": "data_La2S3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.62\n_cell_length_b 4.16\n_cell_length_c 15.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural La2S3\n_chemical_formula_sum 'La8 S12'\n_cell_volume 503.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.15 0.25 0.79 1.0\n La La1 4 0.24 0.75 0.54 1.0\n S S2 4 0.01 0.25 0.61 1.0\n S S3 4 0.13 0.75 0.93 1.0\n S S4 4 0.15 0.25 0.22 1.0\n", + "cif_p1": "data_La2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 7.62\n_cell_length_c 15.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2S3\n_chemical_formula_sum 'La8 S12'\n_cell_volume 503.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La12 1 0.25 0.65 0.29 1.0\n La La13 1 0.75 0.35 0.71 1.0\n La La14 1 0.25 0.15 0.21 1.0\n La La15 1 0.75 0.85 0.79 1.0\n La La16 1 0.25 0.26 0.96 1.0\n La La17 1 0.75 0.74 0.04 1.0\n La La18 1 0.25 0.76 0.54 1.0\n La La19 1 0.75 0.24 0.46 1.0\n S S0 1 0.25 0.87 0.93 1.0\n S S1 1 0.75 0.13 0.07 1.0\n S S2 1 0.25 0.37 0.57 1.0\n S S3 1 0.75 0.63 0.43 1.0\n S S4 1 0.25 0.65 0.72 1.0\n S S5 1 0.75 0.35 0.28 1.0\n S S6 1 0.25 0.15 0.78 1.0\n S S7 1 0.75 0.85 0.22 1.0\n S S8 1 0.75 0.99 0.61 1.0\n S S9 1 0.25 0.01 0.39 1.0\n S S10 1 0.75 0.49 0.89 1.0\n S S11 1 0.25 0.51 0.11 1.0\n", + "zmatrix": "La\nLa 1 7.2\nLa 1 4.1 2 92\nLa 2 4.1 1 92 3 -180\nLa 2 4.5 4 80 1 -136\nLa 1 4.5 3 80 2 136\nLa 1 4.1 2 35 4 -25\nLa 2 4.1 1 35 3 25\nS 4 3.0 5 56 2 159\nS 3 3.0 6 56 1 -159\nS 8 2.9 7 38 2 57\nS 7 2.9 8 38 1 -57\nS 4 2.9 7 39 2 -56\nS 3 2.9 8 39 1 56\nS 2 2.9 5 39 11 -44\nS 1 2.9 6 39 12 44\nS 7 2.9 4 43 13 179\nS 8 2.9 3 43 14 -179\nS 5 2.9 2 43 4 -35\nS 6 2.9 1 43 3 35", + "mbid": "mb-log-kvrh-00344", + "atom_sequences": "La La La La La La La La S S S S S S S S S S S S", + "atom_sequences_plusplus": "La La La La La La La La S S S S S S S S S S S S 4.16 7.62 15.88 90 90 90", + "crystal_text_llm": "4.2 7.6 15.9\n90 90 90\nLa\n0.25 0.65 0.29\nLa\n0.75 0.35 0.71\nLa\n0.25 0.15 0.21\nLa\n0.75 0.85 0.79\nLa\n0.25 0.26 0.96\nLa\n0.75 0.74 0.04\nLa\n0.25 0.76 0.54\nLa\n0.75 0.24 0.46\nS\n0.25 0.87 0.93\nS\n0.75 0.13 0.07\nS\n0.25 0.37 0.57\nS\n0.75 0.63 0.43\nS\n0.25 0.65 0.72\nS\n0.75 0.35 0.28\nS\n0.25 0.15 0.78\nS\n0.75 0.85 0.22\nS\n0.75 0.99 0.61\nS\n0.25 0.01 0.39\nS\n0.75 0.49 0.89\nS\n0.25 0.51 0.11", + "slices": "La La La La La La La La S S S S S S S S S S S S 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 19 o o o 0 17 o + o 1 14 o o o 1 14 + o o 1 10 o o o 1 10 + o o 1 12 o o o 1 12 + o o 1 16 o - o 1 18 o o o 2 9 - o o 2 9 o o o 2 15 - - o 2 15 o - o 2 13 - o o 2 13 o o o 2 17 o o o 2 19 o o o 3 12 o o o 3 12 + o o 3 14 o + o 3 14 + + o 3 8 o o o 3 8 + o o 3 18 o o o 3 16 o o o 4 9 - o + 4 9 o o + 4 18 - o o 4 18 o o o 4 14 o o o 4 8 o - o 4 19 o o + 5 19 o o o 5 19 + o o 5 8 o o - 5 8 + o - 5 18 o o - 5 9 o + o 5 15 o o o 6 11 - o o 6 11 o o o 6 16 - o o 6 16 o o o 6 12 o o o 6 10 o o o 6 17 o + o 7 17 o o o 7 17 + o o 7 10 o o o 7 10 + o o 7 16 o - o 7 13 o o o 7 11 o o o 8 9 - + + 8 9 o + + 8 14 o + o 8 18 o o o 8 18 - o o 9 15 o - o 9 19 + o o 9 19 o o o 10 11 - o o 10 11 o o o 10 12 o o o 10 16 o - o 10 16 - - o 11 13 o o o 11 17 + + o 11 17 o + o 12 18 o o o 12 18 - o o 13 19 + o o 13 19 o o o 14 16 o - o 14 16 - - o 15 17 + + o 15 17 o + o " + }, + { + "local_env": "C2/m\nAs (2i) [Ge][As]([Ge])[Ge]\nAs (2i) [Ge][As]([Ge])[Ge]\nAs (2i) [Ge][As]([Ge])[Ge]\nGe (2i) [Ge][Ge]([As])([As])[As]\nGe (2i) [Ge][Ge]([As])([As])[As]\nGe (2i) [Ge][Ge]([As])([As])[As]", + "composition": "As6Ge6", + "cif_symmetrized": "data_GeAs\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 16.65\n_cell_length_b 3.83\n_cell_length_c 9.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural GeAs\n_chemical_formula_sum 'Ge12 As12'\n_cell_volume 610.97\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.07 0.0 0.59 1.0\n Ge Ge1 4 0.13 0.5 0.92 1.0\n Ge Ge2 4 0.24 0.5 0.79 1.0\n As As3 4 0.04 0.0 0.83 1.0\n As As4 4 0.15 0.5 0.55 1.0\n As As5 4 0.16 0.5 0.18 1.0\n", + "cif_p1": "data_GeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 8.54\n_cell_length_c 9.9\n_cell_angle_alpha 104.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAs\n_chemical_formula_sum 'Ge6 As6'\n_cell_volume 305.48\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.26 0.52 0.21 1.0\n Ge Ge1 1 0.74 0.48 0.79 1.0\n Ge Ge2 1 0.37 0.74 0.08 1.0\n Ge Ge3 1 0.63 0.26 0.92 1.0\n Ge Ge4 1 0.93 0.87 0.41 1.0\n Ge Ge5 1 0.07 0.13 0.59 1.0\n As As6 1 0.66 0.32 0.18 1.0\n As As7 1 0.34 0.68 0.82 1.0\n As As8 1 0.96 0.93 0.17 1.0\n As As9 1 0.04 0.07 0.83 1.0\n As As10 1 0.35 0.69 0.45 1.0\n As As11 1 0.65 0.31 0.55 1.0\n", + "zmatrix": "Ge\nGe 1 6.1\nGe 1 2.5 2 135\nGe 2 2.5 1 135 3 180\nGe 1 3.6 3 72 2 -8\nGe 2 3.6 4 72 1 8\nAs 1 2.5 3 119 5 -84\nAs 2 2.5 4 119 6 84\nAs 3 2.5 5 43 1 -152\nAs 4 2.5 6 43 2 152\nAs 1 2.5 5 44 8 19\nAs 2 2.5 6 44 7 -19", + "mbid": "mb-log-kvrh-00355", + "atom_sequences": "Ge Ge Ge Ge Ge Ge As As As As As As", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge As As As As As As 3.83 8.54 9.9 104 90 102", + "crystal_text_llm": "3.8 8.5 9.9\n104 90 102\nGe\n0.26 0.52 0.21\nGe\n0.74 0.48 0.79\nGe\n0.37 0.74 0.08\nGe\n0.63 0.26 0.92\nGe\n0.93 0.87 0.41\nGe\n0.07 0.13 0.59\nAs\n0.66 0.32 0.18\nAs\n0.34 0.68 0.82\nAs\n0.96 0.93 0.17\nAs\n0.04 0.07 0.83\nAs\n0.35 0.69 0.45\nAs\n0.65 0.31 0.55", + "slices": "Ge Ge Ge Ge Ge Ge As As As As As As 0 6 - o o 0 6 o o o 0 2 o o o 0 10 o o o 1 7 o o o 1 7 + o o 1 11 o o o 1 3 o o o 2 8 - o o 2 8 o o o 2 7 o o - 3 9 o o o 3 9 + o o 3 6 o o + 4 10 o o o 4 10 + o o 4 8 o o o 4 5 + + o 5 11 - o o 5 11 o o o 5 9 o o o " + }, + { + "local_env": "P2_1/m\nCa (2e) [Ca]1[Sb][Sb][Sb]1.[Sb][Sb][Sb].[Sb][Sb][Sb].[Sb]\nSb (2e) [Ca][Sb][Ca][Sb]1[Sb]2[Ca][Sb]1[Ca]2.[Ca][Sb][Ca]\nSb (2e) [Sb]1[Ca][Sb][Ca]1.[Sb][Ca][Sb][Sb][Sb][Ca][Sb]", + "composition": "Ca2Sb4", + "cif_symmetrized": "data_CaSb2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.69\n_cell_length_b 4.33\n_cell_length_c 8.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural CaSb2\n_chemical_formula_sum 'Ca2 Sb4'\n_cell_volume 174.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.12 0.25 0.71 1.0\n Sb Sb1 2 0.23 0.75 0.02 1.0\n Sb Sb2 2 0.42 0.25 0.38 1.0\n", + "cif_p1": "data_CaSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.69\n_cell_length_c 8.9\n_cell_angle_alpha 105.2\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSb2\n_chemical_formula_sum 'Ca2 Sb4'\n_cell_volume 174.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.88 0.29 1.0\n Ca Ca1 1 0.75 0.12 0.71 1.0\n Sb Sb2 1 0.25 0.23 0.02 1.0\n Sb Sb3 1 0.75 0.77 0.98 1.0\n Sb Sb4 1 0.25 0.58 0.62 1.0\n Sb Sb5 1 0.75 0.42 0.38 1.0\n", + "zmatrix": "Ca\nCa 1 6.1\nSb 1 3.4 2 83\nSb 2 3.4 1 83 3 -180\nSb 2 3.3 1 27 4 57\nSb 5 3.0 1 59 2 0", + "mbid": "mb-log-kvrh-00364", + "atom_sequences": "Ca Ca Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ca Ca Sb Sb Sb Sb 4.33 4.69 8.9 105 90 90", + "crystal_text_llm": "4.3 4.7 8.9\n105 90 90\nCa\n0.25 0.88 0.29\nCa\n0.75 0.12 0.71\nSb\n0.25 0.23 0.02\nSb\n0.75 0.77 0.98\nSb\n0.25 0.58 0.62\nSb\n0.75 0.42 0.38", + "slices": "Ca Ca Sb Sb Sb Sb 0 3 - o - 0 3 o o - 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 2 o o o 0 2 o + o 0 4 o o o 0 4 o + o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 2 o o + 1 2 + o + 1 5 o - o 1 5 o o o 1 3 o - o 1 3 o o o 2 3 - - - 2 3 - o - 2 3 o - - 2 3 o o - 2 5 - o o 2 5 o o o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Pd]234[Pd]561[Ge]3[Ge]1[Pd@@]37[Ge]8[Ge]2[Pd@]24[Pd@]46[Ge]5[Ge]5[Pd@]17[Pd@]15[Pd@@]38[Ge]1[Ge]24\nPd (2d) [Ge][Pd]1([Ge])([Sr])([Sr])[Ge]2[Sr][Ge]1[Sr]2\nGe (2e) [Sr]1[Pd]234[Pd]561[Ge]14[Pd]43([Sr]2)[Pd]61([Sr]5)[Sr]4.[Ge]", + "composition": "Ge2Pd2Sr", + "cif_symmetrized": "data_Sr(GePd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 10.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(GePd)2\n_chemical_formula_sum 'Sr2 Ge4 Pd4'\n_cell_volume 202.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.37 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr(GePd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 136.81\n_cell_angle_beta 136.81\n_cell_angle_gamma 62.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(GePd)2\n_chemical_formula_sum 'Sr1 Ge2 Pd2'\n_cell_volume 101.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.63 0.63 0.0 1.0\n Ge Ge2 1 0.37 0.37 0.0 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Sr\nGe 1 6.5\nGe 2 2.7 1 0\nPd 3 2.5 1 61 2 -90\nPd 3 2.5 4 76 1 -64", + "mbid": "mb-log-kvrh-00365", + "atom_sequences": "Sr Ge Ge Pd Pd", + "atom_sequences_plusplus": "Sr Ge Ge Pd Pd 6.03 6.03 6.03 136 136 62", + "crystal_text_llm": "6.0 6.0 6.0\n136 136 62\nSr\n0.00 0.00 0.00\nGe\n0.63 0.63 0.00\nGe\n0.37 0.37 0.00\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Sr Ge Ge Pd Pd 0 2 - - - 0 2 - o o 0 2 o - o 0 2 o o o 0 2 o o + 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o + 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 1 2 o o o 1 3 o o - 1 3 + o o 1 4 o o - 1 4 o + o 2 3 o - - 2 3 o o o 2 4 - o - 2 4 o o o " + }, + { + "local_env": "Cmcm\nSb (2c) [Ba][Pd]([Sb]1[Sb]2[Ba][Sb]1[Ba]2)([Ba])([Ba])[Ba]\nSb (2c) [Pd]1[Ba][Pd]([Ba]1)[Sb]1[Pd]2[Ba][Pd]1[Ba]2\nBa (2c) [Sb]1=[Sb][Pd]2[Sb]3[Pd]4[Sb]=[Sb][Sb]=[Pd]5[Sb]6[Pd](=[Sb]1)[Sb]2[Pd@@]36[Sb]45.[Ba]\nPd (2c) [Sb][Pd]([Sb])([Sb])([Sb])[Sb]", + "composition": "Ba2Pd2Sb4", + "cif_symmetrized": "data_BaSb2Pd\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.96\n_cell_length_b 18.8\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BaSb2Pd\n_chemical_formula_sum 'Ba4 Sb8 Pd4'\n_cell_volume 464.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.39 0.25 1.0\n Sb Sb1 4 0.0 0.04 0.25 1.0\n Sb Sb2 4 0.0 0.25 0.75 1.0\n Pd Pd3 4 0.0 0.19 0.25 1.0\n", + "cif_p1": "data_BaSb2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.99\n_cell_length_c 9.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSb2Pd\n_chemical_formula_sum 'Ba2 Sb4 Pd2'\n_cell_volume 232.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.39 0.75 0.79 1.0\n Ba Ba7 1 0.61 0.25 0.21 1.0\n Sb Sb2 1 0.04 0.75 0.08 1.0\n Sb Sb3 1 0.96 0.25 0.92 1.0\n Sb Sb4 1 0.25 0.25 0.5 1.0\n Sb Sb5 1 0.75 0.75 0.5 1.0\n Pd Pd0 1 0.81 0.25 0.63 1.0\n Pd Pd1 1 0.19 0.75 0.37 1.0\n", + "zmatrix": "Ba\nBa 1 6.4\nSb 2 3.7 1 76\nSb 1 3.7 2 76 3 180\nSb 2 3.7 1 29 3 -90\nSb 5 3.5 1 61 2 0\nPd 4 2.7 5 32 6 -50\nPd 3 2.7 6 32 5 50", + "mbid": "mb-log-kvrh-00371", + "atom_sequences": "Ba Ba Sb Sb Sb Sb Pd Pd", + "atom_sequences_plusplus": "Ba Ba Sb Sb Sb Sb Pd Pd 4.96 4.99 9.72 90 104 90", + "crystal_text_llm": "5.0 5.0 9.7\n90 104 90\nBa\n0.39 0.75 0.79\nBa\n0.61 0.25 0.21\nSb\n0.04 0.75 0.08\nSb\n0.96 0.25 0.92\nSb\n0.25 0.25 0.50\nSb\n0.75 0.75 0.50\nPd\n0.81 0.25 0.63\nPd\n0.19 0.75 0.37", + "slices": "Ba Ba Sb Sb Sb Sb Pd Pd 0 4 o o o 0 4 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 7 o o o 0 5 - o o 0 5 o o o 0 2 o o + 0 2 + o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 - o - 1 3 o o - 1 4 o o o 1 4 + o o 1 5 o - o 1 5 o o o 1 6 o o o 2 3 - o - 2 3 - + - 2 7 o o o 3 6 o o o 4 7 o - o 4 7 o o o 4 6 - o o 4 6 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "Pnma\nTi (4c) [Si]1[Si][Ti]234([Si]1)[Si]1[Ti]5[Si]3[Si]4[Si]2[Ti]15\nSi (4c) [Ti]12345[Ti]678[Ti]9%101[Ti]1%112[Si]2%12%134[Si]436[Ti]3512[Ti]184[Si]79%12[Ti]%10%11%1331", + "composition": "Si4Ti4", + "cif_symmetrized": "data_TiSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.54\n_cell_length_b 3.64\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiSi\n_chemical_formula_sum 'Ti4 Si4'\n_cell_volume 119.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.18 0.25 0.13 1.0\n Si Si1 4 0.04 0.25 0.65 1.0\n", + "cif_p1": "data_TiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 5.01\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSi\n_chemical_formula_sum 'Ti4 Si4'\n_cell_volume 119.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.25 0.37 0.68 1.0\n Ti Ti5 1 0.75 0.63 0.32 1.0\n Ti Ti6 1 0.75 0.87 0.82 1.0\n Ti Ti7 1 0.25 0.13 0.18 1.0\n Si Si0 1 0.25 0.85 0.54 1.0\n Si Si1 1 0.75 0.15 0.46 1.0\n Si Si2 1 0.75 0.35 0.96 1.0\n Si Si3 1 0.25 0.65 0.04 1.0\n", + "zmatrix": "Ti\nTi 1 3.2\nTi 1 3.2 2 66\nTi 2 3.2 1 66 3 180\nSi 1 2.6 3 51 2 -60\nSi 2 2.6 4 51 1 60\nSi 1 2.6 3 54 6 77\nSi 2 2.6 4 54 5 -77", + "mbid": "mb-log-kvrh-00375", + "atom_sequences": "Ti Ti Ti Ti Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Si Si Si Si 3.64 5.01 6.54 90 90 90", + "crystal_text_llm": "3.6 5.0 6.5\n90 90 90\nTi\n0.25 0.37 0.68\nTi\n0.75 0.63 0.32\nTi\n0.75 0.87 0.82\nTi\n0.25 0.13 0.18\nSi\n0.25 0.85 0.54\nSi\n0.75 0.15 0.46\nSi\n0.75 0.35 0.96\nSi\n0.25 0.65 0.04", + "slices": "Ti Ti Ti Ti Si Si Si Si 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - o - 3 6 o o - 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Immm\nPt (1a) [K][Te][Pt]([Te][K])([Te][K])[Te][K]\nTe (2h) [K][Pt][Te][Pt][K].[K][K].[K][K]\nK (2j) [K][Pt]1[Te][Pt]([Te]1)[K].[K][Te][K].[K][Te].[K][Te].[K][Te].[K]", + "composition": "K2PtTe2", + "cif_symmetrized": "data_K2Te2Pt\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.03\n_cell_length_b 7.97\n_cell_length_c 10.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural K2Te2Pt\n_chemical_formula_sum 'K4 Te4 Pt2'\n_cell_volume 337.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.5 0.21 1.0\n Te Te1 4 0.0 0.28 0.5 1.0\n Pt Pt2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_K2Te2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 6.89\n_cell_length_c 6.89\n_cell_angle_alpha 70.7\n_cell_angle_beta 72.99\n_cell_angle_gamma 72.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Te2Pt\n_chemical_formula_sum 'K2 Te2 Pt1'\n_cell_volume 168.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.21 0.29 0.29 1.0\n K K1 1 0.79 0.71 0.71 1.0\n Te Te2 1 0.5 0.78 0.22 1.0\n Te Te3 1 0.5 0.22 0.78 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 5.9\nTe 2 3.7 1 37\nTe 1 3.7 2 37 3 -180\nPt 1 3.7 4 142 3 164", + "mbid": "mb-log-kvrh-00432", + "atom_sequences": "K K Te Te Pt", + "atom_sequences_plusplus": "K K Te Te Pt 4.03 6.89 6.89 70 72 72", + "crystal_text_llm": "4.0 6.9 6.9\n70 72 72\nK\n0.21 0.29 0.29\nK\n0.79 0.71 0.71\nTe\n0.50 0.78 0.22\nTe\n0.50 0.22 0.78\nPt\n0.00 0.00 0.00", + "slices": "K K Te Te Pt 0 4 o o o 0 4 + o o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 1 - o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 1 + o o 1 4 o + + 1 4 + + + 2 4 o + o 2 4 + + o 3 4 o o + 3 4 + o + " + }, + { + "local_env": "Immm\nPt (1a) [Se][Pt]([Se])([Se])[Se]\nSe (2h) [Rb][Pt][Se][Pt][Rb]\nRb (2j) [Pt]1[Se][Pt][Se]1.[Rb][Se][Rb].[Rb][Se][Rb].[Rb][Se][Rb].[Se][Rb].[Rb]", + "composition": "PtRb2Se2", + "cif_symmetrized": "data_Rb2PtSe2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.85\n_cell_length_b 7.69\n_cell_length_c 10.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Rb2PtSe2\n_chemical_formula_sum 'Rb4 Pt2 Se4'\n_cell_volume 306.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.5 0.2 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.0 0.29 0.5 1.0\n", + "cif_p1": "data_Rb2PtSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 6.72\n_cell_length_c 6.72\n_cell_angle_alpha 69.77\n_cell_angle_beta 73.37\n_cell_angle_gamma 73.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2PtSe2\n_chemical_formula_sum 'Rb2 Pt1 Se2'\n_cell_volume 153.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.2 0.3 0.3 1.0\n Rb Rb3 1 0.8 0.7 0.7 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.5 0.79 0.21 1.0\n Se Se1 1 0.5 0.21 0.79 1.0\n", + "zmatrix": "Rb\nRb 1 5.6\nPt 1 3.7 2 168\nSe 2 3.6 1 38 3 90\nSe 1 3.6 2 38 4 180", + "mbid": "mb-log-kvrh-00433", + "atom_sequences": "Rb Rb Pt Se Se", + "atom_sequences_plusplus": "Rb Rb Pt Se Se 3.85 6.72 6.72 69 73 73", + "crystal_text_llm": "3.8 6.7 6.7\n69 73 73\nRb\n0.20 0.30 0.30\nRb\n0.80 0.70 0.70\nPt\n0.00 0.00 0.00\nSe\n0.50 0.79 0.21\nSe\n0.50 0.21 0.79", + "slices": "Rb Rb Pt Se Se 0 2 o o o 0 2 + o o 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 1 - o o 1 4 o o o 1 4 o + o 1 4 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 1 + o o 1 2 o + + 1 2 + + + 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - " + }, + { + "local_env": "P6_3/mmc\nNb (2b) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (4f) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Nb2Se4", + "cif_symmetrized": "data_NbSe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 13.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb2 Se4'\n_cell_volume 145.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.25 1.0\n Se Se1 4 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 13.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb2 Se4'\n_cell_volume 145.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.0 0.0 0.75 1.0\n Nb Nb5 1 0.0 0.0 0.25 1.0\n Se Se0 1 0.33 0.67 0.13 1.0\n Se Se1 1 0.67 0.33 0.63 1.0\n Se Se2 1 0.33 0.67 0.37 1.0\n Se Se3 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "Nb\nNb 1 6.9\nSe 2 2.6 1 130\nSe 1 2.6 2 50 3 -60\nSe 2 2.6 3 80 4 21\nSe 1 2.6 4 80 5 -152", + "mbid": "mb-log-kvrh-00435", + "atom_sequences": "Nb Nb Se Se Se Se", + "atom_sequences_plusplus": "Nb Nb Se Se Se Se 3.49 3.49 13.76 90 90 120", + "crystal_text_llm": "3.5 3.5 13.8\n90 90 120\nNb\n0.00 0.00 0.75\nNb\n0.00 0.00 0.25\nSe\n0.33 0.67 0.13\nSe\n0.67 0.33 0.63\nSe\n0.33 0.67 0.37\nSe\n0.67 0.33 0.87", + "slices": "Nb Nb Se Se Se Se 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o " + }, + { + "local_env": "P6/mmm\nDy (1a) [Dy@@]123[Dy]4567[Ru]89%10%11[Ru]%12%13%143[Ru]3%15%164[Ru]4%17%186[Ru]6%19%205[Ru]5%21%222[Ru]2%23%24%25[Dy]%26%27%281[Ru]145([Ru]43%27([Ru]3%12%26([Ru]9%23%28([B@@]%10%143)[B@]%11%25[Ru]7862[B@]%19%21%24)[B@@]%13%154)[B@@]%16%181)[B@@]%17%20%22\nB (2c) [Ru]12[Ru]3[Ru@@]45[Ru@@]62[Ru@@]21[Ru@@]34[B@]562\nRu (3g) [Ru]12B3[Ru]42B1[Ru]1234B3[Ru]42B1[Ru]34", + "composition": "B2DyRu3", + "cif_symmetrized": "data_DyB2Ru3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 3.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DyB2Ru3\n_chemical_formula_sum 'Dy1 B2 Ru3'\n_cell_volume 79.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ru Ru2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_DyB2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 3.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyB2Ru3\n_chemical_formula_sum 'Dy1 B2 Ru3'\n_cell_volume 79.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Ru Ru2 1 0.5 0.0 0.5 1.0\n Ru Ru3 1 0.5 0.5 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Dy\nB 1 3.2\nB 2 3.2 1 60\nRu 3 2.2 1 69 2 132\nRu 2 2.2 3 44 4 42\nRu 2 2.2 5 78 1 72", + "mbid": "mb-log-kvrh-00437", + "atom_sequences": "Dy B B Ru Ru Ru", + "atom_sequences_plusplus": "Dy B B Ru Ru Ru 5.51 5.51 3.04 90 90 120", + "crystal_text_llm": "5.5 5.5 3.0\n90 90 119\nDy\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.50\nRu\n0.00 0.50 0.50", + "slices": "Dy B B Ru Ru Ru 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o " + }, + { + "local_env": "C2/m\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nNa (1d) [O][Na].[O].[O].[O].[O].[O]\nMn (2g) [O][Mn]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O].[O].[O].[O].[O]\nO (2i) [Mn]O[Sb].[Na][Na].[Na][Mn]\nO (4j) [Mn]O[Sb].[Na][Na].[Na].[Mn]", + "composition": "Mn2Na3O6Sb", + "cif_symmetrized": "data_Na3Mn2SbO6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.57\n_cell_length_b 9.63\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na3Mn2SbO6\n_chemical_formula_sum 'Na6 Mn4 Sb2 O12'\n_cell_volume 293.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.17 0.5 1.0\n Na Na1 2 0.0 0.5 0.5 1.0\n Mn Mn2 4 0.0 0.33 0.0 1.0\n Sb Sb3 2 0.0 0.0 0.0 1.0\n O O4 8 0.22 0.15 0.21 1.0\n O O5 4 0.24 0.0 0.79 1.0\n", + "cif_p1": "data_Na3Mn2SbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.56\n_cell_length_c 5.78\n_cell_angle_alpha 80.66\n_cell_angle_beta 71.08\n_cell_angle_gamma 59.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Mn2SbO6\n_chemical_formula_sum 'Na3 Mn2 Sb1 O6'\n_cell_volume 146.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.0 0.5 1.0\n Na Na1 1 0.17 0.66 0.5 1.0\n Na Na2 1 0.83 0.34 0.5 1.0\n Mn Mn3 1 0.33 0.33 0.0 1.0\n Mn Mn4 1 0.67 0.67 0.0 1.0\n Sb Sb5 1 0.0 0.0 0.0 1.0\n O O6 1 0.07 0.31 0.79 1.0\n O O7 1 0.24 0.0 0.21 1.0\n O O8 1 0.76 0.0 0.79 1.0\n O O9 1 0.38 0.69 0.79 1.0\n O O10 1 0.62 0.31 0.21 1.0\n O O11 1 0.93 0.69 0.21 1.0\n", + "zmatrix": "Na\nNa 1 3.2\nNa 2 3.2 1 62\nMn 2 3.3 1 62 3 109\nMn 4 3.2 3 45 2 93\nSb 4 3.2 1 90 2 -125\nO 1 2.4 2 52 3 122\nO 6 2.0 4 44 1 -3\nO 3 2.4 1 52 7 81\nO 2 2.4 3 52 9 81\nO 5 2.2 4 44 1 9\nO 5 2.3 3 50 11 -168", + "mbid": "mb-log-kvrh-00442", + "atom_sequences": "Na Na Na Mn Mn Sb O O O O O O", + "atom_sequences_plusplus": "Na Na Na Mn Mn Sb O O O O O O 5.57 5.56 5.78 80 71 59", + "crystal_text_llm": "5.6 5.6 5.8\n80 71 59\nNa\n0.50 0.00 0.50\nNa\n0.17 0.66 0.50\nNa\n0.83 0.34 0.50\nMn\n0.33 0.33 0.00\nMn\n0.67 0.67 0.00\nSb\n0.00 0.00 0.00\nO\n0.07 0.31 0.79\nO\n0.24 0.00 0.21\nO\n0.76 0.00 0.79\nO\n0.38 0.69 0.79\nO\n0.62 0.31 0.21\nO\n0.93 0.69 0.21", + "slices": "Na Na Na Mn Mn Sb O O O O O O 0 9 o - o 0 7 o o o 0 6 o o o 0 11 o - o 0 10 o o o 0 8 o o o 1 6 o o o 1 11 - o o 1 8 - + o 1 10 o o o 1 7 o + o 1 9 o o o 2 10 o o o 2 8 o o o 2 9 o o o 2 7 + o o 2 6 + o o 2 11 o o o 3 6 o o - 3 7 o o o 3 11 - o o 3 8 o o - 3 10 o o o 3 9 o o - 4 10 o o o 4 9 o o - 4 7 o + o 4 6 + o - 4 8 o + - 4 11 o o o 5 11 - - o 5 8 - o - 5 10 - o o 5 9 o - - 5 6 o o - 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]3C42[Nb]1[Nb]4[Nb]3\nAs (2d) [As]1[Nb@]23[As][Nb]451[As]1[Nb]672[Nb]231[As][Nb@]4([Nb@@]5([As]6)[As]7)[As]2\nNb (4f) [C][Nb]([As])([As])([As])([C])[C]", + "composition": "C2As2Nb4", + "cif_symmetrized": "data_Nb2AsC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 12.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb2AsC\n_chemical_formula_sum 'Nb4 As2 C2'\n_cell_volume 116.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.41 1.0\n As As1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb2AsC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 12.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2AsC\n_chemical_formula_sum 'Nb4 As2 C2'\n_cell_volume 116.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.33 0.67 0.41 1.0\n Nb Nb5 1 0.67 0.33 0.91 1.0\n Nb Nb6 1 0.67 0.33 0.59 1.0\n Nb Nb7 1 0.33 0.67 0.09 1.0\n As As2 1 0.67 0.33 0.25 1.0\n As As3 1 0.33 0.67 0.75 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 6.3\nNb 1 3.0 2 23\nNb 1 3.8 3 140 2 180\nAs 4 2.7 1 46 3 0\nAs 2 2.7 3 46 1 0\nC 1 2.2 3 48 5 90\nC 4 2.2 5 93 1 -132", + "mbid": "mb-log-kvrh-00443", + "atom_sequences": "Nb Nb Nb Nb As As C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb As As C C 3.34 3.34 12.07 90 90 120", + "crystal_text_llm": "3.3 3.3 12.1\n90 90 119\nNb\n0.33 0.67 0.41\nNb\n0.67 0.33 0.91\nNb\n0.67 0.33 0.59\nNb\n0.33 0.67 0.09\nAs\n0.67 0.33 0.25\nAs\n0.33 0.67 0.75\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00", + "slices": "Nb Nb Nb Nb As As C C 0 4 - o o 0 4 o o o 0 4 o + o 0 6 o + o 0 6 o o o 0 6 + + o 1 7 o o + 1 7 + o + 1 7 + + + 1 5 o o o 1 5 o - o 1 5 + o o 2 6 o o o 2 6 + o o 2 6 + + o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o 3 7 o + o 3 7 o o o 3 7 + + o " + }, + { + "local_env": "R-3\nTe (2c) [Te][Mo]1[Mo@]2([Mo@@]1([Te]2)[Te])[Te].[Te].[Te].[Te]\nMo (6f) [Te]1[Mo]234[Mo]561[Mo]14([Te]2)[Mo@@]23[Mo]61([Te]5)[Te]2.[Te]\nTe (6f) [Te][Mo@]12[Mo][Mo]2[Te]1.[Te][Mo][Te].[Te]", + "composition": "Mo6Te8", + "cif_symmetrized": "data_Te4Mo3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 10.34\n_cell_length_b 10.34\n_cell_length_c 11.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Te4Mo3\n_chemical_formula_sum 'Te24 Mo18'\n_cell_volume 1108.64\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 18 0.01 0.63 0.75 1.0\n Te Te1 6 0.0 0.0 0.29 1.0\n Mo Mo2 18 0.02 0.86 0.9 1.0\n", + "cif_p1": "data_Te4Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18\n_cell_length_b 7.18\n_cell_length_c 7.18\n_cell_angle_alpha 92.12\n_cell_angle_beta 92.12\n_cell_angle_gamma 92.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te4Mo3\n_chemical_formula_sum 'Te8 Mo6'\n_cell_volume 369.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te6 1 0.29 0.29 0.29 1.0\n Te Te7 1 0.71 0.71 0.71 1.0\n Te Te8 1 0.88 0.62 0.24 1.0\n Te Te9 1 0.24 0.88 0.62 1.0\n Te Te10 1 0.62 0.24 0.88 1.0\n Te Te11 1 0.12 0.38 0.76 1.0\n Te Te12 1 0.76 0.12 0.38 1.0\n Te Te13 1 0.38 0.76 0.12 1.0\n Mo Mo0 1 0.95 0.25 0.08 1.0\n Mo Mo1 1 0.08 0.95 0.25 1.0\n Mo Mo2 1 0.25 0.08 0.95 1.0\n Mo Mo3 1 0.05 0.75 0.92 1.0\n Mo Mo4 1 0.92 0.05 0.75 1.0\n Mo Mo5 1 0.75 0.92 0.05 1.0\n", + "zmatrix": "Te\nTe 1 5.1\nTe 2 3.7 1 64\nTe 2 3.7 1 64 3 120\nTe 2 3.7 1 64 4 120\nTe 1 3.7 4 51 5 54\nTe 1 3.7 3 51 5 -54\nTe 1 3.7 3 51 4 54\nMo 7 2.8 3 48 1 116\nMo 8 2.8 4 48 1 116\nMo 6 2.8 5 48 1 116\nMo 4 2.8 6 48 11 -94\nMo 5 2.8 7 48 9 -94\nMo 3 2.8 8 48 9 120", + "mbid": "mb-log-kvrh-00446", + "atom_sequences": "Te Te Te Te Te Te Te Te Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Mo Mo Mo Mo Mo Mo 7.18 7.18 7.18 92 92 92", + "crystal_text_llm": "7.2 7.2 7.2\n92 92 92\nTe\n0.29 0.29 0.29\nTe\n0.71 0.71 0.71\nTe\n0.88 0.62 0.24\nTe\n0.24 0.88 0.62\nTe\n0.62 0.24 0.88\nTe\n0.12 0.38 0.76\nTe\n0.76 0.12 0.38\nTe\n0.38 0.76 0.12\nMo\n0.95 0.25 0.08\nMo\n0.08 0.95 0.25\nMo\n0.25 0.08 0.95\nMo\n0.05 0.75 0.92\nMo\n0.92 0.05 0.75\nMo\n0.75 0.92 0.05", + "slices": "Te Te Te Te Te Te Te Te Mo Mo Mo Mo Mo Mo 0 10 o o - 0 9 o - o 0 8 - o o 1 11 + o o 1 12 o + o 1 13 o o + 2 13 o o o 2 8 o o o 2 9 + o o 2 11 + o - 3 11 o o o 3 9 o o o 3 12 - + o 3 10 o + o 4 10 o o o 4 12 o o o 4 13 o - + 4 8 o o + 5 8 - o + 5 12 - o o 5 11 o o o 5 10 o o o 6 13 o - o 6 9 + - o 6 12 o o o 6 8 o o o 7 11 o o - 7 10 o + - 7 9 o o o 7 13 o o o 8 12 o o - 8 13 o - o 8 10 + o - 8 9 + - o 9 11 o o - 9 13 - o o 9 10 o + - 10 11 o - o 10 12 - o o 11 12 - + o 11 13 - o + 12 13 o - + " + }, + { + "local_env": "Cmcm\nNb (2c) [B]1B2[Ni][Ni]34[Ni]B1[Nb]12B([Ni]4)[B]B1[Ni]3\nB (2c) [Nb]1234[B@]56[Nb]783[B@]31[B@@]15[Nb]594[Nb@@]42[Nb]283[Nb]675[Ni]1942\nNi (2c) [Nb]12[Ni]3[Ni]4567[Nb]893[Ni]4[Nb@@]31[Nb@@]1([Nb@]2([B@@]531)[Ni]68)[Ni]79", + "composition": "B2Nb2Ni2", + "cif_symmetrized": "data_NbNiB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.3\n_cell_length_b 13.37\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NbNiB\n_chemical_formula_sum 'Nb4 Ni4 B4'\n_cell_volume 135.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.1 0.75 1.0\n Ni Ni1 4 0.0 0.3 0.75 1.0\n B B2 4 0.0 0.47 0.75 1.0\n", + "cif_p1": "data_NbNiB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.3\n_cell_length_c 6.88\n_cell_angle_alpha 103.87\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNiB\n_chemical_formula_sum 'Nb2 Ni2 B2'\n_cell_volume 67.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.25 0.9 0.8 1.0\n Nb Nb5 1 0.75 0.1 0.2 1.0\n Ni Ni2 1 0.75 0.3 0.59 1.0\n Ni Ni3 1 0.25 0.7 0.41 1.0\n B B0 1 0.25 0.53 0.07 1.0\n B B1 1 0.75 0.47 0.93 1.0\n", + "zmatrix": "Nb\nNb 1 4.6\nNi 2 2.6 1 29\nNi 3 2.6 1 60 2 0\nB 4 2.3 2 58 3 180\nB 3 2.3 1 58 4 -180", + "mbid": "mb-log-kvrh-00448", + "atom_sequences": "Nb Nb Ni Ni B B", + "atom_sequences_plusplus": "Nb Nb Ni Ni B B 3.08 3.3 6.88 103 90 90", + "crystal_text_llm": "3.1 3.3 6.9\n103 90 90\nNb\n0.25 0.90 0.80\nNb\n0.75 0.10 0.20\nNi\n0.75 0.30 0.59\nNi\n0.25 0.70 0.41\nB\n0.25 0.53 0.07\nB\n0.75 0.47 0.93", + "slices": "Nb Nb Ni Ni B B 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 3 o o o 0 4 o o + 0 4 o + + 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 5 o - - 1 5 o o - 1 2 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 3 4 o o o 4 5 - o - 4 5 o o - " + }, + { + "local_env": "Imma\nRh (2d) [Er]1[Rh@]23[Si]4[Rh]563[Si]2[Rh]2345[Rh]451[Si]2[Rh@@]5([Si]34)[Er]6\nEr (2e) [Si]1234[Rh]567[Si]892[Rh]2%101[Rh]1%11%123[Rh]3%1345[Si]41[Rh]15%14%12[Er]%12%10[Rh]%1092[Si]29%15[Rh]%1668[Er]67[Rh]78%134[Er]4%1131[Rh]13%117[Rh]2%166[Si]2%15%11[Rh]%12%109[Rh]5412[Si]%1483\nRh (4f) [Rh]12[Rh]345[Si]671[Er]4[Si]148[Rh]9%1056[Si@@]23[Si@@]29[Rh]4%10([Er]71)[Rh]82\nSi (4h) [Er]12[Si@]34[Er]5[Rh]678[Rh@]91[Rh@]46[Si]1479[Rh@]62[Rh@]31[Rh]5846", + "composition": "Er2Rh6Si4", + "cif_symmetrized": "data_ErSi2Rh3\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 7.19\n_cell_length_b 9.62\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural ErSi2Rh3\n_chemical_formula_sum 'Er4 Si8 Rh12'\n_cell_volume 383.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.25 0.3 1.0\n Si Si1 8 0.0 0.08 0.81 1.0\n Rh Rh2 8 0.21 0.0 0.5 1.0\n Rh Rh3 4 0.25 0.25 0.75 1.0\n", + "cif_p1": "data_ErSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 6.61\n_cell_length_c 6.61\n_cell_angle_alpha 65.83\n_cell_angle_beta 65.18\n_cell_angle_gamma 65.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSi2Rh3\n_chemical_formula_sum 'Er2 Si4 Rh6'\n_cell_volume 191.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er10 1 0.95 0.75 0.75 1.0\n Er Er11 1 0.05 0.25 0.25 1.0\n Si Si0 1 0.61 0.58 0.58 1.0\n Si Si1 1 0.27 0.92 0.92 1.0\n Si Si2 1 0.39 0.42 0.42 1.0\n Si Si3 1 0.73 0.08 0.08 1.0\n Rh Rh4 1 0.5 0.79 0.21 1.0\n Rh Rh5 1 0.5 0.21 0.79 1.0\n Rh Rh6 1 0.5 0.0 0.5 1.0\n Rh Rh7 1 0.5 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.29 0.71 1.0\n Rh Rh9 1 0.0 0.71 0.29 1.0\n", + "zmatrix": "Er\nEr 1 9.2\nSi 1 3.3 2 1\nSi 1 3.3 3 61 2 180\nSi 3 2.6 2 3 4 -180\nSi 2 3.3 5 61 3 -180\nRh 5 2.4 3 58 4 90\nRh 3 2.4 5 58 7 180\nRh 6 2.5 5 48 8 37\nRh 6 2.5 5 48 7 -37\nRh 5 2.4 9 70 8 -77\nRh 5 2.4 10 70 7 77", + "mbid": "mb-log-kvrh-00453", + "atom_sequences": "Er Er Si Si Si Si Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Er Er Si Si Si Si Rh Rh Rh Rh Rh Rh 5.55 6.61 6.61 65 65 65", + "crystal_text_llm": "5.6 6.6 6.6\n65 65 65\nEr\n0.95 0.75 0.75\nEr\n0.05 0.25 0.25\nSi\n0.61 0.58 0.58\nSi\n0.27 0.92 0.92\nSi\n0.39 0.42 0.42\nSi\n0.73 0.08 0.08\nRh\n0.50 0.79 0.21\nRh\n0.50 0.21 0.79\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.00\nRh\n0.00 0.29 0.71\nRh\n0.00 0.71 0.29", + "slices": "Er Er Si Si Si Si Rh Rh Rh Rh Rh Rh 0 10 + o o 0 10 + + o 0 9 o o + 0 9 + o + 0 2 o o o 0 2 + o o 0 1 + o + 0 1 + + o 0 8 o + o 0 8 + + o 0 5 o + + 0 7 o + o 0 7 + o o 0 6 o o + 0 6 + o o 0 3 o o o 0 3 + o o 0 11 + o o 0 11 + o + 0 4 + o o 1 11 o - o 1 11 o o o 1 8 - o o 1 8 o o o 1 5 - o o 1 5 o o o 1 7 - o o 1 7 o o - 1 10 o o - 1 10 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o - o 1 4 - o o 1 4 o o o 1 2 - o o 1 3 o - - 2 4 o o o 2 9 o o + 2 7 o o o 2 6 o o o 2 10 + o o 2 11 + o o 2 8 o + o 3 11 o o + 3 10 o + o 3 5 - + + 3 9 o o + 3 6 o o + 3 8 o + o 3 7 o + o 4 8 o o o 4 10 o o o 4 11 o o o 4 7 o o o 4 9 o o o 4 6 o o o 5 6 o - o 5 8 o o o 5 7 o o - 5 9 o o o 5 11 + - o 5 10 + o - 6 11 o o o 6 11 + o o 6 9 o o o 6 8 o + o 7 8 o o o 7 10 o o o 7 10 + o o 7 9 o o + 8 10 o o o 8 11 + - o 9 11 o o o 9 10 + o - " + }, + { + "local_env": "P6_3/mmc\nC (2a) [V]1[V]2[V]3C42[V]1[V]4[V]3\nGe (2d) [Ge]1[V]234[Ge][V]51[V]167[Ge]84[V]2([V]238[Ge][V]51[Ge]2)([Ge]6)[Ge]7\nV (4f) [C][V]([Ge])([Ge])([Ge])([C])[C]", + "composition": "C2Ge2V4", + "cif_symmetrized": "data_V2GeC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 12.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural V2GeC\n_chemical_formula_sum 'V4 Ge2 C2'\n_cell_volume 95.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.33 0.67 0.09 1.0\n Ge Ge1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2GeC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 12.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2GeC\n_chemical_formula_sum 'V4 Ge2 C2'\n_cell_volume 95.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.67 0.33 0.59 1.0\n V V3 1 0.33 0.67 0.41 1.0\n V V4 1 0.33 0.67 0.09 1.0\n V V5 1 0.67 0.33 0.91 1.0\n Ge Ge6 1 0.67 0.33 0.25 1.0\n Ge Ge7 1 0.33 0.67 0.75 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "V\nV 1 2.8\nV 2 3.9 1 141\nV 1 3.9 2 141 3 180\nGe 3 2.6 2 41 1 0\nGe 1 2.6 4 41 2 0\nC 2 2.0 1 48 5 90\nC 3 2.0 5 96 2 -132", + "mbid": "mb-log-kvrh-00462", + "atom_sequences": "V V V V Ge Ge C C", + "atom_sequences_plusplus": "V V V V Ge Ge C C 3.01 3.01 12.17 90 90 120", + "crystal_text_llm": "3.0 3.0 12.2\n90 90 119\nV\n0.67 0.33 0.59\nV\n0.33 0.67 0.41\nV\n0.33 0.67 0.09\nV\n0.67 0.33 0.91\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00", + "slices": "V V V V Ge Ge C C 0 6 o o o 0 6 + o o 0 6 + + o 0 5 + o o 0 5 o o o 0 5 o - o 1 6 o + o 1 6 o o o 1 6 + + o 1 4 o o o 1 4 o + o 1 4 - o o 2 7 o + o 2 7 o o o 2 7 + + o 2 4 o o o 2 4 o + o 2 4 - o o 3 7 o o + 3 7 + o + 3 7 + + + 3 5 + o o 3 5 o o o 3 5 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Cmcm\nNi (2a) [O][Ni]([O])([O])([O])([O])[O]\nSe (2c) [O][Se][O].[O].[O]\nO (4f) [Ni]O[Se]\nO (4g) [Ni]O[Se].[Ni]", + "composition": "Ni2O8Se2", + "cif_symmetrized": "data_NiSeO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.48\n_cell_length_b 8.29\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NiSeO4\n_chemical_formula_sum 'Ni4 Se4 O16'\n_cell_volume 292.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.0 0.0 1.0\n Se Se1 4 0.0 0.35 0.75 1.0\n O O2 8 0.0 0.24 0.53 1.0\n O O3 8 0.25 0.47 0.75 1.0\n", + "cif_p1": "data_NiSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSeO4\n_chemical_formula_sum 'Ni2 Se2 O8'\n_cell_volume 146.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.65 0.35 0.25 1.0\n Se Se3 1 0.35 0.65 0.75 1.0\n O O4 1 0.76 0.24 0.47 1.0\n O O5 1 0.72 0.77 0.75 1.0\n O O6 1 0.77 0.72 0.25 1.0\n O O7 1 0.76 0.24 0.03 1.0\n O O8 1 0.24 0.76 0.97 1.0\n O O9 1 0.28 0.23 0.25 1.0\n O O10 1 0.24 0.76 0.53 1.0\n O O11 1 0.23 0.28 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 3.2\nSe 2 3.4 1 62\nSe 2 3.4 3 73 1 -136\nO 3 1.7 2 78 4 73\nO 4 1.7 5 58 3 -110\nO 3 1.7 5 109 6 32\nO 3 1.7 7 109 5 -127\nO 4 1.7 6 109 2 148\nO 3 1.7 1 31 2 -26\nO 4 1.7 6 109 9 127\nO 4 1.7 2 31 6 -79", + "mbid": "mb-log-kvrh-00482", + "atom_sequences": "Ni Ni Se Se O O O O O O O O", + "atom_sequences_plusplus": "Ni Ni Se Se O O O O O O O O 4.97 4.97 6.45 90 90 113", + "crystal_text_llm": "5.0 5.0 6.5\n90 90 113\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nSe\n0.65 0.35 0.25\nSe\n0.35 0.65 0.75\nO\n0.76 0.24 0.47\nO\n0.72 0.77 0.75\nO\n0.77 0.72 0.25\nO\n0.76 0.24 0.03\nO\n0.24 0.76 0.97\nO\n0.28 0.23 0.25\nO\n0.24 0.76 0.53\nO\n0.23 0.28 0.75", + "slices": "Ni Ni Se Se O O O O O O O O 0 5 - - - 0 6 - - o 0 7 - o o 0 8 o - - 0 11 o o - 0 9 o o o 1 6 - - o 1 5 - - o 1 4 - o o 1 10 o - o 1 9 o o o 1 11 o o o 2 9 o o o 2 6 o o o 2 7 o o o 2 4 o o o 3 10 o o o 3 8 o o o 3 11 o o o 3 5 o o o " + }, + { + "local_env": "Pnma\nRh (4b) [O][Rh]([O])([O])([O])([O])[O]\nTb (4c) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Tb][Tb]1[Rh]O[Rh]1\nO (8d) O1[Rh]2[Tb]3[Rh]41[Tb]2[Tb]34", + "composition": "O12Rh4Tb4", + "cif_symmetrized": "data_TbRhO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.83\n_cell_length_b 7.68\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TbRhO3\n_chemical_formula_sum 'Tb4 Rh4 O12'\n_cell_volume 237.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.09 0.75 0.03 1.0\n Rh Rh1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.06 0.82 1.0\n O O3 4 0.05 0.25 0.37 1.0\n", + "cif_p1": "data_TbRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.83\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbRhO3\n_chemical_formula_sum 'Tb4 Rh4 O12'\n_cell_volume 237.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb16 1 0.47 0.59 0.75 1.0\n Tb Tb17 1 0.97 0.91 0.25 1.0\n Tb Tb18 1 0.03 0.09 0.75 1.0\n Tb Tb19 1 0.53 0.41 0.25 1.0\n Rh Rh12 1 0.5 0.0 0.5 1.0\n Rh Rh13 1 0.0 0.5 0.5 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.5 0.0 0.0 1.0\n O O0 1 0.82 0.19 0.44 1.0\n O O1 1 0.32 0.31 0.56 1.0\n O O2 1 0.68 0.69 0.06 1.0\n O O3 1 0.18 0.81 0.94 1.0\n O O4 1 0.18 0.81 0.56 1.0\n O O5 1 0.68 0.69 0.44 1.0\n O O6 1 0.32 0.31 0.94 1.0\n O O7 1 0.82 0.19 0.06 1.0\n O O8 1 0.37 0.05 0.25 1.0\n O O9 1 0.87 0.45 0.75 1.0\n O O10 1 0.13 0.55 0.25 1.0\n O O11 1 0.63 0.95 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 5.0\nTb 1 3.7 2 129\nTb 2 3.7 1 51 3 0\nRh 4 3.1 3 37 1 108\nRh 3 3.1 1 55 4 -53\nRh 4 3.4 6 68 5 126\nRh 4 3.1 5 77 7 -65\nO 5 2.1 4 53 1 -83\nO 5 2.1 6 20 1 1\nO 4 2.3 2 41 7 37\nO 1 2.5 6 87 10 -149\nO 6 2.1 1 51 12 64\nO 4 2.3 2 41 1 3\nO 1 2.3 3 41 10 -149\nO 8 2.1 4 53 9 -62\nO 5 2.1 8 22 4 71\nO 1 2.2 9 48 14 -102\nO 6 2.1 7 22 4 33\nO 1 2.3 14 69 12 -47", + "mbid": "mb-log-kvrh-00483", + "atom_sequences": "Tb Tb Tb Tb Rh Rh Rh Rh O O O O O O O O O O O O", + "atom_sequences_plusplus": "Tb Tb Tb Tb Rh Rh Rh Rh O O O O O O O O O O O O 5.29 5.83 7.68 90 90 90", + "crystal_text_llm": "5.3 5.8 7.7\n90 90 90\nTb\n0.47 0.59 0.75\nTb\n0.97 0.91 0.25\nTb\n0.03 0.09 0.75\nTb\n0.53 0.41 0.25\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.50 0.00\nRh\n0.50 0.00 0.00\nO\n0.82 0.19 0.44\nO\n0.32 0.31 0.56\nO\n0.68 0.69 0.06\nO\n0.18 0.81 0.94\nO\n0.18 0.81 0.56\nO\n0.68 0.69 0.44\nO\n0.32 0.31 0.94\nO\n0.82 0.19 0.06\nO\n0.37 0.05 0.25\nO\n0.87 0.45 0.75\nO\n0.13 0.55 0.25\nO\n0.63 0.95 0.75", + "slices": "Tb Tb Tb Tb Rh Rh Rh Rh O O O O O O O O O O O O 0 9 o o o 0 14 o o o 0 12 o o o 0 11 o o o 0 17 o o o 0 13 o o o 0 10 o o + 0 19 o o o 1 10 o o o 1 13 o o o 1 15 o + o 1 8 o + o 1 11 + o - 1 18 + o o 1 12 + o o 1 16 + + o 2 19 - - o 2 8 - o o 2 15 - o + 2 17 - o o 2 12 o - o 2 11 o - o 2 9 o o o 2 14 o o o 3 14 o o - 3 16 o o o 3 9 o o o 3 18 o o o 3 15 o o o 3 8 o o o 3 10 o o o 3 13 o o o 4 12 o - o 4 16 o o o 4 9 o o o 4 13 o - o 4 19 o - o 4 8 o o o 5 8 - o o 5 17 - o o 5 13 - o o 5 9 o o o 5 18 o o o 5 12 o o o 6 17 - o - 6 15 - o o 6 10 - o o 6 14 o o - 6 11 o o - 6 18 o o o 7 11 o - - 7 14 o o - 7 16 o o o 7 19 o - - 7 10 o - o 7 15 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Nd][Si]123([Nd])[Co][Nd@]45[Co]2[Nd@]5([Co]1)[Co]34\nNd (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Nd]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nCo (2c) [Si][Co]([Si])([Si])([Si])[Si]\nSi (2c) [Si][Si]1([Nd])([Nd])([Nd])[Si][Nd][Co]1", + "composition": "Co2Nd2Si4", + "cif_symmetrized": "data_NdCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.16\n_cell_length_b 16.33\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NdCoSi2\n_chemical_formula_sum 'Nd4 Co4 Si8'\n_cell_volume 276.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_NdCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.16\n_cell_length_c 8.43\n_cell_angle_alpha 104.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdCoSi2\n_chemical_formula_sum 'Nd2 Co2 Si4'\n_cell_volume 138.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.25 0.89 0.79 1.0\n Nd Nd7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", + "zmatrix": "Nd\nNd 1 5.5\nCo 1 3.2 2 35\nCo 2 3.2 1 35 3 -180\nSi 3 2.3 4 39 2 -89\nSi 4 2.3 3 39 5 180\nSi 3 2.3 1 67 5 -137\nSi 4 2.3 2 67 6 137", + "mbid": "mb-log-kvrh-00484", + "atom_sequences": "Nd Nd Co Co Si Si Si Si", + "atom_sequences_plusplus": "Nd Nd Co Co Si Si Si Si 4.08 4.16 8.43 104 90 90", + "crystal_text_llm": "4.1 4.2 8.4\n104 90 90\nNd\n0.25 0.89 0.79\nNd\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", + "slices": "Nd Nd Co Co Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o - - 1 6 o o - 1 5 o - o 1 5 o o o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 2 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 4 o o o 3 4 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Pnma\nO (4c) [C]=O\nC (4c) [O]C(=O)[O]\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [C]=O", + "composition": "C4O12Sr4", + "cif_symmetrized": "data_SrCO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.14\n_cell_length_b 5.16\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrCO3\n_chemical_formula_sum 'Sr4 C4 O12'\n_cell_volume 269.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.24 0.75 0.92 1.0\n C C1 4 0.08 0.75 0.26 1.0\n O O2 8 0.08 0.53 0.18 1.0\n O O3 4 0.09 0.75 0.41 1.0\n", + "cif_p1": "data_SrCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 6.14\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCO3\n_chemical_formula_sum 'Sr4 C4 O12'\n_cell_volume 269.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr16 1 0.25 0.76 0.92 1.0\n Sr Sr17 1 0.75 0.24 0.08 1.0\n Sr Sr18 1 0.25 0.26 0.58 1.0\n Sr Sr19 1 0.75 0.74 0.42 1.0\n C C0 1 0.25 0.92 0.26 1.0\n C C1 1 0.75 0.08 0.74 1.0\n C C2 1 0.25 0.42 0.24 1.0\n C C3 1 0.75 0.58 0.76 1.0\n O O4 1 0.47 0.42 0.32 1.0\n O O5 1 0.97 0.58 0.68 1.0\n O O6 1 0.03 0.92 0.18 1.0\n O O7 1 0.53 0.08 0.82 1.0\n O O8 1 0.75 0.59 0.91 1.0\n O O9 1 0.25 0.41 0.09 1.0\n O O10 1 0.75 0.09 0.59 1.0\n O O11 1 0.25 0.91 0.41 1.0\n O O12 1 0.53 0.58 0.68 1.0\n O O13 1 0.03 0.42 0.32 1.0\n O O14 1 0.97 0.08 0.82 1.0\n O O15 1 0.47 0.92 0.18 1.0\n", + "zmatrix": "Sr\nSr 1 8.2\nSr 1 4.2 2 29\nSr 2 4.2 3 54 1 0\nC 4 3.1 3 83 2 90\nC 3 3.1 4 83 1 -90\nC 5 3.1 3 37 2 36\nC 6 3.1 4 37 1 -36\nO 7 1.3 4 34 2 55\nO 8 1.3 4 61 6 80\nO 5 1.3 7 88 9 -180\nO 6 1.3 3 60 8 99\nO 8 1.3 10 120 1 -94\nO 7 1.3 9 120 2 -20\nO 6 1.3 12 120 3 -20\nO 5 1.3 11 120 4 -94\nO 8 1.3 10 120 13 177\nO 7 1.3 9 120 14 177\nO 6 1.3 12 120 15 177\nO 5 1.3 11 120 16 177", + "mbid": "mb-log-kvrh-00496", + "atom_sequences": "Sr Sr Sr Sr C C C C O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr C C C C O O O O O O O O O O O O 5.16 6.14 8.51 90 90 90", + "crystal_text_llm": "5.2 6.1 8.5\n90 90 90\nSr\n0.25 0.76 0.92\nSr\n0.75 0.24 0.08\nSr\n0.25 0.26 0.58\nSr\n0.75 0.74 0.42\nC\n0.25 0.92 0.26\nC\n0.75 0.08 0.74\nC\n0.25 0.42 0.24\nC\n0.75 0.58 0.76\nO\n0.47 0.42 0.32\nO\n0.97 0.58 0.68\nO\n0.03 0.92 0.18\nO\n0.53 0.08 0.82\nO\n0.75 0.59 0.91\nO\n0.25 0.41 0.09\nO\n0.75 0.09 0.59\nO\n0.25 0.91 0.41\nO\n0.53 0.58 0.68\nO\n0.03 0.42 0.32\nO\n0.97 0.08 0.82\nO\n0.47 0.92 0.18", + "slices": "Sr Sr Sr Sr C C C C O O O O O O O O O O O O 0 12 - o o 0 12 o o o 0 9 - o o 0 7 - o o 0 7 o o o 0 18 - + o 0 10 o o + 0 16 o o o 0 13 o o + 0 11 o + o 0 19 o o + 0 4 o o + 1 11 o o - 1 19 o - o 1 13 o o o 1 13 + o o 1 8 o o o 1 6 o o o 1 6 + o o 1 18 o o - 1 5 o o - 1 10 + - o 1 12 o o - 1 17 + o o 2 18 - o o 2 14 - o o 2 14 o o o 2 5 - o o 2 5 o o o 2 17 o o o 2 9 - o o 2 15 o - o 2 11 o o o 2 8 o o o 2 6 o o o 2 16 o o o 3 8 o o o 3 16 o o o 3 19 o o o 3 15 o o o 3 15 + o o 3 4 o o o 3 4 + o o 3 17 + o o 3 9 o o o 3 7 o o o 3 10 + o o 3 14 o + o 4 10 o o o 4 19 o o o 4 15 o o o 5 11 o o o 5 14 o o o 5 18 o o o 6 17 o o o 6 13 o o o 6 8 o o o 7 16 o o o 7 9 o o o 7 12 o o o " + }, + { + "local_env": "P-62c\nRh (2b) [Sn]12[Hf@]34[Sn]5[Hf@@]61[Sn]1[Rh]7825[Sn]3[Hf@]1([Sn]47)[Sn]68\nRh (4f) [Rh]12[Hf@@]34[Sn@@]56[Hf]783[Sn@@]39[Hf@@]%101[Rh]1453[Hf@]32[Sn@@]21[Hf]79%10[Hf]6832\nSn (6g) [Rh]12[Hf]3[Hf@@]45[Rh]673[Sn@@]32[Rh]289[Hf@@]1([Hf]2[Rh]43)[Hf@]68[Hf@]579\nHf (6h) [Sn]1[Rh]2[Sn][Rh]345[Hf]6782[Rh@]1([Sn]3)[Rh@]6([Sn]8[Rh]7[Sn]5)[Sn]4", + "composition": "Hf6Rh6Sn6", + "cif_symmetrized": "data_HfSnRh\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural HfSnRh\n_chemical_formula_sum 'Hf6 Sn6 Rh6'\n_cell_volume 342.35\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.02 0.41 0.75 1.0\n Sn Sn1 6 0.0 0.73 0.0 1.0\n Rh Rh2 4 0.33 0.67 0.46 1.0\n Rh Rh3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_HfSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnRh\n_chemical_formula_sum 'Hf6 Sn6 Rh6'\n_cell_volume 342.35\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf12 1 0.02 0.41 0.75 1.0\n Hf Hf13 1 0.59 0.61 0.75 1.0\n Hf Hf14 1 0.39 0.98 0.75 1.0\n Hf Hf15 1 0.98 0.39 0.25 1.0\n Hf Hf16 1 0.61 0.59 0.25 1.0\n Hf Hf17 1 0.41 0.02 0.25 1.0\n Sn Sn6 1 0.27 0.27 0.5 1.0\n Sn Sn7 1 0.0 0.73 0.5 1.0\n Sn Sn8 1 0.0 0.73 0.0 1.0\n Sn Sn9 1 0.73 0.0 0.5 1.0\n Sn Sn10 1 0.73 0.0 0.0 1.0\n Sn Sn11 1 0.27 0.27 0.0 1.0\n Rh Rh0 1 0.33 0.67 0.46 1.0\n Rh Rh1 1 0.67 0.33 0.54 1.0\n Rh Rh2 1 0.33 0.67 0.04 1.0\n Rh Rh3 1 0.0 0.0 0.75 1.0\n Rh Rh4 1 0.0 0.0 0.25 1.0\n Rh Rh5 1 0.67 0.33 0.96 1.0\n", + "zmatrix": "Hf\nHf 1 3.7\nHf 1 3.7 2 60\nHf 2 5.4 1 123 3 -126\nHf 2 3.6 4 44 1 -52\nHf 4 3.7 5 60 2 91\nSn 5 3.1 2 54 1 -39\nSn 1 3.1 3 53 7 -96\nSn 8 3.6 5 70 7 -121\nSn 6 3.1 4 53 7 -96\nSn 6 3.1 4 53 10 -95\nSn 5 3.1 6 53 7 -95\nRh 8 2.7 7 30 5 -26\nRh 7 2.7 10 30 2 26\nRh 9 2.7 12 30 5 26\nRh 7 2.7 1 60 2 113\nRh 7 2.7 12 48 6 -80\nRh 2 2.8 14 66 7 114", + "mbid": "mb-log-kvrh-00497", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Rh Rh Rh Rh Rh Rh 7.39 7.39 7.24 90 90 120", + "crystal_text_llm": "7.4 7.4 7.2\n90 90 120\nHf\n0.02 0.41 0.75\nHf\n0.59 0.61 0.75\nHf\n0.39 0.98 0.75\nHf\n0.98 0.39 0.25\nHf\n0.61 0.59 0.25\nHf\n0.41 0.02 0.25\nSn\n0.27 0.27 0.50\nSn\n0.00 0.73 0.50\nSn\n0.00 0.73 0.00\nSn\n0.73 0.00 0.50\nSn\n0.73 0.00 0.00\nSn\n0.27 0.27 0.00\nRh\n0.33 0.67 0.46\nRh\n0.67 0.33 0.54\nRh\n0.33 0.67 0.04\nRh\n0.00 0.00 0.75\nRh\n0.00 0.00 0.25\nRh\n0.67 0.33 0.96", + "slices": "Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Rh Rh Rh Rh Rh Rh 0 13 - o o 0 9 - o o 0 17 - o o 0 10 - o + 0 7 o o o 0 8 o o + 0 6 o o o 0 15 o o o 0 11 o o + 0 12 o o o 0 14 o o + 1 6 o o o 1 11 o o + 1 9 o + o 1 12 o o o 1 10 o + + 1 14 o o + 1 13 o o o 1 17 o o o 1 7 + o o 1 15 + + o 1 8 + o + 2 7 o o o 2 8 o o + 2 6 o + o 2 15 o + o 2 11 o + + 2 12 o o o 2 14 o o + 2 13 o + o 2 9 o + o 2 17 o + o 2 10 o + + 3 17 o o - 3 10 o o o 3 13 o o o 3 9 o o o 3 8 + o o 3 7 + o o 3 11 + o o 3 16 + o o 3 6 + o o 3 14 + o o 3 12 + o o 4 11 o o o 4 6 o o o 4 10 o + o 4 14 o o o 4 9 o + o 4 12 o o o 4 17 o o - 4 13 o o o 4 8 + o o 4 16 + + o 4 7 + o o 5 8 o - o 5 16 o o o 5 7 o - o 5 11 o o o 5 6 o o o 5 10 o o o 5 14 o - o 5 9 o o o 5 12 o - o 5 17 o o - 5 13 o o o 6 16 o o o 6 15 o o o 6 12 o o o 6 13 o o o 7 13 - o o 7 16 o + o 7 15 o + o 7 12 o o o 8 17 - o - 8 15 o + - 8 16 o + o 8 14 o o o 9 12 o - o 9 13 o o o 9 16 + o o 9 15 + o o 10 14 o - o 10 17 o o - 10 15 + o - 10 16 + o o 11 15 o o - 11 16 o o o 11 14 o o o 11 17 o o - 12 14 o o o 13 17 o o o " + }, + { + "local_env": "R32\nMg (1a) [Mg]1[Pd]234[Pd]561[Pd@@]13[Pd@]37[Pd@]82[Pd@@]29[Pd@]45[Pd@]49[Pd@]56[Pd@]17[Pd@]45[Pd@@]382\nPd (2c) [Mg]1[Pd]234[Mg][Pd@]56[Pd@]74[Pd]1([Mg]7)([Pd]1[Pd]3[Pd]61)[Pd]1[Pd]2[Pd]51\nPd (3e) [Mg]1[Pd@@]23[Pd@@]41[Pd]156[Pd@]73[Pd@]32[Pd@]28[Pd]9573[Pd]341[Pd@@]16[Pd@]8([Pd@@]293)[Mg]1", + "composition": "MgPd5", + "cif_symmetrized": "data_MgPd5\n_symmetry_space_group_name_H-M R32\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural MgPd5\n_chemical_formula_sum 'Mg3 Pd15'\n_cell_volume 281.23\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.0 0.0 1.0\n Pd Pd1 9 0.0 0.33 0.5 1.0\n Pd Pd2 6 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_MgPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 5.39\n_cell_angle_alpha 116.76\n_cell_angle_beta 63.24\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPd5\n_chemical_formula_sum 'Mg1 Pd5'\n_cell_volume 93.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.83 0.5 0.5 1.0\n Pd Pd1 1 0.33 0.67 0.0 1.0\n Pd Pd2 1 0.0 1.0 0.0 1.0\n Pd Pd3 1 0.5 0.83 0.5 1.0\n Pd Pd4 1 0.17 0.17 0.5 1.0\n Pd Pd5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Mg\nPd 1 4.9\nPd 2 2.8 1 150\nPd 1 2.8 2 30 3 0\nPd 1 2.8 4 60 2 -71\nPd 2 2.8 4 60 1 0", + "mbid": "mb-log-kvrh-00507", + "atom_sequences": "Mg Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Mg Pd Pd Pd Pd Pd 4.85 4.85 5.39 116 63 120", + "crystal_text_llm": "4.9 4.9 5.4\n116 63 119\nMg\n0.83 0.50 0.50\nPd\n0.33 0.67 0.00\nPd\n0.00 1.00 0.00\nPd\n0.50 0.83 0.50\nPd\n0.17 0.17 0.50\nPd\n0.67 0.33 0.00", + "slices": "Mg Pd Pd Pd Pd Pd 0 5 o o o 0 5 o o + 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o - o 0 3 o o o 0 3 + o o 0 2 + o + 0 2 + - o 0 1 o o + 0 1 + o o 1 5 - o o 1 5 o o o 1 5 o + o 1 2 o - o 1 2 o o o 1 2 + o o 1 4 o + o 1 4 o o - 1 3 o o - 1 3 o o o 2 5 - o o 2 5 - + o 2 5 o + o 2 3 - o o 2 3 o o - 2 4 o + - 2 4 o + o 3 4 o o o 3 4 o + o 3 4 + + o 3 5 o + + 3 5 o o o 4 5 - o + 4 5 o o o " + }, + { + "local_env": "C2/m\nAs (2i) [As][As]([As])[As].[As].[Sr]\nSr (2i) [As][As][Sr][As][As].[As].[As].[As].[As].[As]\nAs (4j) [As][As]([Sr])[As].[Sr].[Sr]", + "composition": "As6Sr2", + "cif_symmetrized": "data_SrAs3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.74\n_cell_length_b 7.75\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural SrAs3\n_chemical_formula_sum 'Sr4 As12'\n_cell_volume 414.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.16 0.5 0.33 1.0\n As As1 8 0.14 0.27 0.8 1.0\n As As2 4 0.01 0.0 0.21 1.0\n", + "cif_p1": "data_SrAs3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 76.98\n_cell_angle_beta 72.26\n_cell_angle_gamma 72.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAs3\n_chemical_formula_sum 'Sr2 As6'\n_cell_volume 207.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.33 0.34 0.34 1.0\n Sr Sr7 1 0.67 0.66 0.66 1.0\n As As0 1 0.8 0.13 0.59 1.0\n As As1 1 0.2 0.41 0.87 1.0\n As As2 1 0.79 0.01 0.01 1.0\n As As3 1 0.21 0.99 0.99 1.0\n As As4 1 0.8 0.59 0.13 1.0\n As As5 1 0.2 0.87 0.41 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nAs 2 3.3 1 51\nAs 1 3.3 2 51 3 90\nAs 1 3.3 3 72 4 -167\nAs 2 3.3 4 72 3 -167\nAs 2 3.3 1 51 3 90\nAs 1 3.3 2 51 7 -90", + "mbid": "mb-log-kvrh-00509", + "atom_sequences": "Sr Sr As As As As As As", + "atom_sequences_plusplus": "Sr Sr As As As As As As 5.95 6.23 6.23 76 72 72", + "crystal_text_llm": "6.0 6.2 6.2\n76 72 72\nSr\n0.33 0.34 0.34\nSr\n0.67 0.66 0.66\nAs\n0.80 0.13 0.59\nAs\n0.20 0.41 0.87\nAs\n0.79 0.01 0.01\nAs\n0.21 0.99 0.99\nAs\n0.80 0.59 0.13\nAs\n0.20 0.87 0.41", + "slices": "Sr Sr As As As As As As 0 7 o - o 0 7 o o o 0 5 o - - 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 0 6 - o o 0 6 o o o 0 4 o o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 + o o 1 7 o o o 1 7 + o o 1 5 o o o 1 6 o o o 1 6 o o + 1 4 o + + 2 4 o o + 2 7 + - o 3 5 o - o 3 6 - o + 4 6 o - o 4 5 + - - 5 7 o o + " + }, + { + "local_env": "I4/mmm\nCa (1a) Br[Ca]Br.[Br].[Br].[Br].[Br]\nBr (2c) [Ca]Br.[Cs][Cs].[Cs][Cs].[Ca]\nCs (2e) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Ca]Br.[Cs]", + "composition": "Br4CaCs2", + "cif_symmetrized": "data_Cs2CaBr4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2CaBr4\n_chemical_formula_sum 'Cs4 Ca2 Br8'\n_cell_volume 601.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.0 0.16 1.0\n Br Br3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2CaBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 9.97\n_cell_angle_alpha 106.74\n_cell_angle_beta 106.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaBr4\n_chemical_formula_sum 'Cs2 Ca1 Br4'\n_cell_volume 300.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.36 0.36 0.71 1.0\n Cs Cs1 1 0.64 0.64 0.29 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.16 0.16 0.32 1.0\n Br Br4 1 0.84 0.84 0.68 1.0\n Br Br5 1 0.0 0.5 0.0 1.0\n Br Br6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 5.6\nCa 2 4.8 1 76\nBr 3 2.9 1 0 2 0\nBr 2 3.6 1 46 4 180\nBr 3 2.9 2 53 4 118\nBr 3 2.9 2 53 6 123", + "mbid": "mb-log-kvrh-00523", + "atom_sequences": "Cs Cs Ca Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Ca Br Br Br Br 5.74 5.74 9.97 106 106 90", + "crystal_text_llm": "5.7 5.7 10.0\n106 106 90\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nCa\n0.00 0.00 0.00\nBr\n0.16 0.16 0.32\nBr\n0.84 0.84 0.68\nBr\n0.00 0.50 0.00\nBr\n0.50 0.00 0.00", + "slices": "Cs Cs Ca Br Br Br Br 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nO (1a) [K]O[K].[K].[K].[K].[K]\nK (2c) [O][K].[O].[Br].[Br].[Br].[Br]\nBr (2e) [K][K].[K][K].[K][K].[K]Br.[K].[K]\nK (2e) [O][K].[Br]", + "composition": "Br2K4O", + "cif_symmetrized": "data_K4Br2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 16.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K4Br2O\n_chemical_formula_sum 'K8 Br4 O2'\n_cell_volume 459.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.15 1.0\n K K1 4 0.0 0.5 0.0 1.0\n Br Br2 4 0.0 0.0 0.35 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_K4Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 9.16\n_cell_angle_alpha 106.6\n_cell_angle_beta 106.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K4Br2O\n_chemical_formula_sum 'K4 Br2 O1'\n_cell_volume 229.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.15 0.15 0.31 1.0\n K K2 1 0.0 0.5 0.0 1.0\n K K3 1 0.85 0.85 0.69 1.0\n K K4 1 0.5 0.0 0.0 1.0\n Br Br5 1 0.35 0.35 0.71 1.0\n Br Br6 1 0.65 0.65 0.29 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 3.7\nK 1 4.9 2 95\nK 1 3.7 2 60 3 -93\nBr 1 3.3 3 49 2 -150\nBr 3 3.3 2 24 4 48\nO 1 2.6 2 45 4 -55", + "mbid": "mb-log-kvrh-00541", + "atom_sequences": "K K K K Br Br O", + "atom_sequences_plusplus": "K K K K Br Br O 5.24 5.24 9.16 106 106 90", + "crystal_text_llm": "5.2 5.2 9.2\n106 106 89\nK\n0.15 0.15 0.31\nK\n0.00 0.50 0.00\nK\n0.85 0.85 0.69\nK\n0.50 0.00 0.00\nBr\n0.35 0.35 0.71\nBr\n0.65 0.65 0.29\nO\n0.00 0.00 0.00", + "slices": "K K K K Br Br O 0 6 o o o 0 4 o o o 0 5 o o o 0 5 o - o 0 5 - o o 0 5 - - o 1 6 o + o 1 6 o o o 1 4 o o - 1 4 - o - 1 5 o o o 1 5 - o o 2 6 + + + 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 2 5 o o o 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o " + }, + { + "local_env": "I4_1/a\nHf (2a) [O][Hf]([O])([O])([O])([O])[O].[O].[O]\nGe (2b) [O][Ge]([O])([O])[O]\nO (8f) [Ge]O[Hf].[Hf]", + "composition": "Ge2Hf2O8", + "cif_symmetrized": "data_HfGeO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural HfGeO4\n_chemical_formula_sum 'Hf4 Ge4 O16'\n_cell_volume 253.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n O O2 16 0.17 0.23 0.83 1.0\n", + "cif_p1": "data_HfGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 6.33\n_cell_angle_alpha 112.73\n_cell_angle_beta 112.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeO4\n_chemical_formula_sum 'Hf2 Ge2 O8'\n_cell_volume 126.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf10 1 0.38 0.12 0.75 1.0\n Hf Hf11 1 0.62 0.88 0.25 1.0\n Ge Ge8 1 0.88 0.62 0.75 1.0\n Ge Ge9 1 0.12 0.38 0.25 1.0\n O O0 1 0.31 0.47 0.09 1.0\n O O1 1 0.62 0.81 0.59 1.0\n O O2 1 0.97 0.27 0.59 1.0\n O O3 1 0.77 0.12 0.09 1.0\n O O4 1 0.23 0.88 0.91 1.0\n O O5 1 0.03 0.73 0.41 1.0\n O O6 1 0.38 0.19 0.41 1.0\n O O7 1 0.69 0.53 0.91 1.0\n", + "zmatrix": "Hf\nHf 1 6.1\nGe 1 3.5 2 31\nGe 2 3.5 1 31 3 -180\nO 4 1.8 2 31 3 -126\nO 3 1.8 2 31 5 -81\nO 3 1.8 6 122 1 84\nO 7 2.7 5 46 2 -100\nO 6 3.3 1 56 3 -122\nO 4 1.8 6 67 9 45\nO 4 1.8 1 31 7 28\nO 3 1.8 1 31 11 153", + "mbid": "mb-log-kvrh-00557", + "atom_sequences": "Hf Hf Ge Ge O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Ge Ge O O O O O O O O 4.89 4.89 6.33 112 112 90", + "crystal_text_llm": "4.9 4.9 6.3\n112 112 89\nHf\n0.38 0.12 0.75\nHf\n0.62 0.88 0.25\nGe\n0.88 0.62 0.75\nGe\n0.12 0.38 0.25\nO\n0.31 0.47 0.09\nO\n0.62 0.81 0.59\nO\n0.97 0.27 0.59\nO\n0.77 0.12 0.09\nO\n0.23 0.88 0.91\nO\n0.03 0.73 0.41\nO\n0.38 0.19 0.41\nO\n0.69 0.53 0.91", + "slices": "Hf Hf Ge Ge O O O O O O O O 0 9 o - o 0 8 o - o 0 10 o o o 0 6 - o o 0 4 o o + 0 5 o - o 0 7 o o + 0 11 o o o 1 4 o o o 1 8 o o - 1 10 o + o 1 11 o o - 1 9 + o o 1 5 o o o 1 7 o + o 1 6 o + o 2 11 o o o 2 5 o o o 2 6 o o o 2 8 + o o 3 7 - o o 3 9 o o o 3 10 o o o 3 4 o o o " + }, + { + "local_env": "C2/m\nSn (1c) [O][Sn]([O])([O])[O].[O].[O]\nSn (2g) [O][Sn]([O])([O])[O].[O].[O]\nCa (2i) [O][Ca][O].[O].[O].[O].[O]\nO (2i) [Sn]O[Sn].[Ca]\nO (2i) [Sn]O[Sn].[Ca][Sn]\nO (4j) [Ca][Ca][Sn]O[Sn]", + "composition": "Ca2O8Sn3", + "cif_symmetrized": "data_Ca2Sn3O8\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.5\n_cell_length_b 6.42\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ca2Sn3O8\n_chemical_formula_sum 'Ca4 Sn6 O16'\n_cell_volume 373.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.22 0.5 0.66 1.0\n Sn Sn1 4 0.0 0.26 0.0 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n O O3 8 0.11 0.22 0.4 1.0\n O O4 4 0.1 0.0 0.92 1.0\n O O5 4 0.11 0.5 0.95 1.0\n", + "cif_p1": "data_Ca2Sn3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 6.42\n_cell_length_c 6.58\n_cell_angle_alpha 119.19\n_cell_angle_beta 108.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Sn3O8\n_chemical_formula_sum 'Ca2 Sn3 O8'\n_cell_volume 186.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.66 0.72 0.44 1.0\n Ca Ca1 1 0.34 0.28 0.56 1.0\n Sn Sn2 1 0.5 1.0 0.0 1.0\n Sn Sn3 1 1.0 0.74 0.0 1.0\n Sn Sn4 1 1.0 0.26 0.0 1.0\n O O5 1 0.05 0.39 0.78 1.0\n O O6 1 0.95 0.61 0.22 1.0\n O O7 1 0.08 0.9 0.8 1.0\n O O8 1 0.92 0.1 0.2 1.0\n O O9 1 0.4 0.33 0.22 1.0\n O O10 1 0.4 0.89 0.22 1.0\n O O11 1 0.6 0.11 0.78 1.0\n O O12 1 0.6 0.67 0.78 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nSn 1 4.0 2 142\nSn 3 3.2 1 65 2 -124\nSn 4 3.0 1 67 3 -143\nO 2 2.3 1 122 5 -173\nO 5 2.1 4 43 1 -18\nO 6 3.2 2 89 1 5\nO 5 2.2 7 98 1 -31\nO 1 2.3 2 40 9 60\nO 3 2.1 1 28 7 161\nO 2 2.3 6 95 10 177\nO 2 2.3 1 40 10 180", + "mbid": "mb-log-kvrh-00566", + "atom_sequences": "Ca Ca Sn Sn Sn O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Sn Sn Sn O O O O O O O O 5.41 6.42 6.58 119 108 90", + "crystal_text_llm": "5.4 6.4 6.6\n119 108 89\nCa\n0.66 0.72 0.44\nCa\n0.34 0.28 0.56\nSn\n0.50 1.00 0.00\nSn\n1.00 0.74 0.00\nSn\n1.00 0.26 0.00\nO\n0.05 0.39 0.78\nO\n0.95 0.61 0.22\nO\n0.08 0.90 0.80\nO\n0.92 0.10 0.20\nO\n0.40 0.33 0.22\nO\n0.40 0.89 0.22\nO\n0.60 0.11 0.78\nO\n0.60 0.67 0.78", + "slices": "Ca Ca Sn Sn Sn O O O O O O O O 0 12 o o o 0 9 o o o 0 10 o o o 0 11 o + o 0 6 o o o 0 7 + o o 1 8 - o o 1 5 o o o 1 10 o - o 1 11 o o o 1 12 o o o 1 9 o o o 2 7 o o - 2 10 o o o 2 9 o + o 2 12 o o - 2 11 o + - 2 8 o + o 3 12 o o - 3 6 o o o 3 8 o + o 3 5 + o - 3 7 + o - 3 10 + o o 4 11 o o - 4 8 o o o 4 6 o o o 4 7 + - - 4 5 + o - 4 9 + o o " + }, + { + "local_env": "R-3\nW (1a) F[W](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[W]F.F[Mg]", + "composition": "F6MgW", + "cif_symmetrized": "data_MgWF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 14.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgWF6\n_chemical_formula_sum 'Mg3 W3 F18'\n_cell_volume 357.84\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 -0.0 0.0 0.5 1.0\n W W1 3 0.0 0.0 0.0 1.0\n F F2 18 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_MgWF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 56.91\n_cell_angle_beta 56.91\n_cell_angle_gamma 56.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWF6\n_chemical_formula_sum 'Mg1 W1 F6'\n_cell_volume 119.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.5 1.0\n W W1 1 0.0 0.0 0.0 1.0\n F F2 1 0.34 0.16 0.75 1.0\n F F3 1 0.16 0.75 0.34 1.0\n F F4 1 0.25 0.66 0.84 1.0\n F F5 1 0.84 0.25 0.66 1.0\n F F6 1 0.66 0.84 0.25 1.0\n F F7 1 0.75 0.34 0.16 1.0\n", + "zmatrix": "Mg\nW 1 7.1\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 4 90 3 -90\nF 1 2.0 3 90 5 90\nF 1 2.0 4 90 5 -90\nF 1 2.0 6 90 7 90", + "mbid": "mb-log-kvrh-00569", + "atom_sequences": "Mg W F F F F F F", + "atom_sequences_plusplus": "Mg W F F F F F F 5.66 5.66 5.66 56 56 56", + "crystal_text_llm": "5.7 5.7 5.7\n56 56 56\nMg\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nF\n0.34 0.16 0.75\nF\n0.16 0.75 0.34\nF\n0.25 0.66 0.84\nF\n0.84 0.25 0.66\nF\n0.66 0.84 0.25\nF\n0.75 0.34 0.16", + "slices": "Mg W F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "Pmn2_1\nSe (2a) [P][Se][Cu].[Cu].[Cu]\nSe (2a) [P][Se][Cu].[Cu].[Cu]\nCu (2a) [Se][Cu]([Se])([Se])[Se]\nP (2a) [Se][P]([Se])([Se])[Se]\nSe (4b) [P][Se][Cu].[Cu].[Cu]\nCu (4b) [Se][Cu]([Se])([Se])[Se]", + "composition": "Cu6P2Se8", + "cif_symmetrized": "data_Cu3PSe4\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 7.75\n_cell_length_b 6.73\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Cu3PSe4\n_chemical_formula_sum 'Cu6 P2 Se8'\n_cell_volume 335.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.25 0.18 0.51 1.0\n Cu Cu1 2 0.0 0.35 1.0 1.0\n P P2 2 0.0 0.67 0.5 1.0\n Se Se3 4 0.24 0.84 0.38 1.0\n Se Se4 2 0.0 0.35 0.37 1.0\n Se Se5 2 0.0 0.68 0.86 1.0\n", + "cif_p1": "data_Cu3PSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.73\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3PSe4\n_chemical_formula_sum 'Cu6 P2 Se8'\n_cell_volume 335.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.01 0.82 0.75 1.0\n Cu Cu3 1 0.51 0.18 0.75 1.0\n Cu Cu4 1 0.51 0.18 0.25 1.0\n Cu Cu5 1 0.01 0.82 0.25 1.0\n Cu Cu6 1 1.0 0.35 0.0 1.0\n Cu Cu7 1 0.5 0.65 0.5 1.0\n P P0 1 0.5 0.67 0.0 1.0\n P P1 1 1.0 0.33 0.5 1.0\n Se Se8 1 0.36 0.32 0.5 1.0\n Se Se9 1 0.86 0.68 0.0 1.0\n Se Se10 1 0.87 0.65 0.5 1.0\n Se Se11 1 0.37 0.35 0.0 1.0\n Se Se12 1 0.38 0.84 0.76 1.0\n Se Se13 1 0.88 0.16 0.74 1.0\n Se Se14 1 0.88 0.16 0.26 1.0\n Se Se15 1 0.38 0.84 0.24 1.0\n", + "zmatrix": "Cu\nCu 1 5.4\nCu 2 3.9 1 89\nCu 1 3.8 3 54 2 180\nCu 3 3.8 2 120 4 106\nCu 2 3.8 3 58 4 -35\nP 3 3.8 4 45 5 -14\nP 2 3.9 3 59 5 -2\nSe 2 2.4 3 35 6 44\nSe 7 2.3 5 36 3 145\nSe 8 2.3 6 35 10 70\nSe 7 2.3 3 36 10 129\nSe 1 2.4 6 38 11 3\nSe 8 2.3 2 36 11 129\nSe 8 2.3 3 36 5 -39\nSe 7 2.3 4 36 6 -39", + "mbid": "mb-log-kvrh-00598", + "atom_sequences": "Cu Cu Cu Cu Cu Cu P P Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu P P Se Se Se Se Se Se Se Se 6.43 6.73 7.75 90 90 90", + "crystal_text_llm": "6.4 6.7 7.8\n90 90 90\nCu\n0.01 0.82 0.75\nCu\n0.51 0.18 0.75\nCu\n0.51 0.18 0.25\nCu\n0.01 0.82 0.25\nCu\n1.00 0.35 0.00\nCu\n0.50 0.65 0.50\nP\n0.50 0.67 0.00\nP\n1.00 0.33 0.50\nSe\n0.36 0.32 0.50\nSe\n0.86 0.68 0.00\nSe\n0.87 0.65 0.50\nSe\n0.37 0.35 0.00\nSe\n0.38 0.84 0.76\nSe\n0.88 0.16 0.74\nSe\n0.88 0.16 0.26\nSe\n0.38 0.84 0.24", + "slices": "Cu Cu Cu Cu Cu Cu P P Se Se Se Se Se Se Se Se 0 10 - o o 0 9 - o + 0 13 - + o 0 12 o o o 1 12 o - o 1 8 o o o 1 11 o o + 1 13 o o o 2 15 o - o 2 11 o o o 2 8 o o o 2 14 o o o 3 9 - o o 3 10 - o o 3 14 - + o 3 15 o o o 4 13 o o - 4 14 o o o 4 9 o o o 4 11 + o o 5 8 o o o 5 15 o o o 5 12 o o o 5 10 o o o 6 11 o o o 6 12 o o - 6 15 o o o 6 9 o o o 7 14 o o o 7 13 o o o 7 10 o o o 7 8 + o o " + }, + { + "local_env": "Pnma\nTm (4c) [Pt][Tm]123([Pt][Pt][Pt]1)[Pt][Pt]3[Pt]2\nPt (4c) [Tm]1234[Tm]567[Pt]893[Tm]3%101[Tm]168[Pt]6893[Tm]392[Pt]456[Tm@@]73[Tm]%10189", + "composition": "Pt4Tm4", + "cif_symmetrized": "data_TmPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.98\n_cell_length_b 4.42\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TmPt\n_chemical_formula_sum 'Tm4 Pt4'\n_cell_volume 172.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.18 0.25 0.64 1.0\n Pt Pt1 4 0.04 0.25 0.16 1.0\n", + "cif_p1": "data_TmPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 6.98\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPt\n_chemical_formula_sum 'Tm4 Pt4'\n_cell_volume 172.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.75 0.82 0.36 1.0\n Tm Tm1 1 0.25 0.18 0.64 1.0\n Tm Tm2 1 0.25 0.68 0.86 1.0\n Tm Tm3 1 0.75 0.32 0.14 1.0\n Pt Pt4 1 0.75 0.96 0.84 1.0\n Pt Pt5 1 0.25 0.04 0.16 1.0\n Pt Pt6 1 0.25 0.54 0.34 1.0\n Pt Pt7 1 0.75 0.46 0.66 1.0\n", + "zmatrix": "Tm\nTm 1 5.2\nTm 1 3.7 2 45\nTm 2 3.7 1 45 3 180\nPt 1 2.9 3 51 4 -143\nPt 2 2.9 4 51 3 143\nPt 1 2.9 4 51 3 -39\nPt 7 2.9 2 59 3 63", + "mbid": "mb-log-kvrh-00608", + "atom_sequences": "Tm Tm Tm Tm Pt Pt Pt Pt", + "atom_sequences_plusplus": "Tm Tm Tm Tm Pt Pt Pt Pt 4.42 6.98 5.58 90 90 90", + "crystal_text_llm": "4.4 7.0 5.6\n90 90 90\nTm\n0.75 0.82 0.36\nTm\n0.25 0.18 0.64\nTm\n0.25 0.68 0.86\nTm\n0.75 0.32 0.14\nPt\n0.75 0.96 0.84\nPt\n0.25 0.04 0.16\nPt\n0.25 0.54 0.34\nPt\n0.75 0.46 0.66", + "slices": "Tm Tm Tm Tm Pt Pt Pt Pt 0 6 o o o 0 6 + o o 0 5 o + o 0 5 + + o 0 7 o o o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 o - o 1 7 - o o 1 7 o o o 1 5 o o o 1 5 o o + 1 6 o o o 2 7 - o o 2 7 o o o 2 4 - o o 2 4 o o o 2 6 o o o 2 6 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 6 o o o 3 6 + o o 3 4 o - - 3 7 o o - 3 7 o o o 4 5 o + + 4 5 + + + 6 7 - o o 6 7 o o o " + }, + { + "local_env": "C2/m\nC (1a) [Y]C1([Y])[Cr]2[Y][Cr]1[Y]2\nCr (2i) [C][Cr]([C])([C])[C]\nY (2i) [C][Y]([Y])([C])([C])([C])[C]\nC (2i) [Y]12[C@]34[Cr]5[Y@]62[Y@]21[Cr]3[Cr]4562", + "composition": "C3Cr2Y2", + "cif_symmetrized": "data_Y2Cr2C3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.46\n_cell_length_b 3.38\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y2Cr2C3\n_chemical_formula_sum 'Y4 Cr4 C6'\n_cell_volume 190.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.11 0.5 0.32 1.0\n Cr Cr1 4 0.16 0.0 0.89 1.0\n C C2 4 0.21 0.5 0.77 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Y2Cr2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 5.5\n_cell_length_c 5.58\n_cell_angle_alpha 104.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Cr2C3\n_chemical_formula_sum 'Y2 Cr2 C3'\n_cell_volume 95.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.39 0.79 0.68 1.0\n Y Y1 1 0.61 0.21 0.32 1.0\n Cr Cr2 1 0.16 0.31 0.89 1.0\n Cr Cr3 1 0.84 0.69 0.11 1.0\n C C4 1 0.71 0.43 0.77 1.0\n C C5 1 0.29 0.57 0.23 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.6\nCr 1 3.0 2 64\nCr 2 3.0 1 64 3 -180\nC 3 2.0 2 43 1 -72\nC 4 2.0 1 43 2 72\nC 2 2.5 6 69 4 -115", + "mbid": "mb-log-kvrh-00615", + "atom_sequences": "Y Y Cr Cr C C C", + "atom_sequences_plusplus": "Y Y Cr Cr C C C 3.38 5.5 5.58 104 90 107", + "crystal_text_llm": "3.4 5.5 5.6\n104 90 107\nY\n0.39 0.79 0.68\nY\n0.61 0.21 0.32\nCr\n0.16 0.31 0.89\nCr\n0.84 0.69 0.11\nC\n0.71 0.43 0.77\nC\n0.29 0.57 0.23\nC\n0.00 0.00 0.00", + "slices": "Y Y Cr Cr C C C 0 3 - o + 0 3 o o + 0 4 - o o 0 4 o o o 0 6 o + + 0 6 + + + 0 5 o o o 0 2 o o o 1 6 o o o 1 6 + o o 1 5 o o o 1 5 + o o 1 2 o o - 1 2 + o - 1 3 o o o 1 4 o o o 2 4 - o o 2 4 o o o 2 6 o o + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o - 3 6 + + o " + }, + { + "local_env": "P4_2/mnm\nPb (2a) Cl[Pb]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (4f) Cl[Pb].[Pb].[Pb]", + "composition": "Cl4Pb2", + "cif_symmetrized": "data_PbCl2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural PbCl2\n_chemical_formula_sum 'Pb2 Cl4'\n_cell_volume 208.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.0 0.0 0.0 1.0\n Cl Cl1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_PbCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbCl2\n_chemical_formula_sum 'Pb2 Cl4'\n_cell_volume 208.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.3 0.3 0.0 1.0\n Cl Cl3 1 0.7 0.7 0.0 1.0\n Cl Cl4 1 0.8 0.2 0.5 1.0\n Cl Cl5 1 0.2 0.8 0.5 1.0\n", + "zmatrix": "Pb\nPb 1 5.3\nCl 1 2.9 2 25\nCl 2 2.9 3 81 1 180\nCl 2 2.9 3 90 4 -90\nCl 2 2.9 3 90 4 90", + "mbid": "mb-log-kvrh-00616", + "atom_sequences": "Pb Pb Cl Cl Cl Cl", + "atom_sequences_plusplus": "Pb Pb Cl Cl Cl Cl 6.82 6.82 4.48 90 90 90", + "crystal_text_llm": "6.8 6.8 4.5\n90 90 90\nPb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nCl\n0.30 0.30 0.00\nCl\n0.70 0.70 0.00\nCl\n0.80 0.20 0.50\nCl\n0.20 0.80 0.50", + "slices": "Pb Pb Cl Cl Cl Cl 0 3 - - o 0 4 - o - 0 4 - o o 0 5 o - - 0 5 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 5 o o o 1 4 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P4_2/mnm\nPb (2a) Br[Pb](Br)(Br)Br.[Br].[Br]\nBr (4f) Br[Pb].[Pb].[Pb]", + "composition": "Br4Pb2", + "cif_symmetrized": "data_PbBr2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural PbBr2\n_chemical_formula_sum 'Pb2 Br4'\n_cell_volume 237.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.0 0.0 0.0 1.0\n Br Br1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_PbBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbBr2\n_chemical_formula_sum 'Pb2 Br4'\n_cell_volume 237.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n Br Br2 1 0.3 0.3 0.0 1.0\n Br Br3 1 0.7 0.7 0.0 1.0\n Br Br4 1 0.8 0.2 0.5 1.0\n Br Br5 1 0.2 0.8 0.5 1.0\n", + "zmatrix": "Pb\nPb 1 5.6\nBr 1 3.1 2 24\nBr 2 3.1 3 82 1 -180\nBr 2 3.1 3 90 4 -90\nBr 2 3.1 3 90 4 90", + "mbid": "mb-log-kvrh-00617", + "atom_sequences": "Pb Pb Br Br Br Br", + "atom_sequences_plusplus": "Pb Pb Br Br Br Br 7.17 7.17 4.61 90 90 90", + "crystal_text_llm": "7.2 7.2 4.6\n90 90 90\nPb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nBr\n0.30 0.30 0.00\nBr\n0.70 0.70 0.00\nBr\n0.80 0.20 0.50\nBr\n0.20 0.80 0.50", + "slices": "Pb Pb Br Br Br Br 0 3 - - o 0 4 - o - 0 4 - o o 0 5 o - - 0 5 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 5 o o o 1 4 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "I4/mmm\nPd (1a) [PdH2]\nH (2e) [Li][PdH]([Li])([Li])[Li].[Li]\nLi (2e) [PdH]1[PdH][PdH][PdH]1.[LiH]", + "composition": "H2Li2Pd", + "cif_symmetrized": "data_Li2H2Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 10.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li2H2Pd\n_chemical_formula_sum 'Li4 H4 Pd2'\n_cell_volume 100.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.35 1.0\n H H1 4 0.0 0.0 0.16 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li2H2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 147.72\n_cell_angle_beta 147.72\n_cell_angle_gamma 46.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2H2Pd\n_chemical_formula_sum 'Li2 H2 Pd1'\n_cell_volume 50.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.65 0.65 0.0 1.0\n Li Li1 1 0.35 0.35 0.0 1.0\n H H2 1 0.84 0.84 0.0 1.0\n H H3 1 0.16 0.16 0.0 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nH 1 2.0 2 180\nH 2 2.0 1 180 3 90\nPd 4 1.7 2 180 1 90", + "mbid": "mb-log-kvrh-00619", + "atom_sequences": "Li Li H H Pd", + "atom_sequences_plusplus": "Li Li H H Pd 5.62 5.62 5.62 147 147 46", + "crystal_text_llm": "5.6 5.6 5.6\n147 147 46\nLi\n0.65 0.65 0.00\nLi\n0.35 0.35 0.00\nH\n0.84 0.84 0.00\nH\n0.16 0.16 0.00\nPd\n0.00 0.00 0.00", + "slices": "Li Li H H Pd 0 3 o o - 0 3 o + o 0 3 + o o 0 3 + + + 0 2 o o o 1 2 - - - 1 2 - o o 1 2 o - o 1 2 o o + 1 3 o o o 2 4 + + o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nYb (1b) F[Yb](F)(F)(F)(F)F\nF (3c) F[Yb].[Yb]", + "composition": "F3RbYb", + "cif_symmetrized": "data_RbYbF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbYbF3\n_chemical_formula_sum 'Rb1 Yb1 F3'\n_cell_volume 88.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Yb Yb1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbYbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbYbF3\n_chemical_formula_sum 'Rb1 Yb1 F3'\n_cell_volume 88.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb3 1 0.0 0.0 0.0 1.0\n Yb Yb4 1 0.5 0.5 0.5 1.0\n F F0 1 0.0 0.5 0.5 1.0\n F F1 1 0.5 0.0 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Rb\nYb 1 3.9\nF 2 2.2 1 55\nF 2 2.2 1 55 3 120\nF 2 2.2 3 90 4 90", + "mbid": "mb-log-kvrh-00620", + "atom_sequences": "Rb Yb F F F", + "atom_sequences_plusplus": "Rb Yb F F F 4.45 4.45 4.45 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nRb\n0.00 0.00 0.00\nYb\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "Rb Yb F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/mmm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1d) [Bi]O[Bi]\nBi (2h) [O][Bi]([O])[O].[O].[O]\nO (4i) [Bi]O[Bi]([Rb])[Rb]", + "composition": "Bi2O5Rb2", + "cif_symmetrized": "data_Rb2Bi2O5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 9.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Rb2Bi2O5\n_chemical_formula_sum 'Rb2 Bi2 O5'\n_cell_volume 172.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.0 0.0 0.5 1.0\n Bi Bi2 2 0.5 0.5 0.27 1.0\n O O3 4 0.0 0.5 0.23 1.0\n O O4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Rb2Bi2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.06\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Bi2O5\n_chemical_formula_sum 'Rb2 Bi2 O5'\n_cell_volume 172.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.5 0.0 0.0 1.0\n Bi Bi2 1 0.27 0.5 0.5 1.0\n Bi Bi3 1 0.73 0.5 0.5 1.0\n O O4 1 0.23 0.5 0.0 1.0\n O O5 1 0.77 0.5 0.0 1.0\n O O6 1 0.5 0.5 0.5 1.0\n O O7 1 0.23 0.0 0.5 1.0\n O O8 1 0.77 0.0 0.5 1.0\n", + "zmatrix": "Rb\nRb 1 4.5\nBi 2 3.7 1 55\nBi 2 3.7 3 69 1 180\nO 3 2.2 1 50 2 66\nO 4 2.2 2 61 5 -98\nO 4 2.1 3 0 2 0\nO 3 2.2 1 50 5 -132\nO 4 2.2 6 89 2 56", + "mbid": "mb-log-kvrh-00624", + "atom_sequences": "Rb Rb Bi Bi O O O O O", + "atom_sequences_plusplus": "Rb Rb Bi Bi O O O O O 9.06 4.37 4.37 90 90 90", + "crystal_text_llm": "9.1 4.4 4.4\n90 90 90\nRb\n0.00 0.00 0.00\nRb\n0.50 0.00 0.00\nBi\n0.27 0.50 0.50\nBi\n0.73 0.50 0.50\nO\n0.23 0.50 0.00\nO\n0.77 0.50 0.00\nO\n0.50 0.50 0.50\nO\n0.23 0.00 0.50\nO\n0.77 0.00 0.50", + "slices": "Rb Rb Bi Bi O O O O O 0 5 - - o 0 5 - o o 0 8 - o - 0 8 - o o 0 4 o - o 0 4 o o o 0 7 o o - 0 7 o o o 1 2 o - - 1 2 o - o 1 2 o o - 1 2 o o o 1 4 o - o 1 4 o o o 1 7 o o - 1 7 o o o 1 6 o - - 1 6 o - o 1 6 o o - 1 6 o o o 1 3 o - - 1 3 o - o 1 3 o o - 1 3 o o o 1 5 o - o 1 5 o o o 1 8 o o - 1 8 o o o 2 7 o o o 2 7 o + o 2 4 o o o 2 4 o o + 2 6 o o o 3 6 o o o 3 8 o o o 3 8 o + o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1P2[Rh@]34P1[Rh@@]14[Rh@@]45[Rh@@]23P4[Ba][P@]23[Ba][P@@]15[Ba]P1[Rh@@]42[Rh@@]23P3[Rh@@]52[Rh@@]14P5[Ba]3\nRh (2d) [Rh]1P2[Rh]3[Rh]4562P1[Rh]4P6[Rh]P35\nP (2e) [Rh]12[Rh]3[P]42[Rh]1[Rh]34", + "composition": "BaP2Rh2", + "cif_symmetrized": "data_Ba(PRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 12.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(PRh)2\n_chemical_formula_sum 'Ba2 P4 Rh4'\n_cell_volume 202.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.35 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(PRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 6.97\n_cell_angle_alpha 106.6\n_cell_angle_beta 106.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(PRh)2\n_chemical_formula_sum 'Ba1 P2 Rh2'\n_cell_volume 101.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n P P0 1 0.65 0.65 0.3 1.0\n P P1 1 0.35 0.35 0.7 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nP 1 3.4\nP 2 3.8 1 76\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-00632", + "atom_sequences": "Ba P P Rh Rh", + "atom_sequences_plusplus": "Ba P P Rh Rh 3.99 3.99 6.97 106 106 90", + "crystal_text_llm": "4.0 4.0 7.0\n106 106 90\nBa\n0.00 0.00 0.00\nP\n0.65 0.65 0.30\nP\n0.35 0.35 0.70\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ba P P Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nBa (1a) [S][Ba][S].[S].[S].[S].[S]\nAg (2d) [Ag]1S[Ag]2345S1([Ag]2S5)[Ag]3S4\nS (2d) [Ba]1[Ag]2[Ag]34[Ag]1S1523[Ag]4([Ba]1)[Ba]5", + "composition": "Ag2BaS2", + "cif_symmetrized": "data_Ba(AgS)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(AgS)2\n_chemical_formula_sum 'Ba1 Ag2 S2'\n_cell_volume 123.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.63 1.0\n S S2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ba(AgS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AgS)2\n_chemical_formula_sum 'Ba1 Ag2 S2'\n_cell_volume 123.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ag Ag2 1 0.67 0.33 0.37 1.0\n Ag Ag3 1 0.33 0.67 0.63 1.0\n S S0 1 0.67 0.33 0.74 1.0\n S S1 1 0.33 0.67 0.26 1.0\n", + "zmatrix": "Ba\nAg 1 3.7\nAg 2 3.1 1 98\nS 2 2.7 3 54 1 -143\nS 3 2.7 2 54 1 -37", + "mbid": "mb-log-kvrh-00635", + "atom_sequences": "Ba Ag Ag S S", + "atom_sequences_plusplus": "Ba Ag Ag S S 4.43 4.43 7.28 90 90 120", + "crystal_text_llm": "4.4 4.4 7.3\n90 90 120\nBa\n0.00 0.00 0.00\nAg\n0.67 0.33 0.37\nAg\n0.33 0.67 0.63\nS\n0.67 0.33 0.74\nS\n0.33 0.67 0.26", + "slices": "Ba Ag Ag S S 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "Pbam\nCa (2d) [Sb][Ca][Sb].[Sb][Ca][Sb].[Sb][Ca][Sb]\nSb (4g) [Ca][Ca][Sb]([Ca][Ca])[In].[Ca].[Ca]\nSb (4g) [Ca][Sb]([Sb]([Ca])[Ca])[In].[Ca].[Ca].[Ca]\nIn (4g) [Sb][In]([Sb]([Ca])[Ca])[Sb].[Sb]\nSb (4h) [Ca][Ca][Sb]([In])[In].[Ca].[Ca]\nCa (4h) [Sb][In][Sb]([Ca][Sb][In][Sb]1[Ca][Sb][In]1)[In][Sb]\nCa (4h) [Sb][In][Sb][Sb][Ca][Sb][Sb][In][Sb].[Sb]", + "composition": "Ca10In4Sb12", + "cif_symmetrized": "data_Ca5(InSb3)2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 12.24\n_cell_length_b 14.43\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Ca5(InSb3)2\n_chemical_formula_sum 'Ca10 In4 Sb12'\n_cell_volume 816.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.09 0.25 0.0 1.0\n Ca Ca1 4 0.18 0.51 0.0 1.0\n Ca Ca2 2 0.0 0.0 0.0 1.0\n In In3 4 0.16 0.71 0.5 1.0\n Sb Sb4 4 0.04 0.4 0.5 1.0\n Sb Sb5 4 0.15 0.09 0.5 1.0\n Sb Sb6 4 0.16 0.83 0.0 1.0\n", + "cif_p1": "data_Ca5(InSb3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 12.24\n_cell_length_c 14.43\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5(InSb3)2\n_chemical_formula_sum 'Ca10 In4 Sb12'\n_cell_volume 816.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.68 0.49 1.0\n Ca Ca1 1 0.5 0.82 0.99 1.0\n Ca Ca2 1 0.5 0.41 0.25 1.0\n Ca Ca3 1 0.5 0.91 0.25 1.0\n Ca Ca4 1 0.5 0.59 0.75 1.0\n Ca Ca5 1 0.5 0.18 0.01 1.0\n Ca Ca6 1 0.5 0.09 0.75 1.0\n Ca Ca7 1 0.5 1.0 0.5 1.0\n Ca Ca8 1 0.5 0.32 0.51 1.0\n Ca Ca9 1 0.5 0.5 0.0 1.0\n In In10 1 1.0 0.66 0.29 1.0\n In In11 1 0.0 0.16 0.21 1.0\n In In12 1 0.0 0.84 0.79 1.0\n In In13 1 0.0 0.34 0.71 1.0\n Sb Sb14 1 1.0 0.96 0.1 1.0\n Sb Sb15 1 0.0 0.85 0.41 1.0\n Sb Sb16 1 0.5 0.66 0.17 1.0\n Sb Sb17 1 1.0 0.46 0.4 1.0\n Sb Sb18 1 1.0 0.65 0.91 1.0\n Sb Sb19 1 1.0 0.15 0.59 1.0\n Sb Sb20 1 0.0 0.04 0.9 1.0\n Sb Sb21 1 0.5 0.16 0.33 1.0\n Sb Sb22 1 0.5 0.84 0.67 1.0\n Sb Sb23 1 1.0 0.54 0.6 1.0\n Sb Sb24 1 0.0 0.35 0.09 1.0\n Sb Sb25 1 0.5 0.34 0.83 1.0\n", + "zmatrix": "Ca\nCa 1 7.4\nCa 1 4.8 2 150\nCa 1 4.4 3 84 2 180\nCa 1 4.0 2 29 3 0\nCa 3 4.4 1 176 4 0\nCa 5 6.1 1 105 3 0\nCa 4 3.7 1 57 5 0\nCa 3 4.0 1 59 7 0\nCa 3 3.7 6 57 4 0\nIn 1 3.7 4 56 3 49\nIn 6 3.7 3 56 9 49\nIn 2 3.7 5 56 8 49\nIn 9 3.7 7 56 5 -49\nSb 4 3.3 11 80 10 -80\nSb 8 3.2 4 56 1 -60\nSb 11 2.9 10 33 4 23\nSb 11 3.0 9 24 3 -109\nSb 5 3.3 2 49 13 161\nSb 7 3.3 9 49 18 -28\nSb 7 3.3 14 80 20 179\nSb 12 2.9 3 56 9 -42\nSb 13 2.9 8 33 5 23\nSb 18 2.9 1 58 5 -24\nSb 12 2.9 10 24 3 121\nSb 14 2.9 7 56 5 -28", + "mbid": "mb-log-kvrh-00655", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca In In In In Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca In In In In Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 4.62 12.24 14.43 89 90 90", + "crystal_text_llm": "4.6 12.2 14.4\n89 90 89\nCa\n0.50 0.68 0.49\nCa\n0.50 0.82 0.99\nCa\n0.50 0.41 0.25\nCa\n0.50 0.91 0.25\nCa\n0.50 0.59 0.75\nCa\n0.50 0.18 0.01\nCa\n0.50 0.09 0.75\nCa\n0.50 1.00 0.50\nCa\n0.50 0.32 0.51\nCa\n0.50 0.50 0.00\nIn\n1.00 0.66 0.29\nIn\n0.00 0.16 0.21\nIn\n0.00 0.84 0.79\nIn\n0.00 0.34 0.71\nSb\n1.00 0.96 0.10\nSb\n0.00 0.85 0.41\nSb\n0.50 0.66 0.17\nSb\n1.00 0.46 0.40\nSb\n1.00 0.65 0.91\nSb\n1.00 0.15 0.59\nSb\n0.00 0.04 0.90\nSb\n0.50 0.16 0.33\nSb\n0.50 0.84 0.67\nSb\n1.00 0.54 0.60\nSb\n0.00 0.35 0.09\nSb\n0.50 0.34 0.83", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca In In In In Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 17 - o o 0 17 o o o 0 10 - o o 0 10 o o o 0 4 o o o 0 23 - o o 0 23 o o o 0 15 o o o 0 15 + o o 0 22 o o o 0 7 o o o 1 18 - o o 1 18 o o o 1 16 o o + 1 20 o + o 1 20 + + o 1 12 o o o 1 12 + o o 1 14 - o + 1 14 o o + 1 9 o o + 1 3 o o + 2 24 o o o 2 24 + o o 2 11 o o o 2 11 + o o 2 16 o o o 2 17 - o o 2 17 o o o 2 10 - o o 2 10 o o o 2 21 o o o 2 8 o o o 2 9 o o o 3 16 o o o 3 15 o o o 3 15 + o o 3 10 - o o 3 10 o o o 3 11 o + o 3 11 + + o 3 14 - o o 3 14 o o o 3 21 o + o 3 7 o o o 4 13 o o o 4 13 + o o 4 23 - o o 4 23 o o o 4 12 o o o 4 12 + o o 4 18 - o o 4 18 o o o 4 9 o o + 4 25 o o o 4 22 o o o 5 20 o o - 5 20 + o - 5 11 o o o 5 11 + o o 5 14 - - o 5 14 o - o 5 24 o o o 5 24 + o o 5 6 o o - 5 9 o o o 5 25 o o - 6 20 o o o 6 20 + o o 6 12 o - o 6 12 + - o 6 13 o o o 6 13 + o o 6 19 - o o 6 19 o o o 6 22 o - o 6 7 o - o 6 25 o o o 7 15 o o o 7 15 + o o 7 22 o o o 7 21 o + o 7 19 - + o 7 19 o + o 7 8 o + o 8 21 o o o 8 19 - o o 8 19 o o o 8 17 - o o 8 17 o o o 8 13 o o o 8 13 + o o 8 23 - o o 8 23 o o o 9 24 o o o 9 24 + o o 9 18 - o - 9 18 o o - 9 16 o o o 9 25 o o - 10 16 o o o 10 16 + o o 10 17 o o o 10 15 + o o 11 14 - - o 11 21 - o o 11 21 o o o 11 24 o o o 12 18 - o o 12 22 - o o 12 22 o o o 12 20 o + o 13 19 - o o 13 23 - o o 13 25 - o o 13 25 o o o 14 20 + + - 17 23 o o o " + }, + { + "local_env": "Pm-3m\nTm (1a) [Pd@]123[Pd@]45[Pd@@]63[Pd]378[Pd@@]92[Pd@]21[Pd@]14[Pd]4%105[Pd]567[Tm]6784[Pd]421[Pd]396[Pd]%10574\nPd (3c) [Pd]1234[Tm]567[Pd@]83[Pd]39%10[Pd@]%112[Tm@]21[Pd@]16[Pd@]67[Tm]7%128%10[Pd]8453[Tm]39%117[Pd@@]21[Pd]6%1283", + "composition": "Pd3Tm", + "cif_symmetrized": "data_TmPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmPd3\n_chemical_formula_sum 'Tm1 Pd3'\n_cell_volume 68.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TmPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPd3\n_chemical_formula_sum 'Tm1 Pd3'\n_cell_volume 68.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.5 0.0 0.5 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Tm\nPd 1 2.9\nPd 1 2.9 2 60\nPd 2 2.9 3 60 1 71", + "mbid": "mb-log-kvrh-00656", + "atom_sequences": "Tm Pd Pd Pd", + "atom_sequences_plusplus": "Tm Pd Pd Pd 4.1 4.1 4.1 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTm\n0.00 0.00 0.00\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00", + "slices": "Tm Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mmm\nK (1a) [K][As].[K][As].[K][As].[K][As].[K][As].[As].[As].[As]\nFe (2d) [Fe]1[As]2[Fe][As]3[Fe]4562[As]1[Fe]4[As]6[Fe]35\nAs (2e) [Fe]1[Fe]2[Fe]3[Fe]1[As]23", + "composition": "As2Fe2K", + "cif_symmetrized": "data_K(FeAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 14.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K(FeAs)2\n_chemical_formula_sum 'K2 Fe4 As4'\n_cell_volume 201.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_K(FeAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 7.55\n_cell_angle_alpha 104.47\n_cell_angle_beta 104.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K(FeAs)2\n_chemical_formula_sum 'K1 Fe2 As2'\n_cell_volume 100.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.75 0.5 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n As As3 1 0.65 0.65 0.31 1.0\n As As4 1 0.35 0.35 0.69 1.0\n", + "zmatrix": "K\nFe 1 4.0\nFe 2 2.7 1 71\nAs 3 2.3 2 55 1 65\nAs 2 2.3 3 55 4 -180", + "mbid": "mb-log-kvrh-00661", + "atom_sequences": "K Fe Fe As As", + "atom_sequences_plusplus": "K Fe Fe As As 3.77 3.77 7.55 104 104 90", + "crystal_text_llm": "3.8 3.8 7.6\n104 104 90\nK\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nAs\n0.65 0.65 0.31\nAs\n0.35 0.35 0.69", + "slices": "K Fe Fe As As 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Imma\nCa (2e) [Ca]1[Zn@]23[Zn][Zn@]41[Ca][Zn@]15[Zn@]67[Zn]4[Zn]4[Zn]3[Zn@]([Zn@]([Ca]2)([Ca]1)[Zn]5)([Zn]64)[Ca]7\nZn (4h) [Ca]1[Zn]2[Ca][Zn@@]34[Zn]562([Zn@@]1([Ca]3)[Ca]4)[Ca][Zn]6[Ca]5", + "composition": "Ca2Zn4", + "cif_symmetrized": "data_CaZn2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.59\n_cell_length_b 7.38\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CaZn2\n_chemical_formula_sum 'Ca4 Zn8'\n_cell_volume 257.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.25 0.45 1.0\n Zn Zn1 8 0.0 0.06 0.84 1.0\n", + "cif_p1": "data_CaZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 5.77\n_cell_length_c 5.77\n_cell_angle_alpha 79.6\n_cell_angle_beta 66.56\n_cell_angle_gamma 66.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn2\n_chemical_formula_sum 'Ca2 Zn4'\n_cell_volume 128.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.55 0.7 0.2 1.0\n Ca Ca1 1 0.45 0.3 0.8 1.0\n Zn Zn2 1 0.16 0.27 0.4 1.0\n Zn Zn3 1 0.84 0.73 0.6 1.0\n Zn Zn4 1 0.16 0.9 0.77 1.0\n Zn Zn5 1 0.84 0.1 0.23 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nZn 2 3.1 1 57\nZn 1 3.1 2 57 3 180\nZn 4 2.6 2 62 1 74\nZn 3 2.6 1 62 2 -74", + "mbid": "mb-log-kvrh-00665", + "atom_sequences": "Ca Ca Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ca Ca Zn Zn Zn Zn 4.59 5.77 5.77 79 66 66", + "crystal_text_llm": "4.6 5.8 5.8\n79 66 66\nCa\n0.55 0.70 0.20\nCa\n0.45 0.30 0.80\nZn\n0.16 0.27 0.40\nZn\n0.84 0.73 0.60\nZn\n0.16 0.90 0.77\nZn\n0.84 0.10 0.23", + "slices": "Ca Ca Zn Zn Zn Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 o + - 0 5 o o o 0 5 - + o 0 5 o + o 0 4 o o - 0 4 o o o 0 4 + o - 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 4 o - o 1 4 + - o 1 4 o o o 1 5 - o + 1 5 o o o 1 5 o o + 1 3 - o o 1 3 o - o 1 3 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 3 - o o 3 4 o o o 3 4 + o o 3 5 o + o 4 5 - + + " + }, + { + "local_env": "I4_1/a\nI (2a) [O]I.[O].[O].[O]\nK (2b) [O][K].[O].[O].[O].[O].[O].[O].[O]\nO (8f) [O]I", + "composition": "I2K2O8", + "cif_symmetrized": "data_KIO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 12.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural KIO4\n_chemical_formula_sum 'K4 I4 O16'\n_cell_volume 442.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.5 1.0\n I I1 4 0.0 0.0 0.0 1.0\n O O2 16 0.13 0.28 0.33 1.0\n", + "cif_p1": "data_KIO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 7.67\n_cell_angle_alpha 112.44\n_cell_angle_beta 112.45\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIO4\n_chemical_formula_sum 'K2 I2 O8'\n_cell_volume 221.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K8 1 0.63 0.88 0.25 1.0\n K K9 1 0.37 0.12 0.75 1.0\n I I10 1 0.87 0.62 0.75 1.0\n I I11 1 0.13 0.38 0.25 1.0\n O O0 1 0.93 0.77 0.59 1.0\n O O1 1 0.83 0.43 0.09 1.0\n O O2 1 0.27 0.17 0.09 1.0\n O O3 1 0.67 0.33 0.59 1.0\n O O4 1 0.33 0.67 0.41 1.0\n O O5 1 0.73 0.83 0.91 1.0\n O O6 1 0.17 0.57 0.91 1.0\n O O7 1 0.07 0.23 0.41 1.0\n", + "zmatrix": "K\nK 1 7.3\nI 2 4.1 1 32\nI 1 4.1 2 32 3 -180\nO 3 1.8 1 27 4 164\nO 1 2.9 5 72 3 -101\nO 4 1.8 6 42 1 159\nO 3 1.8 2 37 5 -41\nO 4 1.8 1 37 7 145\nO 3 1.8 5 108 8 -119\nO 2 2.9 10 58 8 -146\nO 4 1.8 2 27 7 116", + "mbid": "mb-log-kvrh-00667", + "atom_sequences": "K K I I O O O O O O O O", + "atom_sequences_plusplus": "K K I I O O O O O O O O 5.86 5.86 7.67 112 112 90", + "crystal_text_llm": "5.9 5.9 7.7\n112 112 90\nK\n0.63 0.88 0.25\nK\n0.37 0.12 0.75\nI\n0.87 0.62 0.75\nI\n0.13 0.38 0.25\nO\n0.93 0.77 0.59\nO\n0.83 0.43 0.09\nO\n0.27 0.17 0.09\nO\n0.67 0.33 0.59\nO\n0.33 0.67 0.41\nO\n0.73 0.83 0.91\nO\n0.17 0.57 0.91\nO\n0.07 0.23 0.41", + "slices": "K K I I O O O O O O O O 0 10 o o - 0 8 o o o 0 6 o + o 0 7 o + o 0 5 o o o 0 9 o o - 0 4 o o o 0 11 + + o 1 4 - - o 1 11 o o o 1 6 o o + 1 10 o o o 1 8 o - o 1 9 o - o 1 7 o o o 1 5 o o + 2 7 o o o 2 9 o o o 2 10 + o o 2 4 o o o 3 11 o o o 3 5 - o o 3 6 o o o 3 8 o o o " + }, + { + "local_env": "P-1\nC (1d) [N]C#N\nN (2i) [C]#N\nN (2i) [C]#N\nN (2i) [C]#N\nC (2i) [N]C#N\nCs (2i) [N]C#N.[C]#N.[N][Cs].[N]\nCs (2i) [N]C#N.[N]C#N.[N][Cs].[N]\nCs (2i) [N]C#N.[N]C#N.[N][Cs].[N]", + "composition": "C3Cs6N6", + "cif_symmetrized": "data_Cs2CN2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.87\n_cell_length_b 6.08\n_cell_length_c 12.99\n_cell_angle_alpha 82.95\n_cell_angle_beta 84.62\n_cell_angle_gamma 73.02\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Cs2CN2\n_chemical_formula_sum 'Cs6 C3 N6'\n_cell_volume 439.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.15 0.67 0.58 1.0\n Cs Cs1 2 0.17 0.66 0.08 1.0\n Cs Cs2 2 0.5 0.0 0.75 1.0\n C C3 2 0.18 0.66 0.33 1.0\n C C4 1 0.5 0.0 0.0 1.0\n N N5 2 0.01 0.84 0.34 1.0\n N N6 2 0.33 0.18 0.0 1.0\n N N7 2 0.34 0.48 0.33 1.0\n", + "cif_p1": "data_Cs2CN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 6.08\n_cell_length_c 12.99\n_cell_angle_alpha 82.95\n_cell_angle_beta 91.58\n_cell_angle_gamma 127.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CN2\n_chemical_formula_sum 'Cs6 C3 N6'\n_cell_volume 439.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.85 0.17 0.42 1.0\n Cs Cs1 1 0.15 0.83 0.58 1.0\n Cs Cs2 1 0.5 0.5 0.25 1.0\n Cs Cs3 1 0.5 0.5 0.75 1.0\n Cs Cs4 1 0.83 0.16 0.92 1.0\n Cs Cs5 1 0.17 0.84 0.08 1.0\n C C6 1 0.5 0.5 0.0 1.0\n C C7 1 0.82 0.16 0.67 1.0\n C C8 1 0.18 0.84 0.33 1.0\n N N9 1 0.67 0.49 1.0 1.0\n N N10 1 0.33 0.51 0.0 1.0\n N N11 1 0.99 0.15 0.66 1.0\n N N12 1 0.01 0.85 0.34 1.0\n N N13 1 0.34 0.82 0.33 1.0\n N N14 1 0.66 0.18 0.67 1.0\n", + "zmatrix": "Cs\nCs 1 8.5\nCs 1 4.4 2 45\nCs 2 4.4 1 45 3 180\nCs 4 4.3 1 74 2 179\nCs 3 4.3 2 74 1 -179\nC 3 3.2 6 65 1 -128\nC 5 3.2 1 1 4 41\nC 6 3.2 2 1 3 -41\nN 5 3.1 4 51 8 169\nN 7 1.2 6 27 3 127\nN 8 1.2 1 83 5 -20\nN 9 1.2 2 83 6 20\nN 9 1.2 13 180 3 31\nN 8 1.2 12 180 4 -31", + "mbid": "mb-log-kvrh-00672", + "atom_sequences": "Cs Cs Cs Cs Cs Cs C C C N N N N N N", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs C C C N N N N N N 7.11 6.08 12.99 82 91 127", + "crystal_text_llm": "7.1 6.1 13.0\n82 91 127\nCs\n0.85 0.17 0.42\nCs\n0.15 0.83 0.58\nCs\n0.50 0.50 0.25\nCs\n0.50 0.50 0.75\nCs\n0.83 0.16 0.92\nCs\n0.17 0.84 0.08\nC\n0.50 0.50 0.00\nC\n0.82 0.16 0.67\nC\n0.18 0.84 0.33\nN\n0.67 0.49 1.00\nN\n0.33 0.51 0.00\nN\n0.99 0.15 0.66\nN\n0.01 0.85 0.34\nN\n0.34 0.82 0.33\nN\n0.66 0.18 0.67", + "slices": "Cs Cs Cs Cs Cs Cs C C C N N N N N N 0 13 o - o 0 13 + o o 0 7 o o o 0 12 + o o 0 12 + - o 0 8 + o o 0 14 o o o 0 11 o o o 1 14 - o o 1 14 o + o 1 12 o o o 1 11 - + o 1 11 - o o 1 13 o o o 1 7 - o o 1 8 o o o 2 12 o - o 2 12 + o o 2 10 o o o 2 6 o o o 2 13 o o o 2 13 o - o 2 9 o o - 2 8 o - o 3 11 - o o 3 11 o + o 3 14 o + o 3 14 o o o 3 7 o + o 3 10 o o + 3 6 o o + 3 9 o o o 4 10 o - + 4 10 + o + 4 14 o o o 4 7 o o o 4 9 o o o 4 9 o - o 4 11 o o o 4 6 o - + 5 9 - o - 5 9 o + - 5 10 o + o 5 10 o o o 5 6 o + o 5 12 o o o 5 13 o o o 5 8 o o o 6 10 o o o 6 9 o o - 7 14 o o o 7 11 o o o 8 12 o o o 8 13 o o o " + }, + { + "local_env": "Pm-3m\nNp (1a) [Rh@]123[Rh@]45[Rh@@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Np]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Np]1234[Np]567[Rh@]81[Rh@@]14[Np]49%10%11[Rh]%12%133[Rh@]25[Rh]236[Rh]564%12[Rh]9%132[Np]2%1136[Rh@]78[Rh]1%1052", + "composition": "NpRh3", + "cif_symmetrized": "data_NpRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NpRh3\n_chemical_formula_sum 'Np1 Rh3'\n_cell_volume 64.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NpRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpRh3\n_chemical_formula_sum 'Np1 Rh3'\n_cell_volume 64.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np3 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.0 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Np\nRh 1 2.8\nRh 1 2.8 2 60\nRh 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-00678", + "atom_sequences": "Np Rh Rh Rh", + "atom_sequences_plusplus": "Np Rh Rh Rh 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nNp\n0.00 0.00 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00", + "slices": "Np Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P-3m1\nPd (1a) F[Pd](F)(F)(F)(F)F\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Pd](F)F", + "composition": "F6K2Pd", + "cif_symmetrized": "data_K2PdF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural K2PdF6\n_chemical_formula_sum 'K2 Pd1 F6'\n_cell_volume 147.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 0.72 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n F F2 6 0.16 0.32 0.22 1.0\n", + "cif_p1": "data_K2PdF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PdF6\n_chemical_formula_sum 'K2 Pd1 F6'\n_cell_volume 147.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33 0.67 0.72 1.0\n K K1 1 0.67 0.33 0.28 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n F F3 1 0.84 0.16 0.78 1.0\n F F4 1 0.84 0.68 0.78 1.0\n F F5 1 0.32 0.16 0.78 1.0\n F F6 1 0.16 0.84 0.22 1.0\n F F7 1 0.16 0.32 0.22 1.0\n F F8 1 0.68 0.84 0.22 1.0\n", + "zmatrix": "K\nK 1 4.0\nPd 2 3.7 1 79\nF 2 3.0 1 94 3 -125\nF 1 3.0 2 48 4 44\nF 1 3.0 2 48 4 -44\nF 1 3.0 3 68 2 118\nF 3 2.0 2 54 1 16\nF 2 3.0 1 48 7 44", + "mbid": "mb-log-kvrh-00687", + "atom_sequences": "K K Pd F F F F F F", + "atom_sequences_plusplus": "K K Pd F F F F F F 5.91 5.91 4.86 90 90 120", + "crystal_text_llm": "5.9 5.9 4.9\n90 90 119\nK\n0.33 0.67 0.72\nK\n0.67 0.33 0.28\nPd\n0.00 0.00 0.00\nF\n0.84 0.16 0.78\nF\n0.84 0.68 0.78\nF\n0.32 0.16 0.78\nF\n0.16 0.84 0.22\nF\n0.16 0.32 0.22\nF\n0.68 0.84 0.22", + "slices": "K K Pd F F F F F F 0 3 - o o 0 3 o + o 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o o + 0 8 o o o 0 8 o o + 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 6 o - o 1 6 + o o 1 8 o o o 1 8 o - o 1 4 o o - 1 4 o o o 1 3 o o - 1 3 o o o 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "P6/mmm\nYb (1a) [Yb@@]123[Cu]4567[Cu@]89[Cu]%10%11%121[Cu@]14[Cu@]45[Cu]5%13%147[Cu]7%15%163[Cu@@]3([Cu]%17%18%192[Cu]2%20%12([Cu@@]%101[Cu@]3%19%20)[Cu@]9%11[Cu@@]%182[Cu@]7%17[Cu@]%13%15[Cu@@]685)[Cu@@]4%14%16\nCu (2c) [Cu]123[Cu]4567[Yb]89%102[Cu]2%11%121[Yb]1%1334[Cu]34%145[Cu]5%1568[Cu]6723[Cu]23%111[Cu]19%126[Cu]%105[Yb]%14%1531[Cu]%1342\nCu (3g) [Cu]1234[Yb]567[Cu]89%102[Yb]2%111[Cu]1%12%133[Cu]3%1445[Yb]456[Cu]6%1578[Cu]789%11[Yb]921[Cu]%13%144([Cu]%10%12367)[Cu]5%1589", + "composition": "Cu5Yb", + "cif_symmetrized": "data_YbCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YbCu5\n_chemical_formula_sum 'Yb1 Cu5'\n_cell_volume 87.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YbCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCu5\n_chemical_formula_sum 'Yb1 Cu5'\n_cell_volume 87.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.33 0.67 0.0 1.0\n Cu Cu1 1 0.67 0.33 0.0 1.0\n Cu Cu2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.5 0.5 0.5 1.0\n Cu Cu4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Yb\nCu 1 2.9\nCu 1 2.9 2 60\nCu 3 2.5 1 73 2 121\nCu 4 2.5 2 30 3 122\nCu 5 2.5 2 60 1 -80", + "mbid": "mb-log-kvrh-00698", + "atom_sequences": "Yb Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Yb Cu Cu Cu Cu Cu 4.97 4.97 4.08 90 90 120", + "crystal_text_llm": "5.0 5.0 4.1\n90 90 120\nYb\n0.00 0.00 0.00\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50", + "slices": "Yb Cu Cu Cu Cu Cu 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P-3m1\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "CaH2O2", + "cif_symmetrized": "data_Ca(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(HO)2\n_chemical_formula_sum 'Ca1 H2 O2'\n_cell_volume 55.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.43 1.0\n O O2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Ca(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(HO)2\n_chemical_formula_sum 'Ca1 H2 O2'\n_cell_volume 55.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.57 1.0\n H H1 1 0.33 0.67 0.43 1.0\n O O2 1 0.67 0.33 0.77 1.0\n O O3 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Ca\nH 1 3.5\nH 2 2.2 1 58\nO 2 1.0 3 108 1 -142\nO 3 1.0 1 45 2 124", + "mbid": "mb-log-kvrh-00709", + "atom_sequences": "Ca H H O O", + "atom_sequences_plusplus": "Ca H H O O 3.62 3.62 4.93 90 90 120", + "crystal_text_llm": "3.6 3.6 4.9\n90 90 120\nCa\n0.00 0.00 0.00\nH\n0.67 0.33 0.57\nH\n0.33 0.67 0.43\nO\n0.67 0.33 0.77\nO\n0.33 0.67 0.23", + "slices": "Ca H H O O 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 2 4 o o o " + }, + { + "local_env": "P-3m1\nRe (1a) F[Re](F)(F)(F)(F)F\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Re](F)F", + "composition": "F6K2Re", + "cif_symmetrized": "data_K2ReF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural K2ReF6\n_chemical_formula_sum 'K2 Re1 F6'\n_cell_volume 145.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 0.3 1.0\n Re Re1 1 0.0 0.0 0.0 1.0\n F F2 6 0.16 0.84 0.77 1.0\n", + "cif_p1": "data_K2ReF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ReF6\n_chemical_formula_sum 'K2 Re1 F6'\n_cell_volume 145.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.67 0.33 0.7 1.0\n K K7 1 0.33 0.67 0.3 1.0\n Re Re8 1 0.0 0.0 0.0 1.0\n F F0 1 0.84 0.16 0.23 1.0\n F F1 1 0.84 0.68 0.23 1.0\n F F2 1 0.32 0.16 0.23 1.0\n F F3 1 0.16 0.84 0.77 1.0\n F F4 1 0.16 0.32 0.77 1.0\n F F5 1 0.68 0.84 0.77 1.0\n", + "zmatrix": "K\nK 1 3.9\nRe 2 3.7 1 77\nF 1 2.9 3 71 2 -121\nF 1 2.9 2 49 4 45\nF 3 2.0 1 11 2 86\nF 2 2.9 1 99 5 -135\nF 2 2.9 1 49 7 -45\nF 2 2.9 1 49 8 90", + "mbid": "mb-log-kvrh-00719", + "atom_sequences": "K K Re F F F F F F", + "atom_sequences_plusplus": "K K Re F F F F F F 5.98 5.98 4.7 90 90 120", + "crystal_text_llm": "6.0 6.0 4.7\n90 90 120\nK\n0.67 0.33 0.70\nK\n0.33 0.67 0.30\nRe\n0.00 0.00 0.00\nF\n0.84 0.16 0.23\nF\n0.84 0.68 0.23\nF\n0.32 0.16 0.23\nF\n0.16 0.84 0.77\nF\n0.16 0.32 0.77\nF\n0.68 0.84 0.77", + "slices": "K K Re F F F F F F 0 5 o o o 0 5 o o + 0 7 o o o 0 7 + o o 0 6 o - o 0 6 + o o 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o - o 0 3 o o o 0 3 o o + 1 3 - o o 1 3 o + o 1 5 o + o 1 5 o o o 1 6 o o - 1 6 o o o 1 4 - o o 1 4 o o o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 2 8 - - - 2 4 - - o 2 3 - o o 2 6 o - - 2 7 o o - 2 5 o o o " + }, + { + "local_env": "P-3m1\nS (1a) O1[Pr]2O[Pr]3S452([Pr]1O3)[Pr]1O[Pr]5O[Pr]4O1\nPr (2d) [O][Pr]([S])([S])([O])([O])[O].[S]\nO (2d) [Pr]O[Pr]1O[Pr]O[Pr]O1", + "composition": "O2Pr2S", + "cif_symmetrized": "data_Pr2SO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Pr2SO2\n_chemical_formula_sum 'Pr2 S1 O2'\n_cell_volume 96.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Pr2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2SO2\n_chemical_formula_sum 'Pr2 S1 O2'\n_cell_volume 96.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr3 1 0.67 0.33 0.72 1.0\n Pr Pr4 1 0.33 0.67 0.28 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.63 1.0\n O O1 1 0.67 0.33 0.37 1.0\n", + "zmatrix": "Pr\nPr 1 3.8\nS 2 3.0 1 106\nO 1 2.4 2 38 3 -136\nO 2 2.4 1 38 4 -180", + "mbid": "mb-log-kvrh-00721", + "atom_sequences": "Pr Pr S O O", + "atom_sequences_plusplus": "Pr Pr S O O 4.02 4.02 6.9 90 90 120", + "crystal_text_llm": "4.0 4.0 6.9\n90 90 119\nPr\n0.67 0.33 0.72\nPr\n0.33 0.67 0.28\nS\n0.00 0.00 0.00\nO\n0.33 0.67 0.63\nO\n0.67 0.33 0.37", + "slices": "Pr Pr S O O 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nEr (1a) [Si]12[Pd@]34[Pd@]52[Si@]26[Er@]78[Si@@]91[Pd@@]1%10[Pd@@]%119[Si@@]97[Si]3[Pd@@]34[Pd@]52[Si@]83[Si]2[Pd@@]%10([Si]61)[Pd@]%1192\nPd (2d) [Er]1234[Er]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Er]35%10[Pd]681[Si]1%125[Pd@@]79[Er]4231\nSi (2e) [Er][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Er@]46[Si@]52[Er@]71[Er]8345", + "composition": "ErPd2Si2", + "cif_symmetrized": "data_Er(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(SiPd)2\n_chemical_formula_sum 'Er2 Si4 Pd4'\n_cell_volume 170.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Er(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.78\n_cell_angle_alpha 111.01\n_cell_angle_beta 111.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(SiPd)2\n_chemical_formula_sum 'Er1 Si2 Pd2'\n_cell_volume 85.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Er\nSi 1 3.1\nSi 1 3.8 2 68\nPd 2 2.5 3 36 1 -90\nPd 3 2.5 2 36 4 180", + "mbid": "mb-log-kvrh-00732", + "atom_sequences": "Er Si Si Pd Pd", + "atom_sequences_plusplus": "Er Si Si Pd Pd 4.14 4.14 5.78 111 111 90", + "crystal_text_llm": "4.1 4.1 5.8\n111 111 90\nEr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Er Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Ni]345[Ni]671[Ni@]15[Ni@]58[Ni@@]94[Ni]423[Ni@@]26[Ni@]37[Ni@]18[Ni@]13[Ni@]42[Ni@]591\nNi (3c) [Ni]1[Ni@@]23[Ga]4[Ni]5[Ni@@]64[Ga]4[Ni@@]71[Ni]183[Ga]2[Ni]235[Ni@]71[Ni]643[Ga]82", + "composition": "GaNi3", + "cif_symmetrized": "data_GaNi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GaNi3\n_chemical_formula_sum 'Ga1 Ni3'\n_cell_volume 45.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_GaNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNi3\n_chemical_formula_sum 'Ga1 Ni3'\n_cell_volume 45.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga3 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ga\nNi 1 2.5\nNi 1 2.5 2 60\nNi 1 2.5 2 60 3 71", + "mbid": "mb-log-kvrh-00742", + "atom_sequences": "Ga Ni Ni Ni", + "atom_sequences_plusplus": "Ga Ni Ni Ni 3.57 3.57 3.57 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nGa\n0.00 0.00 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00", + "slices": "Ga Ni Ni Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mmm\nPr (1a) [Si]1[Co@]23[Co@@]41[Si]1[Co@]54[Co@@]43[Si]2[Pr]231([Si]54)[Si]1[Co@]45[Co@]61[Si]3[Co@]16[Si]2[Co@]41[Si]5\nCo (2d) [Co]1[Si]234[Co][Si]567[Co]89%104[Si]1([Pr]5)([Pr]6)[Co]8[Si]9([Pr]2)([Pr]3)[Co]7%10\nSi (2e) [Pr]1[Si@]23[Pr][Si]4561[Co]1[Co@]74[Pr@@]43[Pr@@]32[Co@]51[Co]6743", + "composition": "Co2PrSi2", + "cif_symmetrized": "data_Pr(CoSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr(CoSi)2\n_chemical_formula_sum 'Pr2 Co4 Si4'\n_cell_volume 157.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Pr(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 5.76\n_cell_angle_alpha 110.07\n_cell_angle_beta 110.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(CoSi)2\n_chemical_formula_sum 'Pr1 Co2 Si2'\n_cell_volume 78.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.63 0.63 0.27 1.0\n Si Si1 1 0.37 0.37 0.73 1.0\n", + "zmatrix": "Pr\nCo 1 3.2\nCo 2 2.8 1 64\nSi 2 2.3 3 52 1 -79\nSi 3 2.3 2 52 4 -180", + "mbid": "mb-log-kvrh-00752", + "atom_sequences": "Pr Co Co Si Si", + "atom_sequences_plusplus": "Pr Co Co Si Si 3.95 3.95 5.76 110 110 90", + "crystal_text_llm": "4.0 4.0 5.8\n110 110 90\nPr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSi\n0.63 0.63 0.27\nSi\n0.37 0.37 0.73", + "slices": "Pr Co Co Si Si 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P-6m2\nTh (1a) [Au]1=[Si][Au]2[Th]345([Si]1[Au][Si]23)[Au]1[Si]=[Au][Si]5[Au]4[Si]1\nSi (1d) [Th]1234[Th]567[Au]891[Th]1%104[Th]4%11%123[Au]325[Th]2574[Th]4681[Si]9%1132[Au]%10%1254\nAu (1f) [Th]1234[Th]567[Si]891[Th]1%104[Th]4%11%123[Si]325[Th]2574[Th]4681[Au]9%1132[Si]%10%1254", + "composition": "AuSiTh", + "cif_symmetrized": "data_ThSiAu\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural ThSiAu\n_chemical_formula_sum 'Th1 Si1 Au1'\n_cell_volume 67.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n Au Au2 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_ThSiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSiAu\n_chemical_formula_sum 'Th1 Si1 Au1'\n_cell_volume 67.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.33 0.67 0.5 1.0\n Au Au1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.2\nAu 2 2.5 1 67", + "mbid": "mb-log-kvrh-00758", + "atom_sequences": "Th Si Au", + "atom_sequences_plusplus": "Th Si Au 4.32 4.32 4.16 90 90 120", + "crystal_text_llm": "4.3 4.3 4.2\n90 90 119\nTh\n0.00 0.00 0.00\nSi\n0.33 0.67 0.50\nAu\n0.67 0.33 0.50", + "slices": "Th Si Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "I4/mmm\nU (1a) [Si]12[Rh@]34[Rh@@]52[Si@]26[U@]78[Si@@]91[Rh@]1%10[Rh@]%119[Si@@]97[Si]3[Rh@@]34[Rh@@]52[Si@]83[Si]2[Rh@]%10([Si]61)[Rh@]%1192\nRh (2d) [Rh]123[U]456[Si]783[U]394[Si]4%106[Rh]6%115[Si]5%122[U]2%131[U]165[Si]5%13([Rh]732[Rh]84%11%125)[Rh]9%101\nSi (2e) [U][Si]1234[Rh@]56[Rh@]71[Rh]183[Rh]345[U@]46[Si@]52[U@]71[U]8345", + "composition": "Rh2Si2U", + "cif_symmetrized": "data_U(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural U(SiRh)2\n_chemical_formula_sum 'U2 Si4 Rh4'\n_cell_volume 161.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.39 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_U(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.77\n_cell_angle_alpha 110.33\n_cell_angle_beta 110.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(SiRh)2\n_chemical_formula_sum 'U1 Si2 Rh2'\n_cell_volume 80.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.61 0.61 0.23 1.0\n Si Si1 1 0.39 0.39 0.77 1.0\n Rh Rh2 1 0.75 0.25 0.5 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "U\nSi 1 3.1\nSi 1 3.9 2 68\nRh 2 2.4 3 36 1 -90\nRh 3 2.4 2 36 4 180", + "mbid": "mb-log-kvrh-00759", + "atom_sequences": "U Si Si Rh Rh", + "atom_sequences_plusplus": "U Si Si Rh Rh 4.01 4.01 5.77 110 110 90", + "crystal_text_llm": "4.0 4.0 5.8\n110 110 89\nU\n0.00 0.00 0.00\nSi\n0.61 0.61 0.23\nSi\n0.39 0.39 0.77\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "U Si Si Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nYb (1a) [Si]12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[Si@]34[Yb]489%10[Si@]%112[Ni@@]2%12[Ni@]%13%11[Si@@]39[Ni@@]3%13[Ni@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Yb][Si]56([Yb]2)[Ni]2784[Si]41([Yb][Si]8([Ni]32)([Yb]4)[Ni]6)[Ni]57\nSi (2e) [Yb]1[Si]234[Si]5671[Ni@]18[Yb@@]93[Yb]3%104[Yb@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "Ni2Si2Yb", + "cif_symmetrized": "data_Yb(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 9.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Yb(SiNi)2\n_chemical_formula_sum 'Yb2 Si4 Ni4'\n_cell_volume 150.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Yb(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.51\n_cell_angle_alpha 111.19\n_cell_angle_beta 111.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(SiNi)2\n_chemical_formula_sum 'Yb1 Si2 Ni2'\n_cell_volume 75.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Yb\nSi 1 3.1\nSi 1 3.5 2 67\nNi 3 2.3 2 38 1 90\nNi 2 2.3 3 38 4 -180", + "mbid": "mb-log-kvrh-00760", + "atom_sequences": "Yb Si Si Ni Ni", + "atom_sequences_plusplus": "Yb Si Si Ni Ni 3.99 3.99 5.51 111 111 90", + "crystal_text_llm": "4.0 4.0 5.5\n111 111 89\nYb\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50", + "slices": "Yb Si Si Ni Ni 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "I4/mcm\nTi (2a) [Sb][Ti]12([Sb])[Sb][Ti]342([Sb]1)[Sb][Ti]4([Sb]3)([Sb])[Sb]\nSb (4h) [Sb][Sb]1[Ti@@]23[Ti@@]41[Sb][Sb][Ti]([Sb]4)[Ti]([Sb]3)[Sb][Sb]2", + "composition": "Sb4Ti2", + "cif_symmetrized": "data_TiSb2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.73\n_cell_length_b 6.73\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural TiSb2\n_chemical_formula_sum 'Ti4 Sb8'\n_cell_volume 262.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.25 1.0\n Sb Sb1 8 0.15 0.35 0.0 1.0\n", + "cif_p1": "data_TiSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 105.67\n_cell_angle_beta 105.67\n_cell_angle_gamma 117.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSb2\n_chemical_formula_sum 'Ti2 Sb4'\n_cell_volume 131.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.75 0.0 1.0\n Ti Ti1 1 0.25 0.25 0.0 1.0\n Sb Sb2 1 0.85 0.65 0.5 1.0\n Sb Sb3 1 0.35 0.85 0.19 1.0\n Sb Sb4 1 0.15 0.35 0.5 1.0\n Sb Sb5 1 0.65 0.15 0.81 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nSb 2 2.9 1 60\nSb 1 2.9 2 60 3 -90\nSb 2 2.9 3 72 4 -78\nSb 3 3.6 5 62 2 -118", + "mbid": "mb-log-kvrh-00766", + "atom_sequences": "Ti Ti Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ti Ti Sb Sb Sb Sb 5.57 5.57 5.57 105 105 117", + "crystal_text_llm": "5.6 5.6 5.6\n105 105 117\nTi\n0.75 0.75 0.00\nTi\n0.25 0.25 0.00\nSb\n0.85 0.65 0.50\nSb\n0.35 0.85 0.19\nSb\n0.15 0.35 0.50\nSb\n0.65 0.15 0.81", + "slices": "Ti Ti Sb Sb Sb Sb 0 4 o o - 0 4 + + o 0 1 o o o 0 1 + + o 0 5 o + - 0 5 o o - 0 3 o o o 0 3 + o o 0 2 o o - 0 2 o o o 1 5 - o - 1 5 o o - 1 2 - - - 1 2 o o o 1 4 o o - 1 4 o o o 1 3 o o o 1 3 o - o 2 4 o o o 2 4 + + o 2 4 + o o 2 3 o - o 2 3 o o o 2 3 + o o 2 3 + o + 2 5 o + o 2 5 o o - 2 5 o o o 2 5 + + o 3 5 - o - 3 5 o + - 3 5 o + o 3 4 o + o 3 4 o o - 3 4 o o o 3 4 + + o 4 5 - o - 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1P2[Co@]34[Co@@]52[P@]26[Co@]75[Co@]4([P@@]43[Sr][P@]3([Co@@]58P1[Co@@]15[P@@]([Co@@]51[Co@@]38[P]5)([Sr]2)[Sr]6)[Sr]4)[P]7\nCo (2d) [Co]1P2[Co]3[Co]4562P1[Co]4P6[Co]P35\nP (2e) [Co]12[Co]3[P]42[Co]1[Co]34", + "composition": "Co2P2Sr", + "cif_symmetrized": "data_Sr(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(CoP)2\n_chemical_formula_sum 'Sr2 Co4 P4'\n_cell_volume 166.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Sr(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 6.39\n_cell_angle_alpha 107.24\n_cell_angle_beta 107.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CoP)2\n_chemical_formula_sum 'Sr1 Co2 P2'\n_cell_volume 83.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n P P0 1 0.65 0.65 0.3 1.0\n P P1 1 0.35 0.35 0.7 1.0\n", + "zmatrix": "Sr\nCo 1 3.5\nCo 2 2.7 1 67\nP 3 2.2 2 53 1 74\nP 2 2.2 3 53 4 180", + "mbid": "mb-log-kvrh-00769", + "atom_sequences": "Sr Co Co P P", + "atom_sequences_plusplus": "Sr Co Co P P 3.79 3.79 6.39 107 107 90", + "crystal_text_llm": "3.8 3.8 6.4\n107 107 90\nSr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nP\n0.65 0.65 0.30\nP\n0.35 0.35 0.70", + "slices": "Sr Co Co P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P2_1/c\nBi (4e) Br[Bi](Br)Br.[Br].[Br].[Br]\nBr (4e) Br[Bi].Br[Bi]\nBr (4e) Br[Bi]Br.Br[Bi]\nBr (4e) Br[Bi]Br.Br[Bi]Br", + "composition": "Bi4Br12", + "cif_symmetrized": "data_BiBr3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.53\n_cell_length_b 12.73\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural BiBr3\n_chemical_formula_sum 'Bi4 Br12'\n_cell_volume 674.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.01 0.67 0.52 1.0\n Br Br1 4 0.22 0.17 0.73 1.0\n Br Br2 4 0.24 0.01 0.21 1.0\n Br Br3 4 0.25 0.68 0.28 1.0\n", + "cif_p1": "data_BiBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.42\n_cell_length_b 12.73\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBr3\n_chemical_formula_sum 'Bi4 Br12'\n_cell_volume 674.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.48 0.33 0.99 1.0\n Bi Bi1 1 0.02 0.83 0.01 1.0\n Bi Bi2 1 0.98 0.17 0.99 1.0\n Bi Bi3 1 0.52 0.67 0.01 1.0\n Br Br4 1 0.22 0.18 0.75 1.0\n Br Br5 1 0.29 0.51 0.76 1.0\n Br Br6 1 0.23 0.33 0.22 1.0\n Br Br7 1 0.27 0.83 0.78 1.0\n Br Br8 1 0.21 0.01 0.24 1.0\n Br Br9 1 0.72 0.32 0.75 1.0\n Br Br10 1 0.28 0.68 0.25 1.0\n Br Br11 1 0.79 0.99 0.76 1.0\n Br Br12 1 0.73 0.17 0.22 1.0\n Br Br13 1 0.77 0.67 0.78 1.0\n Br Br14 1 0.71 0.49 0.24 1.0\n Br Br15 1 0.78 0.82 0.25 1.0\n", + "zmatrix": "Bi\nBi 1 9.5\nBi 1 4.3 2 115\nBi 2 4.3 1 65 3 0\nBr 1 2.9 3 95 4 89\nBr 1 2.9 5 91 3 131\nBr 5 4.4 6 65 4 -14\nBr 6 4.1 2 54 1 135\nBr 7 4.1 5 63 1 141\nBr 3 2.9 1 43 6 -13\nBr 2 2.9 4 43 8 -29\nBr 8 4.4 11 84 4 9\nBr 7 4.2 9 64 10 59\nBr 12 4.1 6 29 8 173\nBr 4 2.9 11 89 13 -23\nBr 4 2.9 11 89 15 -91", + "mbid": "mb-log-kvrh-00772", + "atom_sequences": "Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br 7.42 12.73 7.53 90 108 90", + "crystal_text_llm": "7.4 12.7 7.5\n90 108 90\nBi\n0.48 0.33 0.99\nBi\n0.02 0.83 0.01\nBi\n0.98 0.17 0.99\nBi\n0.52 0.67 0.01\nBr\n0.22 0.18 0.75\nBr\n0.29 0.51 0.76\nBr\n0.23 0.33 0.22\nBr\n0.27 0.83 0.78\nBr\n0.21 0.01 0.24\nBr\n0.72 0.32 0.75\nBr\n0.28 0.68 0.25\nBr\n0.79 0.99 0.76\nBr\n0.73 0.17 0.22\nBr\n0.77 0.67 0.78\nBr\n0.71 0.49 0.24\nBr\n0.78 0.82 0.25", + "slices": "Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br 0 4 o o o 0 6 o o + 0 5 o o o 0 9 o o o 0 12 o o + 0 14 o o + 1 13 - o - 1 15 - o o 1 11 - o - 1 7 o o - 1 10 o o o 1 8 o + o 2 11 o - o 2 9 o o o 2 12 o o + 2 8 + o + 2 4 + o o 2 6 + o + 3 5 o o - 3 7 o o - 3 10 o o o 3 14 o o o 3 13 o o - 3 15 o o o " + }, + { + "local_env": "I4/mmm\nCe (1a) [Si]12[Si]3[Fe]456[Fe]783[Ce]39%104[Fe]4%111[Fe@@]12[Si]2[Fe]%1291[Fe]13%11[Si]4[Si]7[Fe@@]38[Fe]6%10([Si]52)[Si]3[Si]%121\nFe (2d) [Ce][Fe]123([Ce])[Si][Ce]4[Si]2[Ce]([Si]1)[Si]34\nSi (2e) [Ce]1[Fe]234[Fe]561[Si]172[Fe]284[Ce@@]43[Si@@]37[Ce@@]75[Fe]612[Ce]8437", + "composition": "CeFe2Si2", + "cif_symmetrized": "data_Ce(FeSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(FeSi)2\n_chemical_formula_sum 'Ce2 Fe4 Si4'\n_cell_volume 153.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ce(FeSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.54\n_cell_angle_alpha 111.22\n_cell_angle_beta 111.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(FeSi)2\n_chemical_formula_sum 'Ce1 Fe2 Si2'\n_cell_volume 76.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.64 0.64 0.27 1.0\n Si Si1 1 0.36 0.36 0.73 1.0\n", + "zmatrix": "Ce\nFe 1 3.1\nFe 2 2.8 1 63\nSi 2 2.3 3 52 1 -83\nSi 2 2.3 3 52 1 97", + "mbid": "mb-log-kvrh-00780", + "atom_sequences": "Ce Fe Fe Si Si", + "atom_sequences_plusplus": "Ce Fe Fe Si Si 4.01 4.01 5.54 111 111 90", + "crystal_text_llm": "4.0 4.0 5.5\n111 111 89\nCe\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nSi\n0.64 0.64 0.27\nSi\n0.36 0.36 0.73", + "slices": "Ce Fe Fe Si Si 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nCe (1a) [Si]12[Mn@]34[Mn@@]51[Mn@]16[Mn@]73[Si@]34[Ce]489%10[Si@]%112[Mn@@]2%12[Mn@]%13%11[Si@@]39[Mn@@]3%13[Mn@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nMn (2d) [Ce]1[Si]234[Ce][Si]561[Mn]1789%104[Mn]2[Si]29([Mn]68)[Ce][Si]%10([Mn]31)([Mn]57)[Ce]2\nSi (2e) [Ce]1[Si]234[Si]5671[Mn@]18[Ce@@]93[Ce]3%104[Ce@@]42[Mn@]51[Mn]7%104[Mn]6893", + "composition": "CeMn2Si2", + "cif_symmetrized": "data_Ce(MnSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 10.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(MnSi)2\n_chemical_formula_sum 'Ce2 Mn4 Si4'\n_cell_volume 161.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ce(MnSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 5.9\n_cell_angle_alpha 109.51\n_cell_angle_beta 109.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(MnSi)2\n_chemical_formula_sum 'Ce1 Mn2 Si2'\n_cell_volume 80.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.25 0.75 0.5 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Ce\nMn 1 3.3\nMn 2 2.8 1 65\nSi 3 2.4 2 54 1 74\nSi 2 2.4 3 54 4 -180", + "mbid": "mb-log-kvrh-00782", + "atom_sequences": "Ce Mn Mn Si Si", + "atom_sequences_plusplus": "Ce Mn Mn Si Si 3.94 3.94 5.9 109 109 90", + "crystal_text_llm": "3.9 3.9 5.9\n109 109 89\nCe\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", + "slices": "Ce Mn Mn Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [C][Ti]([C])([C])([C])([C])[C]\nSi (2b) [Si]1[Ti]234[Si][Ti]561[Si]1784[Ti]492[Ti]231[Si][Ti]57([Ti]68([Si]4)[Si]9)[Si]2\nTi (4f) [C][Ti]([Si])([Si])([Si])([C])[C]\nC (4f) [Ti]C12[Ti][Ti]3[Ti]2[Ti]3[Ti]1", + "composition": "C4Si2Ti6", + "cif_symmetrized": "data_Ti3SiC2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 17.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti3SiC2\n_chemical_formula_sum 'Ti6 Si2 C4'\n_cell_volume 145.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.63 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.0 0.25 1.0\n C C3 4 0.33 0.67 0.07 1.0\n", + "cif_p1": "data_Ti3SiC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 17.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3SiC2\n_chemical_formula_sum 'Ti6 Si2 C4'\n_cell_volume 145.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n Ti Ti2 1 0.33 0.67 0.63 1.0\n Ti Ti3 1 0.67 0.33 0.37 1.0\n Ti Ti4 1 0.67 0.33 0.13 1.0\n Ti Ti5 1 0.33 0.67 0.87 1.0\n Si Si6 1 0.0 1.0 0.75 1.0\n Si Si7 1 1.0 0.0 0.25 1.0\n C C8 1 0.33 0.67 0.07 1.0\n C C9 1 0.67 0.33 0.93 1.0\n C C10 1 0.67 0.33 0.57 1.0\n C C11 1 0.33 0.67 0.43 1.0\n", + "zmatrix": "Ti\nTi 1 8.9\nTi 1 3.0 2 143\nTi 1 3.0 3 118 2 36\nTi 2 3.0 4 21 1 -180\nTi 3 4.1 1 143 4 -144\nSi 6 2.7 3 41 1 -120\nSi 4 2.7 5 41 1 120\nC 5 2.1 2 47 8 -160\nC 6 2.1 7 163 3 0\nC 3 2.1 1 47 4 -56\nC 4 2.1 1 47 11 -92", + "mbid": "mb-log-kvrh-00783", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Si Si C C C C", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Si Si C C C C 3.08 3.08 17.74 90 90 120", + "crystal_text_llm": "3.1 3.1 17.7\n90 90 120\nTi\n0.00 0.00 0.50\nTi\n0.00 0.00 0.00\nTi\n0.33 0.67 0.63\nTi\n0.67 0.33 0.37\nTi\n0.67 0.33 0.13\nTi\n0.33 0.67 0.87\nSi\n0.00 1.00 0.75\nSi\n1.00 0.00 0.25\nC\n0.33 0.67 0.07\nC\n0.67 0.33 0.93\nC\n0.67 0.33 0.57\nC\n0.33 0.67 0.43", + "slices": "Ti Ti Ti Ti Ti Ti Si Si C C C C 0 11 - - o 0 11 o o o 0 11 o - o 0 10 - o o 0 10 - - o 0 10 o o o 1 8 - - o 1 8 o o o 1 8 o - o 1 9 - o - 1 9 - - - 1 9 o o - 2 10 - o o 2 10 o + o 2 10 o o o 2 6 + o o 2 6 o - o 2 6 o o o 3 11 o o o 3 11 o - o 3 11 + o o 3 7 o o o 3 7 o + o 3 7 - o o 4 8 o o o 4 8 o - o 4 8 + o o 4 7 o o o 4 7 o + o 4 7 - o o 5 9 - o o 5 9 o + o 5 9 o o o 5 6 + o o 5 6 o - o 5 6 o o o 6 6 + + o 6 6 o + o 6 6 + o o 7 7 + + o 7 7 o + o 7 7 + o o " + }, + { + "local_env": "I4/mmm\nPr (1a) [Si]12[Os@]34[Os@@]51[Os@]16[Os@]73[Si@]34[Pr]489%10[Si@]%112[Os@]2%12[Os@]%13%11[Si@@]39[Os@@]3%13[Os@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nOs (2d) [Pr]1[Si]2[Pr][Si]1[Os@@]12[Si]2[Pr]3[Si]1[Pr]23\nSi (2e) [Pr]1[Si]2345[Si]671[Pr]189[Os]%10%114[Os@@]3([Os@@]32[Os]51%10[Pr@]793)[Pr@]68%11", + "composition": "Os2PrSi2", + "cif_symmetrized": "data_Pr(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 9.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr(SiOs)2\n_chemical_formula_sum 'Pr2 Si4 Os4'\n_cell_volume 177.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Pr(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 5.81\n_cell_angle_alpha 111.27\n_cell_angle_beta 111.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(SiOs)2\n_chemical_formula_sum 'Pr1 Si2 Os2'\n_cell_volume 88.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.27 1.0\n Si Si1 1 0.37 0.37 0.73 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n Os Os4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Pr\nSi 1 3.3\nSi 1 3.7 2 66\nOs 3 2.4 2 38 1 -90\nOs 2 2.4 3 38 4 -180", + "mbid": "mb-log-kvrh-00790", + "atom_sequences": "Pr Si Si Os Os", + "atom_sequences_plusplus": "Pr Si Si Os Os 4.22 4.22 5.81 111 111 90", + "crystal_text_llm": "4.2 4.2 5.8\n111 111 89\nPr\n0.00 0.00 0.00\nSi\n0.63 0.63 0.27\nSi\n0.37 0.37 0.73\nOs\n0.25 0.75 0.50\nOs\n0.75 0.25 0.50", + "slices": "Pr Si Si Os Os 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "I4_1/amd\nTh (2a) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nSi (2b) [O][Si]([O])([O])[O]\nO (8h) [O][Si]", + "composition": "O8Si2Th2", + "cif_symmetrized": "data_ThSiO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 7.2\n_cell_length_b 7.2\n_cell_length_c 6.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ThSiO4\n_chemical_formula_sum 'Th4 Si4 O16'\n_cell_volume 329.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.18 0.33 1.0\n", + "cif_p1": "data_ThSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0\n_cell_length_b 6.0\n_cell_length_c 6.0\n_cell_angle_alpha 106.3\n_cell_angle_beta 106.3\n_cell_angle_gamma 116.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSiO4\n_chemical_formula_sum 'Th2 Si2 O8'\n_cell_volume 164.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th10 1 0.62 0.38 0.25 1.0\n Th Th11 1 0.38 0.62 0.75 1.0\n Si Si8 1 0.12 0.88 0.25 1.0\n Si Si9 1 0.88 0.12 0.75 1.0\n O O0 1 0.14 0.71 0.43 1.0\n O O1 1 0.71 0.78 0.57 1.0\n O O2 1 0.71 0.14 0.93 1.0\n O O3 1 0.78 0.71 0.07 1.0\n O O4 1 0.29 0.86 0.07 1.0\n O O5 1 0.22 0.29 0.93 1.0\n O O6 1 0.86 0.29 0.57 1.0\n O O7 1 0.29 0.22 0.43 1.0\n", + "zmatrix": "Th\nTh 1 3.9\nSi 2 3.9 1 81\nSi 1 3.9 2 81 3 180\nO 3 1.7 2 16 1 112\nO 1 2.4 2 37 5 78\nO 4 1.7 2 57 1 -162\nO 1 2.5 6 79 3 71\nO 3 1.7 5 114 8 8\nO 2 2.5 7 51 5 113\nO 4 1.7 1 16 7 -127\nO 2 2.4 1 37 6 -180", + "mbid": "mb-log-kvrh-00798", + "atom_sequences": "Th Th Si Si O O O O O O O O", + "atom_sequences_plusplus": "Th Th Si Si O O O O O O O O 6.0 6.0 6.0 106 106 116", + "crystal_text_llm": "6.0 6.0 6.0\n106 106 116\nTh\n0.62 0.38 0.25\nTh\n0.38 0.62 0.75\nSi\n0.12 0.88 0.25\nSi\n0.88 0.12 0.75\nO\n0.14 0.71 0.43\nO\n0.71 0.78 0.57\nO\n0.71 0.14 0.93\nO\n0.78 0.71 0.07\nO\n0.29 0.86 0.07\nO\n0.22 0.29 0.93\nO\n0.86 0.29 0.57\nO\n0.29 0.22 0.43", + "slices": "Th Th Si Si O O O O O O O O 0 9 o o - 0 11 o o o 0 8 o - o 0 7 o o o 0 5 o o o 0 6 o o - 0 10 o o o 0 4 + o o 1 10 - o o 1 4 o o o 1 8 o o + 1 11 o o o 1 9 o o o 1 6 o + o 1 5 o o o 1 7 o o + 2 7 - o o 2 11 o + o 2 8 o o o 2 4 o o o 3 10 o o o 3 6 o o o 3 5 o - o 3 9 + o o " + }, + { + "local_env": "Pm-3m\nPt (1a) [Pt@@]123[Sc]4567[Sc]89%101[Sc]1%11%122[Sc]2%1334[Pt@]36[Sc]46%14[Pt@@]58[Sc]584[Pt@@]%10%11[Sc]4%10%115[Pt]7912[Sc]36%10([Pt@]%12%134)[Pt@@]%148%11\nSc (1b) [Pt]12[Sc@]34[Pt]5[Sc@@]61[Pt@]17[Sc@@]85[Pt@]53[Sc]39%101[Pt@]14[Sc@@]42[Pt@]63[Sc@]27[Pt@]94[Sc@]51[Pt@@]8%102", + "composition": "PtSc", + "cif_symmetrized": "data_ScPt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScPt\n_chemical_formula_sum 'Sc1 Pt1'\n_cell_volume 36.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPt\n_chemical_formula_sum 'Sc1 Pt1'\n_cell_volume 36.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nPt 1 2.9", + "mbid": "mb-log-kvrh-00813", + "atom_sequences": "Sc Pt", + "atom_sequences_plusplus": "Sc Pt 3.31 3.31 3.31 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nSc\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00", + "slices": "Sc Pt 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nTb (1a) [Si]12[Ir@]34[Ir@@]51[Ir@@]16[Ir@]73[Si@]34[Tb]489%10[Si@]%112[Ir@@]2%12[Ir@]%13%11[Si@@]39[Ir@@]3%13[Ir@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nIr (2d) [Tb]1[Si]234[Tb][Si]561[Ir]1784[Ir]3[Si]38([Ir]5)[Tb][Si]7([Ir]2)([Ir]61)[Tb]3\nSi (2e) [Tb]1[Si]2345[Si]671[Tb]189[Ir]%10%114[Ir@@]3([Ir@@]32[Ir]51%10[Tb@]793)[Tb@]68%11", + "composition": "Ir2Si2Tb", + "cif_symmetrized": "data_Tb(SiIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(SiIr)2\n_chemical_formula_sum 'Tb2 Si4 Ir4'\n_cell_volume 167.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Ir Ir2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tb(SiIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.78\n_cell_angle_alpha 110.73\n_cell_angle_beta 110.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(SiIr)2\n_chemical_formula_sum 'Tb1 Si2 Ir2'\n_cell_volume 83.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Ir Ir3 1 0.75 0.25 0.5 1.0\n Ir Ir4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.1\nSi 1 3.8 2 67\nIr 2 2.4 3 37 1 -90\nIr 3 2.4 2 37 4 180", + "mbid": "mb-log-kvrh-00836", + "atom_sequences": "Tb Si Si Ir Ir", + "atom_sequences_plusplus": "Tb Si Si Ir Ir 4.09 4.09 5.78 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nTb\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50", + "slices": "Tb Si Si Ir Ir 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P-42_1m\nO (4e) [Nb]O[Nb]\nBr (4e) [O][Nb](=O)(Br)Br.[O][Nb](Br)(Br)[O]\nNb (4e) [O][Nb](Br)(Br)[O]\nBr (8f) [O][Nb](=O)Br", + "composition": "Br12Nb4O4", + "cif_symmetrized": "data_NbBr3O\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 11.93\n_cell_length_b 11.93\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural NbBr3O\n_chemical_formula_sum 'Nb4 Br12 O4'\n_cell_volume 569.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.13 0.63 0.8 1.0\n Br Br1 8 0.1 0.83 0.74 1.0\n Br Br2 4 0.1 0.4 0.74 1.0\n O O3 4 0.12 0.62 0.25 1.0\n", + "cif_p1": "data_NbBr3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 11.93\n_cell_length_c 11.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBr3O\n_chemical_formula_sum 'Nb4 Br12 O4'\n_cell_volume 569.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.2 0.13 0.63 1.0\n Nb Nb1 1 0.2 0.87 0.37 1.0\n Nb Nb2 1 0.8 0.37 0.13 1.0\n Nb Nb3 1 0.8 0.63 0.87 1.0\n Br Br4 1 0.74 0.6 0.1 1.0\n Br Br5 1 0.26 0.9 0.6 1.0\n Br Br6 1 0.74 0.4 0.9 1.0\n Br Br7 1 0.74 0.83 0.9 1.0\n Br Br8 1 0.26 0.1 0.4 1.0\n Br Br9 1 0.26 0.9 0.17 1.0\n Br Br10 1 0.74 0.17 0.1 1.0\n Br Br11 1 0.74 0.4 0.33 1.0\n Br Br12 1 0.26 0.67 0.4 1.0\n Br Br13 1 0.26 0.1 0.83 1.0\n Br Br14 1 0.26 0.33 0.6 1.0\n Br Br15 1 0.74 0.6 0.67 1.0\n O O16 1 0.75 0.88 0.38 1.0\n O O17 1 0.25 0.62 0.88 1.0\n O O18 1 0.75 0.12 0.62 1.0\n O O19 1 0.25 0.38 0.12 1.0\n", + "zmatrix": "Nb\nNb 1 9.4\nNb 1 7.1 2 48\nNb 1 7.1 2 48 3 125\nBr 3 2.7 2 35 1 -178\nBr 2 2.7 4 35 5 -171\nBr 4 2.7 1 35 6 171\nBr 4 2.5 6 53 7 -160\nBr 1 2.7 3 35 5 141\nBr 2 2.5 5 53 6 160\nBr 3 2.5 9 53 5 -160\nBr 3 2.5 5 90 11 -134\nBr 2 2.5 6 90 10 134\nBr 1 2.5 7 53 9 160\nBr 1 2.5 9 90 14 134\nBr 4 2.5 7 90 8 -134\nO 2 2.2 10 86 13 85\nO 4 2.2 8 86 16 -85\nO 1 2.2 14 86 15 85\nO 3 2.2 11 86 12 -85", + "mbid": "mb-log-kvrh-00843", + "atom_sequences": "Nb Nb Nb Nb Br Br Br Br Br Br Br Br Br Br Br Br O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb Br Br Br Br Br Br Br Br Br Br Br Br O O O O 4.0 11.93 11.93 90 90 90", + "crystal_text_llm": "4.0 11.9 11.9\n90 90 90\nNb\n0.20 0.13 0.63\nNb\n0.20 0.87 0.37\nNb\n0.80 0.37 0.13\nNb\n0.80 0.63 0.87\nBr\n0.74 0.60 0.10\nBr\n0.26 0.90 0.60\nBr\n0.74 0.40 0.90\nBr\n0.74 0.83 0.90\nBr\n0.26 0.10 0.40\nBr\n0.26 0.90 0.17\nBr\n0.74 0.17 0.10\nBr\n0.74 0.40 0.33\nBr\n0.26 0.67 0.40\nBr\n0.26 0.10 0.83\nBr\n0.26 0.33 0.60\nBr\n0.74 0.60 0.67\nO\n0.75 0.88 0.38\nO\n0.25 0.62 0.88\nO\n0.75 0.12 0.62\nO\n0.25 0.38 0.12", + "slices": "Nb Nb Nb Nb Br Br Br Br Br Br Br Br Br Br Br Br O O O O 0 18 - o o 0 5 o - o 0 8 o o o 0 13 o o o 0 14 o o o 1 16 - o o 1 5 o o o 1 8 o + o 1 9 o o o 1 12 o o o 2 19 + o o 2 4 o o o 2 6 o o - 2 10 o o o 2 11 o o o 3 17 + o o 3 4 o o + 3 6 o o o 3 7 o o o 3 15 o o o 4 19 o o o 4 19 + o o 4 17 o o - 4 17 + o - 4 6 o o - 5 16 - o o 5 16 o o o 5 18 - + o 5 18 o + o 5 8 o + o 6 19 o o + 6 19 + o + 6 17 o o o 6 17 + o o 8 16 - - o 8 16 o - o 8 18 - o o 8 18 o o o " + }, + { + "local_env": "Cmc2_1\nRb (2a) [H].[H].[O][Rb].[O].[O].[OH].[OH]\nH (2a) [OH]\nO (2a) [OH]", + "composition": "H2O2Rb2", + "cif_symmetrized": "data_RbHO\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.24\n_cell_length_b 11.54\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural RbHO\n_chemical_formula_sum 'Rb4 H4 O4'\n_cell_volume 205.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.36 0.26 1.0\n H H1 4 0.0 0.04 0.39 1.0\n O O2 4 0.0 0.11 0.24 1.0\n", + "cif_p1": "data_RbHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 4.19\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 40.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHO\n_chemical_formula_sum 'Rb2 H2 O2'\n_cell_volume 102.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.36 0.26 0.36 1.0\n Rb Rb1 1 0.64 0.76 0.64 1.0\n H H2 1 0.04 0.39 0.04 1.0\n H H3 1 0.96 0.89 0.96 1.0\n O O4 1 0.11 0.24 0.11 1.0\n O O5 1 0.89 0.74 0.89 1.0\n", + "zmatrix": "Rb\nRb 1 3.9\nH 1 3.7 2 139\nH 2 3.7 1 156 3 180\nO 3 1.0 1 29 2 -180\nO 4 1.0 2 29 1 0", + "mbid": "mb-log-kvrh-00844", + "atom_sequences": "Rb Rb H H O O", + "atom_sequences_plusplus": "Rb Rb H H O O 6.15 4.19 6.15 90 40 90", + "crystal_text_llm": "6.1 4.2 6.1\n90 40 90\nRb\n0.36 0.26 0.36\nRb\n0.64 0.76 0.64\nH\n0.04 0.39 0.04\nH\n0.96 0.89 0.96\nO\n0.11 0.24 0.11\nO\n0.89 0.74 0.89", + "slices": "Rb Rb H H O O 0 4 o o o 0 5 - - o 0 5 - o o 0 5 o - - 0 5 o o - 0 3 - - o 0 3 o - - 0 2 o o + 0 2 + o o 1 2 o o + 1 2 + o o 1 4 o o + 1 4 o + + 1 4 + o o 1 4 + + o 1 3 - o o 1 3 o o - 1 5 o o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nBe (1a) [Be]1[Co]2[Co]1[Co]1[Co]2[Co]234[Co]51([Be]2)[Be][Co]1265[Co]4([Be]3)([Be]1)([Be]2)[Be]6\nCo (1b) [Co][Be][Co]123([Be][Co])[Be][Co][Be][Co]([Be]3)[Be][Co]([Be]1)[Be]2.[Co]", + "composition": "BeCo", + "cif_symmetrized": "data_BeCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.59\n_cell_length_b 2.59\n_cell_length_c 2.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BeCo\n_chemical_formula_sum 'Be1 Co1'\n_cell_volume 17.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_BeCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.59\n_cell_length_b 2.59\n_cell_length_c 2.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCo\n_chemical_formula_sum 'Be1 Co1'\n_cell_volume 17.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Be\nCo 1 2.2", + "mbid": "mb-log-kvrh-00856", + "atom_sequences": "Be Co", + "atom_sequences_plusplus": "Be Co 2.59 2.59 2.59 90 90 90", + "crystal_text_llm": "2.6 2.6 2.6\n90 90 90\nBe\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Be Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nSc (2a) [O][Sc]([O])([O])([O])([O])[O]\nRb (2d) [Rb]O[Rb].[Rb]O[Rb].[Rb]O[Rb].[O].[O].[O].[Rb]\nO (4f) [Sc]O[Sc].[Rb][Rb].[Sc].[Rb]", + "composition": "O4Rb2Sc2", + "cif_symmetrized": "data_RbScO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbScO2\n_chemical_formula_sum 'Rb2 Sc2 O4'\n_cell_volume 120.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Sc Sc1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_RbScO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbScO2\n_chemical_formula_sum 'Rb2 Sc2 O4'\n_cell_volume 120.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb6 1 0.33 0.67 0.75 1.0\n Rb Rb7 1 0.67 0.33 0.25 1.0\n Sc Sc4 1 0.0 0.0 0.0 1.0\n Sc Sc5 1 0.0 0.0 0.5 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.33 0.67 0.08 1.0\n O O3 1 0.67 0.33 0.58 1.0\n", + "zmatrix": "Rb\nRb 1 6.7\nSc 2 3.7 1 139\nSc 1 3.7 2 26 3 48\nO 4 2.2 2 50 1 47\nO 1 2.9 4 118 5 -139\nO 3 2.2 2 50 5 58\nO 4 2.2 1 50 5 81", + "mbid": "mb-log-kvrh-00859", + "atom_sequences": "Rb Rb Sc Sc O O O O", + "atom_sequences_plusplus": "Rb Rb Sc Sc O O O O 3.28 3.28 12.88 90 90 120", + "crystal_text_llm": "3.3 3.3 12.9\n90 90 120\nRb\n0.33 0.67 0.75\nRb\n0.67 0.33 0.25\nSc\n0.00 0.00 0.00\nSc\n0.00 0.00 0.50\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58", + "slices": "Rb Rb Sc Sc O O O O 0 7 - o o 0 7 o o o 0 7 o + o 0 5 - o o 0 5 o o o 0 5 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 6 o o o 1 6 o - o 1 6 + o o 1 4 o o o 1 4 o - o 1 4 + o o 2 6 - - o 2 6 o - o 2 6 o o o 2 5 - o - 2 5 - - - 2 5 o o - 3 4 - - o 3 4 o - o 3 4 o o o 3 7 - o o 3 7 - - o 3 7 o o o " + }, + { + "local_env": "Pnma\nSe (4c) [Se]1[Th]23[Se][Th]45([Se]2)[Se][Th]21[Se][Th]([Se]3)([Se]2)([Se]4)[Se]5\nSe (4c) [Se]1[Th]2[Se][Th]3[Se][Th]45[Se][Th]1[Se][Th]([Se]2)([Se]3)([Se]4)[Se]5\nTh (4c) [Se][Th]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", + "composition": "Se8Th4", + "cif_symmetrized": "data_ThSe2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.64\n_cell_length_b 4.45\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ThSe2\n_chemical_formula_sum 'Th4 Se8'\n_cell_volume 310.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.25 0.25 0.88 1.0\n Se Se1 4 0.03 0.75 0.66 1.0\n Se Se2 4 0.14 0.75 0.07 1.0\n", + "cif_p1": "data_ThSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 7.64\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSe2\n_chemical_formula_sum 'Th4 Se8'\n_cell_volume 310.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.25 0.62 1.0\n Th Th1 1 0.75 0.75 0.88 1.0\n Th Th2 1 0.25 0.75 0.38 1.0\n Th Th3 1 0.25 0.25 0.12 1.0\n Se Se4 1 0.75 0.14 0.93 1.0\n Se Se5 1 0.75 0.64 0.57 1.0\n Se Se6 1 0.25 0.86 0.07 1.0\n Se Se7 1 0.25 0.36 0.43 1.0\n Se Se8 1 0.75 0.03 0.34 1.0\n Se Se9 1 0.75 0.53 0.16 1.0\n Se Se10 1 0.25 0.97 0.66 1.0\n Se Se11 1 0.25 0.47 0.84 1.0\n", + "zmatrix": "Th\nTh 1 4.5\nTh 1 4.9 2 65\nTh 3 4.5 1 65 2 180\nSe 1 2.9 2 75 3 -150\nSe 2 2.9 3 31 1 41\nSe 3 2.9 4 75 6 131\nSe 4 2.9 1 31 3 -41\nSe 1 3.1 4 41 8 158\nSe 4 3.1 3 49 7 71\nSe 3 3.1 2 41 6 -158\nSe 2 3.1 1 49 5 -71", + "mbid": "mb-log-kvrh-00860", + "atom_sequences": "Th Th Th Th Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Th Th Th Th Se Se Se Se Se Se Se Se 4.45 7.64 9.12 90 90 90", + "crystal_text_llm": "4.5 7.6 9.1\n90 90 90\nTh\n0.75 0.25 0.62\nTh\n0.75 0.75 0.88\nTh\n0.25 0.75 0.38\nTh\n0.25 0.25 0.12\nSe\n0.75 0.14 0.93\nSe\n0.75 0.64 0.57\nSe\n0.25 0.86 0.07\nSe\n0.25 0.36 0.43\nSe\n0.75 0.03 0.34\nSe\n0.75 0.53 0.16\nSe\n0.25 0.97 0.66\nSe\n0.25 0.47 0.84", + "slices": "Th Th Th Th Se Se Se Se Se Se Se Se 0 10 o - o 0 10 + - o 0 7 o o o 0 7 + o o 0 11 o o o 0 11 + o o 0 8 o o o 0 4 o o o 0 5 o o o 1 11 o o o 1 11 + o o 1 10 o o o 1 10 + o o 1 6 o o + 1 6 + o + 1 5 o o o 1 9 o o + 1 4 o + o 2 9 - o o 2 9 o o o 2 5 - o o 2 5 o o o 2 8 - + o 2 8 o + o 2 7 o o o 2 6 o o o 2 10 o o o 3 4 - o - 3 4 o o - 3 8 - o o 3 8 o o o 3 9 - o o 3 9 o o o 3 6 o - o 3 11 o o - 3 7 o o o 4 10 o - o 4 10 + - o 4 6 o - + 4 6 + - + 4 11 o o o 4 11 + o o 4 9 o o + 4 8 o o + 5 7 o o o 5 7 + o o 5 11 o o o 5 11 + o o 5 10 o o o 5 10 + o o 5 8 o + o 5 9 o o o 6 9 - o o 6 9 o o o 6 8 - + o 6 8 o + o 6 11 o o - 6 10 o o - 7 8 - o o 7 8 o o o 7 9 - o o 7 9 o o o 7 10 o - o 7 11 o o o 8 10 o - o 8 10 + - o 9 11 o o - 9 11 + o - " + }, + { + "local_env": "P6_3/mmc\nCe (2a) [Pd]1=P[Pd]2[Ce]345(P1[Pd]P23)[Pd]1P=[Pd]P5[Pd]4[P]1\nPd (2c) [Ce]1234[Ce]567P891[Ce]1%104[Ce]4%11%123P325[Ce]2574[Ce]4681[Pd]9%1132P%10%1254\nP (2d) [Ce]1234[Ce]567[Pd]81[Ce]19%104[Pd]4%113[Ce]325[Pd]256[Ce]6781[Ce]9432P%10%1156", + "composition": "Ce2P2Pd2", + "cif_symmetrized": "data_CePPd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CePPd\n_chemical_formula_sum 'Ce2 P2 Pd2'\n_cell_volume 120.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n P P1 2 0.33 0.67 0.75 1.0\n Pd Pd2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CePPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CePPd\n_chemical_formula_sum 'Ce2 P2 Pd2'\n_cell_volume 120.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.5 1.0\n Ce Ce5 1 0.0 0.0 0.0 1.0\n P P0 1 0.33 0.67 0.75 1.0\n P P1 1 0.67 0.33 0.25 1.0\n Pd Pd2 1 0.33 0.67 0.25 1.0\n Pd Pd3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ce\nCe 1 3.9\nP 1 3.1 2 129\nP 1 3.1 2 51 3 -60\nPd 4 2.4 1 67 2 70\nPd 3 2.4 1 67 4 -67", + "mbid": "mb-log-kvrh-00861", + "atom_sequences": "Ce Ce P P Pd Pd", + "atom_sequences_plusplus": "Ce Ce P P Pd Pd 4.21 4.21 7.86 90 90 120", + "crystal_text_llm": "4.2 4.2 7.9\n90 90 119\nCe\n0.00 0.00 0.50\nCe\n0.00 0.00 0.00\nP\n0.33 0.67 0.75\nP\n0.67 0.33 0.25\nPd\n0.33 0.67 0.25\nPd\n0.67 0.33 0.75", + "slices": "Ce Ce P P Pd Pd 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Ca][Ca][Si]12([Ca])([Ca][Ca][Ca]1)[Ca][Ca][Ca]2.[Ca]\nCa (2c) [Ca]1[Si]23[Ca][Si]451[Ca][Si]1([Ca]4)[Ca][Si]([Ca]2)([Ca]3)([Ca]5)[Ca]1.[Si].[Si]\nSi (4h) [Ca][Si]12([Ca])[Ca][Ca][Si]32([Ca]1)([Ca])[Ca][Ca]3\nCa (8l) [Ca]1[Si]2[Ca][Si@]3([Si]1[Ca]3)[Ca]2.[Si]1[Ca][Ca][Si][Ca]1", + "composition": "Ca10Si6", + "cif_symmetrized": "data_Ca5Si3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 14.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ca5Si3\n_chemical_formula_sum 'Ca20 Si12'\n_cell_volume 863.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 16 0.18 0.32 0.14 1.0\n Ca Ca1 4 0.0 0.0 0.0 1.0\n Si Si2 8 0.11 0.39 0.5 1.0\n Si Si3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ca5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 9.16\n_cell_angle_alpha 114.66\n_cell_angle_beta 114.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Si3\n_chemical_formula_sum 'Ca10 Si6'\n_cell_volume 431.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.18 0.04 0.72 1.0\n Ca Ca7 1 0.04 0.54 0.72 1.0\n Ca Ca8 1 0.68 0.18 0.72 1.0\n Ca Ca9 1 0.96 0.46 0.28 1.0\n Ca Ca10 1 0.54 0.68 0.72 1.0\n Ca Ca11 1 0.82 0.96 0.28 1.0\n Ca Ca12 1 0.46 0.32 0.28 1.0\n Ca Ca13 1 0.32 0.82 0.28 1.0\n Ca Ca14 1 0.5 0.5 0.0 1.0\n Ca Ca15 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.61 0.11 0.0 1.0\n Si Si1 1 0.89 0.61 0.0 1.0\n Si Si2 1 0.11 0.39 1.0 1.0\n Si Si3 1 0.39 0.89 1.0 1.0\n Si Si4 1 0.75 0.75 0.5 1.0\n Si Si5 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 1 4.0 2 90\nCa 3 6.3 2 103 1 148\nCa 3 4.0 2 45 1 -180\nCa 4 4.0 5 77 3 -180\nCa 5 3.6 4 41 3 -72\nCa 7 4.0 6 45 5 66\nCa 8 3.5 7 55 4 46\nCa 7 3.5 9 102 8 95\nSi 4 3.1 9 56 7 62\nSi 6 3.1 9 56 4 62\nSi 1 3.1 2 50 3 118\nSi 2 3.1 5 50 13 72\nSi 5 3.2 8 49 6 -12\nSi 7 3.2 3 49 1 12", + "mbid": "mb-log-kvrh-00865", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si 7.64 7.64 9.16 114 114 90", + "crystal_text_llm": "7.6 7.6 9.2\n114 114 90\nCa\n0.18 0.04 0.72\nCa\n0.04 0.54 0.72\nCa\n0.68 0.18 0.72\nCa\n0.96 0.46 0.28\nCa\n0.54 0.68 0.72\nCa\n0.82 0.96 0.28\nCa\n0.46 0.32 0.28\nCa\n0.32 0.82 0.28\nCa\n0.50 0.50 0.00\nCa\n0.00 0.00 0.00\nSi\n0.61 0.11 0.00\nSi\n0.89 0.61 0.00\nSi\n0.11 0.39 1.00\nSi\n0.39 0.89 1.00\nSi\n0.75 0.75 0.50\nSi\n0.25 0.25 0.50", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si 0 5 - - o 0 9 o o + 0 14 - - o 0 12 o o o 0 13 o - o 0 15 o o o 0 10 o o + 0 8 o o + 1 3 - o o 1 14 - o o 1 9 o + + 1 11 - o + 1 15 o o o 1 8 o o + 1 12 o o o 1 13 o o o 2 7 o - o 2 10 o o + 2 15 o o o 2 8 o o + 2 14 o - o 2 9 + o + 2 12 + o o 2 11 o o + 3 10 o o o 3 11 o o o 3 8 o o o 3 14 o o o 3 9 + o o 3 12 + o - 3 15 + o o 4 6 o o o 4 8 o o + 4 15 o o o 4 10 o + + 4 13 o o o 4 11 o o + 4 14 o o o 4 9 + + + 5 8 o o o 5 13 o o - 5 14 o o o 5 10 o + o 5 11 o o o 5 15 + + o 5 9 + + o 6 9 o o o 6 15 o o o 6 12 o o - 6 10 o o o 6 13 o - - 6 14 o o o 6 8 o o o 7 12 o o - 7 11 - o o 7 9 o + o 7 15 o + o 7 8 o o o 7 14 o o o 7 13 o o - 8 15 o o - 8 12 o o - 8 13 o o - 8 10 o o o 8 11 o o o 8 14 o o o 9 14 - - - 9 11 - - o 9 10 - o o 9 13 o - - 9 12 o o - 9 15 o o o 10 13 o - - 11 12 + o - " + }, + { + "local_env": "P6_3/mmc\nNa (2a) [Na][Se][Na].[Na][Se][Na].[Na][Se].[Na][Se].[Na][Se].[Se]\nNb (2b) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (4f) [Se]1[Nb]2[Nb]1[Nb]2.[Na][Na].[Na]", + "composition": "Na2Nb2Se4", + "cif_symmetrized": "data_NaNbSe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 15.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NaNbSe2\n_chemical_formula_sum 'Na2 Nb2 Se4'\n_cell_volume 167.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Nb Nb1 2 0.0 0.0 0.25 1.0\n Se Se2 4 0.33 0.67 0.14 1.0\n", + "cif_p1": "data_NaNbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 15.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbSe2\n_chemical_formula_sum 'Na2 Nb2 Se4'\n_cell_volume 167.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Nb Nb6 1 0.0 0.0 0.25 1.0\n Nb Nb7 1 0.0 0.0 0.75 1.0\n Se Se2 1 0.33 0.67 0.14 1.0\n Se Se3 1 0.33 0.67 0.36 1.0\n Se Se4 1 0.67 0.33 0.64 1.0\n Se Se5 1 0.67 0.33 0.86 1.0\n", + "zmatrix": "Na\nNa 1 7.5\nNb 1 3.8 2 0\nNb 2 3.8 3 180 1 0\nSe 3 2.6 1 51 2 0\nSe 3 2.6 2 51 5 0\nSe 4 2.6 2 51 6 -60\nSe 4 2.6 7 77 2 180", + "mbid": "mb-log-kvrh-00867", + "atom_sequences": "Na Na Nb Nb Se Se Se Se", + "atom_sequences_plusplus": "Na Na Nb Nb Se Se Se Se 3.58 3.58 15.03 90 90 120", + "crystal_text_llm": "3.6 3.6 15.0\n90 90 119\nNa\n0.00 0.00 0.00\nNa\n0.00 0.00 0.50\nNb\n0.00 0.00 0.25\nNb\n0.00 0.00 0.75\nSe\n0.33 0.67 0.14\nSe\n0.33 0.67 0.36\nSe\n0.67 0.33 0.64\nSe\n0.67 0.33 0.86", + "slices": "Na Na Nb Nb Se Se Se Se 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 7 - o - 0 7 - - - 0 7 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 6 - o o 1 6 - - o 1 6 o o o 2 4 - - o 2 4 o - o 2 4 o o o 2 5 - - o 2 5 o - o 2 5 o o o 3 6 - o o 3 6 - - o 3 6 o o o 3 7 - o o 3 7 - - o 3 7 o o o " + }, + { + "local_env": "P4/nmm\nSi (2a) [Hf]12[Si]3[Hf]4[Hf@@]56[Si]1[Si]1735[Hf@@]2([Si]41)[Si]67\nS (2c) S1[Hf]234S[Hf@@]56[Hf@@]71[S]145[Hf@@]7(S2)[Hf@]61S3\nHf (2c) [S][Hf]1([S])([S])([S])[Si]2[Si][Si]1[Si]2.[S]", + "composition": "Hf2S2Si2", + "cif_symmetrized": "data_HfSiS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfSiS\n_chemical_formula_sum 'Hf2 Si2 S2'\n_cell_volume 100.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.73 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfSiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiS\n_chemical_formula_sum 'Hf2 Si2 S2'\n_cell_volume 100.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.75 0.75 0.73 1.0\n Hf Hf5 1 0.25 0.25 0.27 1.0\n Si Si0 1 0.75 0.25 0.0 1.0\n Si Si1 1 0.25 0.75 0.0 1.0\n S S2 1 0.25 0.25 0.62 1.0\n S S3 1 0.75 0.75 0.38 1.0\n", + "zmatrix": "Hf\nHf 1 4.5\nSi 2 2.8 1 113\nSi 3 2.5 2 63 1 -102\nS 1 2.7 2 37 3 -151\nS 2 2.7 1 37 5 -180", + "mbid": "mb-log-kvrh-00877", + "atom_sequences": "Hf Hf Si Si S S", + "atom_sequences_plusplus": "Hf Hf Si Si S S 3.53 3.53 8.04 90 90 90", + "crystal_text_llm": "3.5 3.5 8.0\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nSi\n0.75 0.25 0.00\nSi\n0.25 0.75 0.00\nS\n0.25 0.25 0.62\nS\n0.75 0.75 0.38", + "slices": "Hf Hf Si Si S S 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P4/mmm\nSc (1a) [Ga][Ga]1[Ga]2[Ga]3[Ga][Sc]4562[Ga]1[Ga]1[Ga]5[Ga]([Ga]34)[Ga]61.[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Sc@]23[Ga][Sc@@]41[Ga][Sc@@]15[Ga]4[Ga]4[Ga]1[Sc@]([Ga]2)([Ga]3)[Ga]54\nGa (4i) [Ga]12[Ga]3[Sc]452[Co]263[Ga]5[Ga]4[Ga]3[Sc]4[Ga]1[Co]134[Ga]2[Ga]61", + "composition": "CoGa5Sc", + "cif_symmetrized": "data_ScGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ScGa5Co\n_chemical_formula_sum 'Sc1 Ga5 Co1'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ScGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa5Co\n_chemical_formula_sum 'Sc1 Ga5 Co1'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nGa 1 2.9\nGa 2 2.6 1 134\nGa 1 2.9 2 61 3 -55\nGa 4 2.6 3 48 2 180\nGa 2 2.9 4 59 1 -72\nCo 2 2.5 3 58 4 45", + "mbid": "mb-log-kvrh-00885", + "atom_sequences": "Sc Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Sc Ga Ga Ga Ga Ga Co 4.16 4.16 6.62 90 90 90", + "crystal_text_llm": "4.2 4.2 6.6\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Sc Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "P4/mmm\nHf (1a) [Ga][Ga]([Ga]1[Ga]2[Ga]3[Hf]4561[Ga]2[Ga]3[Ga]6[Ga]([Ga]4)[Ga]5)[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Hf@]23[Ga][Hf@]41[Ga][Hf@@]15[Ga]4[Ga]4[Ga]3[Hf@@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Hf]452[Co]263[Ga]5[Ga]4[Ga]3[Hf]4[Ga]1[Co]134[Ga]2[Ga]61", + "composition": "CoGa5Hf", + "cif_symmetrized": "data_HfGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HfGa5Co\n_chemical_formula_sum 'Hf1 Ga5 Co1'\n_cell_volume 113.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HfGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa5Co\n_chemical_formula_sum 'Hf1 Ga5 Co1'\n_cell_volume 113.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nGa 1 2.9\nGa 2 2.6 1 134\nGa 1 2.9 2 61 3 -55\nGa 4 2.6 3 48 2 180\nGa 2 2.9 4 60 1 -72\nCo 2 2.4 3 58 4 45", + "mbid": "mb-log-kvrh-00892", + "atom_sequences": "Hf Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Hf Ga Ga Ga Ga Ga Co 4.14 4.14 6.63 90 90 90", + "crystal_text_llm": "4.1 4.1 6.6\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Hf Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "P4/mmm\nSc (1a) [Ga][Sc]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nGa (4i) [Ga]1[Sc]234[Ga][Sc]561[Ga][Ni]16([Ga]5)[Ga]5[Ni]4([Ga]2)([Ga]3)[Ga]15", + "composition": "Ga5NiSc", + "cif_symmetrized": "data_ScGa5Ni\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ScGa5Ni\n_chemical_formula_sum 'Sc1 Ga5 Ni1'\n_cell_volume 116.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ScGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa5Ni\n_chemical_formula_sum 'Sc1 Ga5 Ni1'\n_cell_volume 116.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nGa 1 2.9\nGa 2 2.7 1 134\nGa 1 2.9 2 61 3 -55\nGa 4 2.7 3 48 2 180\nGa 2 2.9 4 59 1 -72\nNi 2 2.5 4 53 3 -48", + "mbid": "mb-log-kvrh-00893", + "atom_sequences": "Sc Ga Ga Ga Ga Ga Ni", + "atom_sequences_plusplus": "Sc Ga Ga Ga Ga Ga Ni 4.17 4.17 6.72 90 90 90", + "crystal_text_llm": "4.2 4.2 6.7\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", + "slices": "Sc Ga Ga Ga Ga Ga Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "I4/mmm\nHf (1a) [Ga]12[Ga]3[Ga]4[Ga]1[Ga]1[Hf]56[Ga]2[Ga]2[Ga]([Ga]35)[Ga]([Ga]46)[Ga]12\nV (2d) [Ga]1[Ga]2[V]341[V]152([Ga]4[Ga]3)[Ga]2[Ga]1[V]152[Ga][Ga]1\nGa (4h) [Hf]1[V]234[Ga]5[V@@]64[Ga]4[V]781([Ga]5[Ga]7[V@@]18[Ga]2[Hf]31)[Hf]64", + "composition": "Ga4HfV2", + "cif_symmetrized": "data_Hf(VGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.46\n_cell_length_b 6.46\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf(VGa2)2\n_chemical_formula_sum 'Hf2 V4 Ga8'\n_cell_volume 216.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n V V1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Hf(VGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.26\n_cell_length_c 5.26\n_cell_angle_alpha 75.9\n_cell_angle_beta 60.43\n_cell_angle_gamma 60.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(VGa2)2\n_chemical_formula_sum 'Hf1 V2 Ga4'\n_cell_volume 108.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n V V1 1 0.25 0.5 0.5 1.0\n V V2 1 0.75 0.5 0.5 1.0\n Ga Ga3 1 0.3 0.0 0.4 1.0\n Ga Ga4 1 0.7 0.0 0.6 1.0\n Ga Ga5 1 0.7 0.6 0.0 1.0\n Ga Ga6 1 0.3 0.4 0.0 1.0\n", + "zmatrix": "Hf\nV 1 5.1\nV 2 2.6 1 140\nGa 2 2.7 1 33 3 -62\nGa 3 2.7 2 61 4 -24\nGa 3 2.7 2 61 5 114\nGa 4 2.6 2 61 6 -44", + "mbid": "mb-log-kvrh-00897", + "atom_sequences": "Hf V V Ga Ga Ga Ga", + "atom_sequences_plusplus": "Hf V V Ga Ga Ga Ga 5.19 5.26 5.26 75 60 60", + "crystal_text_llm": "5.2 5.3 5.3\n75 60 60\nHf\n0.00 0.00 0.00\nV\n0.25 0.50 0.50\nV\n0.75 0.50 0.50\nGa\n0.30 0.00 0.40\nGa\n0.70 0.00 0.60\nGa\n0.70 0.60 0.00\nGa\n0.30 0.40 0.00", + "slices": "Hf V V Ga Ga Ga Ga 0 5 - - o 0 5 o - o 0 5 - o o 0 2 - - o 0 2 o - - 0 2 - o - 0 2 - o o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o + o 1 4 - + o 1 4 o o o 1 2 - o o 1 2 o o o 1 5 - o + 1 5 o o o 1 6 o o o 1 6 o o + 2 4 o o o 2 4 o + o 2 6 o o + 2 6 + o o 2 3 o + o 2 3 + o o 2 5 o o o 2 5 o o + 3 4 - o o 3 4 o o o 3 5 o - o 3 6 o o o 4 5 o - + 4 6 o o + 5 6 o o o 5 6 + o o " + }, + { + "local_env": "Fddd\nN (4e) [NH2]\nNa (4g) [NH][Na].[NH][Na].N[Na].N[Na]\nH (8h) [NH]", + "composition": "H8N4Na4", + "cif_symmetrized": "data_NaH2N\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 8.2\n_cell_length_b 8.68\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural NaH2N\n_chemical_formula_sum 'Na16 H32 N16'\n_cell_volume 792.3\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 16 0.0 0.0 0.14 1.0\n H H1 32 0.06 0.19 0.69 1.0\n N N2 16 0.01 0.25 0.25 1.0\n", + "cif_p1": "data_NaH2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.91\n_cell_angle_alpha 114.04\n_cell_angle_beta 114.04\n_cell_angle_gamma 93.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaH2N\n_chemical_formula_sum 'Na4 H8 N4'\n_cell_volume 198.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.11 0.61 0.23 1.0\n Na Na13 1 0.39 0.89 0.77 1.0\n Na Na14 1 0.14 0.14 0.27 1.0\n Na Na15 1 0.86 0.86 0.73 1.0\n H H0 1 0.56 0.95 0.39 1.0\n H H1 1 0.57 0.18 0.61 1.0\n H H2 1 0.05 0.44 0.61 1.0\n H H3 1 0.82 0.43 0.39 1.0\n H H4 1 0.69 0.8 0.11 1.0\n H H5 1 0.43 0.32 0.11 1.0\n H H6 1 0.2 0.31 0.89 1.0\n H H7 1 0.68 0.57 0.89 1.0\n N N8 1 0.24 0.24 0.0 1.0\n N N9 1 0.01 0.51 0.5 1.0\n N N10 1 0.76 0.76 0.0 1.0\n N N11 1 0.49 0.99 0.5 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 86\nNa 2 3.0 1 86 3 87\nH 4 2.6 1 42 2 -118\nH 3 2.6 4 56 2 -111\nH 3 2.6 2 42 1 -118\nH 4 2.6 6 55 5 -69\nH 5 2.2 8 67 4 139\nH 8 2.2 3 41 1 -55\nH 7 2.2 6 67 3 139\nH 6 2.2 4 41 2 -55\nN 10 1.0 3 61 1 -73\nN 7 1.0 2 61 1 -23\nN 9 1.0 5 168 10 -167\nN 5 1.0 1 61 2 -23", + "mbid": "mb-log-kvrh-00906", + "atom_sequences": "Na Na Na Na H H H H H H H H N N N N", + "atom_sequences_plusplus": "Na Na Na Na H H H H H H H H N N N N 5.97 5.97 6.91 114 114 93", + "crystal_text_llm": "6.0 6.0 6.9\n114 114 93\nNa\n0.11 0.61 0.23\nNa\n0.39 0.89 0.77\nNa\n0.14 0.14 0.27\nNa\n0.86 0.86 0.73\nH\n0.56 0.95 0.39\nH\n0.57 0.18 0.61\nH\n0.05 0.44 0.61\nH\n0.82 0.43 0.39\nH\n0.69 0.80 0.11\nH\n0.43 0.32 0.11\nH\n0.20 0.31 0.89\nH\n0.68 0.57 0.89\nN\n0.24 0.24 0.00\nN\n0.01 0.51 0.50\nN\n0.76 0.76 0.00\nN\n0.49 0.99 0.50", + "slices": "Na Na Na Na H H H H H H H H N N N N 0 11 - o - 0 13 o o o 0 7 - o o 0 2 o + o 0 2 o o o 0 14 - o o 0 8 - o o 0 12 o o o 0 9 o o o 0 10 o o - 0 4 o o o 0 15 o o o 0 1 o o o 1 13 o o o 1 6 o o o 1 3 - o o 1 3 o o o 1 12 o + + 1 9 o + + 1 10 o + o 1 14 o o + 1 8 o o + 1 11 o o o 1 5 o + o 1 15 o o o 2 14 - - o 2 3 - - - 2 8 - - o 2 13 o o o 2 6 o o o 2 7 - o o 2 15 o - o 2 4 o - o 2 12 o o o 2 9 o o o 2 5 o o o 3 14 o o + 3 11 o o o 3 5 o + o 3 15 o o o 3 4 o o o 3 13 + o o 3 6 + o o 3 7 o o o 3 10 + + o 3 12 + + + 4 15 o o o 5 15 o - o 6 13 o o o 7 13 + o o 8 14 o o o 9 12 o o o 10 12 o o + 11 14 o o + " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [P][Co]([P])([P])([P])([P])[P]\nMo (2b) [P][Mo]([P])([P])([P])([P])[P]\nP (4f) [Co][Mo@]12[Mo@]34[Mo@]51P23([Co]4)[Co]5", + "composition": "Co2Mo2P4", + "cif_symmetrized": "data_CoMoP2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CoMoP2\n_chemical_formula_sum 'Co2 Mo2 P4'\n_cell_volume 105.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Mo Mo1 2 0.0 0.0 0.25 1.0\n P P2 4 0.33 0.67 0.39 1.0\n", + "cif_p1": "data_CoMoP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoP2\n_chemical_formula_sum 'Co2 Mo2 P4'\n_cell_volume 105.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.0 0.0 0.5 1.0\n Mo Mo2 1 0.0 0.0 0.75 1.0\n Mo Mo3 1 0.0 0.0 0.25 1.0\n P P4 1 0.67 0.33 0.89 1.0\n P P5 1 0.33 0.67 0.11 1.0\n P P6 1 0.33 0.67 0.39 1.0\n P P7 1 0.67 0.33 0.61 1.0\n", + "zmatrix": "Co\nCo 1 5.6\nMo 2 2.8 1 180\nMo 1 2.8 2 0 3 0\nP 3 2.5 2 130 4 0\nP 1 2.3 4 58 2 0\nP 2 2.3 4 58 6 0\nP 2 2.3 3 58 7 60", + "mbid": "mb-log-kvrh-00907", + "atom_sequences": "Co Co Mo Mo P P P P", + "atom_sequences_plusplus": "Co Co Mo Mo P P P P 3.31 3.31 11.16 90 90 120", + "crystal_text_llm": "3.3 3.3 11.2\n90 90 120\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nMo\n0.00 0.00 0.75\nMo\n0.00 0.00 0.25\nP\n0.67 0.33 0.89\nP\n0.33 0.67 0.11\nP\n0.33 0.67 0.39\nP\n0.67 0.33 0.61", + "slices": "Co Co Mo Mo P P P P 0 5 - - o 0 5 o o o 0 5 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 o o - 0 3 o o o 1 6 - - o 1 6 o o o 1 6 o - o 1 7 - o o 1 7 - - o 1 7 o o o 1 2 o o o 1 3 o o o 2 7 - o o 2 7 - - o 2 7 o o o 2 4 - o o 2 4 - - o 2 4 o o o 3 5 - - o 3 5 o o o 3 5 o - o 3 6 - - o 3 6 o o o 3 6 o - o " + }, + { + "local_env": "Pbcm\nF (4c) F[Cr](F)(F)F.F[Cr](F)F\nF (4d) F[Cr]\nF (4d) F[Cr]\nCr (4d) F[Cr](F)(F)(F)(F)F\nF (8e) F[Cr]", + "composition": "Cr4F20", + "cif_symmetrized": "data_CrF5\n_symmetry_space_group_name_H-M Pbcm\n_cell_length_a 7.98\n_cell_length_b 7.67\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 57\n_chemical_formula_structural CrF5\n_chemical_formula_sum 'Cr4 F20'\n_cell_volume 343.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y+1/2, -z'\n 6 '-x, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 4 0.26 0.09 0.25 1.0\n F F1 8 0.19 0.56 0.53 1.0\n F F2 4 0.08 0.22 0.25 1.0\n F F3 4 0.34 0.25 0.0 1.0\n F F4 4 0.47 0.03 0.25 1.0\n", + "cif_p1": "data_CrF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 7.67\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrF5\n_chemical_formula_sum 'Cr4 F20'\n_cell_volume 343.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.25 0.59 0.26 1.0\n Cr Cr1 1 0.25 0.09 0.74 1.0\n Cr Cr2 1 0.75 0.91 0.26 1.0\n Cr Cr3 1 0.75 0.41 0.74 1.0\n F F4 1 0.75 0.47 0.53 1.0\n F F5 1 0.25 0.22 0.92 1.0\n F F6 1 0.25 0.72 0.08 1.0\n F F7 1 0.25 0.03 0.53 1.0\n F F8 1 0.0 0.25 0.66 1.0\n F F9 1 0.25 0.53 0.47 1.0\n F F10 1 0.75 0.97 0.47 1.0\n F F11 1 0.03 0.44 0.19 1.0\n F F12 1 0.53 0.56 0.81 1.0\n F F13 1 0.97 0.56 0.81 1.0\n F F14 1 0.47 0.44 0.19 1.0\n F F15 1 0.75 0.28 0.92 1.0\n F F16 1 0.5 0.25 0.66 1.0\n F F17 1 0.47 0.94 0.81 1.0\n F F18 1 0.75 0.78 0.08 1.0\n F F19 1 0.53 0.06 0.19 1.0\n F F20 1 0.97 0.06 0.19 1.0\n F F21 1 0.0 0.75 0.34 1.0\n F F22 1 0.5 0.75 0.34 1.0\n F F23 1 0.03 0.94 0.81 1.0\n", + "zmatrix": "Cr\nCr 1 5.4\nCr 1 3.8 2 118\nCr 2 3.8 1 62 3 0\nF 4 1.7 1 35 3 -47\nF 2 1.7 4 68 5 -141\nF 1 1.7 3 68 5 -159\nF 2 1.7 6 160 4 -54\nF 2 2.0 8 82 6 46\nF 1 1.7 5 50 9 25\nF 3 1.7 5 72 1 116\nF 1 1.7 7 97 10 133\nF 4 1.7 5 97 10 -38\nF 4 1.7 13 92 5 97\nF 1 1.7 12 92 7 -97\nF 4 1.7 13 97 14 97\nF 4 2.0 2 19 5 -12\nF 13 3.0 11 46 14 116\nF 3 1.7 7 54 15 69\nF 15 3.0 8 46 17 123\nF 20 2.5 15 96 5 -60\nF 1 2.0 10 82 7 -46\nF 1 2.0 3 19 10 12\nF 18 2.5 22 57 13 -107", + "mbid": "mb-log-kvrh-00915", + "atom_sequences": "Cr Cr Cr Cr F F F F F F F F F F F F F F F F F F F F", + "atom_sequences_plusplus": "Cr Cr Cr Cr F F F F F F F F F F F F F F F F F F F F 5.61 7.67 7.98 90 90 90", + "crystal_text_llm": "5.6 7.7 8.0\n90 90 90\nCr\n0.25 0.59 0.26\nCr\n0.25 0.09 0.74\nCr\n0.75 0.91 0.26\nCr\n0.75 0.41 0.74\nF\n0.75 0.47 0.53\nF\n0.25 0.22 0.92\nF\n0.25 0.72 0.08\nF\n0.25 0.03 0.53\nF\n0.00 0.25 0.66\nF\n0.25 0.53 0.47\nF\n0.75 0.97 0.47\nF\n0.03 0.44 0.19\nF\n0.53 0.56 0.81\nF\n0.97 0.56 0.81\nF\n0.47 0.44 0.19\nF\n0.75 0.28 0.92\nF\n0.50 0.25 0.66\nF\n0.47 0.94 0.81\nF\n0.75 0.78 0.08\nF\n0.53 0.06 0.19\nF\n0.97 0.06 0.19\nF\n0.00 0.75 0.34\nF\n0.50 0.75 0.34\nF\n0.03 0.94 0.81", + "slices": "Cr Cr Cr Cr F F F F F F F F F F F F F F F F F F F F 0 11 o o o 0 21 o o o 0 14 o o o 0 9 o o o 0 6 o o o 0 22 o o o 1 23 o - o 1 8 o o o 1 7 o o o 1 17 o - o 1 16 o o o 1 5 o o o 2 22 o o o 2 19 o + o 2 18 o o o 2 21 + o o 2 20 o + o 2 10 o o o 3 16 o o o 3 12 o o o 3 8 + o o 3 15 o o o 3 4 o o o 3 13 o o o 4 8 + o o 4 16 o o o 5 8 o o o 5 16 o o o 6 21 o o o 6 22 o o o 7 8 o o o 7 16 o o o 8 15 - o o 9 21 o o o 9 22 o o o 10 21 + o o 10 22 o o o 15 16 o o o 18 21 + o o 18 22 o o o " + }, + { + "local_env": "Cmcm\nO (2c) [Cu]O[Cu]1[Sr][Cu][Sr]1\nO (2c) [Cu]O[Sr]\nCu (2c) [O][Cu]([O])([O])[O]\nSr (2c) [O][Sr][O].[O].[O].[O].[O].[O]", + "composition": "Cu2O4Sr2", + "cif_symmetrized": "data_SrCuO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.64\n_cell_length_b 16.25\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrCuO2\n_chemical_formula_sum 'Sr4 Cu4 O8'\n_cell_volume 235.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.33 0.25 1.0\n Cu Cu1 4 0.0 0.06 0.25 1.0\n O O2 4 0.0 0.06 0.75 1.0\n O O3 4 0.0 0.18 0.25 1.0\n", + "cif_p1": "data_SrCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.97\n_cell_length_c 8.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuO2\n_chemical_formula_sum 'Sr2 Cu2 O4'\n_cell_volume 117.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.33 0.75 0.67 1.0\n Sr Sr7 1 0.67 0.25 0.33 1.0\n Cu Cu4 1 0.94 0.25 0.88 1.0\n Cu Cu5 1 0.06 0.75 0.12 1.0\n O O0 1 0.18 0.75 0.36 1.0\n O O1 1 0.82 0.25 0.64 1.0\n O O2 1 0.06 0.25 0.11 1.0\n O O3 1 0.94 0.75 0.89 1.0\n", + "zmatrix": "Sr\nSr 1 3.8\nCu 1 3.2 2 77\nCu 2 3.2 1 77 3 -180\nO 4 1.9 1 0 2 133\nO 3 1.9 2 0 1 -133\nO 4 2.0 2 54 5 -123\nO 3 2.0 1 54 6 123", + "mbid": "mb-log-kvrh-00917", + "atom_sequences": "Sr Sr Cu Cu O O O O", + "atom_sequences_plusplus": "Sr Sr Cu Cu O O O O 3.64 3.97 8.33 90 102 90", + "crystal_text_llm": "3.6 4.0 8.3\n90 102 90\nSr\n0.33 0.75 0.67\nSr\n0.67 0.25 0.33\nCu\n0.94 0.25 0.88\nCu\n0.06 0.75 0.12\nO\n0.18 0.75 0.36\nO\n0.82 0.25 0.64\nO\n0.06 0.25 0.11\nO\n0.94 0.75 0.89", + "slices": "Sr Sr Cu Cu O O O O 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 o o o 0 7 - o o 0 7 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 6 o o o 1 6 + o o 1 5 o o o 2 5 o o o 2 7 o - o 2 7 o o o 2 6 + o + 3 6 o o o 3 6 o + o 3 7 - o - 3 4 o o o " + }, + { + "local_env": "P4/mmm\nPt (1a) [Pt]1234[Pt]567[Al@]83[Pt]39%10[Al@@]%112[Pt@]21[Pt@@]16[Al@]67[Pt]78%10[Pt]8453[Pt]39%11[Al@@]21[Pt]6783\nAs (1b) [Pt]1[Pt]2[As]3[Pt]1[Pt]23.[Pt]1[Pt][Pt][Pt]1\nAl (1c) [Pt@]123[Pt@]45[Pt]673[Al]389%10[Pt]%11%121[Pt]123[Pt@]26[Pt@]31[Pt]19%12[Pt@@]4%11[Pt]458[Pt]7%102[Pt@@]314\nPt (4i) [Pt]1[As]2[Pt]3[Pt]456[Pt]2[Al]276[Pt]6[As]1[Pt]142[Al]235[Pt]761[Pt]2", + "composition": "AlAsPt5", + "cif_symmetrized": "data_AlAsPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural AlAsPt5\n_chemical_formula_sum 'Al1 As1 Pt5'\n_cell_volume 112.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.27 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_AlAsPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAsPt5\n_chemical_formula_sum 'Al1 As1 Pt5'\n_cell_volume 112.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.5 0.27 1.0\n Pt Pt3 1 0.0 0.5 0.73 1.0\n Pt Pt4 1 0.5 0.0 0.27 1.0\n Pt Pt5 1 0.5 0.0 0.73 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Al\nAs 1 4.5\nPt 2 2.6 1 34\nPt 2 2.6 3 77 1 127\nPt 2 2.6 1 34 3 -172\nPt 2 2.6 4 67 5 64\nPt 3 2.8 5 59 1 73", + "mbid": "mb-log-kvrh-00931", + "atom_sequences": "Al As Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Al As Pt Pt Pt Pt Pt 3.99 3.99 7.04 90 90 90", + "crystal_text_llm": "4.0 4.0 7.0\n90 90 90\nAl\n0.50 0.50 0.00\nAs\n0.00 0.00 0.50\nPt\n0.00 0.50 0.27\nPt\n0.00 0.50 0.73\nPt\n0.50 0.00 0.27\nPt\n0.50 0.00 0.73\nPt\n0.00 0.00 0.00", + "slices": "Al As Pt Pt Pt Pt Pt 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "Pmma\nV (2e) [V]12345[Pt]678[Pt]9%103[V]3%114[Pt]4%122[Pt]2%131[V]56([Pt@]82[Pt@@]%103%12)[Pt@]12[V@]79[Pt@@]%112[V@]4%131\nPt (2f) [V]1234[V]567[Pt]89%101[Pt]1%112[V@@]24[V@@]47[Pt]768[V]694[V]%1012[Pt@@]16[V@]2%11[Pt@]35[V@]712", + "composition": "Pt2V2", + "cif_symmetrized": "data_VPt\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.41\n_cell_length_b 2.71\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural VPt\n_chemical_formula_sum 'V2 Pt2'\n_cell_volume 57.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.25 0.0 0.17 1.0\n Pt Pt1 2 0.25 0.5 0.68 1.0\n", + "cif_p1": "data_VPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 2.71\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPt\n_chemical_formula_sum 'V2 Pt2'\n_cell_volume 57.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.25 0.0 0.17 1.0\n V V1 1 0.75 0.0 0.83 1.0\n Pt Pt2 1 0.25 0.5 0.68 1.0\n Pt Pt3 1 0.75 0.5 0.32 1.0\n", + "zmatrix": "V\nV 1 3.9\nPt 2 2.7 1 47\nPt 1 2.7 2 47 3 92", + "mbid": "mb-log-kvrh-00950", + "atom_sequences": "V V Pt Pt", + "atom_sequences_plusplus": "V V Pt Pt 4.41 2.71 4.81 90 90 90", + "crystal_text_llm": "4.4 2.7 4.8\n90 90 90\nV\n0.25 0.00 0.17\nV\n0.75 0.00 0.83\nPt\n0.25 0.50 0.68\nPt\n0.75 0.50 0.32", + "slices": "V V Pt Pt 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 o o - 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 0 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 1 1 o + o 2 3 - o o 2 3 o o o 2 2 o + o 3 3 o + o " + }, + { + "local_env": "Cmc2_1\nO (2a) O=[P]\nS (2a) [Na]S([P])([Na])[Na]\nNa (2a) [O][Na].[S].[S].[S].[S].[S]\nP (2a) [S]P(=O)([S])[S]\nNa (4b) [O][Na].[S].[S].[S].[S].[S]\nS (4b) [P][S]", + "composition": "Na6O2P2S6", + "cif_symmetrized": "data_Na3PS3O\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 9.63\n_cell_length_b 11.7\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Na3PS3O\n_chemical_formula_sum 'Na12 P4 S12 O4'\n_cell_volume 672.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.2 0.12 0.25 1.0\n Na Na1 4 0.0 0.37 0.29 1.0\n P P2 4 0.0 0.21 0.85 1.0\n S S3 8 0.18 0.13 0.73 1.0\n S S4 4 0.0 0.38 0.77 1.0\n O O5 4 0.0 0.2 0.11 1.0\n", + "cif_p1": "data_Na3PS3O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 7.57\n_cell_length_c 7.57\n_cell_angle_alpha 101.1\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3PS3O\n_chemical_formula_sum 'Na6 P2 S6 O2'\n_cell_volume 336.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.25 0.08 0.32 1.0\n Na Na3 1 0.71 0.37 0.63 1.0\n Na Na4 1 0.21 0.63 0.37 1.0\n Na Na5 1 0.25 0.68 0.92 1.0\n Na Na6 1 0.75 0.92 0.68 1.0\n Na Na7 1 0.75 0.32 0.08 1.0\n P P8 1 0.15 0.21 0.79 1.0\n P P9 1 0.65 0.79 0.21 1.0\n S S10 1 0.27 0.95 0.69 1.0\n S S11 1 0.23 0.38 0.62 1.0\n S S12 1 0.73 0.62 0.38 1.0\n S S13 1 0.77 0.05 0.31 1.0\n S S14 1 0.27 0.31 0.05 1.0\n S S15 1 0.77 0.69 0.95 1.0\n O O0 1 0.89 0.2 0.8 1.0\n O O1 1 0.39 0.8 0.2 1.0\n", + "zmatrix": "Na\nNa 1 3.9\nNa 1 4.1 2 64\nNa 2 3.9 3 60 1 -115\nNa 4 4.0 2 62 3 -74\nNa 1 4.0 2 62 3 74\nP 1 3.6 4 37 2 104\nP 3 3.3 5 54 6 -51\nS 5 2.9 4 46 3 57\nS 7 2.1 2 46 4 63\nS 8 2.1 6 53 5 -4\nS 6 2.9 1 50 2 62\nS 6 2.9 1 46 3 -57\nS 5 2.9 4 50 2 -62\nO 2 2.3 12 86 14 -59\nO 8 1.5 3 40 11 180", + "mbid": "mb-log-kvrh-00955", + "atom_sequences": "Na Na Na Na Na Na P P S S S S S S O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na P P S S S S S S O O 5.97 7.57 7.57 101 90 90", + "crystal_text_llm": "6.0 7.6 7.6\n101 90 90\nNa\n0.25 0.08 0.32\nNa\n0.71 0.37 0.63\nNa\n0.21 0.63 0.37\nNa\n0.25 0.68 0.92\nNa\n0.75 0.92 0.68\nNa\n0.75 0.32 0.08\nP\n0.15 0.21 0.79\nP\n0.65 0.79 0.21\nS\n0.27 0.95 0.69\nS\n0.23 0.38 0.62\nS\n0.73 0.62 0.38\nS\n0.77 0.05 0.31\nS\n0.27 0.31 0.05\nS\n0.77 0.69 0.95\nO\n0.89 0.20 0.80\nO\n0.39 0.80 0.20", + "slices": "Na Na Na Na Na Na P P S S S S S S O O 0 11 - o o 0 9 o o o 0 15 o - o 0 12 o o o 1 9 o o o 1 14 o o o 2 10 - o o 2 15 o o o 3 9 o o o 3 13 - o o 3 8 o o o 3 15 o o + 4 10 o o o 4 8 o o o 4 13 o o o 4 14 o + o 5 12 o o o 5 10 o o o 5 14 o o - 5 11 o o o 6 14 - o o 6 8 o - o 6 9 o o o 6 12 o o + 7 15 o o o 7 10 o o o 7 11 o + o 7 13 o o - " + }, + { + "local_env": "Cm\nHg (1a) I[Hg](I)(I)I\nI (1a) [Cu]I.[Cu].[Hg]\nI (1a) [Cu]I.[Cu].[Hg]\nCu (2b) I[Cu](I)(I)I\nI (2b) [Cu]I.[Cu].[Hg]", + "composition": "Cu2HgI4", + "cif_symmetrized": "data_Cu2HgI4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.21\n_cell_length_b 6.21\n_cell_length_c 12.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu2HgI4\n_chemical_formula_sum 'Cu4 Hg2 I8'\n_cell_volume 484.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Hg Hg1 2 0.0 0.0 0.5 1.0\n I I2 8 0.23 0.23 0.87 1.0\n", + "cif_p1": "data_Cu2HgI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21\n_cell_length_b 6.21\n_cell_length_c 7.67\n_cell_angle_alpha 113.89\n_cell_angle_beta 113.89\n_cell_angle_gamma 89.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2HgI4\n_chemical_formula_sum 'Cu2 Hg1 I4'\n_cell_volume 242.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Hg Hg2 1 0.5 0.5 1.0 1.0\n I I3 1 0.1 0.63 0.73 1.0\n I I4 1 0.37 0.37 0.27 1.0\n I I5 1 0.63 0.1 0.73 1.0\n I I6 1 0.9 0.9 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 4.4\nHg 2 4.4 1 60\nI 1 2.6 3 39 2 144\nI 1 2.6 2 34 4 -119\nI 2 2.6 3 39 5 -123\nI 5 4.7 1 87 2 -86", + "mbid": "mb-log-kvrh-00958", + "atom_sequences": "Cu Cu Hg I I I I", + "atom_sequences_plusplus": "Cu Cu Hg I I I I 6.21 6.21 7.67 113 113 89", + "crystal_text_llm": "6.2 6.2 7.7\n113 113 89\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nHg\n0.50 0.50 1.00\nI\n0.10 0.63 0.73\nI\n0.37 0.37 0.27\nI\n0.63 0.10 0.73\nI\n0.90 0.90 0.27", + "slices": "Cu Cu Hg I I I I 0 3 o o o 0 6 - o o 0 4 o o o 0 5 o + o 1 5 o o o 1 4 o o o 1 6 o - o 1 3 + o o 2 4 o o + 2 3 o o o 2 5 o o o 2 6 o o + " + }, + { + "local_env": "I4/mmm\nSm (1a) [Sm]1[Ge@]23[Ge]4[Ag@]56[Ag@@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@@]23[Ge]([Ag@@]1%112)[Ge]1[Ag@]79[Ag@]451)[Ge]%10[Ge]68\nAg (2d) [Ag@]123[Sm@]45[Ge@]63[Ag]378[Sm@]91[Ge@]12[Ag@]24[Sm@]49[Ag]9%10%11[Sm@@]53[Ge@@]2%10[Ag]6719[Ge@@]84%11\nGe (2e) [Ag]1234[Sm@@]56[Ag@]71[Sm]186[Ag]697[Ge@@]72[Ag]236[Sm]345[Ge@]17[Sm]8923", + "composition": "Ag2Ge2Sm", + "cif_symmetrized": "data_Sm(AgGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm(AgGe)2\n_chemical_formula_sum 'Sm2 Ag4 Ge4'\n_cell_volume 205.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Sm(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 6.34\n_cell_angle_alpha 140.44\n_cell_angle_beta 140.44\n_cell_angle_gamma 57.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(AgGe)2\n_chemical_formula_sum 'Sm1 Ag2 Ge2'\n_cell_volume 102.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.25 0.75 0.5 1.0\n Ag Ag2 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.39 0.39 0.0 1.0\n Ge Ge4 1 0.61 0.61 0.0 1.0\n", + "zmatrix": "Sm\nAg 1 3.5\nAg 2 3.0 1 64\nGe 2 2.7 3 55 1 -107\nGe 4 2.4 2 126 3 -120", + "mbid": "mb-log-kvrh-00960", + "atom_sequences": "Sm Ag Ag Ge Ge", + "atom_sequences_plusplus": "Sm Ag Ag Ge Ge 6.34 6.34 6.34 140 140 57", + "crystal_text_llm": "6.3 6.3 6.3\n140 140 57\nSm\n0.00 0.00 0.00\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50\nGe\n0.39 0.39 0.00\nGe\n0.61 0.61 0.00", + "slices": "Sm Ag Ag Ge Ge 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 4 - - - 0 4 - o o 0 4 o - o 0 4 o o + 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 2 - o - 1 2 - + o 1 2 o o o 1 2 o + + 1 4 - o o 1 4 o o + 1 3 o o o 1 3 o + + 2 4 o - o 2 4 o o + 2 3 o o o 2 3 + o + 3 4 o o o " + }, + { + "local_env": "I4/mmm\nOs (1a) [Al]1[Al]2[Al]34[Al][Al]5[Al]61[Al]1[Os]725([Al]6[Al]37)[Al]41\nAl (2e) [Al]1[Os]23[Al][Os]456[Os]781[Al]19%104[Al]2[Os]289[Al]57[Os]6%102[Al]31", + "composition": "Al2Os", + "cif_symmetrized": "data_Al2Os\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Al2Os\n_chemical_formula_sum 'Al4 Os2'\n_cell_volume 84.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.0 0.0 0.34 1.0\n Os Os1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Al2Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 4.74\n_cell_angle_alpha 109.64\n_cell_angle_beta 109.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Os\n_chemical_formula_sum 'Al2 Os1'\n_cell_volume 42.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.34 0.34 0.68 1.0\n Al Al1 1 0.66 0.66 0.32 1.0\n Os Os2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Al\nAl 1 2.7\nOs 2 2.6 1 64", + "mbid": "mb-log-kvrh-00965", + "atom_sequences": "Al Al Os", + "atom_sequences_plusplus": "Al Al Os 3.18 3.18 4.74 109 109 90", + "crystal_text_llm": "3.2 3.2 4.7\n109 109 89\nAl\n0.34 0.34 0.68\nAl\n0.66 0.66 0.32\nOs\n0.00 0.00 0.00", + "slices": "Al Al Os 0 2 o o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 2 + + + " + }, + { + "local_env": "Pm-3m\nSn (1a) [Pd@@]123[Pd]456[Pd]783[Sn@@]34[Pd]491[Pd]123[Pd@]27[Pd@]31[Pd@]19[Pd@@]54[Pd@@]46[Pd@]82[Pd@@]314\nPd (3c) [Pd]1234[Pd]567[Sn@@]83[Pd]39%10[Sn@]%112[Pd@@]21[Pd@@]16[Sn@]67[Pd]78%10[Pd]8453[Pd]39%11[Sn@]21[Pd]6783", + "composition": "Pd3Sn", + "cif_symmetrized": "data_SnPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SnPd3\n_chemical_formula_sum 'Sn1 Pd3'\n_cell_volume 66.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SnPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPd3\n_chemical_formula_sum 'Sn1 Pd3'\n_cell_volume 66.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Sn\nPd 1 2.9\nPd 2 2.9 1 60\nPd 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-00966", + "atom_sequences": "Sn Pd Pd Pd", + "atom_sequences_plusplus": "Sn Pd Pd Pd 4.04 4.05 4.05 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSn\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50", + "slices": "Sn Pd Pd Pd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P4/nmm\nBi (2a) [Bi]1[U][Bi]2[U][Bi]3[Bi]2[Bi]([U]1)[U]3\nU (2c) [Te][U]([Bi]1[Bi][Bi][Bi]1)([Te])([Te])([Te])[Te]\nTe (2c) [U][Te][U]1([Te][U])([Te][U])[Te][U][Te]1", + "composition": "Bi2Te2U2", + "cif_symmetrized": "data_UBiTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UBiTe\n_chemical_formula_sum 'U2 Bi2 Te2'\n_cell_volume 178.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.72 1.0\n Bi Bi1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_UBiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBiTe\n_chemical_formula_sum 'U2 Bi2 Te2'\n_cell_volume 178.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.28 1.0\n U U1 1 0.75 0.75 0.72 1.0\n Bi Bi2 1 0.75 0.25 0.0 1.0\n Bi Bi3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "U\nU 1 5.0\nBi 1 3.4 2 108\nBi 3 3.1 1 63 2 -100\nTe 2 3.2 1 38 3 29\nTe 1 3.2 2 38 5 180", + "mbid": "mb-log-kvrh-00973", + "atom_sequences": "U U Bi Bi Te Te", + "atom_sequences_plusplus": "U U Bi Bi Te Te 4.42 4.42 9.14 90 90 90", + "crystal_text_llm": "4.4 4.4 9.1\n90 90 90\nU\n0.25 0.25 0.28\nU\n0.75 0.75 0.72\nBi\n0.75 0.25 0.00\nBi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", + "slices": "U U Bi Bi Te Te 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - o o 0 2 o o o 0 3 o - o 0 3 o o o 0 5 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o + 1 3 + o + 1 2 o o + 1 2 o + + 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nCu (2c) [O][Cu]([O])([O])[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nO (4f) [Na][Cu]O[Cu].[Na][Na]", + "composition": "Cu2Na2O4", + "cif_symmetrized": "data_NaCuO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.72\n_cell_length_b 10.94\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NaCuO2\n_chemical_formula_sum 'Na4 Cu4 O8'\n_cell_volume 220.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.29 0.25 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n O O2 8 0.0 0.11 0.51 1.0\n", + "cif_p1": "data_NaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 5.42\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 71.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCuO2\n_chemical_formula_sum 'Na2 Cu2 O4'\n_cell_volume 110.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.29 0.25 0.42 1.0\n Na Na1 1 0.71 0.75 0.58 1.0\n Cu Cu2 1 0.0 0.25 0.99 1.0\n Cu Cu3 1 1.0 0.75 0.01 1.0\n O O4 1 0.89 0.49 0.23 1.0\n O O5 1 0.11 0.51 0.77 1.0\n O O6 1 0.89 0.01 0.23 1.0\n O O7 1 0.11 0.99 0.77 1.0\n", + "zmatrix": "Na\nNa 1 3.4\nCu 1 3.1 2 75\nCu 2 3.1 1 75 3 180\nO 4 1.8 2 49 1 -34\nO 3 1.8 1 49 2 34\nO 1 2.5 5 64 4 129\nO 2 2.5 6 64 3 -129", + "mbid": "mb-log-kvrh-00977", + "atom_sequences": "Na Na Cu Cu O O O O", + "atom_sequences_plusplus": "Na Na Cu Cu O O O O 3.72 5.42 5.78 90 71 90", + "crystal_text_llm": "3.7 5.4 5.8\n90 71 90\nNa\n0.29 0.25 0.42\nNa\n0.71 0.75 0.58\nCu\n0.00 0.25 0.99\nCu\n1.00 0.75 0.01\nO\n0.89 0.49 0.23\nO\n0.11 0.51 0.77\nO\n0.89 0.01 0.23\nO\n0.11 0.99 0.77", + "slices": "Na Na Cu Cu O O O O 0 6 - o o 0 6 o o o 0 7 o - o 0 4 - o o 0 4 o o o 0 5 o o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 6 o + o 2 6 - o + 2 4 - o + 2 7 o - o 2 5 o o o 3 4 o o o 3 6 o + o 3 5 + o - 3 7 + o - " + }, + { + "local_env": "Pm-3m\nY (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Y]6784[Rh]421[Rh]396[Rh]%10574\nC (1b) [Rh]C1([Rh])[Rh][Rh][Rh][Rh]1\nRh (3c) [C][Rh][C]", + "composition": "CRh3Y", + "cif_symmetrized": "data_YRh3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YRh3C\n_chemical_formula_sum 'Y1 Rh3 C1'\n_cell_volume 73.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YRh3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRh3C\n_chemical_formula_sum 'Y1 Rh3 C1'\n_cell_volume 73.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nRh 1 3.0\nRh 2 3.0 1 60\nRh 2 3.0 1 60 3 -71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-00990", + "atom_sequences": "Y Rh Rh Rh C", + "atom_sequences_plusplus": "Y Rh Rh Rh C 4.19 4.19 4.19 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nY\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nC\n0.50 0.50 0.50", + "slices": "Y Rh Rh Rh C 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o o - 1 4 o o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o " + }, + { + "local_env": "Pmmm\nAg (1a) [O][Ag]([Ag])([Ag])([O])([O])[O]\nCu (1h) [O][Cu]([O])([O])[O]\nO (2r) [Cu]O[Cu].[Ag].[Ag]", + "composition": "AgCuO2", + "cif_symmetrized": "data_CuAgO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 2.88\n_cell_length_b 3.43\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural CuAgO2\n_chemical_formula_sum 'Cu1 Ag1 O2'\n_cell_volume 53.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.27 1.0\n", + "cif_p1": "data_CuAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 3.43\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAgO2\n_chemical_formula_sum 'Cu1 Ag1 O2'\n_cell_volume 53.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.27 1.0\n O O3 1 0.0 0.5 0.73 1.0\n", + "zmatrix": "Cu\nAg 1 3.5\nO 1 1.9 2 35\nO 1 1.9 3 82 2 -123", + "mbid": "mb-log-kvrh-00994", + "atom_sequences": "Cu Ag O O", + "atom_sequences_plusplus": "Cu Ag O O 2.88 3.43 5.44 90 90 90", + "crystal_text_llm": "2.9 3.4 5.4\n90 90 90\nCu\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.00 0.50 0.27\nO\n0.00 0.50 0.73", + "slices": "Cu Ag O O 0 2 o o o 0 2 + o o 0 3 o o o 0 3 + o o 1 3 o - - 1 3 o o - 1 2 o - o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nPa (1b) [O][Pa]([O])([O])([O])([O])[O]\nO (3c) [Pa]O[Pa]", + "composition": "AgO3Pa", + "cif_symmetrized": "data_PaAgO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PaAgO3\n_chemical_formula_sum 'Pa1 Ag1 O3'\n_cell_volume 82.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PaAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaAgO3\n_chemical_formula_sum 'Pa1 Ag1 O3'\n_cell_volume 82.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Pa\nAg 1 3.8\nO 1 2.2 2 55\nO 1 2.2 2 55 3 -120\nO 1 2.2 2 55 3 120", + "mbid": "mb-log-kvrh-01009", + "atom_sequences": "Pa Ag O O O", + "atom_sequences_plusplus": "Pa Ag O O O 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nPa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Pa Ag O O O 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P6_3/mcm\nHf (2b) I[Hf](I)I.I[Hf]I.I[Hf]\nI (6g) I[Hf]([Hf](I)(I)I)I", + "composition": "Hf2I6", + "cif_symmetrized": "data_HfI3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.82\n_cell_length_b 7.82\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural HfI3\n_chemical_formula_sum 'Hf2 I6'\n_cell_volume 343.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n I I1 6 0.0 0.31 0.25 1.0\n", + "cif_p1": "data_HfI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.82\n_cell_length_b 7.82\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfI3\n_chemical_formula_sum 'Hf2 I6'\n_cell_volume 343.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.0 0.0 0.5 1.0\n I I2 1 0.31 0.0 0.25 1.0\n I I3 1 0.69 0.0 0.75 1.0\n I I4 1 0.0 0.31 0.25 1.0\n I I5 1 0.31 0.31 0.75 1.0\n I I6 1 0.0 0.69 0.75 1.0\n I I7 1 0.69 0.69 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.2\nI 2 2.9 1 56\nI 3 4.4 2 99 1 180\nI 2 2.9 1 56 3 120\nI 2 2.9 5 88 3 88\nI 5 4.4 6 67 2 130\nI 6 4.4 5 67 3 75", + "mbid": "mb-log-kvrh-01040", + "atom_sequences": "Hf Hf I I I I I I", + "atom_sequences_plusplus": "Hf Hf I I I I I I 7.82 7.82 6.49 90 90 120", + "crystal_text_llm": "7.8 7.8 6.5\n90 90 119\nHf\n0.00 0.00 0.00\nHf\n0.00 0.00 0.50\nI\n0.31 0.00 0.25\nI\n0.69 0.00 0.75\nI\n0.00 0.31 0.25\nI\n0.31 0.31 0.75\nI\n0.00 0.69 0.75\nI\n0.69 0.69 0.25", + "slices": "Hf Hf I I I I I I 0 7 - - o 0 3 - o - 0 4 o o o 0 6 o - - 0 5 o o - 0 1 o o - 0 1 o o o 0 2 o o o 1 7 - - o 1 4 o o o 1 3 - o o 1 6 o - o 1 2 o o o 1 5 o o o " + }, + { + "local_env": "Cmmm\nNi (1d) [Er][B@]12[Ni][B@]34[Ni]1[Er][Ni@@]15[Ni]6723[Ni]([B@]16[Er])[B@@]57[Er]4\nNi (2g) [Er]12[Er]345[Ni@@]67[B@]85[B@@]51[Ni]19%108[B@@]82[B@@]41[Ni@@]13[B@@]%108[Er@@]71[B@]659.[Er]\nB (2h) [B][B]12[Ni]3B1[Ni]B23\nEr (2i) B12B3[Ni@]41B1B4[B@@]45[Er]6789[B@@]%102B2[Ni@@]%11%10[B@]17B%11[B@@]19[Ni@@]75[Ni@]54[B@]36[Ni@]35[B@@]82[Ni@]173\nB (4q) [B][B]12[Ni]3B2[Ni]1[Ni]3", + "composition": "B6Er2Ni3", + "cif_symmetrized": "data_Er2(NiB2)3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.68\n_cell_length_b 8.61\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Er2(NiB2)3\n_chemical_formula_sum 'Er4 Ni6 B12'\n_cell_volume 228.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.28 0.0 1.0\n Ni Ni1 4 0.23 0.0 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.5 1.0\n B B3 8 0.23 0.15 0.5 1.0\n B B4 4 0.11 0.5 0.5 1.0\n", + "cif_p1": "data_Er2(NiB2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 5.77\n_cell_length_c 5.77\n_cell_angle_alpha 96.5\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2(NiB2)3\n_chemical_formula_sum 'Er2 Ni3 B6'\n_cell_volume 114.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.0 0.72 0.28 1.0\n Er Er10 1 0.0 0.28 0.72 1.0\n Ni Ni6 1 0.0 0.77 0.77 1.0\n Ni Ni7 1 0.0 0.23 0.23 1.0\n Ni Ni8 1 0.5 0.0 0.0 1.0\n B B0 1 0.5 0.39 0.39 1.0\n B B1 1 0.5 0.61 0.61 1.0\n B B2 1 0.5 0.38 0.08 1.0\n B B3 1 0.5 0.62 0.92 1.0\n B B4 1 0.5 0.08 0.38 1.0\n B B5 1 0.5 0.92 0.62 1.0\n", + "zmatrix": "Er\nEr 1 3.9\nNi 1 2.8 2 47\nNi 1 2.8 2 47 3 180\nNi 4 2.5 1 121 2 -125\nB 4 2.1 2 65 1 64\nB 6 1.7 3 30 1 119\nB 6 1.7 4 67 5 53\nB 7 1.7 3 67 2 -78\nB 6 1.7 4 67 5 -53\nB 7 1.7 3 67 9 -107", + "mbid": "mb-log-kvrh-01042", + "atom_sequences": "Er Er Ni Ni Ni B B B B B B", + "atom_sequences_plusplus": "Er Er Ni Ni Ni B B B B B B 3.46 5.77 5.77 96 90 90", + "crystal_text_llm": "3.5 5.8 5.8\n96 90 90\nEr\n0.00 0.72 0.28\nEr\n0.00 0.28 0.72\nNi\n0.00 0.77 0.77\nNi\n0.00 0.23 0.23\nNi\n0.50 0.00 0.00\nB\n0.50 0.39 0.39\nB\n0.50 0.61 0.61\nB\n0.50 0.38 0.08\nB\n0.50 0.62 0.92\nB\n0.50 0.08 0.38\nB\n0.50 0.92 0.62", + "slices": "Er Er Ni Ni Ni B B B B B B 0 7 - o o 0 7 o o o 0 8 - o - 0 8 o o - 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 4 - + o 0 4 o + o 0 9 - + o 0 9 o + o 0 10 - o o 0 10 o o o 0 3 o o o 0 3 o + o 0 2 o o - 0 2 o o o 1 9 - o o 1 9 o o o 1 10 - - o 1 10 o - o 1 4 - o + 1 4 o o + 1 6 - o o 1 6 o o o 1 5 - o o 1 5 o o o 1 7 - o + 1 7 o o + 1 8 - o o 1 8 o o o 1 3 o o o 1 3 o o + 1 2 o - o 1 2 o o o 2 6 - o o 2 6 o o o 2 8 - o o 2 8 o o o 2 10 - o o 2 10 o o o 2 4 - + + 2 4 o + + 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 4 10 o - - 4 8 o - - 4 9 o o o 4 7 o o o 5 7 o o o 5 9 o o o 5 6 o o o 6 10 o o o 6 8 o o o 7 8 o o - 9 10 o - o " + }, + { + "local_env": "Cmmm\nCe (1a) [Si]12[Re@@]34[Re@@]52[Re@@]26[Re@]74[Si]3[Si@@]34[Re@]89[Si@]%101[Re@@]18[Si@]8%11[Ce]%123%10([Si@@]528)[Si@@]67[Si@]2%12[Re@]49[Re@]1%112\nRe (2i) [Ce]1234[Ce]567[Si]891[Re@]14[Re]4%10%11[Re@]%123[Si]325[Re@]26[Re]5%10%12[Re]6943[Re]31%11[Re@]78[Re]2563\nRe (2j) [Ce]1234[Ce]567[Si]891[Re@@]14[Re]4%10%11[Re@]%123[Si]325[Re@@]26[Re]5%10%12[Re]6943[Re]31%11[Re@]78[Re]2563\nSi (2j) [Ce]1234[Re]567[Re]891[Ce]1%102[Si]2%114[Ce]435[Re]357[Si]7682[Re]913[Ce]%10%11457", + "composition": "CeRe4Si2", + "cif_symmetrized": "data_Ce(Re2Si)2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.15\n_cell_length_b 14.0\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ce(Re2Si)2\n_chemical_formula_sum 'Ce2 Re8 Si4'\n_cell_volume 237.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Re Re1 4 0.0 0.19 0.5 1.0\n Re Re2 4 0.0 0.31 0.0 1.0\n Si Si3 4 0.0 0.41 0.5 1.0\n", + "cif_p1": "data_Ce(Re2Si)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.15\n_cell_length_c 7.3\n_cell_angle_alpha 106.52\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(Re2Si)2\n_chemical_formula_sum 'Ce1 Re4 Si2'\n_cell_volume 118.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce2 1 0.0 0.0 0.0 1.0\n Re Re3 1 0.5 0.81 0.63 1.0\n Re Re4 1 0.0 0.69 0.39 1.0\n Re Re5 1 0.5 0.19 0.37 1.0\n Re Re6 1 0.0 0.31 0.61 1.0\n Si Si0 1 0.5 0.59 0.17 1.0\n Si Si1 1 0.5 0.41 0.83 1.0\n", + "zmatrix": "Ce\nRe 1 5.3\nRe 2 2.6 1 34\nRe 2 2.7 3 66 1 -12\nRe 3 2.6 4 57 2 -82\nSi 4 2.5 3 55 1 74\nSi 2 2.5 5 55 4 -95", + "mbid": "mb-log-kvrh-01043", + "atom_sequences": "Ce Re Re Re Re Si Si", + "atom_sequences_plusplus": "Ce Re Re Re Re Si Si 4.08 4.15 7.3 106 90 90", + "crystal_text_llm": "4.1 4.2 7.3\n106 90 90\nCe\n0.00 0.00 0.00\nRe\n0.50 0.81 0.63\nRe\n0.00 0.69 0.39\nRe\n0.50 0.19 0.37\nRe\n0.00 0.31 0.61\nSi\n0.50 0.59 0.17\nSi\n0.50 0.41 0.83", + "slices": "Ce Re Re Re Re Si Si 0 6 - - - 0 6 - o - 0 6 o - - 0 6 o o - 0 1 - - - 0 1 o - - 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 4 o - - 0 4 o o - 0 2 o - o 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 o + o 1 6 o o o 1 6 o + o 2 5 - o o 2 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o 4 6 - o o 4 6 o o o 5 6 o o - " + }, + { + "local_env": "I4/mmm\nO (1a) [Rb]O[Rb].[Rb].[Rb].[Rb].[Rb]\nRb (2c) [O][Rb].[O].[I].[I].[I].[I]\nRb (2e) [O][Rb]\nI (2e) [Rb][Rb].[Rb][Rb].[Rb][Rb].[Rb]I.[Rb].[Rb]", + "composition": "I2ORb4", + "cif_symmetrized": "data_Rb4I2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 18.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb4I2O\n_chemical_formula_sum 'Rb8 I4 O2'\n_cell_volume 594.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.15 1.0\n Rb Rb1 4 0.0 0.5 0.0 1.0\n I I2 4 0.0 0.0 0.35 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Rb4I2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.11\n_cell_length_b 10.11\n_cell_length_c 10.11\n_cell_angle_alpha 147.52\n_cell_angle_beta 147.52\n_cell_angle_gamma 46.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb4I2O\n_chemical_formula_sum 'Rb4 I2 O1'\n_cell_volume 297.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.0 0.5 1.0\n Rb Rb1 1 0.15 0.15 0.0 1.0\n Rb Rb2 1 0.85 0.85 0.0 1.0\n Rb Rb3 1 0.0 0.5 0.5 1.0\n I I4 1 0.35 0.35 0.0 1.0\n I I5 1 0.65 0.65 0.0 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 3.9\nRb 2 13.1 1 134\nRb 2 3.9 1 61 3 -125\nI 2 3.9 1 134 4 125\nI 3 3.9 5 0 2 90\nO 2 2.7 4 46 1 55", + "mbid": "mb-log-kvrh-01048", + "atom_sequences": "Rb Rb Rb Rb I I O", + "atom_sequences_plusplus": "Rb Rb Rb Rb I I O 10.11 10.11 10.11 147 147 46", + "crystal_text_llm": "10.1 10.1 10.1\n147 147 46\nRb\n0.50 0.00 0.50\nRb\n0.15 0.15 0.00\nRb\n0.85 0.85 0.00\nRb\n0.00 0.50 0.50\nI\n0.35 0.35 0.00\nI\n0.65 0.65 0.00\nO\n0.00 0.00 0.00", + "slices": "Rb Rb Rb Rb I I O 0 6 o o o 0 6 + o + 0 4 o o + 0 4 o - o 0 5 o o + 0 5 o - o 1 6 o o o 1 4 o o o 1 5 o o + 1 5 o - o 1 5 - o o 1 5 - - - 2 6 + + o 2 4 + + + 2 4 + o o 2 4 o + o 2 4 o o - 2 5 o o o 3 6 o + + 3 6 o o o 3 4 o o + 3 4 - o o 3 5 o o + 3 5 - o o " + }, + { + "local_env": "Cm\nO (1a) [Bi]O[Bi].[Na][Na].[Na][Na]\nO (1a) [Na]O[Bi].[Na][Na].[Na].[Na]\nO (1a) [Na]O[Bi].[Na][Na].[Na].[Na]\nO (1a) [Na]O[Bi].[Na][Na].[Na][Na]\nO (1a) [Na]O[Bi].[Na][Na].[Na][Na]\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nNa (1a) [O][Na].[O].[O].[O]\nNa (1a) [O][Na].[O].[O].[O].[O]\nNa (1a) [O][Na].[O].[O].[O].[O]\nNa (1a) [O][Na].[O].[O].[O].[O]\nNa (1a) [O][Na].[O].[O].[O].[O]", + "composition": "BiNa5O5", + "cif_symmetrized": "data_Na5BiO5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.03\n_cell_length_b 4.6\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na5BiO5\n_chemical_formula_sum 'Na10 Bi2 O10'\n_cell_volume 318.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.18 0.5 0.86 1.0\n Na Na1 4 0.2 0.5 0.33 1.0\n Na Na2 2 0.0 0.0 0.5 1.0\n Bi Bi3 2 0.0 0.0 0.0 1.0\n O O4 4 0.14 0.0 0.84 1.0\n O O5 4 0.15 0.0 0.3 1.0\n O O6 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Na5BiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 5.97\n_cell_length_c 6.62\n_cell_angle_alpha 72.85\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5BiO5\n_chemical_formula_sum 'Na5 Bi1 O5'\n_cell_volume 159.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.67 0.65 0.88 1.0\n Na Na1 1 0.69 0.62 0.34 1.0\n Na Na2 1 0.3 0.41 0.69 1.0\n Na Na3 1 0.31 0.37 0.16 1.0\n Na Na4 1 0.99 0.01 0.52 1.0\n Bi Bi5 1 0.99 0.01 0.02 1.0\n O O6 1 0.13 0.74 0.85 1.0\n O O7 1 0.49 0.01 0.02 1.0\n O O8 1 0.14 0.71 0.32 1.0\n O O9 1 0.84 0.31 0.71 1.0\n O O10 1 0.86 0.29 0.18 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 1 3.1 2 56\nNa 2 3.1 3 69 1 180\nNa 2 3.2 4 66 3 75\nBi 5 3.3 4 59 2 -111\nO 1 2.3 3 49 2 125\nO 6 2.3 4 47 5 120\nO 2 2.4 4 51 3 -55\nO 3 2.4 5 41 1 -4\nO 6 2.1 5 42 4 51", + "mbid": "mb-log-kvrh-01049", + "atom_sequences": "Na Na Na Na Na Bi O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Bi O O O O O 4.6 5.97 6.62 72 90 67", + "crystal_text_llm": "4.6 6.0 6.6\n72 89 67\nNa\n0.67 0.65 0.88\nNa\n0.69 0.62 0.34\nNa\n0.30 0.41 0.69\nNa\n0.31 0.37 0.16\nNa\n0.99 0.01 0.52\nBi\n0.99 0.01 0.02\nO\n0.13 0.74 0.85\nO\n0.49 0.01 0.02\nO\n0.14 0.71 0.32\nO\n0.84 0.31 0.71\nO\n0.86 0.29 0.18", + "slices": "Na Na Na Na Na Bi O O O O O 0 9 o o o 0 6 o o o 0 6 + o o 0 7 o + + 0 10 o o + 1 9 o o o 1 7 o + o 1 8 o o o 1 8 + o o 1 10 o o o 2 9 - o o 2 9 o o o 2 7 o o + 2 8 o o o 2 6 o o o 3 7 o o o 3 10 - o o 3 10 o o o 3 6 o o - 3 8 o o o 4 10 o o o 4 9 o o o 4 8 + - o 4 6 + - o 5 7 o o o 5 7 + o o 5 9 o o - 5 10 o o o 5 6 + - - 5 8 + - o " + }, + { + "local_env": "Pm-3m\nP (1a) [Ca]P([Ca])([Ca])([Ca])[Ca].[Ca]\nCl (3c) Cl[Ca].[Ca].[Ca].[Ca]\nCa (3d) [P][Ca]Cl.[P].[Cl].[Cl].[Cl]", + "composition": "Ca3Cl3P", + "cif_symmetrized": "data_Ca3PCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3PCl3\n_chemical_formula_sum 'Ca3 P1 Cl3'\n_cell_volume 186.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.5 1.0\n P P1 1 0.0 0.0 0.0 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3PCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3PCl3\n_chemical_formula_sum 'Ca3 P1 Cl3'\n_cell_volume 186.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.0 0.5 0.0 1.0\n Ca Ca5 1 0.0 0.0 0.5 1.0\n Ca Ca6 1 0.5 0.0 0.0 1.0\n P P0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.5 0.5 0.0 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 1 4.0 2 60\nP 1 2.9 2 45 3 55\nCl 1 2.9 3 45 4 180\nCl 1 2.9 2 45 4 180\nCl 2 2.9 3 45 4 180", + "mbid": "mb-log-kvrh-01054", + "atom_sequences": "Ca Ca Ca P Cl Cl Cl", + "atom_sequences_plusplus": "Ca Ca Ca P Cl Cl Cl 5.71 5.71 5.71 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nCa\n0.00 0.50 0.00\nCa\n0.00 0.00 0.50\nCa\n0.50 0.00 0.00\nP\n0.00 0.00 0.00\nCl\n0.50 0.50 0.00\nCl\n0.00 0.50 0.50\nCl\n0.50 0.00 0.50", + "slices": "Ca Ca Ca P Cl Cl Cl 0 4 - o o 0 4 o o o 0 3 o o o 0 3 o + o 0 5 o o - 0 5 o o o 1 6 - o o 1 6 o o o 1 5 o - o 1 5 o o o 1 3 o o o 1 3 o o + 2 3 o o o 2 3 + o o 2 4 o - o 2 4 o o o 2 6 o o - 2 6 o o o " + }, + { + "local_env": "I4_1/a\nK (2a) [O][K].[O].[O].[O].[O].[O].[O].[O]\nTc (2b) [O][Tc]([O])([O])[O]\nO (8f) O=[Tc]", + "composition": "K2O8Tc2", + "cif_symmetrized": "data_KTcO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 13.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural KTcO4\n_chemical_formula_sum 'K4 Tc4 O16'\n_cell_volume 438.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.0 1.0\n Tc Tc1 4 0.0 0.0 0.5 1.0\n O O2 16 0.11 0.28 0.83 1.0\n", + "cif_p1": "data_KTcO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 7.72\n_cell_angle_alpha 112.01\n_cell_angle_beta 112.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTcO4\n_chemical_formula_sum 'K2 Tc2 O8'\n_cell_volume 219.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K8 1 0.38 0.12 0.75 1.0\n K K9 1 0.62 0.88 0.25 1.0\n Tc Tc10 1 0.88 0.62 0.75 1.0\n Tc Tc11 1 0.12 0.38 0.25 1.0\n O O0 1 0.91 0.33 0.6 1.0\n O O1 1 0.27 0.41 0.1 1.0\n O O2 1 0.83 0.19 0.1 1.0\n O O3 1 0.69 0.77 0.6 1.0\n O O4 1 0.31 0.23 0.4 1.0\n O O5 1 0.17 0.81 0.9 1.0\n O O6 1 0.73 0.59 0.9 1.0\n O O7 1 0.09 0.67 0.4 1.0\n", + "zmatrix": "K\nK 1 7.3\nTc 1 4.1 2 32\nTc 2 4.1 3 62 1 0\nO 3 1.7 1 75 4 -86\nO 4 1.7 2 39 5 -100\nO 5 3.5 6 51 2 -82\nO 3 1.7 5 111 2 17\nO 4 1.7 6 109 1 -7\nO 1 4.0 8 58 9 -109\nO 3 1.7 5 109 8 120\nO 4 1.7 6 109 9 121", + "mbid": "mb-log-kvrh-01058", + "atom_sequences": "K K Tc Tc O O O O O O O O", + "atom_sequences_plusplus": "K K Tc Tc O O O O O O O O 5.79 5.79 7.72 112 112 90", + "crystal_text_llm": "5.8 5.8 7.7\n112 112 90\nK\n0.38 0.12 0.75\nK\n0.62 0.88 0.25\nTc\n0.88 0.62 0.75\nTc\n0.12 0.38 0.25\nO\n0.91 0.33 0.60\nO\n0.27 0.41 0.10\nO\n0.83 0.19 0.10\nO\n0.69 0.77 0.60\nO\n0.31 0.23 0.40\nO\n0.17 0.81 0.90\nO\n0.73 0.59 0.90\nO\n0.09 0.67 0.40", + "slices": "K K Tc Tc O O O O O O O O 0 11 o - o 0 9 o - o 0 8 o o o 0 4 - o o 0 5 o o + 0 7 o - o 0 10 o o o 0 6 o o + 1 9 o o - 1 5 o o o 1 8 o + o 1 10 o o - 1 11 + o o 1 7 o o o 1 6 o + o 1 4 o + o 2 10 o o o 2 7 o o o 2 4 o o o 2 9 + o o 3 6 - o o 3 11 o o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "Pnma\nYb (4c) [H].[H].[H].[YbH6]\nH (4c) [YbH2][YbH2].[YbH].[YbH4]\nH (4c) [Yb].[YbH].[YbH].[YbH2].[YbH3]", + "composition": "H8Yb4", + "cif_symmetrized": "data_YbH2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.78\n_cell_length_b 3.54\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbH2\n_chemical_formula_sum 'Yb4 H8'\n_cell_volume 137.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.24 0.75 0.61 1.0\n H H1 4 0.03 0.25 0.82 1.0\n H H2 4 0.15 0.25 0.43 1.0\n", + "cif_p1": "data_YbH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 3.54\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbH2\n_chemical_formula_sum 'Yb4 H8'\n_cell_volume 137.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.24 0.25 0.11 1.0\n Yb Yb1 1 0.74 0.25 0.39 1.0\n Yb Yb2 1 0.26 0.75 0.61 1.0\n Yb Yb3 1 0.76 0.75 0.89 1.0\n H H4 1 0.85 0.25 0.07 1.0\n H H5 1 0.53 0.75 0.18 1.0\n H H6 1 0.03 0.75 0.32 1.0\n H H7 1 0.35 0.25 0.43 1.0\n H H8 1 0.65 0.75 0.57 1.0\n H H9 1 0.97 0.25 0.68 1.0\n H H10 1 0.47 0.25 0.82 1.0\n H H11 1 0.15 0.75 0.93 1.0\n", + "zmatrix": "Yb\nYb 1 3.4\nYb 2 3.6 1 65\nYb 3 3.4 2 65 1 180\nH 2 2.2 1 74 3 -147\nH 1 2.5 2 48 5 -74\nH 3 2.4 1 42 6 105\nH 3 2.2 1 31 2 -42\nH 2 2.2 4 31 3 42\nH 2 2.4 4 42 9 156\nH 4 2.5 3 48 9 -106\nH 3 2.2 11 68 4 -89", + "mbid": "mb-log-kvrh-01065", + "atom_sequences": "Yb Yb Yb Yb H H H H H H H H", + "atom_sequences_plusplus": "Yb Yb Yb Yb H H H H H H H H 5.78 3.54 6.71 90 90 90", + "crystal_text_llm": "5.8 3.5 6.7\n90 90 90\nYb\n0.24 0.25 0.11\nYb\n0.74 0.25 0.39\nYb\n0.26 0.75 0.61\nYb\n0.76 0.75 0.89\nH\n0.85 0.25 0.07\nH\n0.53 0.75 0.18\nH\n0.03 0.75 0.32\nH\n0.35 0.25 0.43\nH\n0.65 0.75 0.57\nH\n0.97 0.25 0.68\nH\n0.47 0.25 0.82\nH\n0.15 0.75 0.93", + "slices": "Yb Yb Yb Yb H H H H H H H H 0 11 o - - 0 11 o o - 0 6 o - o 0 6 o o o 0 4 - o o 0 5 o - o 0 5 o o o 0 10 o o - 0 7 o o o 1 5 o - o 1 5 o o o 1 8 o - o 1 8 o o o 1 7 o o o 1 6 + - o 1 6 + o o 1 4 o o o 1 9 o o o 2 9 - o o 2 9 - + o 2 6 o o o 2 11 o o o 2 7 o o o 2 7 o + o 2 10 o o o 2 10 o + o 2 8 o o o 3 10 o o o 3 10 o + o 3 8 o o o 3 5 o o + 3 9 o o o 3 9 o + o 3 4 o o + 3 4 o + + 3 11 + o o 4 5 o - o 4 5 o o o 4 10 o o - 4 11 + - - 4 11 + o - 4 6 + - o 4 6 + o o 4 9 o o - 5 10 o o - 5 10 o + - 5 7 o o o 5 7 o + o 5 11 o o - 5 6 o o o 5 6 + o o 5 8 o o o 6 9 - o o 6 9 - + o 6 8 - o o 6 7 o o o 6 7 o + o 6 11 o o - 7 9 - o o 7 8 o - o 7 8 o o o 7 10 o o o 8 10 o o o 8 10 o + o 8 9 o o o 8 9 o + o 9 10 o o o 9 10 + o o 9 11 + - o 9 11 + o o 10 11 o - o 10 11 o o o " + }, + { + "local_env": "P4_2/mnm\nLi (4f) [Li][O].[O].[O].[O]\nCu (4f) [O][Cu]([O])([O])[O]\nO (4g) [Cu]O[Cu].[Li][Li].[Li][Li]\nO (8i) [Li]O[Cu].[Li][Li].[Li]\nLi (8i) [Li][O].[O].[O].[O]", + "composition": "Cu4Li12O12", + "cif_symmetrized": "data_Li3CuO3\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 8.8\n_cell_length_b 8.8\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural Li3CuO3\n_chemical_formula_sum 'Li12 Cu4 O12'\n_cell_volume 280.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.1 0.36 0.5 1.0\n Li Li1 4 0.17 0.17 0.0 1.0\n Cu Cu2 4 0.11 0.89 0.5 1.0\n O O3 8 0.11 0.68 0.5 1.0\n O O4 4 0.1 0.1 0.5 1.0\n", + "cif_p1": "data_Li3CuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 8.8\n_cell_length_c 8.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3CuO3\n_chemical_formula_sum 'Li12 Cu4 O12'\n_cell_volume 280.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.67 0.33 1.0\n Li Li1 1 0.0 0.83 0.83 1.0\n Li Li2 1 0.5 0.33 0.67 1.0\n Li Li3 1 0.0 0.17 0.17 1.0\n Li Li4 1 0.0 0.6 0.14 1.0\n Li Li5 1 0.5 0.36 0.1 1.0\n Li Li6 1 0.5 0.64 0.9 1.0\n Li Li7 1 0.0 0.4 0.86 1.0\n Li Li8 1 0.5 0.1 0.36 1.0\n Li Li9 1 0.5 0.9 0.64 1.0\n Li Li10 1 0.0 0.14 0.6 1.0\n Li Li11 1 0.0 0.86 0.4 1.0\n Cu Cu24 1 0.0 0.61 0.61 1.0\n Cu Cu25 1 0.5 0.89 0.11 1.0\n Cu Cu26 1 0.5 0.11 0.89 1.0\n Cu Cu27 1 0.0 0.39 0.39 1.0\n O O12 1 0.0 0.4 0.6 1.0\n O O13 1 0.5 0.9 0.9 1.0\n O O14 1 0.0 0.6 0.4 1.0\n O O15 1 0.5 0.1 0.1 1.0\n O O16 1 0.0 0.18 0.39 1.0\n O O17 1 0.5 0.11 0.68 1.0\n O O18 1 0.5 0.89 0.32 1.0\n O O19 1 0.0 0.82 0.61 1.0\n O O20 1 0.5 0.68 0.11 1.0\n O O21 1 0.5 0.32 0.89 1.0\n O O22 1 0.0 0.39 0.18 1.0\n O O23 1 0.0 0.61 0.82 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nLi 1 4.1 2 66\nLi 1 5.0 3 66 2 -133\nLi 1 2.5 4 50 3 -148\nLi 4 2.5 5 47 1 -58\nLi 2 2.5 3 38 1 -122\nLi 3 2.5 7 55 2 -68\nLi 4 2.5 6 77 3 -40\nLi 2 2.5 7 77 1 -40\nLi 3 2.5 9 55 8 12\nLi 1 2.5 10 55 5 12\nCu 2 2.7 8 48 12 0\nCu 1 2.7 5 71 12 -74\nCu 3 2.7 11 71 8 74\nCu 4 2.7 13 0 5 90\nO 16 1.9 13 42 3 41\nO 2 2.0 7 58 10 -61\nO 16 1.9 13 42 1 -41\nO 4 2.0 6 58 9 -61\nO 16 1.8 11 41 9 45\nO 15 1.8 11 36 3 -64\nO 14 1.8 12 36 1 -64\nO 13 1.8 12 41 10 45\nO 14 1.8 5 36 1 64\nO 15 1.8 8 36 3 64\nO 16 1.8 5 41 6 -45\nO 13 1.8 8 41 7 -45", + "mbid": "mb-log-kvrh-01080", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Cu Cu Cu Cu O O O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Cu Cu Cu Cu O O O O O O O O O O O O 3.63 8.8 8.8 90 90 90", + "crystal_text_llm": "3.6 8.8 8.8\n90 90 90\nLi\n0.50 0.67 0.33\nLi\n0.00 0.83 0.83\nLi\n0.50 0.33 0.67\nLi\n0.00 0.17 0.17\nLi\n0.00 0.60 0.14\nLi\n0.50 0.36 0.10\nLi\n0.50 0.64 0.90\nLi\n0.00 0.40 0.86\nLi\n0.50 0.10 0.36\nLi\n0.50 0.90 0.64\nLi\n0.00 0.14 0.60\nLi\n0.00 0.86 0.40\nCu\n0.00 0.61 0.61\nCu\n0.50 0.89 0.11\nCu\n0.50 0.11 0.89\nCu\n0.00 0.39 0.39\nO\n0.00 0.40 0.60\nO\n0.50 0.90 0.90\nO\n0.00 0.60 0.40\nO\n0.50 0.10 0.10\nO\n0.00 0.18 0.39\nO\n0.50 0.11 0.68\nO\n0.50 0.89 0.32\nO\n0.00 0.82 0.61\nO\n0.50 0.68 0.11\nO\n0.50 0.32 0.89\nO\n0.00 0.39 0.18\nO\n0.00 0.61 0.82", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Cu Cu Cu Cu O O O O O O O O O O O O 0 18 o o o 0 18 + o o 0 24 o o o 0 22 o o o 1 17 - o o 1 17 o o o 1 27 o o o 1 23 o o o 2 16 o o o 2 16 + o o 2 25 o o o 2 21 o o o 3 19 - o o 3 19 o o o 3 26 o o o 3 20 o o o 4 24 - o o 4 24 o o o 4 26 o o o 4 18 o o o 5 26 o o o 5 26 + o o 5 19 o o o 5 25 o o - 6 27 o o o 6 27 + o o 6 24 o o + 6 17 o o o 7 25 - o o 7 25 o o o 7 16 o o o 7 27 o o o 8 20 o o o 8 20 + o o 8 19 o o o 8 22 o - o 9 23 o o o 9 23 + o o 9 21 o + o 9 17 o o o 10 21 - o o 10 21 o o o 10 16 o o o 10 20 o o o 11 22 - o o 11 22 o o o 11 23 o o o 11 18 o o o 12 16 o o o 12 18 o o o 12 27 o o o 12 23 o o o 13 24 o o o 13 19 o + o 13 17 o o - 13 22 o o o 14 21 o o o 14 19 o o + 14 17 o - o 14 25 o o o 15 20 o o o 15 26 o o o 15 16 o o o 15 18 o o o " + }, + { + "local_env": "P4/nmm\nGe (2a) [Zr]12[Zr]3[Ge]4[Ge@]56[Ge]1[Zr]([Ge]36)[Zr]4[Ge]25\nS (2c) S1[Zr]234S[Zr@@]56[Zr@@]71[S]145[Zr@@]7(S2)[Zr@]61S3\nZr (2c) [S][Zr]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", + "composition": "Ge2S2Zr2", + "cif_symmetrized": "data_ZrGeS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrGeS\n_chemical_formula_sum 'Zr2 Ge2 S2'\n_cell_volume 108.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.73 1.0\n Ge Ge1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_ZrGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeS\n_chemical_formula_sum 'Zr2 Ge2 S2'\n_cell_volume 108.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.75 0.75 0.73 1.0\n Zr Zr5 1 0.25 0.25 0.27 1.0\n Ge Ge2 1 0.25 0.75 0.0 1.0\n Ge Ge3 1 0.75 0.25 0.0 1.0\n S S0 1 0.75 0.75 0.38 1.0\n S S1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Zr\nZr 1 4.5\nGe 2 2.9 1 112\nGe 3 2.6 2 63 1 102\nS 2 2.7 1 37 3 29\nS 1 2.7 2 37 5 -180", + "mbid": "mb-log-kvrh-01086", + "atom_sequences": "Zr Zr Ge Ge S S", + "atom_sequences_plusplus": "Zr Zr Ge Ge S S 3.66 3.66 8.11 90 90 90", + "crystal_text_llm": "3.7 3.7 8.1\n90 90 90\nZr\n0.75 0.75 0.73\nZr\n0.25 0.25 0.27\nGe\n0.25 0.75 0.00\nGe\n0.75 0.25 0.00\nS\n0.75 0.75 0.38\nS\n0.25 0.25 0.62", + "slices": "Zr Zr Ge Ge S S 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "Pnma\nSr (4c) [Sn]1[Pt]2[Sr][Sn]3[Pt]([Sn]2)[Sn][Pt@@]24[Sn][Pt]1[Sr][Sn]2[Pt]3[Sr]4\nSn (4c) [Sr]1[Pt@]23[Sr][Pt@@]41[Sn@@]13[Pt]3([Sr]2)([Sr]4)[Sr][Pt]1[Sr]3\nPt (4c) [Sr]1[Sn][Pt]2345[Sn]1[Sr][Sn]4[Sr][Sn@@]5([Sr]2)[Sr]3", + "composition": "Pt4Sn4Sr4", + "cif_symmetrized": "data_SrSnPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.73\n_cell_length_b 4.77\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrSnPt\n_chemical_formula_sum 'Sr4 Sn4 Pt4'\n_cell_volume 299.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.02 0.25 0.32 1.0\n Sn Sn1 4 0.16 0.25 0.93 1.0\n Pt Pt2 4 0.2 0.75 0.11 1.0\n", + "cif_p1": "data_SrSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 7.73\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSnPt\n_chemical_formula_sum 'Sr4 Sn4 Pt4'\n_cell_volume 299.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.75 0.98 0.32 1.0\n Sr Sr1 1 0.25 0.02 0.68 1.0\n Sr Sr2 1 0.75 0.48 0.18 1.0\n Sr Sr3 1 0.25 0.52 0.82 1.0\n Sn Sn4 1 0.75 0.34 0.57 1.0\n Sn Sn5 1 0.25 0.16 0.07 1.0\n Sn Sn6 1 0.25 0.66 0.43 1.0\n Sn Sn7 1 0.75 0.84 0.93 1.0\n Pt Pt8 1 0.25 0.8 0.11 1.0\n Pt Pt9 1 0.25 0.3 0.39 1.0\n Pt Pt10 1 0.75 0.7 0.61 1.0\n Pt Pt11 1 0.75 0.2 0.89 1.0\n", + "zmatrix": "Sr\nSr 1 8.4\nSr 1 4.0 2 41\nSr 2 4.0 3 67 1 0\nSn 3 3.4 4 33 2 -54\nSn 3 3.5 5 90 2 -7\nSn 4 3.4 3 33 1 54\nSn 4 3.5 5 88 7 -91\nPt 7 2.8 1 61 3 -74\nPt 6 2.8 5 29 7 -48\nPt 8 2.8 7 29 5 48\nPt 5 2.8 2 61 4 74", + "mbid": "mb-log-kvrh-01093", + "atom_sequences": "Sr Sr Sr Sr Sn Sn Sn Sn Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sn Sn Sn Sn Pt Pt Pt Pt 4.77 7.73 8.11 90 90 90", + "crystal_text_llm": "4.8 7.7 8.1\n90 90 90\nSr\n0.75 0.98 0.32\nSr\n0.25 0.02 0.68\nSr\n0.75 0.48 0.18\nSr\n0.25 0.52 0.82\nSn\n0.75 0.34 0.57\nSn\n0.25 0.16 0.07\nSn\n0.25 0.66 0.43\nSn\n0.75 0.84 0.93\nPt\n0.25 0.80 0.11\nPt\n0.25 0.30 0.39\nPt\n0.75 0.70 0.61\nPt\n0.75 0.20 0.89", + "slices": "Sr Sr Sr Sr Sn Sn Sn Sn Pt Pt Pt Pt 0 8 o o o 0 8 + o o 0 6 o o o 0 6 + o o 0 5 o + o 0 5 + + o 0 9 o + o 0 9 + + o 0 1 o + o 0 1 + + o 0 2 o o o 0 2 o + o 0 7 o o - 0 10 o o o 0 11 o + - 0 4 o + o 1 10 - - o 1 10 o - o 1 7 - - o 1 7 o - o 1 4 - o o 1 4 o o o 1 11 - o o 1 11 o o o 1 6 o - o 1 8 o - + 1 3 o - o 1 3 o o o 1 9 o o o 1 5 o o + 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 + o o 2 3 o o - 2 3 + o - 2 6 o o o 2 6 + o o 2 11 o o - 2 4 o o o 2 7 o o - 2 10 o o o 3 4 - o o 3 4 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 9 o o o 3 5 o o + 3 6 o o o 3 8 o o + 4 9 o o o 4 9 + o o 4 11 o o o 4 10 o o o 5 11 - o - 5 11 o o - 5 8 o - o 5 9 o o o 6 10 - o o 6 10 o o o 6 9 o o o 6 8 o o o 7 8 o o + 7 8 + o + 7 10 o o o 7 11 o + o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Zr]1[Zr]2[Zr]3C42[Zr]1[Zr]4[Zr]3\nIn (2d) [In]1[Zr@]23[In][Zr@@]41[Zr]156[Zr]784[In][Zr@]2([Zr]3([In]1)([In]5)[In]68)[In]7\nZr (4f) [C][Zr]([In])([In])([In])([C])[C]", + "composition": "C2In2Zr4", + "cif_symmetrized": "data_Zr2InC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 15.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zr2InC\n_chemical_formula_sum 'Zr4 In2 C2'\n_cell_volume 149.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.08 1.0\n In In1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 15.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2InC\n_chemical_formula_sum 'Zr4 In2 C2'\n_cell_volume 149.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.33 0.67 0.08 1.0\n Zr Zr3 1 0.33 0.67 0.42 1.0\n Zr Zr4 1 0.67 0.33 0.58 1.0\n Zr Zr5 1 0.67 0.33 0.92 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 5.1\nZr 2 3.2 1 142\nZr 3 5.1 2 142 1 180\nIn 4 3.2 3 38 2 0\nIn 1 3.2 2 38 3 0\nC 1 2.3 6 100 2 -132\nC 2 2.3 3 47 5 -90", + "mbid": "mb-log-kvrh-01095", + "atom_sequences": "Zr Zr Zr Zr In In C C", + "atom_sequences_plusplus": "Zr Zr Zr Zr In In C C 3.37 3.37 15.12 90 90 120", + "crystal_text_llm": "3.4 3.4 15.1\n90 90 120\nZr\n0.33 0.67 0.08\nZr\n0.33 0.67 0.42\nZr\n0.67 0.33 0.58\nZr\n0.67 0.33 0.92\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Zr In In C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "I4/mmm\nEr (1a) [Si]12[Si]3[Ru]456[Ru]783[Er]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Er][Ru]12([Er])([Si][Er][Si]1)[Si][Er][Si]2\nSi (2e) [Er]1[Ru]234[Ru]561[Si]172[Ru]284[Er@@]43[Si@@]37[Er@@]75[Ru]612[Er]8437", + "composition": "ErRu2Si2", + "cif_symmetrized": "data_Er(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 9.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(SiRu)2\n_chemical_formula_sum 'Er2 Si4 Ru4'\n_cell_volume 166.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Er(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.6\n_cell_angle_alpha 111.92\n_cell_angle_beta 111.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(SiRu)2\n_chemical_formula_sum 'Er1 Si2 Ru2'\n_cell_volume 83.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Er\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 -180", + "mbid": "mb-log-kvrh-01097", + "atom_sequences": "Er Si Si Ru Ru", + "atom_sequences_plusplus": "Er Si Si Ru Ru 4.18 4.18 5.6 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 90\nEr\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Er Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/mmm\nRu (1a) [Ga][Ga][Ru]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (2e) [Ga]1[U]234[U]561([Ga]2)[Ga][U]127([Ga]5)[Ga]6[U]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nU (2g) [Ga][U]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nGa (2h) [Ga]1[U]23[Ga][U]451[Ga][U]16([Ga]4)[Ga]5[U]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nGa (4i) [Ga]1[U]2345[U]671([Ga]2)[Ga][Ru]17([Ga]6)[Ga]2[Ru]5([Ga]3)([Ga]4)[Ga]12", + "composition": "Ga8RuU2", + "cif_symmetrized": "data_U2Ga8Ru\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 11.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum 'U2 Ga8 Ru1'\n_cell_volume 203.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.0 0.31 1.0\n Ga Ga1 4 0.0 0.5 0.12 1.0\n Ga Ga2 2 0.0 0.5 0.5 1.0\n Ga Ga3 2 0.5 0.5 0.31 1.0\n Ru Ru4 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2Ga8Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 11.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ga8Ru\n_chemical_formula_sum 'U2 Ga8 Ru1'\n_cell_volume 203.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U9 1 0.0 0.0 0.69 1.0\n U U10 1 0.0 0.0 0.31 1.0\n Ga Ga0 1 0.0 0.5 0.5 1.0\n Ga Ga1 1 0.5 0.0 0.5 1.0\n Ga Ga2 1 0.5 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.5 0.31 1.0\n Ga Ga4 1 0.0 0.5 0.88 1.0\n Ga Ga5 1 0.5 0.0 0.88 1.0\n Ga Ga6 1 0.0 0.5 0.12 1.0\n Ga Ga7 1 0.5 0.0 0.12 1.0\n Ru Ru8 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "U\nU 1 4.2\nGa 1 3.0 2 46\nGa 1 3.0 2 46 3 -90\nGa 3 3.0 4 60 1 72\nGa 3 3.0 4 60 2 -72\nGa 1 3.0 5 59 3 -108\nGa 1 3.0 5 59 7 -73\nGa 2 3.0 6 59 3 108\nGa 2 3.0 6 59 9 73\nRu 9 2.5 10 53 2 -95", + "mbid": "mb-log-kvrh-01101", + "atom_sequences": "U U Ga Ga Ga Ga Ga Ga Ga Ga Ru", + "atom_sequences_plusplus": "U U Ga Ga Ga Ga Ga Ga Ga Ga Ru 4.3 4.3 11.02 90 90 90", + "crystal_text_llm": "4.3 4.3 11.0\n90 90 90\nU\n0.00 0.00 0.69\nU\n0.00 0.00 0.31\nGa\n0.00 0.50 0.50\nGa\n0.50 0.00 0.50\nGa\n0.50 0.50 0.69\nGa\n0.50 0.50 0.31\nGa\n0.00 0.50 0.88\nGa\n0.50 0.00 0.88\nGa\n0.00 0.50 0.12\nGa\n0.50 0.00 0.12\nRu\n0.00 0.00 0.00", + "slices": "U U Ga Ga Ga Ga Ga Ga Ga Ga Ru 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 7 - o o 0 7 o o o 0 2 o - o 0 2 o o o 0 6 o - o 0 6 o o o 0 10 o o + 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 9 - o o 1 9 o o o 1 3 - o o 1 3 o o o 1 8 o - o 1 8 o o o 1 2 o - o 1 2 o o o 1 10 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 - o o 2 4 o o o 3 5 o - o 3 5 o o o 3 4 o - o 3 4 o o o 4 6 o o o 4 6 + o o 4 7 o o o 4 7 o + o 5 8 o o o 5 8 + o o 5 9 o o o 5 9 o + o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o 6 10 o o + 6 10 o + + 6 8 o o + 7 10 o o + 7 10 + o + 7 9 o o + 8 9 - o o 8 9 - + o 8 9 o o o 8 9 o + o 8 10 o o o 8 10 o + o 9 10 o o o 9 10 + o o " + }, + { + "local_env": "P6_3/m\nU (2c) Br[U](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[U](Br)(Br)Br.Br[U](Br)(Br)Br.Br[U]", + "composition": "Br6U2", + "cif_symmetrized": "data_UBr3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.04\n_cell_length_b 8.04\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural UBr3\n_chemical_formula_sum 'U2 Br6'\n_cell_volume 247.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.25 1.0\n Br Br1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_UBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.04\n_cell_length_b 8.04\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBr3\n_chemical_formula_sum 'U2 Br6'\n_cell_volume 247.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U6 1 0.67 0.33 0.75 1.0\n U U7 1 0.33 0.67 0.25 1.0\n Br Br0 1 0.61 0.7 0.75 1.0\n Br Br1 1 0.91 0.61 0.25 1.0\n Br Br2 1 0.39 0.3 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.3 0.91 0.75 1.0\n Br Br5 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "U\nU 1 5.1\nBr 2 3.1 1 35\nBr 1 3.1 3 70 2 80\nBr 1 3.1 2 35 3 -180\nBr 2 3.1 5 70 3 -80\nBr 2 3.1 3 74 6 78\nBr 1 3.1 5 74 4 -78", + "mbid": "mb-log-kvrh-01132", + "atom_sequences": "U U Br Br Br Br Br Br", + "atom_sequences_plusplus": "U U Br Br Br Br Br Br 8.04 8.04 4.41 90 90 120", + "crystal_text_llm": "8.0 8.0 4.4\n90 90 119\nU\n0.67 0.33 0.75\nU\n0.33 0.67 0.25\nBr\n0.61 0.70 0.75\nBr\n0.91 0.61 0.25\nBr\n0.39 0.30 0.25\nBr\n0.09 0.39 0.75\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", + "slices": "U U Br Br Br Br Br Br 0 4 o o o 0 4 o o + 0 6 o - o 0 2 o o o 0 7 o o o 0 7 o o + 0 3 o o o 0 3 o o + 0 5 + o o 1 5 o o - 1 5 o o o 1 3 - o o 1 6 o o - 1 6 o o o 1 4 o o o 1 2 o o - 1 2 o o o 1 7 o + o 2 4 o o o 2 4 o o + 2 5 o o o 2 7 o + o 2 7 o + + 2 6 o o o 2 3 o o o 2 3 o o + 3 4 o o o 3 5 + o - 3 5 + o o 3 7 o o o 3 6 + o - 3 6 + o o 4 5 o o - 4 5 o o o 4 6 o - - 4 6 o - o 4 7 o o o 5 7 - o o 5 7 - o + 5 6 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "P2_1/c\nO (4e) [Bi]O[Bi].[Bi].[Bi]\nO (4e) [Bi]O[Bi]1O[Bi]O1\nO (4e) [Bi]O[Bi]1O[Bi]O[Bi]O1\nBi (4e) [O][Bi]([O])[O].[O].[O]\nBi (4e) [O][Bi]([O])[O].[O].[O].[O]", + "composition": "Bi8O12", + "cif_symmetrized": "data_Bi2O3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.93\n_cell_length_b 8.28\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 341.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.04 0.04 0.78 1.0\n Bi Bi1 4 0.48 0.68 0.13 1.0\n O O2 4 0.22 0.7 0.29 1.0\n O O3 4 0.24 0.05 0.12 1.0\n O O4 4 0.27 0.03 0.51 1.0\n", + "cif_p1": "data_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 7.6\n_cell_length_c 8.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi8 O12'\n_cell_volume 341.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi12 1 0.24 0.28 0.46 1.0\n Bi Bi13 1 0.26 0.22 0.96 1.0\n Bi Bi14 1 0.76 0.72 0.54 1.0\n Bi Bi15 1 0.74 0.78 0.04 1.0\n Bi Bi16 1 0.34 0.87 0.32 1.0\n Bi Bi17 1 0.16 0.63 0.82 1.0\n Bi Bi18 1 0.66 0.13 0.68 1.0\n Bi Bi19 1 0.84 0.37 0.18 1.0\n O O0 1 0.74 0.01 0.47 1.0\n O O1 1 0.76 0.49 0.97 1.0\n O O2 1 0.26 0.99 0.53 1.0\n O O3 1 0.24 0.51 0.03 1.0\n O O4 1 0.39 0.62 0.45 1.0\n O O5 1 0.11 0.88 0.95 1.0\n O O6 1 0.61 0.38 0.55 1.0\n O O7 1 0.89 0.12 0.05 1.0\n O O8 1 0.93 0.71 0.3 1.0\n O O9 1 0.57 0.79 0.8 1.0\n O O10 1 0.07 0.29 0.7 1.0\n O O11 1 0.43 0.21 0.2 1.0\n", + "zmatrix": "Bi\nBi 1 4.2\nBi 1 3.6 2 82\nBi 3 4.2 1 82 2 -180\nBi 4 3.5 3 55 1 78\nBi 2 3.6 3 52 1 -90\nBi 2 3.5 1 55 3 -78\nBi 4 3.6 1 52 3 90\nO 7 2.2 8 49 1 122\nO 2 2.8 7 65 3 -57\nO 5 2.2 6 49 3 -122\nO 4 2.8 5 65 1 57\nO 3 2.2 5 36 1 -12\nO 6 2.3 11 75 13 169\nO 1 2.2 7 36 3 12\nO 8 2.3 9 75 15 -169\nO 3 2.3 4 33 8 43\nO 6 2.3 3 35 13 -156\nO 1 2.3 2 33 6 -43\nO 8 2.3 1 35 15 156", + "mbid": "mb-log-kvrh-01140", + "atom_sequences": "Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O 5.93 7.6 8.28 90 90 113", + "crystal_text_llm": "5.9 7.6 8.3\n90 90 113\nBi\n0.24 0.28 0.46\nBi\n0.26 0.22 0.96\nBi\n0.76 0.72 0.54\nBi\n0.74 0.78 0.04\nBi\n0.34 0.87 0.32\nBi\n0.16 0.63 0.82\nBi\n0.66 0.13 0.68\nBi\n0.84 0.37 0.18\nO\n0.74 0.01 0.47\nO\n0.76 0.49 0.97\nO\n0.26 0.99 0.53\nO\n0.24 0.51 0.03\nO\n0.39 0.62 0.45\nO\n0.11 0.88 0.95\nO\n0.61 0.38 0.55\nO\n0.89 0.12 0.05\nO\n0.93 0.71 0.30\nO\n0.57 0.79 0.80\nO\n0.07 0.29 0.70\nO\n0.43 0.21 0.20", + "slices": "Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O 0 12 o o o 0 18 o o o 0 19 o o o 0 10 o - o 0 14 o o o 1 15 - o + 1 18 o o o 1 11 o o + 1 13 o - o 1 19 o o + 2 12 o o o 2 8 o + o 2 17 o o o 2 16 o o o 2 14 o o o 3 17 o o - 3 15 o + o 3 9 o o - 3 16 o o o 3 13 + o - 4 16 - o o 4 19 o + o 4 10 o o o 4 12 o o o 4 8 o + o 5 9 - o o 5 13 o o o 5 18 o o o 5 11 o o + 5 17 o o o 6 10 o - o 6 14 o o o 6 8 o o o 6 17 o - o 6 18 + o o 7 19 o o o 7 9 o o - 7 16 o o o 7 15 o o o 7 11 + o o " + }, + { + "local_env": "Pna2_1\nN (4a) [Mg][N]([Si])([Si])[Mg]\nN (4a) [Mg][N]([Si])([Si])[Mg]\nMg (4a) [N][Mg][N].[N].[N]\nSi (4a) [N][Si]([N])([N])[N]", + "composition": "Mg4N8Si4", + "cif_symmetrized": "data_MgSiN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.31\n_cell_length_b 6.5\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural MgSiN2\n_chemical_formula_sum 'Mg4 Si4 N8'\n_cell_volume 173.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.08 0.62 0.99 1.0\n Si Si1 4 0.07 0.13 0.0 1.0\n N N2 4 0.05 0.1 0.35 1.0\n N N3 4 0.11 0.66 0.41 1.0\n", + "cif_p1": "data_MgSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.31\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiN2\n_chemical_formula_sum 'Mg4 Si4 N8'\n_cell_volume 173.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.99 0.58 0.88 1.0\n Mg Mg9 1 0.49 0.92 0.38 1.0\n Mg Mg10 1 0.49 0.42 0.12 1.0\n Mg Mg11 1 0.99 0.08 0.62 1.0\n Si Si12 1 0.0 0.07 0.13 1.0\n Si Si13 1 0.5 0.93 0.87 1.0\n Si Si14 1 0.5 0.43 0.63 1.0\n Si Si15 1 0.0 0.57 0.37 1.0\n N N0 1 0.41 0.61 0.84 1.0\n N N1 1 0.91 0.39 0.16 1.0\n N N2 1 0.91 0.89 0.34 1.0\n N N3 1 0.41 0.11 0.66 1.0\n N N4 1 0.35 0.55 0.4 1.0\n N N5 1 0.35 0.05 0.1 1.0\n N N6 1 0.85 0.95 0.9 1.0\n N N7 1 0.85 0.45 0.6 1.0\n", + "zmatrix": "Mg\nMg 1 4.5\nMg 2 3.1 1 93\nMg 1 3.1 3 53 2 180\nSi 3 3.1 2 120 4 102\nSi 1 3.1 2 46 4 -138\nSi 2 3.0 1 43 4 46\nSi 3 3.1 2 59 7 70\nN 7 1.8 6 29 1 100\nN 3 2.1 4 49 7 134\nN 2 2.1 10 50 3 -167\nN 7 1.8 4 68 9 -102\nN 7 1.7 8 28 2 -41\nN 5 1.8 3 41 13 -128\nN 6 1.8 1 41 9 178\nN 7 1.8 4 41 1 47", + "mbid": "mb-log-kvrh-01141", + "atom_sequences": "Mg Mg Mg Mg Si Si Si Si N N N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Si Si Si Si N N N N N N N N 5.03 5.31 6.5 90 90 90", + "crystal_text_llm": "5.0 5.3 6.5\n90 90 90\nMg\n0.99 0.58 0.88\nMg\n0.49 0.92 0.38\nMg\n0.49 0.42 0.12\nMg\n0.99 0.08 0.62\nSi\n0.00 0.07 0.13\nSi\n0.50 0.93 0.87\nSi\n0.50 0.43 0.63\nSi\n0.00 0.57 0.37\nN\n0.41 0.61 0.84\nN\n0.91 0.39 0.16\nN\n0.91 0.89 0.34\nN\n0.41 0.11 0.66\nN\n0.35 0.55 0.40\nN\n0.35 0.05 0.10\nN\n0.85 0.95 0.90\nN\n0.85 0.45 0.60", + "slices": "Mg Mg Mg Mg Si Si Si Si N N N N N N N N 0 15 o o o 0 9 o o + 0 14 o o o 0 8 + o o 1 12 o o o 1 13 o + o 1 11 o + o 1 10 o o o 2 13 o o o 2 8 o o - 2 12 o o o 2 9 o o o 3 10 o - o 3 14 o - o 3 15 o o o 3 11 + o o 4 14 - - - 4 10 - - o 4 9 - o o 4 13 o o o 5 8 o o o 5 11 o + o 5 13 o + + 5 14 o o o 6 11 o o o 6 12 o o o 6 8 o o o 6 15 o o o 7 9 - o o 7 15 - o o 7 10 - o o 7 12 o o o " + }, + { + "local_env": "P6_3/m\nGd (2c) Cl[Gd](Cl)(Cl)(Cl)(Cl)Cl.[Cl].[Cl].[Cl]\nCl (6h) Cl[Gd](Cl)(Cl)Cl.Cl[Gd](Cl)(Cl)Cl.Cl[Gd]", + "composition": "Cl6Gd2", + "cif_symmetrized": "data_GdCl3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.56\n_cell_length_b 7.56\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural GdCl3\n_chemical_formula_sum 'Gd2 Cl6'\n_cell_volume 201.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.33 0.67 0.25 1.0\n Cl Cl1 6 0.09 0.4 0.75 1.0\n", + "cif_p1": "data_GdCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.56\n_cell_length_b 7.56\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdCl3\n_chemical_formula_sum 'Gd2 Cl6'\n_cell_volume 201.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd6 1 0.33 0.67 0.25 1.0\n Gd Gd7 1 0.67 0.33 0.75 1.0\n Cl Cl0 1 0.4 0.3 0.25 1.0\n Cl Cl1 1 0.09 0.4 0.75 1.0\n Cl Cl2 1 0.3 0.91 0.75 1.0\n Cl Cl3 1 0.7 0.09 0.25 1.0\n Cl Cl4 1 0.91 0.6 0.25 1.0\n Cl Cl5 1 0.6 0.7 0.75 1.0\n", + "zmatrix": "Gd\nGd 1 4.8\nCl 2 2.8 1 35\nCl 1 2.8 3 71 2 -79\nCl 1 2.8 4 74 3 -149\nCl 2 2.8 3 74 1 -153\nCl 2 2.8 3 74 6 77\nCl 1 2.8 2 35 3 180", + "mbid": "mb-log-kvrh-01142", + "atom_sequences": "Gd Gd Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Gd Gd Cl Cl Cl Cl Cl Cl 7.56 7.56 4.07 90 90 120", + "crystal_text_llm": "7.6 7.6 4.1\n90 90 120\nGd\n0.33 0.67 0.25\nGd\n0.67 0.33 0.75\nCl\n0.40 0.30 0.25\nCl\n0.09 0.40 0.75\nCl\n0.30 0.91 0.75\nCl\n0.70 0.09 0.25\nCl\n0.91 0.60 0.25\nCl\n0.60 0.70 0.75", + "slices": "Gd Gd Cl Cl Cl Cl Cl Cl 0 3 o o - 0 3 o o o 0 6 - o o 0 4 o o - 0 4 o o o 0 2 o o o 0 7 o o - 0 7 o o o 0 5 o + o 1 2 o o o 1 2 o o + 1 4 o - o 1 7 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 6 o o + 1 3 + o o 2 3 o o - 2 3 o o o 2 4 o - - 2 4 o - o 2 5 o o o 2 7 o o - 2 7 o o o 2 6 o o o 3 5 - o o 3 5 - o + 3 6 - o o 3 6 - o + 3 4 o o o 3 7 o o o 4 6 - o o 4 6 - o + 4 7 o o o 4 5 o + o 4 5 o + + 5 6 o o o 5 7 o - - 5 7 o - o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "R3m\nSe (1a) [Ag][Cr][Se][Cr][Ag].[Cr][Ag]\nSe (1a) [Cr][Se][Cr].[Cr].[Ag]\nAg (1a) [Se][Ag]([Se])([Se])[Se]\nCr (1a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]", + "composition": "AgCrSe2", + "cif_symmetrized": "data_CrAgSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 21.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CrAgSe2\n_chemical_formula_sum 'Cr3 Ag3 Se6'\n_cell_volume 258.99\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.0 1.0 1.0\n Ag Ag1 3 0.0 0.0 0.85 1.0\n Se Se2 3 0.0 0.0 0.27 1.0\n Se Se3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_CrAgSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 7.37\n_cell_angle_alpha 29.57\n_cell_angle_beta 29.57\n_cell_angle_gamma 29.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgSe2\n_chemical_formula_sum 'Cr1 Ag1 Se2'\n_cell_volume 86.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.15 0.15 0.15 1.0\n Se Se1 1 0.27 0.27 0.27 1.0\n Se Se2 1 0.73 0.73 0.73 1.0\n", + "zmatrix": "Cr\nAg 1 3.2\nSe 2 2.6 1 180\nSe 3 9.8 2 180 1 -90", + "mbid": "mb-log-kvrh-01176", + "atom_sequences": "Cr Ag Se Se", + "atom_sequences_plusplus": "Cr Ag Se Se 7.37 7.37 7.37 29 29 29", + "crystal_text_llm": "7.4 7.4 7.4\n29 29 29\nCr\n0.00 0.00 0.00\nAg\n0.15 0.15 0.15\nSe\n0.27 0.27 0.27\nSe\n0.73 0.73 0.73", + "slices": "Cr Ag Se Se 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 o o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 o o o " + }, + { + "local_env": "Cmcm\nGe (2c) [Dy]12[Dy@]34[Dy@@]51[Dy]162[Ge@]25[Ge@]53[Dy@]36[Dy@]61[Ge@]42[Dy@]536\nDy (2c) [Ge][Dy]123[Ge]4[Ge@]56[Ge]3[Dy]376[Ge]2[Ge@@]27[Ge]1[Dy]4532", + "composition": "Dy2Ge2", + "cif_symmetrized": "data_DyGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.31\n_cell_length_b 10.75\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural DyGe\n_chemical_formula_sum 'Dy4 Ge4'\n_cell_volume 183.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_DyGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 4.31\n_cell_length_c 5.79\n_cell_angle_alpha 111.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGe\n_chemical_formula_sum 'Dy2 Ge2'\n_cell_volume 91.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.25 0.86 0.72 1.0\n Dy Dy3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", + "zmatrix": "Dy\nDy 1 3.8\nGe 1 3.0 2 51\nGe 2 3.0 1 51 3 180", + "mbid": "mb-log-kvrh-01177", + "atom_sequences": "Dy Dy Ge Ge", + "atom_sequences_plusplus": "Dy Dy Ge Ge 3.96 4.31 5.79 111 90 90", + "crystal_text_llm": "4.0 4.3 5.8\n111 90 90\nDy\n0.25 0.86 0.72\nDy\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", + "slices": "Dy Dy Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Pnma\nSc (4b) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [La][La]1[Sc]O[Sc]1\nLa (4c) [O][La]([O])([O])([O])([O])([O])([O])[O]\nO (8d) [Sc]1O[Sc]2[La]1[La][La]2", + "composition": "La4O12Sc4", + "cif_symmetrized": "data_LaScO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.84\n_cell_length_b 8.16\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LaScO3\n_chemical_formula_sum 'La4 Sc4 O12'\n_cell_volume 271.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.04 0.75 0.99 1.0\n Sc Sc1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.05 0.2 1.0\n O O3 4 0.03 0.25 0.6 1.0\n", + "cif_p1": "data_LaScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.84\n_cell_length_c 8.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaScO3\n_chemical_formula_sum 'La4 Sc4 O12'\n_cell_volume 271.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La16 1 0.99 0.04 0.75 1.0\n La La17 1 0.49 0.46 0.25 1.0\n La La18 1 0.51 0.54 0.75 1.0\n La La19 1 0.01 0.96 0.25 1.0\n Sc Sc12 1 0.0 0.5 0.5 1.0\n Sc Sc13 1 0.5 0.0 0.5 1.0\n Sc Sc14 1 0.5 0.0 0.0 1.0\n Sc Sc15 1 0.0 0.5 0.0 1.0\n O O0 1 0.7 0.3 0.55 1.0\n O O1 1 0.2 0.2 0.45 1.0\n O O2 1 0.8 0.8 0.95 1.0\n O O3 1 0.3 0.7 0.05 1.0\n O O4 1 0.3 0.7 0.45 1.0\n O O5 1 0.8 0.8 0.55 1.0\n O O6 1 0.2 0.2 0.05 1.0\n O O7 1 0.7 0.3 0.95 1.0\n O O8 1 0.9 0.53 0.25 1.0\n O O9 1 0.4 0.97 0.75 1.0\n O O10 1 0.6 0.03 0.25 1.0\n O O11 1 0.1 0.47 0.75 1.0\n", + "zmatrix": "La\nLa 1 5.5\nLa 1 4.0 2 48\nLa 2 4.0 3 86 1 -180\nSc 4 3.3 2 55 3 -49\nSc 2 3.3 1 37 3 -97\nSc 2 3.3 6 75 5 -123\nSc 4 3.3 2 55 5 -95\nO 6 2.1 3 36 1 -56\nO 6 2.1 5 16 2 -82\nO 3 2.7 9 116 1 55\nO 8 2.1 2 44 4 56\nO 5 2.1 2 44 4 -56\nO 3 2.7 9 70 13 -67\nO 7 2.1 8 16 2 82\nO 3 2.4 1 42 11 -61\nO 2 2.4 14 54 9 -90\nO 3 2.5 11 68 14 -73\nO 6 2.1 7 17 2 -72\nO 5 2.1 3 40 10 106", + "mbid": "mb-log-kvrh-01185", + "atom_sequences": "La La La La Sc Sc Sc Sc O O O O O O O O O O O O", + "atom_sequences_plusplus": "La La La La Sc Sc Sc Sc O O O O O O O O O O O O 5.71 5.84 8.16 90 90 90", + "crystal_text_llm": "5.7 5.8 8.2\n90 90 90\nLa\n0.99 0.04 0.75\nLa\n0.49 0.46 0.25\nLa\n0.51 0.54 0.75\nLa\n0.01 0.96 0.25\nSc\n0.00 0.50 0.50\nSc\n0.50 0.00 0.50\nSc\n0.50 0.00 0.00\nSc\n0.00 0.50 0.00\nO\n0.70 0.30 0.55\nO\n0.20 0.20 0.45\nO\n0.80 0.80 0.95\nO\n0.30 0.70 0.05\nO\n0.30 0.70 0.45\nO\n0.80 0.80 0.55\nO\n0.20 0.20 0.05\nO\n0.70 0.30 0.95\nO\n0.90 0.53 0.25\nO\n0.40 0.97 0.75\nO\n0.60 0.03 0.25\nO\n0.10 0.47 0.75", + "slices": "La La La La Sc Sc Sc Sc O O O O O O O O O O O O 0 13 o - o 0 10 o - o 0 8 o o o 0 15 o o o 0 17 + - o 0 9 + o o 0 14 + o + 0 19 + o o 1 14 o o o 1 9 o o o 1 11 o o o 1 12 o o o 1 15 o o - 1 18 o o o 1 8 o o o 1 16 o o o 2 19 o o o 2 12 o o o 2 11 o o + 2 17 o o o 2 8 o o o 2 15 o o o 2 13 o o o 2 10 o o o 3 10 - o - 3 16 - o o 3 13 - o o 3 18 - + o 3 11 o o o 3 12 o o o 3 14 o + o 3 9 o + o 4 8 - o o 4 16 - o o 4 13 - o o 4 9 o o o 4 19 o o o 4 12 o o o 5 12 o - o 5 17 o - o 5 9 o o o 5 13 o - o 5 18 o o o 5 8 o o o 6 17 o - - 6 11 o - o 6 14 o o o 6 10 o - - 6 15 o o - 6 18 o o o 7 15 - o - 7 10 - o - 7 16 - o o 7 19 o o - 7 14 o o o 7 11 o o o " + }, + { + "local_env": "Cmcm\nPb (2c) [Ba][Ba][Pb@]1([Ba])[Pb@]2([Ba])[Ba][Pb@]1([Ba]2)[Ba]\nBa (2c) [Pb][Pb]1([Pb])[Ba][Pb]2([Ba]1)[Pb][Ba][Pb]2.[Pb]", + "composition": "Ba2Pb2", + "cif_symmetrized": "data_BaPb\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.39\n_cell_length_b 12.94\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BaPb\n_chemical_formula_sum 'Ba4 Pb4'\n_cell_volume 342.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.13 0.75 1.0\n Pb Pb1 4 0.0 0.42 0.75 1.0\n", + "cif_p1": "data_BaPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 5.39\n_cell_length_c 7.01\n_cell_angle_alpha 112.64\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPb\n_chemical_formula_sum 'Ba2 Pb2'\n_cell_volume 171.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.13 0.27 1.0\n Ba Ba1 1 0.25 0.87 0.73 1.0\n Pb Pb2 1 0.75 0.42 0.84 1.0\n Pb Pb3 1 0.25 0.58 0.16 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nPb 2 3.7 1 51\nPb 1 3.7 2 51 3 -180", + "mbid": "mb-log-kvrh-01188", + "atom_sequences": "Ba Ba Pb Pb", + "atom_sequences_plusplus": "Ba Ba Pb Pb 4.9 5.39 7.01 112 90 90", + "crystal_text_llm": "4.9 5.4 7.0\n112 90 90\nBa\n0.75 0.13 0.27\nBa\n0.25 0.87 0.73\nPb\n0.75 0.42 0.84\nPb\n0.25 0.58 0.16", + "slices": "Ba Ba Pb Pb 0 1 o - - 0 1 + - - 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "Pnma\nO (4c) O=[Ru]\nO (4c) O=[Ru]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRu (4c) [O][Ru]([O])([O])[O]\nO (8d) O=[Ru]", + "composition": "Cs8O16Ru4", + "cif_symmetrized": "data_Cs2RuO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.66\n_cell_length_b 6.62\n_cell_length_c 11.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Cs2RuO4\n_chemical_formula_sum 'Cs8 Ru4 O16'\n_cell_volume 674.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.01 0.75 0.7 1.0\n Cs Cs1 4 0.17 0.25 0.92 1.0\n Ru Ru2 4 0.22 0.25 0.58 1.0\n O O3 8 0.2 0.53 0.15 1.0\n O O4 4 0.02 0.25 0.58 1.0\n O O5 4 0.2 0.75 0.93 1.0\n", + "cif_p1": "data_Cs2RuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62\n_cell_length_b 8.66\n_cell_length_c 11.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2RuO4\n_chemical_formula_sum 'Cs8 Ru4 O16'\n_cell_volume 674.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs20 1 0.25 0.17 0.08 1.0\n Cs Cs21 1 0.75 0.83 0.92 1.0\n Cs Cs22 1 0.25 0.67 0.42 1.0\n Cs Cs23 1 0.75 0.33 0.58 1.0\n Cs Cs24 1 0.75 0.51 0.2 1.0\n Cs Cs25 1 0.25 0.49 0.8 1.0\n Cs Cs26 1 0.75 0.01 0.3 1.0\n Cs Cs27 1 0.25 0.99 0.7 1.0\n Ru Ru16 1 0.75 0.78 0.58 1.0\n Ru Ru17 1 0.25 0.22 0.42 1.0\n Ru Ru18 1 0.75 0.28 0.92 1.0\n Ru Ru19 1 0.25 0.72 0.08 1.0\n O O0 1 0.53 0.2 0.85 1.0\n O O1 1 0.03 0.8 0.15 1.0\n O O2 1 0.97 0.7 0.65 1.0\n O O3 1 0.47 0.3 0.35 1.0\n O O4 1 0.47 0.8 0.15 1.0\n O O5 1 0.97 0.2 0.85 1.0\n O O6 1 0.03 0.3 0.35 1.0\n O O7 1 0.53 0.7 0.65 1.0\n O O8 1 0.25 0.52 0.08 1.0\n O O9 1 0.75 0.48 0.92 1.0\n O O10 1 0.25 0.02 0.42 1.0\n O O11 1 0.75 0.98 0.58 1.0\n O O12 1 0.75 0.7 0.43 1.0\n O O13 1 0.25 0.3 0.57 1.0\n O O14 1 0.75 0.2 0.07 1.0\n O O15 1 0.25 0.8 0.93 1.0\n", + "zmatrix": "Cs\nCs 1 11.9\nCs 1 5.9 2 23\nCs 3 4.8 2 57 1 0\nCs 3 4.4 1 51 4 61\nCs 4 4.4 2 51 3 -61\nCs 4 4.4 1 38 5 -99\nCs 3 4.4 2 38 6 99\nRu 4 3.9 3 52 2 -37\nRu 3 3.9 4 52 1 37\nRu 4 4.0 6 58 2 68\nRu 3 4.0 5 58 1 -68\nO 11 1.8 6 48 4 -79\nO 12 1.8 3 66 5 179\nO 9 1.8 4 69 2 61\nO 10 1.8 5 13 7 27\nO 12 1.8 14 110 5 -52\nO 11 1.8 13 110 4 -51\nO 10 1.8 16 110 3 57\nO 9 1.8 15 110 6 4\nO 12 1.8 17 111 14 -123\nO 11 1.8 13 111 18 123\nO 10 1.8 16 111 19 123\nO 9 1.8 20 111 15 -123\nO 9 1.8 20 107 15 116\nO 10 1.8 16 107 19 -116\nO 5 3.1 7 46 1 -57\nO 6 3.1 8 46 2 57", + "mbid": "mb-log-kvrh-01212", + "atom_sequences": "Cs Cs Cs Cs Cs Cs Cs Cs Ru Ru Ru Ru O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs Cs Cs Ru Ru Ru Ru O O O O O O O O O O O O O O O O 6.62 8.66 11.76 90 90 90", + "crystal_text_llm": "6.6 8.7 11.8\n90 90 90\nCs\n0.25 0.17 0.08\nCs\n0.75 0.83 0.92\nCs\n0.25 0.67 0.42\nCs\n0.75 0.33 0.58\nCs\n0.75 0.51 0.20\nCs\n0.25 0.49 0.80\nCs\n0.75 0.01 0.30\nCs\n0.25 0.99 0.70\nRu\n0.75 0.78 0.58\nRu\n0.25 0.22 0.42\nRu\n0.75 0.28 0.92\nRu\n0.25 0.72 0.08\nO\n0.53 0.20 0.85\nO\n0.03 0.80 0.15\nO\n0.97 0.70 0.65\nO\n0.47 0.30 0.35\nO\n0.47 0.80 0.15\nO\n0.97 0.20 0.85\nO\n0.03 0.30 0.35\nO\n0.53 0.70 0.65\nO\n0.25 0.52 0.08\nO\n0.75 0.48 0.92\nO\n0.25 0.02 0.42\nO\n0.75 0.98 0.58\nO\n0.75 0.70 0.43\nO\n0.25 0.30 0.57\nO\n0.75 0.20 0.07\nO\n0.25 0.80 0.93", + "slices": "Cs Cs Cs Cs Cs Cs Cs Cs Ru Ru Ru Ru O O O O O O O O O O O O O O O O 0 13 o - o 0 26 - o o 0 26 o o o 0 17 - o - 0 10 - o - 0 10 o o - 0 18 o o o 0 11 o - o 0 27 o - - 0 16 o - o 0 20 o o o 0 12 o o - 0 15 o o o 0 9 o o o 1 19 o o o 1 16 o o + 1 11 o o + 1 11 + o + 1 27 o o o 1 27 + o o 1 12 o + o 1 14 o o o 1 8 o o o 1 13 + o + 1 21 o o o 1 17 o + o 1 26 o + + 1 10 o + o 2 18 o o o 2 13 o o o 2 24 - o o 2 24 o o o 2 14 - o o 2 8 - o o 2 8 o o o 2 15 o o o 2 25 o o o 2 9 o o o 2 16 o o o 2 11 o o o 2 22 o + o 2 19 o o o 3 25 o o o 3 25 + o o 3 15 o o o 3 9 o o o 3 9 + o o 3 12 o o o 3 19 o o o 3 18 + o o 3 23 o - o 3 17 o o o 3 10 o o o 3 24 o o o 3 8 o o o 3 14 o o o 4 15 o o o 4 20 o o o 4 20 + o o 4 16 o o o 4 26 o o o 4 21 o o - 4 18 + o o 4 13 + o o 4 24 o o o 5 21 - o o 5 21 o o o 5 17 - o o 5 14 - o o 5 25 o o o 5 12 o o o 5 19 o o o 5 20 o o + 5 27 o o o 6 16 o - o 6 22 o o o 6 22 + o o 6 15 o o o 6 13 + - o 6 24 o - o 6 23 o - o 6 26 o o o 6 18 + o o 7 23 - o o 7 23 o o o 7 14 - o o 7 17 - + o 7 19 o o o 7 27 o o o 7 25 o + o 7 22 o + o 7 12 o + o 8 19 o o o 8 24 o o o 8 14 o o o 8 23 o o o 9 18 o o o 9 22 o o o 9 15 o o o 9 25 o o o 10 12 o o o 10 17 o o o 10 26 o o + 10 21 o o o 11 13 o o o 11 20 o o o 11 27 o o - 11 16 o o o " + }, + { + "local_env": "I4/mmm\nO (1a) [Sr]O[Sr][Sr][Sr][Sr].[Sr]\nSr (2c) [O][Sr][O].[Bi].[Bi].[Bi].[Bi]\nSr (2e) [O][Sr][Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2e) [Sr][Sr][Sr][Sr][Bi]([Sr])[Sr].[Sr].[Sr].[Sr]", + "composition": "Bi2OSr4", + "cif_symmetrized": "data_Sr4Bi2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 17.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr4Bi2O\n_chemical_formula_sum 'Sr8 Bi4 O2'\n_cell_volume 454.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.17 1.0\n Sr Sr1 4 0.0 0.5 0.0 1.0\n Bi Bi2 4 0.0 0.0 0.36 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr4Bi2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 9.56\n_cell_angle_alpha 105.36\n_cell_angle_beta 105.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4Bi2O\n_chemical_formula_sum 'Sr4 Bi2 O1'\n_cell_volume 227.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.17 0.17 0.33 1.0\n Sr Sr1 1 0.83 0.83 0.67 1.0\n Sr Sr2 1 0.0 0.5 0.0 1.0\n Sr Sr3 1 0.5 0.0 0.0 1.0\n Bi Bi4 1 0.36 0.36 0.72 1.0\n Bi Bi5 1 0.64 0.64 0.28 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 4.6\nSr 1 3.9 2 97\nSr 3 3.6 1 63 2 94\nBi 1 3.4 2 51 3 -152\nBi 2 3.4 3 23 4 47\nO 3 2.5 4 45 1 -59", + "mbid": "mb-log-kvrh-01231", + "atom_sequences": "Sr Sr Sr Sr Bi Bi O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Bi Bi O 5.06 5.06 9.56 105 105 90", + "crystal_text_llm": "5.1 5.1 9.6\n105 105 90\nSr\n0.17 0.17 0.33\nSr\n0.83 0.83 0.67\nSr\n0.00 0.50 0.00\nSr\n0.50 0.00 0.00\nBi\n0.36 0.36 0.72\nBi\n0.64 0.64 0.28\nO\n0.00 0.00 0.00", + "slices": "Sr Sr Sr Sr Bi Bi O 0 6 o o o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 o o o 1 5 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o + + 1 3 + + + 1 2 + o + 1 2 + + + 1 6 + + + 2 6 o + o 2 6 o o o 2 4 o o - 2 4 - o - 2 5 o o o 2 5 - o o 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o " + }, + { + "local_env": "I4/mmm\nMg (1a) F[Mg]F.[F].[F].[F].[F]\nF (2c) F[Mg].[Mg]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Mg].[K]", + "composition": "F4K2Mg", + "cif_symmetrized": "data_K2MgF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 13.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2MgF4\n_chemical_formula_sum 'K4 Mg2 F8'\n_cell_volume 217.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.35 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.15 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2MgF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.26\n_cell_angle_alpha 106.14\n_cell_angle_beta 106.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2MgF4\n_chemical_formula_sum 'K2 Mg1 F4'\n_cell_volume 108.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K5 1 0.65 0.65 0.3 1.0\n K K6 1 0.35 0.35 0.7 1.0\n Mg Mg4 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.5 0.0 1.0\n F F1 1 0.5 0.0 0.0 1.0\n F F2 1 0.85 0.85 0.7 1.0\n F F3 1 0.15 0.15 0.3 1.0\n", + "zmatrix": "K\nK 1 3.9\nMg 1 3.5 2 78\nF 3 2.0 1 54 2 120\nF 3 2.0 1 54 4 121\nF 1 2.7 2 46 5 -149\nF 3 2.0 2 0 1 0", + "mbid": "mb-log-kvrh-01236", + "atom_sequences": "K K Mg F F F F", + "atom_sequences_plusplus": "K K Mg F F F F 4.04 4.04 7.26 106 106 90", + "crystal_text_llm": "4.0 4.0 7.3\n106 106 89\nK\n0.65 0.65 0.30\nK\n0.35 0.35 0.70\nMg\n0.00 0.00 0.00\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00\nF\n0.85 0.85 0.70\nF\n0.15 0.15 0.30", + "slices": "K K Mg F F F F 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 2 5 - - - 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 6 o o o " + }, + { + "local_env": "I4/mmm\nNd (1a) I[Nd](I)(I)I.I[Nd].I[Nd].I[Nd].I[Nd]\nI (2e) I[Nd]1[Nd](I)(I)[Nd]([Nd]1(I)I)I", + "composition": "I2Nd", + "cif_symmetrized": "data_NdI2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural NdI2\n_chemical_formula_sum 'Nd2 I4'\n_cell_volume 236.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n I I1 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_NdI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.31\n_cell_angle_alpha 103.52\n_cell_angle_beta 103.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdI2\n_chemical_formula_sum 'Nd1 I2'\n_cell_volume 118.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n I I0 1 0.62 0.62 0.24 1.0\n I I1 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Nd\nI 1 3.3\nI 2 4.9 1 90", + "mbid": "mb-log-kvrh-01263", + "atom_sequences": "Nd I I", + "atom_sequences_plusplus": "Nd I I 3.88 3.88 8.31 103 103 90", + "crystal_text_llm": "3.9 3.9 8.3\n103 103 90\nNd\n0.00 0.00 0.00\nI\n0.62 0.62 0.24\nI\n0.38 0.38 0.76", + "slices": "Nd I I 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 2 o o - 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "P1\nP (1a) [P][Fe][P]([Si])([Si])[Si]\nP (1a) [P][Fe][P]([Si])([Si])[Si]\nSi (1a) [P][Si]([P])([P])[P]\nFe (1a) [Si][Fe]([P])([P])([P])([Si])[Si]\nSi (1a) [Si][Fe]([Si]([P])([P])[P])[Si]\nSi (1a) [Si][Fe]([Si]([P])([P])[P])[Si]\nSi (1a) [Si][Fe][Si]([P])([P])[P]\nP (1a) [Si][P]([Fe])([Si])[Si]\nP (1a) [Si][P]([Si])([Si])[Si]", + "composition": "FeP4Si4", + "cif_symmetrized": "data_Fe(SiP)4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 4.89\n_cell_length_b 5.55\n_cell_length_c 6.08\n_cell_angle_alpha 85.4\n_cell_angle_beta 68.39\n_cell_angle_gamma 70.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SiP)4\n_chemical_formula_sum 'Fe1 Si4 P4'\n_cell_volume 144.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 1.0 0.0 0.0 1.0\n Si Si1 1 0.24 0.34 0.43 1.0\n Si Si2 1 0.34 0.6 0.89 1.0\n Si Si3 1 0.68 0.78 0.22 1.0\n Si Si4 1 0.85 0.97 0.7 1.0\n P P5 1 0.16 0.01 0.31 1.0\n P P6 1 0.33 0.22 0.77 1.0\n P P7 1 0.64 0.4 0.12 1.0\n P P8 1 0.76 0.64 0.56 1.0\n", + "cif_p1": "data_Fe(SiP)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.55\n_cell_length_c 6.08\n_cell_angle_alpha 85.4\n_cell_angle_beta 68.39\n_cell_angle_gamma 70.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SiP)4\n_chemical_formula_sum 'Fe1 Si4 P4'\n_cell_volume 144.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe8 1 1.0 0.0 0.0 1.0\n Si Si0 1 0.68 0.78 0.22 1.0\n Si Si1 1 0.24 0.34 0.43 1.0\n Si Si2 1 0.34 0.6 0.89 1.0\n Si Si3 1 0.85 0.97 0.7 1.0\n P P4 1 0.16 0.01 0.31 1.0\n P P5 1 0.64 0.4 0.12 1.0\n P P6 1 0.76 0.64 0.56 1.0\n P P7 1 0.33 0.22 0.77 1.0\n", + "zmatrix": "Fe\nSi 1 4.2\nSi 1 3.6 2 55\nSi 3 3.5 2 68 1 120\nSi 4 3.5 2 58 3 172\nP 3 2.2 1 78 4 -145\nP 3 2.3 1 38 2 25\nP 5 2.3 4 40 2 -34\nP 3 2.3 4 41 8 119", + "mbid": "mb-log-kvrh-01265", + "atom_sequences": "Fe Si Si Si Si P P P P", + "atom_sequences_plusplus": "Fe Si Si Si Si P P P P 4.89 5.55 6.08 85 68 70", + "crystal_text_llm": "4.9 5.6 6.1\n85 68 70\nFe\n1.00 0.00 0.00\nSi\n0.68 0.78 0.22\nSi\n0.24 0.34 0.43\nSi\n0.34 0.60 0.89\nSi\n0.85 0.97 0.70\nP\n0.16 0.01 0.31\nP\n0.64 0.40 0.12\nP\n0.76 0.64 0.56\nP\n0.33 0.22 0.77", + "slices": "Fe Si Si Si Si P P P P 0 4 o - - 0 1 o - o 0 6 o o o 0 3 + - - 0 8 + o - 0 5 + o o 1 6 o o o 1 5 o + o 1 7 o o o 2 5 o o o 2 7 - o o 2 8 o o o 2 6 o o o 3 8 o o o 3 6 o o + 3 7 o o o 4 7 o o o 4 8 o + o 4 5 + + o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Si]1234[Fe@@]56[Ce@@]73[Si]389[Ce@@]%102[Fe@]21[Ce@@]15[Si]5%116[Fe]6%1243[Si]321[Fe]8%106[Ce@]%113[Fe]795%12\nSi (2c) [Fe]1234[Fe]567[Ce@]83[Ce@]32[Fe]291[Si]1%1045[Fe]462[Ce]781[Ce]39%104\nCe (2c) [Si]12[Ce@]34[Si@@]56[Ce@@]73[Si@]38[Fe]9%102[Fe]2%111[Si@]1%12[Ce@@]45[Ce@]67[Si]4[Fe]5%11%12[Ce]3921[Fe]8%1045", + "composition": "Ce2Fe2Si2", + "cif_symmetrized": "data_CeFeSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeFeSi\n_chemical_formula_sum 'Ce2 Fe2 Si2'\n_cell_volume 109.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.31 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_CeFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeFeSi\n_chemical_formula_sum 'Ce2 Fe2 Si2'\n_cell_volume 109.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.75 0.75 0.31 1.0\n Ce Ce5 1 0.25 0.25 0.69 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.82 1.0\n Si Si1 1 0.25 0.25 0.18 1.0\n", + "zmatrix": "Ce\nCe 1 3.8\nFe 1 2.9 2 96\nFe 3 2.9 1 60 2 93\nSi 2 3.0 1 59 3 150\nSi 3 2.3 4 52 1 85", + "mbid": "mb-log-kvrh-01269", + "atom_sequences": "Ce Ce Fe Fe Si Si", + "atom_sequences_plusplus": "Ce Ce Fe Fe Si Si 4.05 4.05 6.68 90 90 90", + "crystal_text_llm": "4.0 4.0 6.7\n90 90 90\nCe\n0.75 0.75 0.31\nCe\n0.25 0.25 0.69\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.82\nSi\n0.25 0.25 0.18", + "slices": "Ce Ce Fe Fe Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P4/mmm\nCu (1a) [Ga]12[Pt]345[Pt@@]62[Ga]2[Pt@@]71[Pt@]18[Ga]3[Pt]398[Cu]8%1051[Pt]4[Pt]62%10[Ga]9[Pt@@]738\nGa (1c) [Ga]12[Pt]345[Cu@]67[Pt]891[Pt]126[Cu@]24[Pt@]43[Pt@@]36[Pt@]57[Cu@]83[Pt@@]39[Pt@]12[Cu@@]463\nPt (2e) [Cu]1[Pt@]23[Cu]4[Pt@]51[Ga]1[Pt]6784[Ga]2[Pt@]2([Ga]36)[Cu@]37[Ga]5[Pt@@]13[Cu]82", + "composition": "CuGaPt2", + "cif_symmetrized": "data_GaCuPt2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GaCuPt2\n_chemical_formula_sum 'Ga1 Cu1 Pt2'\n_cell_volume 57.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n Pt Pt2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_GaCuPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuPt2\n_chemical_formula_sum 'Ga1 Cu1 Pt2'\n_cell_volume 57.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 1.0 1.0\n Cu Cu1 1 1.0 0.0 0.0 1.0\n Pt Pt2 1 0.5 1.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ga\nCu 1 4.6\nPt 1 2.7 2 79\nPt 1 2.7 3 64 2 -83", + "mbid": "mb-log-kvrh-01272", + "atom_sequences": "Ga Cu Pt Pt", + "atom_sequences_plusplus": "Ga Cu Pt Pt 4.02 4.02 3.57 90 90 90", + "crystal_text_llm": "4.0 4.0 3.6\n90 90 90\nGa\n0.50 0.50 1.00\nCu\n1.00 0.00 0.00\nPt\n0.50 1.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Ga Cu Pt Pt 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 1 - o + 0 1 - + + 0 1 o o + 0 1 o + + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 o - - 1 2 o - o 1 2 + - - 1 2 + - o 1 3 + - - 1 3 + - o 1 3 + o - 1 3 + o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pm-3m\nCa (1a) [In][Ca][In][Ca][In][Ca][In][Ca][In]1[Ca][In]([Ca]1)[Ca].[In].[In]\nIn (1b) [In][Ca][In]([Ca][In][Ca][In]([Ca][In][Ca])[Ca][In][Ca])[Ca].[In]", + "composition": "CaIn", + "cif_symmetrized": "data_CaIn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaIn\n_chemical_formula_sum 'Ca1 In1'\n_cell_volume 57.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CaIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIn\n_chemical_formula_sum 'Ca1 In1'\n_cell_volume 57.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nIn 1 3.3", + "mbid": "mb-log-kvrh-01277", + "atom_sequences": "Ca In", + "atom_sequences_plusplus": "Ca In 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50", + "slices": "Ca In 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nGd (1a) [Pt@@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@@]21[Pt@@]14[Pt]4%105[Pt]567[Gd]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@@]45[Gd]672[Gd]2895[Pt@]54[Pt]4%103[Gd]3%11%121[Pt@]1%13[Pt@]63[Pt]378[Pt]62%10%12[Gd]54%111[Pt]9%1336", + "composition": "GdPt3", + "cif_symmetrized": "data_GdPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GdPt3\n_chemical_formula_sum 'Gd1 Pt3'\n_cell_volume 71.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_GdPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdPt3\n_chemical_formula_sum 'Gd1 Pt3'\n_cell_volume 71.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Gd\nPt 1 2.9\nPt 2 2.9 1 60\nPt 3 2.9 1 60 2 71", + "mbid": "mb-log-kvrh-01280", + "atom_sequences": "Gd Pt Pt Pt", + "atom_sequences_plusplus": "Gd Pt Pt Pt 4.15 4.15 4.15 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nGd\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Gd Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P-6m2\nIn (1a) [Se][In][Se].[In].[In].[In].[In].[In].[In]\nNb (1d) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2g) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se].[In]", + "composition": "InNbSe2", + "cif_symmetrized": "data_NbInSe2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 9.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NbInSe2\n_chemical_formula_sum 'Nb1 In1 Se2'\n_cell_volume 97.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.33 0.67 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_NbInSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 9.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbInSe2\n_chemical_formula_sum 'Nb1 In1 Se2'\n_cell_volume 97.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.33 0.67 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.0 0.0 0.68 1.0\n Se Se1 1 0.0 0.0 0.32 1.0\n", + "zmatrix": "Nb\nIn 1 5.1\nSe 1 2.6 2 107\nSe 1 2.6 2 27 3 0", + "mbid": "mb-log-kvrh-01282", + "atom_sequences": "Nb In Se Se", + "atom_sequences_plusplus": "Nb In Se Se 3.46 3.46 9.39 90 90 120", + "crystal_text_llm": "3.5 3.5 9.4\n90 90 119\nNb\n0.33 0.67 0.50\nIn\n0.00 0.00 0.00\nSe\n0.00 0.00 0.68\nSe\n0.00 0.00 0.32", + "slices": "Nb In Se Se 0 3 o + o 0 3 o o o 0 3 + + o 0 2 o + o 0 2 o o o 0 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o - 1 3 o o o " + }, + { + "local_env": "Pnma\nDy (4c) [Ir]1234[Si]567[Dy]891[Si@]12[Dy]2%103[Dy]345[Si]45%112[Dy]2%12%136[Ir]678[Si]78%13[Ir@]35[Dy]35%118[Ir@]%104[Si]4%123[Ir]912[Ir]6754\nSi (4c) [Si]12345[Dy]678[Ir]9%103[Ir]357[Dy]571[Ir]123[Dy@]27[Ir]465[Dy@]89[Dy@@]%1012\nIr (4c) [Si]1234[Dy@]56[Dy]783[Ir]39%102[Si]267[Dy]67%10[Si]%10%113[Dy@@]1([Dy]45%10[Dy@]27%11)[Si@@]896", + "composition": "Dy4Ir4Si4", + "cif_symmetrized": "data_DySiIr\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.88\n_cell_length_b 4.25\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DySiIr\n_chemical_formula_sum 'Dy4 Si4 Ir4'\n_cell_volume 217.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.75 0.69 1.0\n Si Si1 4 0.2 0.75 0.11 1.0\n Ir Ir2 4 0.16 0.25 0.93 1.0\n", + "cif_p1": "data_DySiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 6.88\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySiIr\n_chemical_formula_sum 'Dy4 Si4 Ir4'\n_cell_volume 217.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.75 0.5 0.19 1.0\n Dy Dy5 1 0.25 1.0 0.69 1.0\n Dy Dy6 1 0.75 0.0 0.31 1.0\n Dy Dy7 1 0.25 0.5 0.81 1.0\n Si Si0 1 0.25 0.8 0.11 1.0\n Si Si1 1 0.25 0.3 0.39 1.0\n Si Si2 1 0.75 0.2 0.89 1.0\n Si Si3 1 0.75 0.7 0.61 1.0\n Ir Ir8 1 0.25 0.66 0.43 1.0\n Ir Ir9 1 0.25 0.16 0.07 1.0\n Ir Ir10 1 0.75 0.84 0.93 1.0\n Ir Ir11 1 0.75 0.34 0.57 1.0\n", + "zmatrix": "Dy\nDy 1 5.5\nDy 1 3.6 2 115\nDy 2 3.6 1 65 3 0\nSi 1 3.0 2 55 4 129\nSi 1 3.0 3 54 4 -37\nSi 4 3.0 6 84 3 -7\nSi 4 3.0 2 54 1 37\nIr 6 2.5 8 40 5 -35\nIr 6 2.6 3 64 1 78\nIr 8 2.6 2 64 4 -78\nIr 8 2.5 6 40 7 35", + "mbid": "mb-log-kvrh-01284", + "atom_sequences": "Dy Dy Dy Dy Si Si Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Dy Dy Dy Dy Si Si Si Si Ir Ir Ir Ir 4.25 6.88 7.42 90 90 90", + "crystal_text_llm": "4.2 6.9 7.4\n90 90 90\nDy\n0.75 0.50 0.19\nDy\n0.25 1.00 0.69\nDy\n0.75 0.00 0.31\nDy\n0.25 0.50 0.81\nSi\n0.25 0.80 0.11\nSi\n0.25 0.30 0.39\nSi\n0.75 0.20 0.89\nSi\n0.75 0.70 0.61\nIr\n0.25 0.66 0.43\nIr\n0.25 0.16 0.07\nIr\n0.75 0.84 0.93\nIr\n0.75 0.34 0.57", + "slices": "Dy Dy Dy Dy Si Si Si Si Ir Ir Ir Ir 0 9 o o o 0 9 + o o 0 3 o o - 0 3 + o - 0 5 o o o 0 5 + o o 0 4 o o o 0 4 + o o 0 8 o o o 0 8 + o o 0 6 o o - 0 11 o o o 0 2 o o o 0 2 o + o 0 10 o o - 0 7 o o o 1 7 - o o 1 7 o o o 1 10 - o o 1 10 o o o 1 11 - + o 1 11 o + o 1 2 - + o 1 2 o + o 1 6 - + o 1 6 o + o 1 8 o o o 1 4 o o + 1 3 o o o 1 3 o + o 1 5 o + o 1 9 o + + 2 4 o - o 2 4 + - o 2 8 o - o 2 8 + - o 2 9 o o o 2 9 + o o 2 5 o o o 2 5 + o o 2 10 o - - 2 7 o - o 2 6 o o - 2 11 o o o 3 11 - o o 3 11 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 10 - o o 3 10 o o o 3 5 o o o 3 9 o o + 3 8 o o o 3 4 o o + 4 10 - o - 4 10 o o - 4 8 o o o 4 9 o + o 5 11 - o o 5 11 o o o 5 9 o o o 5 8 o o o 6 9 o o + 6 9 + o + 6 10 o - o 6 11 o o o 7 8 o o o 7 8 + o o 7 11 o o o 7 10 o o o " + }, + { + "local_env": "I-4\nCu (1b) I[Cu](I)(I)I\nGa (1d) I[Ga](I)I.[I]\nI (4g) [Ga]I.[Cu]", + "composition": "CuGaI4", + "cif_symmetrized": "data_GaCuI4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural GaCuI4\n_chemical_formula_sum 'Ga2 Cu2 I8'\n_cell_volume 485.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.5 0.75 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n I I2 8 0.23 0.26 0.62 1.0\n", + "cif_p1": "data_GaCuI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 7.35\n_cell_angle_alpha 116.28\n_cell_angle_beta 116.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuI4\n_chemical_formula_sum 'Ga1 Cu1 I4'\n_cell_volume 242.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.25 0.75 0.5 1.0\n Cu Cu0 1 0.5 0.5 0.0 1.0\n I I2 1 0.6 0.63 0.76 1.0\n I I3 1 0.88 0.4 0.24 1.0\n I I4 1 0.37 0.85 0.24 1.0\n I I5 1 0.15 0.12 0.76 1.0\n", + "zmatrix": "Ga\nCu 1 4.3\nI 1 2.6 2 87\nI 2 2.6 3 65 1 176\nI 1 2.6 2 34 3 129\nI 3 4.4 1 95 5 -147", + "mbid": "mb-log-kvrh-01286", + "atom_sequences": "Ga Cu I I I I", + "atom_sequences_plusplus": "Ga Cu I I I I 6.51 6.51 7.35 116 116 90", + "crystal_text_llm": "6.5 6.5 7.3\n116 116 89\nGa\n0.25 0.75 0.50\nCu\n0.50 0.50 0.00\nI\n0.60 0.63 0.76\nI\n0.88 0.40 0.24\nI\n0.37 0.85 0.24\nI\n0.15 0.12 0.76", + "slices": "Ga Cu I I I I 0 3 - o o 0 5 o + o 0 2 o o o 0 4 o o o 1 5 o o - 1 4 o o o 1 3 o o o 1 2 o o - " + }, + { + "local_env": "C2/m\nFe (1a) [O][Fe](Cl)(Cl)(Cl)(Cl)[O]\nO (2g) O\nCl (2i) [H].[H].Cl[Fe].[Fe]\nH (4j) [OH]", + "composition": "Cl2FeH4O2", + "cif_symmetrized": "data_FeH4(ClO)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.56\n_cell_length_b 8.57\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural FeH4(ClO)2\n_chemical_formula_sum 'Fe2 H8 Cl4 O4'\n_cell_volume 236.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n H H1 8 0.09 0.31 0.16 1.0\n Cl Cl2 4 0.24 0.0 0.58 1.0\n O O3 4 0.0 0.24 0.0 1.0\n", + "cif_p1": "data_FeH4(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 97.15\n_cell_angle_beta 97.51\n_cell_angle_gamma 97.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeH4(ClO)2\n_chemical_formula_sum 'Fe1 H4 Cl2 O2'\n_cell_volume 118.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe8 1 0.0 0.0 1.0 1.0\n H H0 1 0.84 0.22 0.6 1.0\n H H1 1 0.16 0.4 0.78 1.0\n H H2 1 0.84 0.6 0.22 1.0\n H H3 1 0.16 0.78 0.4 1.0\n Cl Cl6 1 0.58 0.24 0.24 1.0\n Cl Cl7 1 0.42 0.76 0.76 1.0\n O O4 1 1.0 0.76 0.24 1.0\n O O5 1 0.0 0.24 0.76 1.0\n", + "zmatrix": "Fe\nH 1 4.3\nH 1 2.8 2 46\nH 2 3.2 3 90 1 164\nH 4 3.1 3 46 2 180\nCl 2 2.2 4 43 5 86\nCl 3 2.2 5 43 4 86\nO 4 1.0 6 168 5 119\nO 3 1.0 1 37 7 -170", + "mbid": "mb-log-kvrh-01293", + "atom_sequences": "Fe H H H H Cl Cl O O", + "atom_sequences_plusplus": "Fe H H H H Cl Cl O O 3.72 5.71 5.71 97 97 97", + "crystal_text_llm": "3.7 5.7 5.7\n97 97 97\nFe\n0.00 0.00 1.00\nH\n0.84 0.22 0.60\nH\n0.16 0.40 0.78\nH\n0.84 0.60 0.22\nH\n0.16 0.78 0.40\nCl\n0.58 0.24 0.24\nCl\n0.42 0.76 0.76\nO\n1.00 0.76 0.24\nO\n0.00 0.24 0.76", + "slices": "Fe H H H H Cl Cl O O 0 6 - - o 0 6 o - o 0 8 o o o 0 5 - o + 0 5 o o + 0 7 - - + 1 8 + o o 1 5 o o o 2 8 o o o 2 6 o o o 3 7 o o o 3 5 o o o 4 7 - o o 4 6 o o o " + }, + { + "local_env": "I4/mmm\nNd (1a) [Si]1[Fe@]23[Fe@]41[Si]1[Fe@]54[Fe@]43[Si]2[Nd]231([Si]54)[Si]1[Fe@@]45[Fe@]61[Si]3[Fe@@]16[Si]2[Fe@@]41[Si]5\nFe (2d) [Nd]1[Si]2[Nd]3[Si@@]41[Fe@@]12[Si@@]23[Nd]4[Si]1[Nd]2\nSi (2e) [Nd]1[Si@]23[Nd][Si]4561[Fe@]17[Nd]3[Fe@]41[Fe@@]15[Nd]2[Fe@@]671", + "composition": "Fe2NdSi2", + "cif_symmetrized": "data_Nd(FeSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 9.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Nd(FeSi)2\n_chemical_formula_sum 'Nd2 Fe4 Si4'\n_cell_volume 157.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Nd(FeSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.65\n_cell_angle_alpha 110.85\n_cell_angle_beta 110.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(FeSi)2\n_chemical_formula_sum 'Nd1 Fe2 Si2'\n_cell_volume 78.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.64 0.64 0.28 1.0\n Si Si1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Nd\nFe 1 3.2\nFe 2 2.8 1 63\nSi 3 2.3 2 51 1 83\nSi 2 2.3 3 51 1 97", + "mbid": "mb-log-kvrh-01304", + "atom_sequences": "Nd Fe Fe Si Si", + "atom_sequences_plusplus": "Nd Fe Fe Si Si 4.02 4.02 5.65 110 110 90", + "crystal_text_llm": "4.0 4.0 5.6\n110 110 89\nNd\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nSi\n0.64 0.64 0.28\nSi\n0.36 0.36 0.72", + "slices": "Nd Fe Fe Si Si 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nSr (4c) [H].[H].[H].[H].[H].[H].[H].[SrH2]\nH (4c) [H].[H].[SrH].[SrH2].[SrH2].[SrH2]\nH (4c) [H].[Sr].[SrH].[SrH].[SrH2].[SrH2]", + "composition": "H8Sr4", + "cif_symmetrized": "data_SrH2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.37\n_cell_length_b 3.86\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrH2\n_chemical_formula_sum 'Sr4 H8'\n_cell_volume 179.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.24 0.75 0.61 1.0\n H H1 4 0.03 0.25 0.82 1.0\n H H2 4 0.14 0.25 0.43 1.0\n", + "cif_p1": "data_SrH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.37\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrH2\n_chemical_formula_sum 'Sr4 H8'\n_cell_volume 179.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.25 0.76 0.61 1.0\n Sr Sr9 1 0.75 0.24 0.39 1.0\n Sr Sr10 1 0.25 0.26 0.89 1.0\n Sr Sr11 1 0.75 0.74 0.11 1.0\n H H0 1 0.25 0.53 0.32 1.0\n H H1 1 0.75 0.47 0.68 1.0\n H H2 1 0.25 0.03 0.18 1.0\n H H3 1 0.75 0.97 0.82 1.0\n H H4 1 0.75 0.36 0.07 1.0\n H H5 1 0.25 0.64 0.93 1.0\n H H6 1 0.75 0.86 0.43 1.0\n H H7 1 0.25 0.14 0.57 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nSr 1 3.8 2 62\nSr 2 3.8 1 62 3 -180\nH 1 2.6 2 39 4 56\nH 2 2.6 1 39 3 -56\nH 2 2.8 5 75 4 -114\nH 1 2.8 6 75 3 114\nH 2 2.4 4 40 5 106\nH 1 2.4 3 40 6 -106\nH 1 2.4 4 32 5 156\nH 2 2.4 3 32 6 -156", + "mbid": "mb-log-kvrh-01320", + "atom_sequences": "Sr Sr Sr Sr H H H H H H H H", + "atom_sequences_plusplus": "Sr Sr Sr Sr H H H H H H H H 3.86 6.37 7.3 90 90 90", + "crystal_text_llm": "3.9 6.4 7.3\n90 90 90\nSr\n0.25 0.76 0.61\nSr\n0.75 0.24 0.39\nSr\n0.25 0.26 0.89\nSr\n0.75 0.74 0.11\nH\n0.25 0.53 0.32\nH\n0.75 0.47 0.68\nH\n0.25 0.03 0.18\nH\n0.75 0.97 0.82\nH\n0.75 0.36 0.07\nH\n0.25 0.64 0.93\nH\n0.75 0.86 0.43\nH\n0.25 0.14 0.57", + "slices": "Sr Sr Sr Sr H H H H H H H H 0 5 - o o 0 5 o o o 0 10 - o o 0 10 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 9 o o o 0 11 o + o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 4 o o o 1 4 + o o 1 10 o - o 1 8 o o o 1 5 o o o 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 8 - o + 2 8 o o + 2 11 o o o 2 6 o o + 2 9 o o o 3 9 o o - 3 9 + o - 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 8 o o o 3 7 o o - 3 10 o o o 4 8 - o o 4 8 o o o 4 5 - o o 4 5 o o o 4 10 - o o 4 10 o o o 4 11 o o o 4 9 o o - 5 11 o o o 5 11 + o o 5 9 o o o 5 9 + o o 5 8 o o + 5 10 o o o 6 7 - - - 6 7 o - - 6 10 - - o 6 10 o - o 6 8 - o o 6 8 o o o 6 9 o - - 6 11 o o o 7 9 o o o 7 9 + o o 7 11 o + o 7 11 + + o 7 10 o o o 7 8 o + + 8 9 o o - 8 9 + o - 10 11 o + o 10 11 + + o " + }, + { + "local_env": "Pa-3\nMn (4a) [Te][Mn]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Te][Mn]([Te][Mn]([Te])[Te])[Te].[Te][Mn][Te].[Te]", + "composition": "Mn4Te8", + "cif_symmetrized": "data_MnTe2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural MnTe2\n_chemical_formula_sum 'Mn4 Te8'\n_cell_volume 299.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.0 1.0\n Te Te1 8 0.13 0.63 0.87 1.0\n", + "cif_p1": "data_MnTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTe2\n_chemical_formula_sum 'Mn4 Te8'\n_cell_volume 299.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.0 0.5 0.5 1.0\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Te Te8 1 0.63 0.63 0.63 1.0\n Te Te9 1 0.87 0.37 0.13 1.0\n Te Te10 1 0.13 0.87 0.37 1.0\n Te Te11 1 0.37 0.13 0.87 1.0\n", + "zmatrix": "Mn\nMn 1 4.7\nMn 1 4.7 2 60\nMn 1 4.7 2 60 3 -71\nTe 2 2.8 3 31 4 -15\nTe 4 2.8 5 96 2 80\nTe 2 2.8 5 96 3 80\nTe 3 2.8 5 96 4 80\nTe 5 3.1 6 60 7 -49\nTe 3 2.8 7 37 5 179\nTe 4 2.8 8 37 6 80\nTe 2 2.8 6 37 5 179", + "mbid": "mb-log-kvrh-01324", + "atom_sequences": "Mn Mn Mn Mn Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Mn Mn Mn Mn Te Te Te Te Te Te Te Te 6.69 6.69 6.69 90 90 90", + "crystal_text_llm": "6.7 6.7 6.7\n90 90 90\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nMn\n0.00 0.50 0.50\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nTe\n0.63 0.63 0.63\nTe\n0.87 0.37 0.13\nTe\n0.13 0.87 0.37\nTe\n0.37 0.13 0.87", + "slices": "Mn Mn Mn Mn Te Te Te Te Te Te Te Te 0 7 - - o 0 6 - o - 0 9 - o o 0 5 o - - 0 10 o - o 0 11 o o - 1 10 o - o 1 4 o o o 1 11 o o o 1 7 o - o 1 8 o - o 1 6 o o o 2 11 o o - 2 4 o o o 2 5 o o - 2 9 o o o 2 8 o o - 2 7 o o o 3 9 - o o 3 6 - o o 3 8 - o o 3 4 o o o 3 10 o o o 3 5 o o o 4 8 o o o 5 9 - o + 6 10 + - o 7 11 o + - " + }, + { + "local_env": "Cmcm\nO (2a) [Re]O[Re]\nBi (2c) [O][Bi]([O])[O].[O].[O].[O]\nRe (2c) [O][Re]([O])([O])([O])([O])[O]\nO (2c) [Re]O[Re]\nO (4f) [Bi]O[Bi]1O[Re](O1)([O])([O])[O].[O][Bi]", + "composition": "Bi2O8Re2", + "cif_symmetrized": "data_ReBiO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.86\n_cell_length_b 15.35\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ReBiO4\n_chemical_formula_sum 'Re4 Bi4 O16'\n_cell_volume 332.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 4 0.0 0.08 0.25 1.0\n Bi Bi1 4 0.0 0.31 0.25 1.0\n O O2 8 0.0 0.19 0.02 1.0\n O O3 4 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_ReBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 5.6\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBiO4\n_chemical_formula_sum 'Re2 Bi2 O8'\n_cell_volume 166.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re8 1 0.92 0.25 0.84 1.0\n Re Re9 1 0.08 0.75 0.16 1.0\n Bi Bi10 1 0.69 0.25 0.38 1.0\n Bi Bi11 1 0.31 0.75 0.62 1.0\n O O0 1 0.81 0.02 0.63 1.0\n O O1 1 0.19 0.98 0.37 1.0\n O O2 1 0.19 0.52 0.37 1.0\n O O3 1 0.81 0.48 0.63 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.41 0.25 0.82 1.0\n O O7 1 0.59 0.75 0.18 1.0\n", + "zmatrix": "Re\nRe 1 6.2\nBi 1 3.5 2 33\nBi 2 3.5 1 33 3 180\nO 1 2.1 3 39 4 145\nO 2 2.1 4 39 3 -145\nO 2 2.1 4 39 3 35\nO 1 2.1 3 39 4 -35\nO 3 3.8 7 78 2 -72\nO 2 1.9 9 25 7 180\nO 1 1.9 5 88 8 88\nO 2 1.9 10 92 7 88", + "mbid": "mb-log-kvrh-01341", + "atom_sequences": "Re Re Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "Re Re Bi Bi O O O O O O O O 3.86 5.6 7.91 90 104 90", + "crystal_text_llm": "3.9 5.6 7.9\n90 104 90\nRe\n0.92 0.25 0.84\nRe\n0.08 0.75 0.16\nBi\n0.69 0.25 0.38\nBi\n0.31 0.75 0.62\nO\n0.81 0.02 0.63\nO\n0.19 0.98 0.37\nO\n0.19 0.52 0.37\nO\n0.81 0.48 0.63\nO\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.41 0.25 0.82\nO\n0.59 0.75 0.18", + "slices": "Re Re Bi Bi O O O O O O O O 0 4 o o o 0 7 o o o 0 10 o o o 0 10 + o o 0 8 + o + 0 9 + o + 1 9 o o o 1 8 o + o 1 11 - o o 1 11 o o o 1 6 o o o 1 5 o o o 2 5 o - o 2 5 + - o 2 6 o o o 2 6 + o o 2 4 o o o 2 7 o o o 3 6 o o o 3 7 - o o 3 7 o o o 3 5 o o o 3 4 - + o 3 4 o + o 4 5 o - o 4 5 + - o 4 10 o o o 4 10 + o o 4 7 o o o 5 11 - o o 5 11 o o o 5 6 o o o 6 7 - o o 6 7 o o o 6 11 - o o 6 11 o o o 7 10 o o o 7 10 + o o " + }, + { + "local_env": "P4/nmm\nCu (2a) [Hf]1234[Hf]567[Si]893[Cu]3%101[Cu]1%11%129[Si]945[Cu@]42[Si]23%11[Hf]35%10[Cu]681[Si]1%125[Cu@@]79[Hf]4231\nSi (2b) [Hf]12[Si]3[Hf]4[Hf@]56[Si]1[Si]1735[Hf@]2([Si]41)[Si]67\nSi (2c) [Hf]123[Hf]456[Cu]783[Cu]392[Hf]2%101[Hf]14[Cu]457[Si]6832[Cu]9%1014\nHf (2c) [Si]1[Si][Si]2[Si]1[Hf]1342[Si]2[Cu@]56[Si]4[Cu@]46[Si]3[Cu@]34[Si]1[Cu@]253", + "composition": "Cu2Hf2Si4", + "cif_symmetrized": "data_HfCuSi2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfCuSi2\n_chemical_formula_sum 'Hf2 Cu2 Si4'\n_cell_volume 122.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.27 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.0 0.5 1.0\n Si Si3 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_HfCuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCuSi2\n_chemical_formula_sum 'Hf2 Cu2 Si4'\n_cell_volume 122.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.75 0.75 0.27 1.0\n Hf Hf7 1 0.25 0.25 0.73 1.0\n Cu Cu4 1 0.75 0.25 0.0 1.0\n Cu Cu5 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.25 0.75 0.5 1.0\n Si Si1 1 0.75 0.25 0.5 1.0\n Si Si2 1 0.25 0.25 0.18 1.0\n Si Si3 1 0.75 0.75 0.82 1.0\n", + "zmatrix": "Hf\nHf 1 4.9\nCu 1 3.0 2 116\nCu 3 2.6 1 64 2 104\nSi 1 2.8 2 28 4 61\nSi 5 2.6 1 62 2 0\nSi 3 2.4 4 57 1 68\nSi 2 2.7 5 77 6 83", + "mbid": "mb-log-kvrh-01343", + "atom_sequences": "Hf Hf Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Cu Cu Si Si Si Si 3.69 3.69 8.96 90 90 90", + "crystal_text_llm": "3.7 3.7 9.0\n90 90 90\nHf\n0.75 0.75 0.27\nHf\n0.25 0.25 0.73\nCu\n0.75 0.25 0.00\nCu\n0.25 0.75 0.00\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50\nSi\n0.25 0.25 0.18\nSi\n0.75 0.75 0.82", + "slices": "Hf Hf Cu Cu Si Si Si Si 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 o o o 1 2 - o + 1 2 o o + 1 4 o - o 1 4 o o o 1 3 o - + 1 3 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 6 o o o 2 6 + o o 2 7 o - - 2 7 o o - 3 7 - o - 3 7 o o - 3 6 o o o 3 6 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nPd (2d) [P][Pd]([P])([P])[P]\nP (4j) [P][P]1([P])[Pd][Pd]1\nBa (1a)", + "composition": "BaP4Pd2", + "cif_symmetrized": "data_Ba(P2Pd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.89\n_cell_length_b 6.89\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(P2Pd)2\n_chemical_formula_sum 'Ba2 P8 Pd4'\n_cell_volume 285.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n P P1 8 0.0 0.23 0.5 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(P2Pd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 105.94\n_cell_angle_beta 105.94\n_cell_angle_gamma 116.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(P2Pd)2\n_chemical_formula_sum 'Ba1 P4 Pd2'\n_cell_volume 142.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n P P3 1 0.5 0.27 0.77 1.0\n P P4 1 0.27 0.5 0.77 1.0\n P P5 1 0.73 0.5 0.23 1.0\n P P6 1 0.5 0.73 0.23 1.0\n Pd Pd1 1 0.75 0.25 0.5 1.0\n Pd Pd2 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nP 1 3.9\nP 2 2.2 1 74\nP 1 3.4 2 66 3 104\nP 4 2.2 1 71 3 -68\nPd 4 2.4 2 34 1 -111\nPd 3 2.4 5 34 1 -111", + "mbid": "mb-log-kvrh-01345", + "atom_sequences": "Ba P P P P Pd Pd", + "atom_sequences_plusplus": "Ba P P P P Pd Pd 5.72 5.72 5.72 105 105 116", + "crystal_text_llm": "5.7 5.7 5.7\n105 105 116\nBa\n0.00 0.00 0.00\nP\n0.50 0.27 0.77\nP\n0.27 0.50 0.77\nP\n0.73 0.50 0.23\nP\n0.50 0.73 0.23\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Ba P P P P Pd Pd 0 6 - - - 0 6 o o o 0 6 o - - 0 6 o - o 0 4 - - - 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o o - 0 2 o o o 0 2 o - - 0 1 - - - 0 1 - o - 0 1 o o - 0 1 o o o 0 5 - o - 0 5 - o o 0 5 - - - 0 5 o o o 0 3 - o o 0 3 - - - 0 3 - - o 0 3 o o o 1 2 o o o 1 5 o o o 1 6 o - o 1 3 o o + 2 5 - o o 2 6 o o o 2 4 o o + 3 4 o o o 3 5 o o o 3 6 + o o 4 5 o + o 4 6 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) [Hf]O[Hf]1O[Hf]2O[Hf](O1)O2\nHf (4e) [O][Hf]([O])([O])([O])([O])[O].[O]\nO (4e) [O][Hf]1O[Hf]([O])O[Hf](O1)([O])[O]", + "composition": "Hf4O8", + "cif_symmetrized": "data_HfO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.14\n_cell_length_b 5.2\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf4 O8'\n_cell_volume 140.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.28 0.04 0.21 1.0\n O O1 4 0.07 0.17 0.85 1.0\n O O2 4 0.45 0.74 0.98 1.0\n", + "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.2\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf4 O8'\n_cell_volume 140.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.28 0.46 0.71 1.0\n Hf Hf9 1 0.72 0.96 0.79 1.0\n Hf Hf10 1 0.72 0.54 0.29 1.0\n Hf Hf11 1 0.28 0.04 0.21 1.0\n O O0 1 0.45 0.74 0.98 1.0\n O O1 1 0.55 0.24 0.52 1.0\n O O2 1 0.55 0.26 0.02 1.0\n O O3 1 0.45 0.76 0.48 1.0\n O O4 1 0.07 0.33 0.35 1.0\n O O5 1 0.93 0.83 0.15 1.0\n O O6 1 0.93 0.67 0.65 1.0\n O O7 1 0.07 0.17 0.85 1.0\n", + "zmatrix": "Hf\nHf 1 3.5\nHf 2 3.4 1 61\nHf 1 3.4 3 60 2 -180\nO 1 2.2 2 37 3 166\nO 1 2.2 4 40 3 -45\nO 3 2.2 4 37 6 151\nO 3 2.2 2 40 1 45\nO 4 2.0 1 36 6 -155\nO 3 2.0 8 102 7 127\nO 2 2.0 3 36 8 155\nO 1 2.0 9 84 6 -105", + "mbid": "mb-log-kvrh-01349", + "atom_sequences": "Hf Hf Hf Hf O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf O O O O O O O O 5.14 5.2 5.33 90 99 90", + "crystal_text_llm": "5.1 5.2 5.3\n90 99 90\nHf\n0.28 0.46 0.71\nHf\n0.72 0.96 0.79\nHf\n0.72 0.54 0.29\nHf\n0.28 0.04 0.21\nO\n0.45 0.74 0.98\nO\n0.55 0.24 0.52\nO\n0.55 0.26 0.02\nO\n0.45 0.76 0.48\nO\n0.07 0.33 0.35\nO\n0.93 0.83 0.15\nO\n0.93 0.67 0.65\nO\n0.07 0.17 0.85", + "slices": "Hf Hf Hf Hf O O O O O O O O 0 8 o o o 0 11 o o o 0 10 - o o 0 5 o o o 0 6 o o + 0 7 o o o 0 4 o o o 1 7 o o o 1 4 o o o 1 5 o + o 1 6 o + + 1 10 o o o 1 9 o o + 1 11 + + o 2 6 o o o 2 5 o o o 2 4 o o - 2 7 o o o 2 8 + o o 2 9 o o o 2 10 o o o 3 9 - - o 3 11 o o - 3 8 o o o 3 4 o - - 3 7 o - o 3 6 o o o 3 5 o o o 4 6 o o + 4 7 o o o 4 7 o o + 4 9 o o + 5 7 o - o 5 8 o o o 5 6 o o o 5 6 o o + 6 11 o o - 7 10 o o o " + }, + { + "local_env": "Pca2_1\nF (4a) F[Se]\nF (4a) F[Se]\nO (4a) O=[Se]\nSe (4a) [O][Se]F.[F]", + "composition": "F8O4Se4", + "cif_symmetrized": "data_SeOF2\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 5.77\n_cell_length_b 7.82\n_cell_length_c 6.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural SeOF2\n_chemical_formula_sum 'Se4 O4 F8'\n_cell_volume 287.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 4 0.04 0.81 0.26 1.0\n O O1 4 0.25 0.9 0.89 1.0\n F F2 4 0.13 0.27 0.97 1.0\n F F3 4 0.16 0.6 0.21 1.0\n", + "cif_p1": "data_SeOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 6.36\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SeOF2\n_chemical_formula_sum 'Se4 O4 F8'\n_cell_volume 287.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se12 1 0.46 0.76 0.19 1.0\n Se Se13 1 0.54 0.26 0.81 1.0\n Se Se14 1 0.04 0.26 0.19 1.0\n Se Se15 1 0.96 0.76 0.81 1.0\n O O0 1 0.25 0.39 0.1 1.0\n O O1 1 0.25 0.89 0.1 1.0\n O O2 1 0.75 0.39 0.9 1.0\n O O3 1 0.75 0.89 0.9 1.0\n F F4 1 0.13 0.97 0.73 1.0\n F F5 1 0.63 0.97 0.27 1.0\n F F6 1 0.87 0.47 0.27 1.0\n F F7 1 0.37 0.47 0.73 1.0\n F F8 1 0.84 0.71 0.6 1.0\n F F9 1 0.16 0.21 0.4 1.0\n F F10 1 0.66 0.21 0.6 1.0\n F F11 1 0.34 0.71 0.4 1.0\n", + "zmatrix": "Se\nSe 1 5.8\nSe 1 4.0 2 67\nSe 2 4.0 1 67 3 180\nO 3 1.6 1 32 2 -121\nO 1 1.6 5 90 3 -83\nO 2 1.6 4 32 1 172\nO 4 1.6 7 90 2 83\nF 8 3.9 1 55 4 -167\nF 1 1.8 6 101 5 -180\nF 1 3.1 10 87 5 -15\nF 2 1.8 7 101 9 9\nF 4 1.8 8 102 11 5\nF 3 1.8 5 102 12 -22\nF 2 1.8 12 92 7 -103\nF 1 1.8 10 92 6 -103", + "mbid": "mb-log-kvrh-01351", + "atom_sequences": "Se Se Se Se O O O O F F F F F F F F", + "atom_sequences_plusplus": "Se Se Se Se O O O O F F F F F F F F 5.77 6.36 7.82 90 90 90", + "crystal_text_llm": "5.8 6.4 7.8\n90 90 90\nSe\n0.46 0.76 0.19\nSe\n0.54 0.26 0.81\nSe\n0.04 0.26 0.19\nSe\n0.96 0.76 0.81\nO\n0.25 0.39 0.10\nO\n0.25 0.89 0.10\nO\n0.75 0.39 0.90\nO\n0.75 0.89 0.90\nF\n0.13 0.97 0.73\nF\n0.63 0.97 0.27\nF\n0.87 0.47 0.27\nF\n0.37 0.47 0.73\nF\n0.84 0.71 0.60\nF\n0.16 0.21 0.40\nF\n0.66 0.21 0.60\nF\n0.34 0.71 0.40", + "slices": "Se Se Se Se O O O O F F F F F F F F 0 15 o o o 0 5 o o o 0 9 o o o 1 11 o o o 1 14 o o o 1 6 o o o 2 10 - o o 2 13 o o o 2 4 o o o 3 12 o o o 3 7 o o o 3 8 + o o " + }, + { + "local_env": "Pnma\nSi (4c) [Rh]12[Rh@@]34[Rh@@]56[Rh]783[Rh]392[Si]2%10%117[Rh@@]71[Rh]452[Rh]16%11[Rh]3%107[Rh@@]891\nRh (4c) [Rh]12[Si@@]34[Rh]562[Si@@]21[Rh]1783[Rh]345[Si@@]45[Rh@@]98[Si]1[Rh@@]17[Si@@]78[Rh@]62[Rh]347[Rh]5918\nRh (4c) [Si]12[Rh@]34[Rh]567[Si]893[Rh]3%102[Si]2%11%12[Rh]%13%141[Si]145[Rh]83%11%14[Si]34([Rh@]2%13[Rh@]613)[Rh@]%10%12[Rh@@]794", + "composition": "Rh8Si4", + "cif_symmetrized": "data_SiRh2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.51\n_cell_length_b 3.97\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiRh2\n_chemical_formula_sum 'Si4 Rh8'\n_cell_volume 162.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.22 0.75 0.39 1.0\n Rh Rh1 4 0.03 0.75 0.7 1.0\n Rh Rh2 4 0.16 0.75 0.07 1.0\n", + "cif_p1": "data_SiRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 5.51\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh2\n_chemical_formula_sum 'Si4 Rh8'\n_cell_volume 162.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.78 0.39 1.0\n Si Si1 1 0.75 0.22 0.61 1.0\n Si Si2 1 0.25 0.28 0.11 1.0\n Si Si3 1 0.75 0.72 0.89 1.0\n Rh Rh4 1 0.75 0.03 0.3 1.0\n Rh Rh5 1 0.25 0.97 0.7 1.0\n Rh Rh6 1 0.75 0.53 0.2 1.0\n Rh Rh7 1 0.25 0.47 0.8 1.0\n Rh Rh8 1 0.25 0.34 0.43 1.0\n Rh Rh9 1 0.75 0.66 0.57 1.0\n Rh Rh10 1 0.25 0.84 0.07 1.0\n Rh Rh11 1 0.75 0.16 0.93 1.0\n", + "zmatrix": "Si\nSi 1 4.0\nSi 1 3.5 2 69\nSi 2 3.5 1 69 3 -180\nRh 2 2.5 3 40 1 -158\nRh 1 2.5 4 40 2 158\nRh 3 2.5 1 53 5 -54\nRh 4 2.5 2 53 6 54\nRh 1 2.4 3 44 2 -32\nRh 2 2.4 4 44 1 32\nRh 1 2.4 7 64 3 -73\nRh 2 2.4 8 64 4 73", + "mbid": "mb-log-kvrh-01352", + "atom_sequences": "Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh 3.97 5.51 7.45 90 90 90", + "crystal_text_llm": "4.0 5.5 7.4\n90 90 90\nSi\n0.25 0.78 0.39\nSi\n0.75 0.22 0.61\nSi\n0.25 0.28 0.11\nSi\n0.75 0.72 0.89\nRh\n0.75 0.03 0.30\nRh\n0.25 0.97 0.70\nRh\n0.75 0.53 0.20\nRh\n0.25 0.47 0.80\nRh\n0.25 0.34 0.43\nRh\n0.75 0.66 0.57\nRh\n0.25 0.84 0.07\nRh\n0.75 0.16 0.93", + "slices": "Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh 0 6 - o o 0 6 o o o 0 9 - o o 0 9 o o o 0 4 - + o 0 4 o + o 0 8 o o o 0 10 o o o 0 5 o o o 1 5 o - o 1 5 + - o 1 8 o o o 1 8 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 11 o o o 1 9 o o o 2 11 - o - 2 11 o o - 2 4 - o o 2 4 o o o 2 6 - o o 2 6 o o o 2 10 o - o 2 7 o o - 2 8 o o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 10 o o + 3 10 + o + 3 9 o o o 3 6 o o + 3 11 o + o 4 10 o - o 4 10 + - o 4 8 o o o 4 8 + o o 4 6 o - o 4 6 o o o 4 9 o - o 4 11 o o - 5 9 - o o 5 9 o o o 5 11 - + o 5 11 o + o 5 10 o o + 5 7 o o o 5 7 o + o 5 8 o + o 6 8 o o o 6 8 + o o 6 10 o o o 6 10 + o o 6 11 o o - 6 9 o o o 7 11 - o o 7 11 o o o 7 9 - o o 7 9 o o o 7 8 o o o 7 10 o o + 8 9 - o o 8 9 o o o 10 11 - + - 10 11 o + - " + }, + { + "local_env": "P-1\nO (2i) [B]O\nO (2i) [B]O\nO (2i) [B]O\nO (2i) [B]O\nO (2i) [B]O\nO (2i) [B]O\nH (2i) [OH]\nH (2i) [OH]\nH (2i) [OH]\nH (2i) [OH]\nH (2i) [OH]\nH (2i) [OH]\nB (2i) [O]B([O])[O]\nB (2i) [O]B([O])[O]", + "composition": "B4H12O12", + "cif_symmetrized": "data_B(HO)3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.88\n_cell_length_b 6.97\n_cell_length_c 6.97\n_cell_angle_alpha 60.06\n_cell_angle_beta 77.01\n_cell_angle_gamma 79.51\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural B(HO)3\n_chemical_formula_sum 'B4 H12 O12'\n_cell_volume 281.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.24 0.45 0.24 1.0\n B B1 2 0.26 0.78 0.57 1.0\n H H2 2 0.24 0.76 0.98 1.0\n H H3 2 0.25 0.41 0.55 1.0\n H H4 2 0.25 0.47 0.84 1.0\n H H5 2 0.25 0.82 0.27 1.0\n H H6 2 0.26 0.18 0.2 1.0\n H H7 2 0.26 0.05 0.62 1.0\n O O8 2 0.24 0.68 0.14 1.0\n O O9 2 0.25 0.32 0.47 1.0\n O O10 2 0.25 0.35 0.11 1.0\n O O11 2 0.25 0.55 0.68 1.0\n O O12 2 0.26 0.88 0.7 1.0\n O O13 2 0.26 0.91 0.35 1.0\n", + "cif_p1": "data_B(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.88\n_cell_length_b 6.97\n_cell_length_c 6.98\n_cell_angle_alpha 119.99\n_cell_angle_beta 92.46\n_cell_angle_gamma 100.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B(HO)3\n_chemical_formula_sum 'B4 H12 O12'\n_cell_volume 281.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B12 1 0.76 0.69 0.24 1.0\n B B13 1 0.24 0.31 0.76 1.0\n B B14 1 0.26 0.65 0.43 1.0\n B B15 1 0.74 0.35 0.57 1.0\n H H0 1 0.76 0.73 0.98 1.0\n H H1 1 0.26 0.34 0.38 1.0\n H H2 1 0.74 0.66 0.62 1.0\n H H3 1 0.25 0.69 0.16 1.0\n H H4 1 0.24 0.27 0.02 1.0\n H H5 1 0.75 0.96 0.55 1.0\n H H6 1 0.25 0.04 0.45 1.0\n H H7 1 0.74 0.38 0.2 1.0\n H H8 1 0.26 0.62 0.8 1.0\n H H9 1 0.75 0.09 0.27 1.0\n H H10 1 0.25 0.91 0.73 1.0\n H H11 1 0.75 0.31 0.84 1.0\n O O16 1 0.76 0.82 0.14 1.0\n O O17 1 0.75 0.79 0.47 1.0\n O O18 1 0.25 0.21 0.53 1.0\n O O19 1 0.75 0.46 0.11 1.0\n O O20 1 0.25 0.54 0.89 1.0\n O O21 1 0.74 0.25 0.35 1.0\n O O22 1 0.26 0.75 0.65 1.0\n O O23 1 0.75 0.23 0.68 1.0\n O O24 1 0.25 0.77 0.32 1.0\n O O25 1 0.74 0.58 0.7 1.0\n O O26 1 0.26 0.42 0.3 1.0\n O O27 1 0.24 0.18 0.86 1.0\n", + "zmatrix": "B\nB 1 6.3\nB 1 3.7 2 37\nB 2 3.7 1 37 3 180\nH 4 2.7 2 71 3 87\nH 3 2.0 2 37 4 68\nH 4 2.0 5 56 1 -2\nH 3 2.0 6 120 1 65\nH 6 2.3 8 47 3 179\nH 1 2.0 7 56 3 80\nH 2 2.0 6 56 4 -80\nH 1 2.0 7 64 4 2\nH 2 2.0 6 64 3 -2\nH 4 2.0 12 56 7 -179\nH 3 2.0 13 56 8 22\nH 4 2.0 5 64 7 -180\nO 1 1.4 10 93 12 179\nO 10 1.0 1 38 7 1\nO 11 1.0 2 38 6 -1\nO 12 1.0 1 38 18 -180\nO 13 1.0 2 38 19 180\nO 14 1.0 4 38 12 -3\nO 15 1.0 3 38 13 3\nO 16 1.0 4 38 22 0\nO 8 1.0 3 38 23 0\nO 7 1.0 4 38 5 -4\nO 6 1.0 3 38 9 4\nO 2 1.4 21 120 19 180", + "mbid": "mb-log-kvrh-01357", + "atom_sequences": "B B B B H H H H H H H H H H H H O O O O O O O O O O O O", + "atom_sequences_plusplus": "B B B B H H H H H H H H H H H H O O O O O O O O O O O O 6.88 6.97 6.98 119 92 100", + "crystal_text_llm": "6.9 7.0 7.0\n119 92 100\nB\n0.76 0.69 0.24\nB\n0.24 0.31 0.76\nB\n0.26 0.65 0.43\nB\n0.74 0.35 0.57\nH\n0.76 0.73 0.98\nH\n0.26 0.34 0.38\nH\n0.74 0.66 0.62\nH\n0.25 0.69 0.16\nH\n0.24 0.27 0.02\nH\n0.75 0.96 0.55\nH\n0.25 0.04 0.45\nH\n0.74 0.38 0.20\nH\n0.26 0.62 0.80\nH\n0.75 0.09 0.27\nH\n0.25 0.91 0.73\nH\n0.75 0.31 0.84\nO\n0.76 0.82 0.14\nO\n0.75 0.79 0.47\nO\n0.25 0.21 0.53\nO\n0.75 0.46 0.11\nO\n0.25 0.54 0.89\nO\n0.74 0.25 0.35\nO\n0.26 0.75 0.65\nO\n0.75 0.23 0.68\nO\n0.25 0.77 0.32\nO\n0.74 0.58 0.70\nO\n0.26 0.42 0.30\nO\n0.24 0.18 0.86", + "slices": "B B B B H H H H H H H H H H H H O O O O O O O O O O O O 0 16 o o o 0 17 o o o 0 19 o o o 1 20 o o o 1 18 o o o 1 27 o o o 2 24 o o o 2 22 o o o 2 26 o o o 3 25 o o o 3 21 o o o 3 23 o o o 4 16 o o + 5 26 o o o 6 25 o o o 7 24 o o o 8 27 o o - 9 17 o o o 10 18 o o o 11 19 o o o 12 20 o o o 13 21 o o o 14 22 o o o 15 23 o o o " + }, + { + "local_env": "I-42m\nP (1a) [S][P]([S])([S])[S]\nK (1b) [S][K].[S].[S].[S].[S].[S].[S].[S]\nAg (2d) [S][Ag]([S])([S])[S]\nS (4i) [P][S]([Ag])[Ag]", + "composition": "Ag2KPS4", + "cif_symmetrized": "data_KAg2PS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural KAg2PS4\n_chemical_formula_sum 'K2 Ag4 P2 S8'\n_cell_volume 376.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.5 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n P P2 2 0.0 0.0 0.0 1.0\n S S3 8 0.18 0.18 0.86 1.0\n", + "cif_p1": "data_KAg2PS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 6.35\n_cell_angle_alpha 95.13\n_cell_angle_beta 117.08\n_cell_angle_gamma 117.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAg2PS4\n_chemical_formula_sum 'K1 Ag2 P1 S4'\n_cell_volume 188.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K5 1 0.0 0.5 0.5 1.0\n Ag Ag6 1 0.5 0.25 0.75 1.0\n Ag Ag7 1 0.5 0.75 0.25 1.0\n P P0 1 0.0 0.0 0.0 1.0\n S S1 1 0.0 0.68 0.04 1.0\n S S2 1 0.0 0.04 0.68 1.0\n S S3 1 0.64 0.96 0.96 1.0\n S S4 1 0.36 0.32 0.32 1.0\n", + "zmatrix": "K\nAg 1 3.9\nAg 1 3.9 2 73\nP 2 3.9 3 54 1 85\nS 3 2.6 1 54 4 94\nS 2 2.6 1 54 4 -94\nS 1 3.2 3 69 2 74\nS 4 2.1 2 37 3 13", + "mbid": "mb-log-kvrh-01368", + "atom_sequences": "K Ag Ag P S S S S", + "atom_sequences_plusplus": "K Ag Ag P S S S S 6.35 6.35 6.35 95 117 117", + "crystal_text_llm": "6.4 6.4 6.4\n95 117 117\nK\n0.00 0.50 0.50\nAg\n0.50 0.25 0.75\nAg\n0.50 0.75 0.25\nP\n0.00 0.00 0.00\nS\n0.00 0.68 0.04\nS\n0.00 0.04 0.68\nS\n0.64 0.96 0.96\nS\n0.36 0.32 0.32", + "slices": "K Ag Ag P S S S S 0 1 - o - 0 1 - o o 0 1 o o o 0 1 o + o 0 6 - - - 0 6 o o o 0 7 - o o 0 7 o o o 0 2 - - o 0 2 - o o 0 2 o o o 0 2 o o + 0 4 o o o 0 4 o o + 0 5 o + o 0 5 o o o 1 5 o o o 1 7 o o o 1 6 o - o 1 4 + o + 2 4 o o o 2 7 o o o 2 6 o o - 2 5 + + o 3 6 - - - 3 5 o o - 3 4 o - o 3 7 o o o " + }, + { + "local_env": "Cmcm\nBa (2c) [Si]1[Ni]2[Ni]1[Si]1[Ba][Si]([Ba]1)[Ni@@]13[Ni@@]([Si]4[Ba][Si]2[Ba]4)([Si]1)[Ba]3.[Si].[Si]\nNi (4e) [Ni]1[Si]2[Ni]3[Ni]4562[Si]1[Si]4[Ni]6[Si]35\nSi (4f) [Si]12[Ni]3[Si]452[Ni]1[Ni]5[Ni]34", + "composition": "Ba2Ni4Si4", + "cif_symmetrized": "data_Ba(SiNi)2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.5\n_cell_length_b 5.36\n_cell_length_c 11.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ba(SiNi)2\n_chemical_formula_sum 'Ba4 Si8 Ni8'\n_cell_volume 398.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.2 0.25 1.0\n Si Si1 8 0.0 0.31 0.57 1.0\n Ni Ni2 8 0.2 0.0 0.0 1.0\n", + "cif_p1": "data_Ba(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 11.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(SiNi)2\n_chemical_formula_sum 'Ba2 Si4 Ni4'\n_cell_volume 199.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.8 0.8 0.75 1.0\n Ba Ba9 1 0.2 0.2 0.25 1.0\n Si Si0 1 0.69 0.69 0.43 1.0\n Si Si1 1 0.31 0.31 0.93 1.0\n Si Si2 1 0.69 0.69 0.07 1.0\n Si Si3 1 0.31 0.31 0.57 1.0\n Ni Ni4 1 0.8 0.2 0.0 1.0\n Ni Ni5 1 0.2 0.8 0.5 1.0\n Ni Ni6 1 0.8 0.2 0.5 1.0\n Ni Ni7 1 0.2 0.8 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 6.5\nSi 2 3.3 1 22\nSi 1 3.3 3 120 2 0\nSi 2 3.3 3 78 1 180\nSi 3 2.5 1 62 2 0\nNi 5 2.3 2 82 3 123\nNi 3 2.3 6 57 1 -90\nNi 6 2.3 3 57 1 -90\nNi 5 2.3 2 82 7 115", + "mbid": "mb-log-kvrh-01371", + "atom_sequences": "Ba Ba Si Si Si Si Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ba Ba Si Si Si Si Ni Ni Ni Ni 4.21 4.21 11.43 90 90 101", + "crystal_text_llm": "4.2 4.2 11.4\n90 90 101\nBa\n0.80 0.80 0.75\nBa\n0.20 0.20 0.25\nSi\n0.69 0.69 0.43\nSi\n0.31 0.31 0.93\nSi\n0.69 0.69 0.07\nSi\n0.31 0.31 0.57\nNi\n0.80 0.20 0.00\nNi\n0.20 0.80 0.50\nNi\n0.80 0.20 0.50\nNi\n0.20 0.80 0.00", + "slices": "Ba Ba Si Si Si Si Ni Ni Ni Ni 0 7 o o o 0 7 + o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 9 o o + 0 9 + o + 0 4 o o + 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 8 o + o 0 8 o o o 0 6 o + + 0 6 o o + 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 9 o o o 1 9 o - o 1 6 - o o 1 6 o o o 1 7 o o o 1 7 o - o 1 8 - o o 1 8 o o o 1 3 o o - 1 5 o o o 2 5 o o o 2 7 o o o 2 7 + o o 2 8 o o o 2 8 o + o 3 9 o - + 3 9 o o + 3 6 - o + 3 6 o o + 3 4 o o + 4 9 o o o 4 9 + o o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o 5 8 - o o 5 8 o o o 6 9 o - o 6 9 + - o 6 9 + o o 7 8 - o o 7 8 - + o 7 8 o + o " + }, + { + "local_env": "I-4\nZn (1a) [Se][Zn]([Se])([Se])[Se]\nIn (1b) [Se][In]([Se])[Se].[Se]\nIn (1d) [Se][In]([Se])[Se].[Se]\nSe (4g) [Zn][Se][In].[In]", + "composition": "In2Se4Zn", + "cif_symmetrized": "data_Zn(InSe2)2\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Zn(InSe2)2\n_chemical_formula_sum 'Zn2 In4 Se8'\n_cell_volume 397.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n In In1 2 0.0 0.0 0.5 1.0\n In In2 2 0.0 0.5 0.75 1.0\n Se Se3 8 0.22 0.74 0.13 1.0\n", + "cif_p1": "data_Zn(InSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 7.16\n_cell_angle_alpha 114.0\n_cell_angle_beta 114.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(InSe2)2\n_chemical_formula_sum 'Zn1 In2 Se4'\n_cell_volume 198.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n In In5 1 0.5 0.5 0.0 1.0\n In In6 1 0.25 0.75 0.5 1.0\n Se Se1 1 0.39 0.35 0.26 1.0\n Se Se2 1 0.87 0.91 0.26 1.0\n Se Se3 1 0.09 0.61 0.74 1.0\n Se Se4 1 0.65 0.13 0.74 1.0\n", + "zmatrix": "Zn\nIn 1 4.1\nIn 2 4.1 1 60\nSe 1 2.5 3 38 2 42\nSe 2 2.6 4 109 3 60\nSe 3 2.6 4 106 1 62\nSe 4 3.9 6 64 3 140", + "mbid": "mb-log-kvrh-01396", + "atom_sequences": "Zn In In Se Se Se Se", + "atom_sequences_plusplus": "Zn In In Se Se Se Se 5.82 5.82 7.16 114 114 90", + "crystal_text_llm": "5.8 5.8 7.2\n114 114 90\nZn\n0.00 0.00 0.00\nIn\n0.50 0.50 0.00\nIn\n0.25 0.75 0.50\nSe\n0.39 0.35 0.26\nSe\n0.87 0.91 0.26\nSe\n0.09 0.61 0.74\nSe\n0.65 0.13 0.74", + "slices": "Zn In In Se Se Se Se 0 4 - - o 0 6 - o - 0 5 o - - 0 3 o o o 1 3 o o o 1 5 o o - 1 6 o o - 1 4 o o o 2 5 o o o 2 4 - o o 2 3 o o o 2 6 o + o " + }, + { + "local_env": "C2/c\nSi (2e) [Ir]1[Ir@]23[Si@@]41[Ir][Ir@@]4([Ca]2)[Ca]3\nIr (4f) [Ca][Si][Ir]1234[Ca][Ir]4([Ca]1)([Ca]2)[Ca][Si]3[Ca]\nCa (4f) [Si][Ir@@]12[Ca][Ir]3[Si][Ir]2[Ca][Ir@@]24[Ir]5([Ca]1)([Ca][Ir]3[Si]45)[Si]2", + "composition": "Ca4Ir4Si2", + "cif_symmetrized": "data_Ca2SiIr2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.76\n_cell_length_b 5.86\n_cell_length_c 7.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Ca2SiIr2\n_chemical_formula_sum 'Ca8 Si4 Ir8'\n_cell_volume 412.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.15 0.13 0.64 1.0\n Si Si1 4 0.0 0.43 0.25 1.0\n Ir Ir2 8 0.13 0.36 0.01 1.0\n", + "cif_p1": "data_Ca2SiIr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 7.34\n_cell_angle_alpha 81.1\n_cell_angle_beta 81.1\n_cell_angle_gamma 61.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiIr2\n_chemical_formula_sum 'Ca4 Si2 Ir4'\n_cell_volume 206.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.72 0.98 0.14 1.0\n Ca Ca1 1 0.02 0.28 0.36 1.0\n Ca Ca2 1 0.28 0.02 0.86 1.0\n Ca Ca3 1 0.98 0.72 0.64 1.0\n Si Si8 1 0.57 0.43 0.75 1.0\n Si Si9 1 0.43 0.57 0.25 1.0\n Ir Ir4 1 0.77 0.49 0.99 1.0\n Ir Ir5 1 0.51 0.23 0.51 1.0\n Ir Ir6 1 0.23 0.51 0.01 1.0\n Ir Ir7 1 0.49 0.77 0.49 1.0\n", + "zmatrix": "Ca\nCa 1 6.8\nCa 2 4.0 1 93\nCa 1 4.0 3 58 2 -180\nSi 4 3.4 3 6 2 67\nSi 2 3.4 1 6 5 -73\nIr 5 2.4 4 60 3 81\nIr 5 2.4 6 39 3 28\nIr 6 2.4 2 60 8 149\nIr 6 2.4 5 39 1 -28", + "mbid": "mb-log-kvrh-01397", + "atom_sequences": "Ca Ca Ca Ca Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Ca Ca Ca Ca Si Si Ir Ir Ir Ir 5.69 5.69 7.34 81 81 61", + "crystal_text_llm": "5.7 5.7 7.3\n81 81 61\nCa\n0.72 0.98 0.14\nCa\n0.02 0.28 0.36\nCa\n0.28 0.02 0.86\nCa\n0.98 0.72 0.64\nSi\n0.57 0.43 0.75\nSi\n0.43 0.57 0.25\nIr\n0.77 0.49 0.99\nIr\n0.51 0.23 0.51\nIr\n0.23 0.51 0.01\nIr\n0.49 0.77 0.49", + "slices": "Ca Ca Ca Ca Si Si Ir Ir Ir Ir 0 6 o o - 0 6 o + - 0 9 o o o 0 5 o o o 0 5 o + o 0 5 + o o 0 8 o + o 0 8 + o o 0 2 o + - 0 2 + + - 0 7 o + o 0 4 o + - 0 1 + + o 1 7 - o o 1 7 o o o 1 3 - - o 1 3 - o o 1 5 - o o 1 5 o - o 1 5 o o o 1 6 - o - 1 9 - o o 1 9 o - o 1 4 - o o 1 8 o o o 2 3 - - o 2 8 o - + 2 8 o o + 2 5 o - + 2 4 - o o 2 4 o - o 2 4 o o o 2 6 - o o 2 6 o - o 2 9 o - o 2 7 o o o 3 6 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 7 o + o 3 7 + o o 3 9 o o o 3 9 + o o 3 5 + o o 3 8 + o + 4 7 o o o 4 8 o o + 4 9 o o o 4 6 o o o 5 8 o o o 5 7 o o o 5 6 o o - 5 9 o o o 6 8 o o + 6 8 + o + 7 9 o - o 7 9 o o o " + }, + { + "local_env": "Cmcm\nIr (2c) [In]12[In]3[Ir]4562[In]1[In]5[In]6[In]34.[Sr].[Sr].[Sr]\nSr (2c) [In][Ir]1([In])[In]2[In][Ir]32([In]1[In]3)[Sr][Ir]12([In][In]2)[In][In]1\nIn (4f) [In]1[Sr][Ir]234[Sr][Ir]5([Sr]1)([In]2)[In]4[Ir]12([In]3[Sr]1)[In]5[Sr]2", + "composition": "In4Ir2Sr2", + "cif_symmetrized": "data_SrIn2Ir\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.34\n_cell_length_b 11.16\n_cell_length_c 8.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrIn2Ir\n_chemical_formula_sum 'Sr4 In8 Ir4'\n_cell_volume 396.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.06 0.75 1.0\n In In1 8 0.0 0.35 0.55 1.0\n Ir Ir2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_SrIn2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.99\n_cell_length_c 8.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn2Ir\n_chemical_formula_sum 'Sr2 In4 Ir2'\n_cell_volume 198.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.06 0.12 0.75 1.0\n Sr Sr1 1 0.94 0.88 0.25 1.0\n In In2 1 0.35 0.69 0.95 1.0\n In In3 1 0.35 0.69 0.55 1.0\n In In4 1 0.65 0.31 0.05 1.0\n In In5 1 0.65 0.31 0.45 1.0\n Ir Ir6 1 0.78 0.56 0.75 1.0\n Ir Ir7 1 0.22 0.44 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 6.3\nIn 1 3.6 2 72\nIn 3 3.2 2 23 1 -56\nIn 2 3.6 4 93 1 39\nIn 4 3.2 5 38 1 39\nIr 3 2.8 4 55 6 26\nIr 5 2.8 6 55 4 -26", + "mbid": "mb-log-kvrh-01403", + "atom_sequences": "Sr Sr In In In In Ir Ir", + "atom_sequences_plusplus": "Sr Sr In In In In Ir Ir 4.34 5.99 8.19 90 90 111", + "crystal_text_llm": "4.3 6.0 8.2\n90 90 111\nSr\n0.06 0.12 0.75\nSr\n0.94 0.88 0.25\nIn\n0.35 0.69 0.95\nIn\n0.35 0.69 0.55\nIn\n0.65 0.31 0.05\nIn\n0.65 0.31 0.45\nIr\n0.78 0.56 0.75\nIr\n0.22 0.44 0.25", + "slices": "Sr Sr In In In In Ir Ir 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - o o 0 5 o o o 0 4 - o + 0 4 o o + 0 6 - o o 0 6 - - o 0 6 o o o 1 2 o o - 1 2 + o - 1 7 o o o 1 7 + o o 1 7 + + o 1 3 o o o 1 3 + o o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o + o 1 5 o o o 1 5 + + o 2 6 - o o 2 6 o o o 2 7 o o + 2 4 - o + 2 4 o + + 2 4 o o + 2 3 o o o 3 7 o o o 3 5 - o o 3 5 o + o 3 5 o o o 3 6 - o o 3 6 o o o 4 7 o o o 4 7 + o o 4 6 o o - 4 5 o o o 5 7 o o o 5 7 + o o 5 6 o o o " + }, + { + "local_env": "P4/mbm\nIn (2d) [In]1[Hf]23[Hf]41([In]2)[In][Hf]125[In]4[Hf]1([In]3)([In]2)[In]5\nHf (4h) [In]1=[In][Hf]2345[Hf]6789[Hf]%101([In]1[In]%10[In]2[In]31)([In]6[In]59)[In]7[In]48\nIn (8i) [In]1[In]2[Hf@]34[Hf@]5([In]1[Hf@]16[Hf@]2([In]1)[In]6[In]45)[In]3", + "composition": "Hf4In10", + "cif_symmetrized": "data_Hf2In5\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 10.41\n_cell_length_b 10.41\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Hf2In5\n_chemical_formula_sum 'Hf4 In10'\n_cell_volume 333.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.18 0.68 0.5 1.0\n In In1 8 0.06 0.21 0.0 1.0\n In In2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Hf2In5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 10.41\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2In5\n_chemical_formula_sum 'Hf4 In10'\n_cell_volume 333.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf10 1 0.5 0.82 0.32 1.0\n Hf Hf11 1 0.5 0.68 0.82 1.0\n Hf Hf12 1 0.5 0.32 0.18 1.0\n Hf Hf13 1 0.5 0.18 0.68 1.0\n In In0 1 0.0 0.29 0.44 1.0\n In In1 1 0.0 0.71 0.56 1.0\n In In2 1 0.0 0.44 0.71 1.0\n In In3 1 0.0 0.56 0.29 1.0\n In In4 1 0.0 0.0 0.5 1.0\n In In5 1 0.0 0.5 0.0 1.0\n In In6 1 0.0 0.06 0.21 1.0\n In In7 1 0.0 0.79 0.06 1.0\n In In8 1 0.0 0.21 0.94 1.0\n In In9 1 0.0 0.94 0.79 1.0\n", + "zmatrix": "Hf\nHf 1 5.4\nHf 1 5.4 2 90\nHf 3 5.4 2 45 1 -180\nIn 3 3.1 4 31 1 -74\nIn 2 3.1 1 31 5 -57\nIn 4 3.1 2 31 6 -44\nIn 1 3.1 3 31 5 -44\nIn 4 3.1 5 60 3 -92\nIn 3 3.1 8 60 1 -92\nIn 9 3.1 3 37 5 129\nIn 10 3.1 1 37 8 129\nIn 4 3.1 7 66 9 -103\nIn 2 3.1 6 66 7 -139", + "mbid": "mb-log-kvrh-01406", + "atom_sequences": "Hf Hf Hf Hf In In In In In In In In In In", + "atom_sequences_plusplus": "Hf Hf Hf Hf In In In In In In In In In In 3.08 10.41 10.41 90 90 90", + "crystal_text_llm": "3.1 10.4 10.4\n90 90 90\nHf\n0.50 0.82 0.32\nHf\n0.50 0.68 0.82\nHf\n0.50 0.32 0.18\nHf\n0.50 0.18 0.68\nIn\n0.00 0.29 0.44\nIn\n0.00 0.71 0.56\nIn\n0.00 0.44 0.71\nIn\n0.00 0.56 0.29\nIn\n0.00 0.00 0.50\nIn\n0.00 0.50 0.00\nIn\n0.00 0.06 0.21\nIn\n0.00 0.79 0.06\nIn\n0.00 0.21 0.94\nIn\n0.00 0.94 0.79", + "slices": "Hf Hf Hf Hf In In In In In In In In In In 0 11 o o o 0 11 + o o 0 7 o o o 0 7 + o o 0 5 o o o 0 5 + o o 0 10 o + o 0 10 + + o 0 8 o + o 0 8 + + o 0 0 + o o 1 6 o o o 1 6 + o o 1 9 o o + 1 9 + o + 1 13 o o o 1 13 + o o 1 5 o o o 1 5 + o o 1 11 o o + 1 11 + o + 1 1 + o o 2 12 o o - 2 12 + o - 2 10 o o o 2 10 + o o 2 4 o o o 2 4 + o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 2 + o o 3 8 o o o 3 8 + o o 3 13 o - o 3 13 + - o 3 4 o o o 3 4 + o o 3 12 o o o 3 12 + o o 3 6 o o o 3 6 + o o 3 3 + o o 4 4 + o o 4 10 o o o 4 8 o o o 4 7 o o o 4 6 o o o 5 5 + o o 5 7 o o o 5 6 o o o 5 8 o + o 5 13 o o o 6 6 + o o 6 12 o o o 6 9 o o + 7 7 + o o 7 9 o o o 7 11 o o o 8 8 + o o 8 13 o - o 8 10 o o o 9 9 + o o 9 12 o o - 9 11 o o o 10 10 + o o 10 11 o - o 10 12 o o - 11 11 + o o 11 13 o o - 12 12 + o o 12 13 o - o 13 13 + o o " + }, + { + "local_env": "P6_322\nAl (2b) [Al]12[W@@]34[Al@@]51[Al]1[Al]6782[Al]3[Al@]24[Al]8[W@@]32[Al]6[Al@@]23[W@@]51[Al]72\nW (2c) [Al]1234[Al]567[Al]891[W]1%1045[Al]45%11[Al@@]%122[Al@@]23[Al@@]37[Al@@]76[Al@]8([Al@]94%12)[Al]%10%117[Al]1523\nAl (2d) [W@@]123[Al@]45[Al]673[Al]389[Al@@]%101[Al]1%112[Al]2%125[W@@]54[Al]479[Al]68%11%12[Al]612[W@]3%10[Al@]546\nAl (6g) [Al]12[Al@]34[Al]5[Al]673[Al]381[Al]1[Al]9%102[W]245[Al]4639[W]378[Al@]51[Al]%1024[Al]35", + "composition": "Al10W2", + "cif_symmetrized": "data_Al5W\n_symmetry_space_group_name_H-M P6_322\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 182\n_chemical_formula_structural Al5W\n_chemical_formula_sum 'Al10 W2'\n_cell_volume 185.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 '-y, -x, -z+1/2'\n 8 '-x, -x+y, -z'\n 9 '-x+y, y, -z+1/2'\n 10 'y, x, -z'\n 11 'x, x-y, -z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.0 0.34 0.5 1.0\n Al Al1 2 0.0 0.0 0.25 1.0\n Al Al2 2 0.33 0.67 0.75 1.0\n W W3 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Al5W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al5W\n_chemical_formula_sum 'Al10 W2'\n_cell_volume 185.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.0 0.5 1.0\n Al Al2 1 0.33 0.67 0.0 1.0\n Al Al3 1 0.67 0.33 0.5 1.0\n Al Al4 1 0.34 0.34 0.25 1.0\n Al Al5 1 0.0 0.34 0.75 1.0\n Al Al6 1 0.34 0.0 0.75 1.0\n Al Al7 1 0.66 0.0 0.25 1.0\n Al Al8 1 0.0 0.66 0.25 1.0\n Al Al9 1 0.66 0.66 0.75 1.0\n W W10 1 0.33 0.67 0.5 1.0\n W W11 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Al\nAl 1 4.4\nAl 1 2.8 2 90\nAl 2 2.8 1 90 3 -60\nAl 4 2.8 3 17 1 -26\nAl 2 2.8 4 90 5 -123\nAl 4 2.8 2 59 6 57\nAl 4 2.8 5 62 1 30\nAl 3 2.8 5 62 1 108\nAl 4 2.8 6 45 7 -91\nW 9 2.8 10 0 6 125\nW 5 2.8 8 59 1 -57", + "mbid": "mb-log-kvrh-01414", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al W W", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al W W 4.92 4.92 8.88 90 90 120", + "crystal_text_llm": "4.9 4.9 8.9\n90 90 119\nAl\n0.00 0.00 0.00\nAl\n0.00 0.00 0.50\nAl\n0.33 0.67 0.00\nAl\n0.67 0.33 0.50\nAl\n0.34 0.34 0.25\nAl\n0.00 0.34 0.75\nAl\n0.34 0.00 0.75\nAl\n0.66 0.00 0.25\nAl\n0.00 0.66 0.25\nAl\n0.66 0.66 0.75\nW\n0.33 0.67 0.50\nW\n0.67 0.33 0.00", + "slices": "Al Al Al Al Al Al Al Al Al Al W W 0 9 - - - 0 2 - - o 0 2 o - o 0 2 o o o 0 5 o o - 0 11 - o o 0 11 - - o 0 11 o o o 0 7 - o o 0 8 o - o 0 6 o o - 0 4 o o o 1 10 - - o 1 10 o - o 1 10 o o o 1 9 - - o 1 7 - o o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 8 o - o 1 4 o o o 1 6 o o o 2 5 o o - 2 8 o o o 2 11 - o o 2 11 o o o 2 11 o + o 2 6 o + - 2 9 o o - 2 4 o o o 2 7 o + o 3 6 o o o 3 4 o o o 3 10 o o o 3 10 o - o 3 10 + o o 3 9 o o o 3 7 o o o 3 8 + o o 3 5 + o o 4 7 - o o 4 7 o + o 4 7 o o o 4 10 o o o 4 8 o o o 4 8 o - o 4 8 + o o 4 11 o o o 5 11 - o + 5 6 - o o 5 6 o o o 5 6 o + o 5 9 - o o 5 9 - - o 5 9 o o o 5 10 o o o 6 9 - - o 6 9 o o o 6 9 o - o 6 10 o - o 6 11 o o + 7 10 o - o 7 8 o - o 7 8 + - o 7 8 + o o 7 11 o o o 8 11 - o o 8 10 o o o 9 10 o o o 9 11 o o + " + }, + { + "local_env": "Pnma\nCu (4a) [O][Cu]([O])([O])([O])([O])[O]\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nO (4c) [S]O[Cu].[Cu]\nO (8d) [S]O[Cu]", + "composition": "Cu4O16S4", + "cif_symmetrized": "data_CuSO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.48\n_cell_length_b 6.75\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CuSO4\n_chemical_formula_sum 'Cu4 S4 O16'\n_cell_volume 283.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.0 0.0 1.0\n S S1 4 0.18 0.75 0.55 1.0\n O O2 8 0.13 0.57 0.69 1.0\n O O3 4 0.13 0.75 0.27 1.0\n O O4 4 0.14 0.25 0.07 1.0\n", + "cif_p1": "data_CuSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 6.75\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSO4\n_chemical_formula_sum 'Cu4 S4 O16'\n_cell_volume 283.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu20 1 0.5 0.5 0.5 1.0\n Cu Cu21 1 0.0 0.5 0.0 1.0\n Cu Cu22 1 0.5 0.0 0.5 1.0\n Cu Cu23 1 0.0 0.0 0.0 1.0\n S S16 1 0.95 0.75 0.32 1.0\n S S17 1 0.45 0.25 0.18 1.0\n S S18 1 0.05 0.25 0.68 1.0\n S S19 1 0.55 0.75 0.82 1.0\n O O0 1 0.19 0.43 0.63 1.0\n O O1 1 0.69 0.57 0.87 1.0\n O O2 1 0.81 0.93 0.37 1.0\n O O3 1 0.31 0.07 0.13 1.0\n O O4 1 0.81 0.57 0.37 1.0\n O O5 1 0.31 0.43 0.13 1.0\n O O6 1 0.19 0.07 0.63 1.0\n O O7 1 0.69 0.93 0.87 1.0\n O O8 1 0.27 0.75 0.87 1.0\n O O9 1 0.77 0.25 0.63 1.0\n O O10 1 0.73 0.25 0.13 1.0\n O O11 1 0.23 0.75 0.37 1.0\n O O12 1 0.57 0.75 0.64 1.0\n O O13 1 0.07 0.25 0.86 1.0\n O O14 1 0.43 0.25 0.36 1.0\n O O15 1 0.93 0.75 0.14 1.0\n", + "zmatrix": "Cu\nCu 1 4.9\nCu 1 3.4 2 90\nCu 2 3.4 3 55 1 180\nS 1 3.2 2 86 3 122\nS 2 3.2 4 58 1 25\nS 1 3.2 3 58 6 119\nS 1 3.2 7 86 5 90\nO 7 1.5 1 25 8 44\nO 8 1.5 1 81 9 87\nO 5 1.5 1 89 8 -49\nO 6 1.5 4 25 3 38\nO 5 1.5 1 25 11 -175\nO 6 1.5 2 25 12 -175\nO 7 1.5 3 25 9 -175\nO 8 1.5 10 114 11 -92\nO 8 1.5 16 111 10 126\nO 1 2.4 3 46 10 34\nO 6 1.5 12 111 14 -126\nO 1 2.4 14 60 9 -79\nO 8 1.5 1 33 16 23\nO 7 1.5 9 105 15 115\nO 6 1.5 1 33 3 16\nO 5 1.5 11 105 13 115", + "mbid": "mb-log-kvrh-01423", + "atom_sequences": "Cu Cu Cu Cu S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu S S S S O O O O O O O O O O O O O O O O 4.96 6.75 8.48 90 90 90", + "crystal_text_llm": "5.0 6.8 8.5\n90 90 90\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nS\n0.95 0.75 0.32\nS\n0.45 0.25 0.18\nS\n0.05 0.25 0.68\nS\n0.55 0.75 0.82\nO\n0.19 0.43 0.63\nO\n0.69 0.57 0.87\nO\n0.81 0.93 0.37\nO\n0.31 0.07 0.13\nO\n0.81 0.57 0.37\nO\n0.31 0.43 0.13\nO\n0.19 0.07 0.63\nO\n0.69 0.93 0.87\nO\n0.27 0.75 0.87\nO\n0.77 0.25 0.63\nO\n0.73 0.25 0.13\nO\n0.23 0.75 0.37\nO\n0.57 0.75 0.64\nO\n0.07 0.25 0.86\nO\n0.43 0.25 0.36\nO\n0.93 0.75 0.14", + "slices": "Cu Cu Cu Cu S S S S O O O O O O O O O O O O O O O O 0 22 o o o 0 8 o o o 0 12 o o o 0 20 o o o 1 9 - o - 1 23 - o o 1 21 o o - 1 13 o o o 2 22 o o o 2 14 o o o 2 10 o - o 2 20 o - o 3 15 - - - 3 23 - - o 3 21 o o - 3 11 o o o 4 12 o o o 4 23 o o o 4 10 o o o 4 19 + o o 5 11 o o o 5 13 o o o 5 22 o o o 5 18 o o o 6 17 - o o 6 14 o o o 6 8 o o o 6 21 o o o 7 16 o o o 7 9 o o o 7 20 o o o 7 15 o o o " + }, + { + "local_env": "Pnma\nSr (4c) [Ag]1[Sr][Ag]23[Sr][Ag][Ag]1[Sr][Ag]([Ag][Sr]2)[Ag][Sr]3\nSr (4c) [Ag][Ag]([Sr][Ag]1[Ag][Sr][Ag][Sr][Ag]1)[Ag]\nAg (4c) [Sr]1[Sr][Ag]2[Sr][Ag]3452[Ag]([Sr]1)([Sr]3)([Sr]4)[Sr]5\nAg (4c) [Sr][Ag]1[Sr][Ag]2341[Sr][Ag]4([Sr]2)([Sr]3)[Sr].[Sr]", + "composition": "Ag8Sr8", + "cif_symmetrized": "data_SrAg\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 16.62\n_cell_length_b 4.86\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrAg\n_chemical_formula_sum 'Sr8 Ag8'\n_cell_volume 517.8\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.03 0.25 0.75 1.0\n Sr Sr1 4 0.21 0.75 0.01 1.0\n Ag Ag2 4 0.11 0.25 0.26 1.0\n Ag Ag3 4 0.14 0.75 0.5 1.0\n", + "cif_p1": "data_SrAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 6.41\n_cell_length_c 16.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg\n_chemical_formula_sum 'Sr8 Ag8'\n_cell_volume 517.8\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.75 0.53 1.0\n Sr Sr1 1 0.75 0.25 0.47 1.0\n Sr Sr2 1 0.75 0.25 0.97 1.0\n Sr Sr3 1 0.25 0.75 0.03 1.0\n Sr Sr4 1 0.25 0.99 0.79 1.0\n Sr Sr5 1 0.75 0.01 0.21 1.0\n Sr Sr6 1 0.75 0.49 0.71 1.0\n Sr Sr7 1 0.25 0.51 0.29 1.0\n Ag Ag8 1 0.25 0.24 0.61 1.0\n Ag Ag9 1 0.75 0.76 0.39 1.0\n Ag Ag10 1 0.75 0.74 0.89 1.0\n Ag Ag11 1 0.25 0.26 0.11 1.0\n Ag Ag12 1 0.25 0.5 0.86 1.0\n Ag Ag13 1 0.75 0.5 0.14 1.0\n Ag Ag14 1 0.75 1.0 0.64 1.0\n Ag Ag15 1 0.25 0.0 0.36 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nSr 1 8.2 2 77\nSr 2 8.2 1 77 3 180\nSr 1 4.4 3 47 2 -164\nSr 2 4.4 4 47 1 164\nSr 5 4.2 1 59 3 19\nSr 6 4.2 2 59 4 -19\nAg 2 3.4 7 49 1 -66\nAg 1 3.4 8 49 2 66\nAg 3 3.4 7 49 5 -36\nAg 4 3.4 8 49 6 36\nAg 11 3.0 5 63 7 -68\nAg 12 3.0 6 63 8 68\nAg 5 3.4 1 49 7 66\nAg 6 3.4 2 49 8 -66", + "mbid": "mb-log-kvrh-01426", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Sr Sr Ag Ag Ag Ag Ag Ag Ag Ag", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Sr Sr Ag Ag Ag Ag Ag Ag Ag Ag 4.86 6.41 16.62 90 90 90", + "crystal_text_llm": "4.9 6.4 16.6\n90 90 90\nSr\n0.25 0.75 0.53\nSr\n0.75 0.25 0.47\nSr\n0.75 0.25 0.97\nSr\n0.25 0.75 0.03\nSr\n0.25 0.99 0.79\nSr\n0.75 0.01 0.21\nSr\n0.75 0.49 0.71\nSr\n0.25 0.51 0.29\nAg\n0.25 0.24 0.61\nAg\n0.75 0.76 0.39\nAg\n0.75 0.74 0.89\nAg\n0.25 0.26 0.11\nAg\n0.25 0.50 0.86\nAg\n0.75 0.50 0.14\nAg\n0.75 1.00 0.64\nAg\n0.25 0.00 0.36", + "slices": "Sr Sr Sr Sr Sr Sr Sr Sr Ag Ag Ag Ag Ag Ag Ag Ag 0 9 - o o 0 9 o o o 0 14 - o o 0 14 o o o 0 8 o o o 0 8 o + o 0 15 o + o 1 15 o o o 1 15 + o o 1 8 o o o 1 8 + o o 1 9 o - o 1 9 o o o 1 14 o - o 2 12 o o o 2 12 + o o 2 11 o o + 2 11 + o + 2 10 o - o 2 10 o o o 2 13 o o + 3 10 - o - 3 10 o o - 3 13 - o o 3 13 o o o 3 12 o o - 3 11 o o o 3 11 o + o 4 10 - o o 4 10 o o o 4 14 - o o 4 14 o o o 4 12 o o o 4 12 o + o 4 8 o + o 5 15 o o o 5 15 + o o 5 11 o o o 5 11 + o o 5 13 o - o 5 13 o o o 5 9 o - o 6 8 o o o 6 8 + o o 6 12 o o o 6 12 + o o 6 14 o - o 6 14 o o o 6 10 o o o 7 13 - o o 7 13 o o o 7 9 - o o 7 9 o o o 7 11 o o o 7 15 o o o 7 15 o + o 8 14 - - o 8 14 o - o 9 15 o + o 9 15 + + o 10 12 o o o 10 12 + o o 11 13 - o o 11 13 o o o " + }, + { + "local_env": "Cmcm\nPt (2c) [In]12[In]3[Pt]4562[In]1[In]5[In]6[In]34.[Sr].[Sr].[Sr]\nSr (2c) [In][Pt]1([In])[In]2[In]1[Pt]2([In])([In])[Sr][Pt]12([In][In]2)[In][In]1\nIn (4f) [Sr][Pt]123[Sr][In]2[Pt]245[In]3[Pt]([In]1)([Sr][In][Sr]5)([Sr]2)[In]4", + "composition": "In4Pt2Sr2", + "cif_symmetrized": "data_SrIn2Pt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.55\n_cell_length_b 11.04\n_cell_length_c 8.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrIn2Pt\n_chemical_formula_sum 'Sr4 In8 Pt4'\n_cell_volume 402.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.06 0.75 1.0\n In In1 8 0.0 0.35 0.55 1.0\n Pt Pt2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_SrIn2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 5.97\n_cell_length_c 8.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn2Pt\n_chemical_formula_sum 'Sr2 In4 Pt2'\n_cell_volume 201.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.06 0.12 0.75 1.0\n Sr Sr1 1 0.94 0.88 0.25 1.0\n In In2 1 0.35 0.7 0.95 1.0\n In In3 1 0.35 0.7 0.55 1.0\n In In4 1 0.65 0.3 0.05 1.0\n In In5 1 0.65 0.3 0.45 1.0\n Pt Pt6 1 0.78 0.56 0.75 1.0\n Pt Pt7 1 0.22 0.44 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nIn 1 3.5 2 72\nIn 3 3.1 2 24 1 -58\nIn 2 3.5 4 93 1 39\nIn 5 3.1 4 38 1 -40\nPt 6 2.8 3 27 4 125\nPt 4 2.8 5 27 6 -125", + "mbid": "mb-log-kvrh-01430", + "atom_sequences": "Sr Sr In In In In Pt Pt", + "atom_sequences_plusplus": "Sr Sr In In In In Pt Pt 4.55 5.97 8.01 90 90 112", + "crystal_text_llm": "4.5 6.0 8.0\n90 90 112\nSr\n0.06 0.12 0.75\nSr\n0.94 0.88 0.25\nIn\n0.35 0.70 0.95\nIn\n0.35 0.70 0.55\nIn\n0.65 0.30 0.05\nIn\n0.65 0.30 0.45\nPt\n0.78 0.56 0.75\nPt\n0.22 0.44 0.25", + "slices": "Sr Sr In In In In Pt Pt 0 3 - - o 0 3 o o o 0 3 o - o 0 6 - - o 0 6 - o o 0 6 o o o 0 2 - - o 0 2 o o o 0 2 o - o 0 5 - o o 0 5 o o o 0 4 - o + 0 4 o o + 1 2 o o - 1 2 + o - 1 7 o o o 1 7 + o o 1 7 + + o 1 3 o o o 1 3 + o o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o + o 1 5 o o o 1 5 + + o 2 6 - o o 2 6 o o o 2 4 - o + 2 4 o o + 2 4 o + + 2 7 o o + 2 3 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 6 - o o 3 6 o o o 3 7 o o o 4 6 o o - 4 7 o o o 4 7 + o o 4 5 o o o 5 7 o o o 5 7 + o o 5 6 o o o " + }, + { + "local_env": "I4/mmm\nV (1a) [Pt@@]123[Pt@]45[Pt]673[V]389%10[Pt]%11%121[Pt]123[Pt@@]26[Pt@]31[Pt]19%12[Pt@@]4%11[Pt]458[Pt]7%102[Pt@@]314\nPt (1b) [Pt@@]123[Pt@]45[V]673[Pt]389%10[V]%11%122[Pt@@]21[Pt]158[V]543[Pt@@]37[Pt]6%10%12[Pt@]4%11[V]921[Pt@@]534\nPt (2d) [V]1234[Pt]567[Pt@]83[V@@]39[Pt@]%102[Pt]2%111[Pt]1%1245[Pt]43%10[V@]3%11[Pt@]62[V@]27[Pt]891[Pt]%12432", + "composition": "Pt3V", + "cif_symmetrized": "data_VPt3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 7.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural VPt3\n_chemical_formula_sum 'V2 Pt6'\n_cell_volume 120.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.0 0.5 0.25 1.0\n Pt Pt2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_VPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 4.83\n_cell_angle_alpha 113.76\n_cell_angle_beta 113.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPt3\n_chemical_formula_sum 'V1 Pt3'\n_cell_volume 60.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.25 0.75 0.5 1.0\n Pt Pt2 1 0.75 0.25 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "V\nPt 1 2.8\nPt 2 2.8 1 60\nPt 1 2.8 2 60 3 -71", + "mbid": "mb-log-kvrh-01431", + "atom_sequences": "V Pt Pt Pt", + "atom_sequences_plusplus": "V Pt Pt Pt 3.89 3.89 4.83 113 113 90", + "crystal_text_llm": "3.9 3.9 4.8\n113 113 89\nV\n0.00 0.00 0.00\nPt\n0.25 0.75 0.50\nPt\n0.75 0.25 0.50\nPt\n0.50 0.50 0.00", + "slices": "V Pt Pt Pt 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o o + 1 3 o + + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P6/mmm\nSn (1a) [Co]1[Co]2[Co]3[Sn]42[Co]1[Co]4[Co]3\nSn (2d) [Sn]1[Co]2[Co@]34[Co@@]52[Sn@@]24[Co@]4([Co]1[Co@@]24[Sn]3)[Sn]5\nCo (3f) [Sn]1[Co@]23[Sn@]45[Co]673[Sn@]32[Sn@]28[Co]9%101[Co@@]2([Sn@@]49[Co]5638%10)[Sn]7", + "composition": "Co3Sn3", + "cif_symmetrized": "data_CoSn\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CoSn\n_chemical_formula_sum 'Co3 Sn3'\n_cell_volume 103.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 0.0 0.5 0.0 1.0\n Sn Sn1 2 0.33 0.67 0.5 1.0\n Sn Sn2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSn\n_chemical_formula_sum 'Co3 Sn3'\n_cell_volume 103.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.5 0.0 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.0 1.0\n Sn Sn3 1 0.67 0.33 0.5 1.0\n Sn Sn4 1 0.33 0.67 0.5 1.0\n Sn Sn5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nCo 2 2.7 1 120\nSn 3 2.6 2 59 1 -110\nSn 1 2.6 2 59 4 40\nSn 2 2.7 1 60 3 0", + "mbid": "mb-log-kvrh-01438", + "atom_sequences": "Co Co Co Sn Sn Sn", + "atom_sequences_plusplus": "Co Co Co Sn Sn Sn 5.31 5.31 4.24 90 90 120", + "crystal_text_llm": "5.3 5.3 4.2\n90 90 120\nCo\n0.00 0.50 0.00\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.00\nSn\n0.67 0.33 0.50\nSn\n0.33 0.67 0.50\nSn\n0.00 0.00 0.00", + "slices": "Co Co Co Sn Sn Sn 0 3 - o - 0 3 - o o 0 2 - o o 0 2 o + o 0 5 o + o 0 5 o o o 0 1 - o o 0 1 o o o 0 4 o o - 0 4 o o o 1 5 o o o 1 5 + + o 1 4 o o - 1 4 o o o 1 2 o + o 1 2 o o o 1 3 o o - 1 3 o o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o - o 2 3 o o - 2 3 o o o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Cmcm\nIn (2b) [In]1[In][Sr][In]([Sr][In]1)[In]1[In]2[Sr][In][In][In]1[Sr]2\nPd (2c) [In][In][Pd]12([In])([In][In]1)[In]1[Sr][In]2[Sr]1\nIn (2c) [Sr]1[In][In]2[In]([In]1)[Pd]132[In]2[In][In]3[In]1[In]2\nSr (2c) [Sr][In]1[In]2[In][In]3[In]2[In]2[In][Pd@@]41[In]1[In]4[Pd@]1([In]3)[In][In][In]2\nIn (4f) [Sr][Pd]12([Sr])[In]3[Sr][In]1[Pd@]14[In]2[Pd@@]3([In][In][In]4)[In]1", + "composition": "In8Pd2Sr2", + "cif_symmetrized": "data_SrIn4Pd\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.64\n_cell_length_b 17.32\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrIn4Pd\n_chemical_formula_sum 'Sr4 In16 Pd4'\n_cell_volume 613.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.12 0.25 1.0\n In In1 8 0.0 0.31 0.05 1.0\n In In2 4 0.0 0.07 0.75 1.0\n In In3 4 0.0 0.5 0.0 1.0\n Pd Pd4 4 0.0 0.23 0.75 1.0\n", + "cif_p1": "data_SrIn4Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 7.62\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn4Pd\n_chemical_formula_sum 'Sr2 In8 Pd2'\n_cell_volume 306.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.88 0.25 0.75 1.0\n Sr Sr1 1 0.12 0.75 0.25 1.0\n In In2 1 0.69 0.05 0.37 1.0\n In In3 1 0.31 0.95 0.63 1.0\n In In4 1 0.69 0.45 0.37 1.0\n In In5 1 0.5 0.0 0.0 1.0\n In In6 1 0.31 0.55 0.63 1.0\n In In7 1 0.5 0.5 0.0 1.0\n In In8 1 0.93 0.75 0.86 1.0\n In In9 1 0.07 0.25 0.14 1.0\n Pd Pd10 1 0.23 0.25 0.45 1.0\n Pd Pd11 1 0.77 0.75 0.55 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nIn 1 3.6 2 68\nIn 2 3.6 1 68 3 180\nIn 3 3.0 2 26 1 -58\nIn 3 3.2 5 97 2 65\nIn 4 3.0 5 40 1 -41\nIn 5 3.2 2 67 6 38\nIn 7 3.4 4 64 1 16\nIn 8 3.2 6 54 3 -63\nPd 10 2.7 7 28 3 45\nPd 9 2.7 5 28 4 -45", + "mbid": "mb-log-kvrh-01443", + "atom_sequences": "Sr Sr In In In In In In In In Pd Pd", + "atom_sequences_plusplus": "Sr Sr In In In In In In In In Pd Pd 4.64 7.62 8.97 90 105 90", + "crystal_text_llm": "4.6 7.6 9.0\n90 105 90\nSr\n0.88 0.25 0.75\nSr\n0.12 0.75 0.25\nIn\n0.69 0.05 0.37\nIn\n0.31 0.95 0.63\nIn\n0.69 0.45 0.37\nIn\n0.50 0.00 0.00\nIn\n0.31 0.55 0.63\nIn\n0.50 0.50 0.00\nIn\n0.93 0.75 0.86\nIn\n0.07 0.25 0.14\nPd\n0.23 0.25 0.45\nPd\n0.77 0.75 0.55", + "slices": "Sr Sr In In In In In In In In Pd Pd 0 2 o o o 0 3 o - o 0 3 + - o 0 5 o o + 0 5 + o + 0 10 o o o 0 10 + o o 0 6 o o o 0 6 + o o 0 4 o o o 0 7 o o + 0 7 + o + 0 8 o - o 0 8 o o o 0 9 + o + 1 9 o o o 1 9 o + o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 5 - + o 1 5 o + o 1 8 - o - 1 2 - + o 1 2 o + o 1 11 - o o 1 11 o o o 1 6 o o o 1 3 o o o 2 5 o o o 2 3 o - o 2 3 + - o 2 9 o o o 2 9 + o o 2 10 o o o 2 10 + o o 2 11 o - o 2 4 o o o 3 11 - o o 3 11 o o o 3 8 - o o 3 8 o o o 3 10 o + o 3 6 o o o 3 5 o + + 4 9 o o o 4 9 + o o 4 10 o o o 4 10 + o o 4 7 o o o 4 6 o o o 4 6 + o o 4 11 o o o 5 8 - - - 5 8 o - - 5 9 o o o 5 9 + o o 5 7 o - o 5 7 o o o 6 10 o o o 6 11 - o o 6 11 o o o 6 8 - o o 6 8 o o o 6 7 o o + 7 9 o o o 7 9 + o o 7 8 - o - 7 8 o o - 8 11 o o o 9 10 o o o " + }, + { + "local_env": "I4/mmm\nBi (1a) [N]1[U]2[N][U@@]34[Bi]2[U]256[Bi]4[U@]4([N][U@@]71[Bi]1[U]([N]2)[N][U@@]21[Bi]7[U@]([N]5)([Bi]64)[N]2)[N]3\nN (2d) [N]1[U]2[N][U]3[N]42[U]1[N][U]4[N]3\nU (2e) [N][U]([N])([N])[N]", + "composition": "BiN2U2", + "cif_symmetrized": "data_U2BiN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 12.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural U2BiN2\n_chemical_formula_sum 'U4 Bi2 N4'\n_cell_volume 191.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.0 0.34 1.0\n Bi Bi1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_U2BiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.88\n_cell_angle_alpha 106.48\n_cell_angle_beta 106.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2BiN2\n_chemical_formula_sum 'U2 Bi1 N2'\n_cell_volume 95.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.34 0.34 0.68 1.0\n U U4 1 0.66 0.66 0.32 1.0\n Bi Bi2 1 0.0 0.0 0.0 1.0\n N N0 1 0.75 0.25 0.5 1.0\n N N1 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "U\nU 1 3.6\nBi 2 3.4 1 76\nN 2 2.3 1 38 3 -90\nN 1 2.3 2 38 4 -180", + "mbid": "mb-log-kvrh-01444", + "atom_sequences": "U U Bi N N", + "atom_sequences_plusplus": "U U Bi N N 3.9 3.9 6.88 106 106 90", + "crystal_text_llm": "3.9 3.9 6.9\n106 106 90\nU\n0.34 0.34 0.68\nU\n0.66 0.66 0.32\nBi\n0.00 0.00 0.00\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", + "slices": "U U Bi N N 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 2 + + + 0 2 + o + 0 2 o + + 0 2 o o + 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 2 4 - - - 2 4 o - - 2 4 o - o 2 4 o o o 2 3 - - - 2 3 - o - 2 3 - o o 2 3 o o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Na][Fe]1[As]2[Fe][As]3[Fe]4562[As]1[Fe]4[As]5[Fe]36([Na])[Na].[Na]\nNa (2c) [Na][As]1[Fe@@]23[Fe@@]41[As][Fe@@]14[Fe@]3([As]2)[As]1.[Na][As]([Na])[Na].[Na]\nAs (2c) [Na][Fe@]12[Fe][Fe]3([As]1[Fe@]23[Na])([Na])[Na].[Na]", + "composition": "As2Fe2Na2", + "cif_symmetrized": "data_NaFeAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaFeAs\n_chemical_formula_sum 'Na2 Fe2 As2'\n_cell_volume 106.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.35 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.81 1.0\n", + "cif_p1": "data_NaFeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeAs\n_chemical_formula_sum 'Na2 Fe2 As2'\n_cell_volume 106.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.35 1.0\n Na Na1 1 0.25 0.25 0.65 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n As As4 1 0.25 0.25 0.19 1.0\n As As5 1 0.75 0.75 0.81 1.0\n", + "zmatrix": "Na\nNa 1 3.5\nFe 1 3.1 2 96\nFe 3 2.8 1 63 2 93\nAs 3 2.3 4 54 1 77\nAs 2 3.0 1 59 5 180", + "mbid": "mb-log-kvrh-01468", + "atom_sequences": "Na Na Fe Fe As As", + "atom_sequences_plusplus": "Na Na Fe Fe As As 3.92 3.92 6.92 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nNa\n0.75 0.75 0.35\nNa\n0.25 0.25 0.65\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nAs\n0.25 0.25 0.19\nAs\n0.75 0.75 0.81", + "slices": "Na Na Fe Fe As As 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mcm\nPd (2a) [Pb][Pd]12([Pb])[Pb][Pd]342([Pb]1)[Pb][Pd]4([Pb]3)([Pb])[Pb]\nPb (4h) [Pb]1[Pb][Pd]2345[Pb][Pd]6781[Pb][Pd]19%108[Pb]6[Pb]4[Pd]5([Pb@@]271)([Pb]3)([Pb]%10)[Pb][Pb]9.[Pb]", + "composition": "Pb4Pd2", + "cif_symmetrized": "data_PdPb2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural PdPb2\n_chemical_formula_sum 'Pd4 Pb8'\n_cell_volume 293.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 4 0.0 0.0 0.25 1.0\n Pb Pb1 8 0.16 0.66 0.0 1.0\n", + "cif_p1": "data_PdPb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 5.79\n_cell_angle_alpha 105.14\n_cell_angle_beta 105.14\n_cell_angle_gamma 118.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdPb2\n_chemical_formula_sum 'Pd2 Pb4'\n_cell_volume 146.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.75 0.75 0.0 1.0\n Pd Pd1 1 0.25 0.25 0.0 1.0\n Pb Pb2 1 0.84 0.66 0.5 1.0\n Pb Pb3 1 0.34 0.84 0.17 1.0\n Pb Pb4 1 0.16 0.34 0.5 1.0\n Pb Pb5 1 0.66 0.16 0.83 1.0\n", + "zmatrix": "Pd\nPd 1 3.0\nPb 1 3.0 2 61\nPb 1 3.0 2 61 3 -90\nPb 2 3.0 3 69 4 -81\nPb 5 3.7 3 63 2 119", + "mbid": "mb-log-kvrh-01476", + "atom_sequences": "Pd Pd Pb Pb Pb Pb", + "atom_sequences_plusplus": "Pd Pd Pb Pb Pb Pb 5.79 5.79 5.79 105 105 118", + "crystal_text_llm": "5.8 5.8 5.8\n105 105 118\nPd\n0.75 0.75 0.00\nPd\n0.25 0.25 0.00\nPb\n0.84 0.66 0.50\nPb\n0.34 0.84 0.17\nPb\n0.16 0.34 0.50\nPb\n0.66 0.16 0.83", + "slices": "Pd Pd Pb Pb Pb Pb 0 4 o o - 0 4 + + o 0 1 o o o 0 1 + + o 0 5 o + - 0 5 o o - 0 3 o o o 0 3 + o o 0 2 o o - 0 2 o o o 1 2 - - - 1 2 o o o 1 5 - o - 1 5 o o - 1 3 o o o 1 3 o - o 1 4 o o - 1 4 o o o 2 4 o o o 2 4 + + o 2 4 + o o 2 3 o - o 2 3 o o o 2 3 + o o 2 3 + o + 2 5 o + o 2 5 o o - 2 5 o o o 2 5 + + o 3 5 - o - 3 5 o + - 3 5 o + o 3 4 o + o 3 4 o o - 3 4 o o o 3 4 + + o 4 5 - o - 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Ce]12345[Mn]6789%10%11[Si]%12%13%143[Mn]31[Si]1%1557[Ce]57%168[Si]8%1746[Mn]2%12[Ce]29%138[Si]4%115([Ce]%10%1431[Mn]%15%164)[Mn]7%172\nSi (2c) [Ce]12[Ce@]34[Ce]5[Mn]678[Mn]9%101[Mn]1%112[Ce@@]23[Si]7%101([Ce@]469)[Mn]58%112\nCe (2c) [Si]12[Ce@]34[Si@]56[Ce@@]73[Si]3[Mn]892[Mn]2%101[Si@]1%11[Ce@@]45[Ce@]67[Si@]45[Ce]6821[Mn]%10%114[Mn]3956", + "composition": "Ce2Mn2Si2", + "cif_symmetrized": "data_CeMnSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeMnSi\n_chemical_formula_sum 'Ce2 Mn2 Si2'\n_cell_volume 111.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.31 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_CeMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMnSi\n_chemical_formula_sum 'Ce2 Mn2 Si2'\n_cell_volume 111.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.25 0.69 1.0\n Ce Ce1 1 0.75 0.75 0.31 1.0\n Mn Mn2 1 0.75 0.25 0.0 1.0\n Mn Mn3 1 0.25 0.75 0.0 1.0\n Si Si4 1 0.25 0.25 0.18 1.0\n Si Si5 1 0.75 0.75 0.82 1.0\n", + "zmatrix": "Ce\nCe 1 3.8\nMn 2 2.9 1 95\nMn 2 2.9 3 60 1 -93\nSi 3 2.4 4 53 2 85\nSi 1 3.0 2 57 5 180", + "mbid": "mb-log-kvrh-01478", + "atom_sequences": "Ce Ce Mn Mn Si Si", + "atom_sequences_plusplus": "Ce Ce Mn Mn Si Si 4.11 4.11 6.6 90 90 90", + "crystal_text_llm": "4.1 4.1 6.6\n90 90 90\nCe\n0.25 0.25 0.69\nCe\n0.75 0.75 0.31\nMn\n0.75 0.25 0.00\nMn\n0.25 0.75 0.00\nSi\n0.25 0.25 0.18\nSi\n0.75 0.75 0.82", + "slices": "Ce Ce Mn Mn Si Si 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o - 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nTb (2a) [In]12[Tb@]34[In]5[Tb@]67[Tb@]84[Tb@]41[In]6[Tb]169[In]4[Tb]4%102[In]3[Tb@@]5([Tb@]14[Tb@]86%10)[In]79\nIn (2c) [Tb]12[Tb@]34[Tb]567[Tb@]82[Tb]29%10[Tb@]%111[Tb]13([Tb@]45[Tb]([Tb@@]2%111)[Tb@@]689)[In]7%10\nTb (2d) [Tb]1[Tb][In]2[Tb]3456[In]1[Tb]1[Tb]3[In]5[Tb]3[Tb@]2([In]41)[In]63", + "composition": "In2Tb4", + "cif_symmetrized": "data_Tb2In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tb2In\n_chemical_formula_sum 'Tb4 In2'\n_cell_volume 172.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Tb Tb1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tb2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2In\n_chemical_formula_sum 'Tb4 In2'\n_cell_volume 172.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.5 1.0\n Tb Tb3 1 0.0 0.0 0.0 1.0\n Tb Tb4 1 0.33 0.67 0.75 1.0\n Tb Tb5 1 0.67 0.33 0.25 1.0\n In In0 1 0.67 0.33 0.75 1.0\n In In1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Tb\nTb 1 3.4\nTb 1 3.6 2 118\nTb 1 3.6 2 62 3 -60\nIn 3 3.1 4 47 1 90\nIn 4 3.1 3 47 1 90", + "mbid": "mb-log-kvrh-01479", + "atom_sequences": "Tb Tb Tb Tb In In", + "atom_sequences_plusplus": "Tb Tb Tb Tb In In 5.42 5.42 6.76 90 90 120", + "crystal_text_llm": "5.4 5.4 6.8\n90 90 119\nTb\n0.00 0.00 0.50\nTb\n0.00 0.00 0.00\nTb\n0.33 0.67 0.75\nTb\n0.67 0.33 0.25\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25", + "slices": "Tb Tb Tb Tb In In 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Ge]12[Ge]3[Co]456[Co]783[Th]39%104[Co]4%111[Co@]12[Ge]2[Co]%1291[Co]13%11[Ge]4[Ge]7[Co@]38[Co]6%10([Ge]52)[Ge]3[Ge]%121\nCo (2d) [Th][Co]123([Th])[Ge][Th]4[Ge]2[Th]([Ge]1)[Ge]34\nGe (2e) [Ge]123[Co]456[Co]781[Co]192[Co]234[Th]345[Th]567[Th]681[Th]923[Ge]456", + "composition": "Co2Ge2Th", + "cif_symmetrized": "data_Th(CoGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 9.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(CoGe)2\n_chemical_formula_sum 'Th2 Co4 Ge4'\n_cell_volume 168.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Th(CoGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.72\n_cell_angle_alpha 111.29\n_cell_angle_beta 111.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(CoGe)2\n_chemical_formula_sum 'Th1 Co2 Ge2'\n_cell_volume 84.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.75 0.25 0.5 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.27 1.0\n Ge Ge3 1 0.37 0.37 0.73 1.0\n", + "zmatrix": "Th\nCo 1 3.2\nCo 2 2.9 1 63\nGe 2 2.4 3 52 1 83\nGe 3 2.4 2 52 1 97", + "mbid": "mb-log-kvrh-01485", + "atom_sequences": "Th Co Co Ge Ge", + "atom_sequences_plusplus": "Th Co Co Ge Ge 4.15 4.15 5.72 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 90\nTh\n0.00 0.00 0.00\nCo\n0.75 0.25 0.50\nCo\n0.25 0.75 0.50\nGe\n0.63 0.63 0.27\nGe\n0.37 0.37 0.73", + "slices": "Th Co Co Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "Ccce\nPt (2a) [Sn][Pt]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn]\nSn (8i) [Sn][Sn][Pt@@]12[Sn][Sn][Pt@@]([Sn]1)([Sn]2([Sn])[Sn])[Sn]", + "composition": "Pt2Sn8", + "cif_symmetrized": "data_Sn4Pt\n_symmetry_space_group_name_H-M Ccce\n_cell_length_a 6.53\n_cell_length_b 11.58\n_cell_length_c 6.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 68\n_chemical_formula_structural Sn4Pt\n_chemical_formula_sum 'Sn16 Pt4'\n_cell_volume 493.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/2, -y, -z+1/2'\n 6 'x+1/2, y, -z+1/2'\n 7 '-x+1/2, y, z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, z'\n 11 'x+1/2, -y+1/2, -z'\n 12 '-x+1/2, y+1/2, -z'\n 13 '-x, -y+1/2, -z+1/2'\n 14 'x, y+1/2, -z+1/2'\n 15 '-x, y+1/2, z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 16 0.17 0.13 0.33 1.0\n Pt Pt1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sn4Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.53\n_cell_length_c 6.65\n_cell_angle_alpha 119.44\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn4Pt\n_chemical_formula_sum 'Sn8 Pt2'\n_cell_volume 246.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.42 0.54 0.75 1.0\n Sn Sn1 1 0.42 0.96 0.25 1.0\n Sn Sn2 1 0.92 0.79 0.25 1.0\n Sn Sn3 1 0.92 0.71 0.75 1.0\n Sn Sn4 1 0.58 0.04 0.75 1.0\n Sn Sn5 1 0.58 0.46 0.25 1.0\n Sn Sn6 1 0.08 0.21 0.75 1.0\n Sn Sn7 1 0.08 0.29 0.25 1.0\n Pt Pt8 1 0.25 0.75 0.5 1.0\n Pt Pt9 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Sn\nSn 1 5.2\nSn 2 3.4 1 75\nSn 1 3.4 3 41 2 -148\nSn 1 3.4 4 90 3 125\nSn 3 3.1 1 32 2 -75\nSn 1 3.1 5 63 6 115\nSn 6 3.4 1 65 7 29\nPt 6 2.8 2 53 1 24\nPt 1 2.8 5 53 6 -24", + "mbid": "mb-log-kvrh-01515", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Pt Pt", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Pt Pt 6.52 6.53 6.65 119 90 90", + "crystal_text_llm": "6.5 6.5 6.6\n119 90 90\nSn\n0.42 0.54 0.75\nSn\n0.42 0.96 0.25\nSn\n0.92 0.79 0.25\nSn\n0.92 0.71 0.75\nSn\n0.58 0.04 0.75\nSn\n0.58 0.46 0.25\nSn\n0.08 0.21 0.75\nSn\n0.08 0.29 0.25\nPt\n0.25 0.75 0.50\nPt\n0.75 0.25 0.50", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Pt Pt 0 7 o o o 0 6 o o o 0 8 o o o 0 3 - o o 0 3 o o o 0 9 o o o 0 5 o o o 0 1 o - o 0 1 o o + 0 4 o o o 0 4 o + o 1 8 o o o 1 2 - o o 1 2 o o o 1 7 o + o 1 6 o + o 1 5 o o o 1 5 o + o 1 9 o + o 1 4 o + o 2 5 o o o 2 9 o + o 2 4 o + o 2 3 o o - 2 3 o o o 2 8 + o o 2 7 + o o 2 7 + + o 2 6 + + o 3 9 o o o 3 5 o o o 3 4 o + o 3 7 + o o 3 6 + o o 3 6 + + o 3 8 + o o 4 8 o - o 4 6 o o o 4 6 + o o 4 5 o - o 4 5 o o + 4 9 o o o 5 7 o o o 5 7 + o o 5 8 o o o 5 9 o o o 6 9 - o o 6 8 o - o 6 7 o o o 6 7 o o + 7 9 - o o 7 8 o o o " + }, + { + "local_env": "P4_32_12\nP (8b) [P][P]([Zn])([Zn])[P]\nP (8b) [P][P]([Zn])([Zn])[P]\nZn (8b) [P][Zn]([P])([P])[P]", + "composition": "P16Zn8", + "cif_symmetrized": "data_ZnP2\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 18.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural ZnP2\n_chemical_formula_sum 'Zn8 P16'\n_cell_volume 484.82\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.14 0.65 0.05 1.0\n P P1 8 0.01 0.98 0.88 1.0\n P P2 8 0.18 0.3 0.81 1.0\n", + "cif_p1": "data_ZnP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 18.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnP2\n_chemical_formula_sum 'Zn8 P16'\n_cell_volume 484.82\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn16 1 0.35 0.86 0.45 1.0\n Zn Zn17 1 0.65 0.14 0.95 1.0\n Zn Zn18 1 0.86 0.35 0.55 1.0\n Zn Zn19 1 0.36 0.15 0.7 1.0\n Zn Zn20 1 0.64 0.85 0.2 1.0\n Zn Zn21 1 0.15 0.36 0.3 1.0\n Zn Zn22 1 0.85 0.64 0.8 1.0\n Zn Zn23 1 0.14 0.65 0.05 1.0\n P P0 1 0.99 0.02 0.38 1.0\n P P1 1 0.01 0.98 0.88 1.0\n P P2 1 0.02 0.99 0.62 1.0\n P P3 1 0.52 0.51 0.63 1.0\n P P4 1 0.48 0.49 0.13 1.0\n P P5 1 0.51 0.52 0.37 1.0\n P P6 1 0.49 0.48 0.87 1.0\n P P7 1 0.98 0.01 0.12 1.0\n P P8 1 0.8 0.32 0.06 1.0\n P P9 1 0.18 0.3 0.81 1.0\n P P10 1 0.82 0.7 0.31 1.0\n P P11 1 0.3 0.18 0.19 1.0\n P P12 1 0.7 0.82 0.69 1.0\n P P13 1 0.2 0.68 0.56 1.0\n P P14 1 0.32 0.8 0.94 1.0\n P P15 1 0.68 0.2 0.44 1.0\n", + "zmatrix": "Zn\nZn 1 10.1\nZn 1 4.2 2 42\nZn 3 3.9 2 34 1 -54\nZn 1 4.9 3 103 4 -152\nZn 1 3.9 5 52 3 -85\nZn 2 3.9 4 52 3 39\nZn 5 3.9 6 77 1 -146\nP 3 3.7 6 55 1 -144\nP 7 4.8 2 79 4 81\nP 1 3.7 10 16 4 127\nP 3 2.4 4 36 11 14\nP 8 2.4 5 36 6 -67\nP 1 2.4 6 36 9 14\nP 2 2.4 7 36 10 14\nP 13 3.5 9 53 5 127\nP 16 2.2 13 37 8 46\nP 15 2.2 4 37 2 -97\nP 14 2.2 5 37 1 -97\nP 13 2.2 6 37 17 49\nP 12 2.2 7 37 3 -97\nP 11 2.2 12 37 1 34\nP 10 2.2 15 37 18 147\nP 9 2.2 14 37 3 34", + "mbid": "mb-log-kvrh-01516", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn P P P P P P P P P P P P P P P P 5.1 5.1 18.63 90 90 90", + "crystal_text_llm": "5.1 5.1 18.6\n90 90 90\nZn\n0.35 0.86 0.45\nZn\n0.65 0.14 0.95\nZn\n0.86 0.35 0.55\nZn\n0.36 0.15 0.70\nZn\n0.64 0.85 0.20\nZn\n0.15 0.36 0.30\nZn\n0.85 0.64 0.80\nZn\n0.14 0.65 0.05\nP\n0.99 0.02 0.38\nP\n0.01 0.98 0.88\nP\n0.02 0.99 0.62\nP\n0.52 0.51 0.63\nP\n0.48 0.49 0.13\nP\n0.51 0.52 0.37\nP\n0.49 0.48 0.87\nP\n0.98 0.01 0.12\nP\n0.80 0.32 0.06\nP\n0.18 0.30 0.81\nP\n0.82 0.70 0.31\nP\n0.30 0.18 0.19\nP\n0.70 0.82 0.69\nP\n0.20 0.68 0.56\nP\n0.32 0.80 0.94\nP\n0.68 0.20 0.44", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn P P P P P P P P P P P P P P P P 0 21 o o o 0 8 - + o 0 13 o o o 0 23 o + o 1 22 o - o 1 14 o o o 1 9 + - o 1 16 o o + 2 23 o o o 2 11 o o o 2 10 + - o 2 21 + o o 3 10 o - o 3 17 o o o 3 20 o - o 3 11 o o o 4 12 o o o 4 19 o + o 4 18 o o o 4 15 o + o 5 8 - o o 5 18 - o o 5 19 o o o 5 13 o o o 6 14 o o o 6 20 o o o 6 17 + o o 6 9 + o o 7 16 - o o 7 15 - + o 7 12 o o o 7 22 o o - 8 18 o - o 8 23 o o o 9 22 o o o 9 17 o + o 10 20 - o o 10 21 o o o 11 21 o o o 11 20 o o o 12 19 o o o 12 16 o o o 13 23 o o o 13 18 o o o 14 17 o o o 14 22 o o o 15 16 o o o 15 19 + o o " + }, + { + "local_env": "P6_222\nNb (3d) [Ge][Ge][Nb]12([Ge][Ge])([Ge][Ge]2)[Ge][Ge]1.[Ge].[Ge]\nGe (6j) [Ge]1[Nb@]23[Ge]4[Nb]567[Nb@@]81[Ge]1[Nb]93([Ge]2[Nb@@]79[Ge]58)[Ge@]461", + "composition": "Ge6Nb3", + "cif_symmetrized": "data_NbGe2\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural NbGe2\n_chemical_formula_sum 'Nb3 Ge6'\n_cell_volume 148.92\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.5 0.17 1.0\n Ge Ge1 6 0.16 0.33 0.5 1.0\n", + "cif_p1": "data_NbGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGe2\n_chemical_formula_sum 'Nb3 Ge6'\n_cell_volume 148.92\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb6 1 0.0 0.5 0.17 1.0\n Nb Nb7 1 0.5 0.5 0.83 1.0\n Nb Nb8 1 0.5 0.0 0.5 1.0\n Ge Ge0 1 0.84 0.67 0.5 1.0\n Ge Ge1 1 0.16 0.84 0.83 1.0\n Ge Ge2 1 0.67 0.84 0.17 1.0\n Ge Ge3 1 0.16 0.33 0.5 1.0\n Ge Ge4 1 0.84 0.16 0.83 1.0\n Ge Ge5 1 0.33 0.16 0.17 1.0\n", + "zmatrix": "Nb\nNb 1 5.2\nNb 2 3.4 1 66\nGe 2 2.7 3 56 1 -68\nGe 2 2.9 4 105 1 -48\nGe 4 2.7 1 39 3 129\nGe 1 2.7 2 16 3 45\nGe 3 2.7 2 56 4 99\nGe 7 2.7 3 58 1 1", + "mbid": "mb-log-kvrh-01517", + "atom_sequences": "Nb Nb Nb Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Nb Nb Nb Ge Ge Ge Ge Ge Ge 5.01 5.01 6.84 90 90 120", + "crystal_text_llm": "5.0 5.0 6.8\n90 90 119\nNb\n0.00 0.50 0.17\nNb\n0.50 0.50 0.83\nNb\n0.50 0.00 0.50\nGe\n0.84 0.67 0.50\nGe\n0.16 0.84 0.83\nGe\n0.67 0.84 0.17\nGe\n0.16 0.33 0.50\nGe\n0.84 0.16 0.83\nGe\n0.33 0.16 0.17", + "slices": "Nb Nb Nb Ge Ge Ge Ge Ge Ge 0 8 - o o 0 8 o + o 0 8 o o o 0 4 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 3 - o o 0 7 - o - 0 6 o o o 1 6 o o o 1 8 o o + 1 4 o - o 1 4 o o o 1 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 3 o o o 1 5 o o + 2 4 o - o 2 3 - - o 2 3 o - o 2 3 o o o 2 8 o o o 2 6 o o o 2 6 o - o 2 6 + o o 2 5 o - o 2 7 o o o 3 6 o o o 3 6 + o o 3 6 + + o 3 5 o o o 3 4 + o o 4 7 - + o 4 7 - o o 4 7 o + o 4 8 o + + 5 8 o o o 5 8 o + o 5 8 + + o 5 7 o + - 6 7 - o o 6 8 o o o " + }, + { + "local_env": "Pnma\nZr (4c) [Mn]12[Si@@]34[Mn]5[Mn@]63[Si@]37[Zr]89%104[Si]4%112[Zr]2%121[Mn@@]1([Si@]582)[Zr]4%12([Mn]3%11)[Si@]%101[Mn@]679\nMn (4c) [Si]1234[Zr]567[Zr]891[Zr]1%102[Mn]2%114[Mn]4%12%13%14%153[Si]3%166[Zr]658[Si]91%12[Mn]1%10%13[Zr]5%14%166[Zr]7243[Si]%11%1515\nSi (4c) [Zr]1234[Zr]567[Zr]81[Mn]193[Zr]3%10%114[Mn]425[Zr]2573[Mn]368[Si]1%1042[Mn]9%1153", + "composition": "Mn4Si4Zr4", + "cif_symmetrized": "data_ZrMnSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.61\n_cell_length_b 3.67\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrMnSi\n_chemical_formula_sum 'Zr4 Mn4 Si4'\n_cell_volume 186.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.03 0.25 0.82 1.0\n Mn Mn1 4 0.14 0.25 0.44 1.0\n Si Si2 4 0.23 0.75 0.62 1.0\n", + "cif_p1": "data_ZrMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 6.61\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMnSi\n_chemical_formula_sum 'Zr4 Mn4 Si4'\n_cell_volume 186.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr8 1 0.25 0.53 0.32 1.0\n Zr Zr9 1 0.25 0.03 0.18 1.0\n Zr Zr10 1 0.75 0.97 0.82 1.0\n Zr Zr11 1 0.75 0.47 0.68 1.0\n Mn Mn4 1 0.75 0.36 0.06 1.0\n Mn Mn5 1 0.25 0.14 0.56 1.0\n Mn Mn6 1 0.75 0.86 0.44 1.0\n Mn Mn7 1 0.25 0.64 0.94 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 1 5.2 2 141\nZr 1 3.3 3 42 2 0\nMn 1 2.9 2 55 4 96\nMn 4 3.0 2 32 1 113\nMn 1 3.0 3 32 4 -113\nMn 4 2.9 3 55 6 -44\nSi 8 2.5 6 30 4 -113\nSi 7 2.4 8 26 3 -122\nSi 5 2.5 7 30 1 113\nSi 6 2.4 5 26 2 122", + "mbid": "mb-log-kvrh-01519", + "atom_sequences": "Zr Zr Zr Zr Mn Mn Mn Mn Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Mn Mn Mn Mn Si Si Si Si 3.67 6.61 7.68 90 90 90", + "crystal_text_llm": "3.7 6.6 7.7\n90 90 90\nZr\n0.25 0.53 0.32\nZr\n0.25 0.03 0.18\nZr\n0.75 0.97 0.82\nZr\n0.75 0.47 0.68\nMn\n0.75 0.36 0.06\nMn\n0.25 0.14 0.56\nMn\n0.75 0.86 0.44\nMn\n0.25 0.64 0.94\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38", + "slices": "Zr Zr Zr Zr Mn Mn Mn Mn Si Si Si Si 0 4 - o o 0 4 o o o 0 11 - o o 0 11 o o o 0 3 - o o 0 3 o o o 0 10 - o o 0 10 o o o 0 6 - o o 0 6 o o o 0 5 o o o 0 7 o o - 0 9 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 6 - - o 1 6 o - o 1 4 - o o 1 4 o o o 1 11 - o o 1 11 o o o 1 7 o - - 1 8 o o - 1 5 o o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 5 o + o 2 5 + + o 2 8 o + o 2 8 + + o 2 6 o o o 2 10 o o + 2 4 o + + 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 11 o o o 3 4 o o + 3 6 o o o 4 8 o o - 4 8 + o - 4 7 o o - 4 7 + o - 4 11 o o o 4 10 o o o 5 6 - - o 5 6 o - o 5 11 - o o 5 11 o o o 5 9 o - o 5 8 o o o 6 9 o o o 6 9 + o o 6 10 o o o 6 11 o + o 7 10 - o + 7 10 o o + 7 8 o o o 7 9 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) [B]=O\nO (4e) [B]O[B]\nLi (4e) [Li][O].[O].[O].[O].[O]\nB (4e) [O][B](=O)[O]", + "composition": "B4Li4O8", + "cif_symmetrized": "data_LiBO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.76\n_cell_length_b 4.4\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural LiBO2\n_chemical_formula_sum 'Li4 B4 O8'\n_cell_volume 158.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.44 0.72 0.85 1.0\n B B1 4 0.13 0.18 0.78 1.0\n O O2 4 0.09 0.64 0.27 1.0\n O O3 4 0.36 0.22 0.33 1.0\n", + "cif_p1": "data_LiBO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 5.76\n_cell_length_c 6.71\n_cell_angle_alpha 110.62\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBO2\n_chemical_formula_sum 'Li4 B4 O8'\n_cell_volume 158.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.78 0.56 0.65 1.0\n Li Li1 1 0.28 0.44 0.85 1.0\n Li Li2 1 0.22 0.44 0.35 1.0\n Li Li3 1 0.72 0.56 0.15 1.0\n B B4 1 0.32 0.87 0.72 1.0\n B B5 1 0.82 0.13 0.78 1.0\n B B6 1 0.68 0.13 0.28 1.0\n B B7 1 0.18 0.87 0.22 1.0\n O O8 1 0.64 0.91 0.73 1.0\n O O9 1 0.14 0.09 0.77 1.0\n O O10 1 0.36 0.09 0.27 1.0\n O O11 1 0.86 0.91 0.23 1.0\n O O12 1 0.22 0.64 0.67 1.0\n O O13 1 0.72 0.36 0.83 1.0\n O O14 1 0.78 0.36 0.33 1.0\n O O15 1 0.28 0.64 0.17 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 3.1 2 69\nLi 3 2.8 1 69 2 -180\nB 1 2.6 3 59 2 -72\nB 2 2.9 1 62 3 118\nB 3 2.6 1 59 4 72\nB 4 2.9 3 62 5 -69\nO 5 1.4 1 49 2 141\nO 2 2.0 6 73 3 90\nO 7 1.4 3 49 4 -141\nO 4 2.0 8 73 9 -71\nO 5 1.3 2 35 3 20\nO 6 1.3 2 36 1 38\nO 7 1.3 4 35 1 -20\nO 8 1.3 4 36 3 -38", + "mbid": "mb-log-kvrh-01520", + "atom_sequences": "Li Li Li Li B B B B O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li B B B B O O O O O O O O 4.4 5.76 6.71 110 90 90", + "crystal_text_llm": "4.4 5.8 6.7\n110 90 90\nLi\n0.78 0.56 0.65\nLi\n0.28 0.44 0.85\nLi\n0.22 0.44 0.35\nLi\n0.72 0.56 0.15\nB\n0.32 0.87 0.72\nB\n0.82 0.13 0.78\nB\n0.68 0.13 0.28\nB\n0.18 0.87 0.22\nO\n0.64 0.91 0.73\nO\n0.14 0.09 0.77\nO\n0.36 0.09 0.27\nO\n0.86 0.91 0.23\nO\n0.22 0.64 0.67\nO\n0.72 0.36 0.83\nO\n0.78 0.36 0.33\nO\n0.28 0.64 0.17", + "slices": "Li Li Li Li B B B B O O O O O O O O 0 14 o o o 0 13 o o o 0 8 o o o 0 12 + o o 1 9 o o o 1 12 o o o 1 15 o o + 1 13 o o o 2 14 - o o 2 10 o o o 2 15 o o o 2 12 o o o 3 15 o o o 3 13 o o - 3 14 o o o 3 11 o o o 4 12 o o o 4 9 o + o 4 8 o o o 5 8 o - o 5 13 o o o 5 9 + o o 6 10 o o o 6 11 o - o 6 14 o o o 7 11 - o o 7 15 o o o 7 10 o + o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Pt]2345[Pt@]67[Pt@@]84[Pt]49%10[Pt@@]%113[Pt@]32[Pt]2%1256[Pt@@]57[Pt@@]67[Pt]%13%14%151[Pt@@]16[Pt]64%15([Pt@]%13([Pt@]4%14[Pt@]32[Pt]%12574)[Pt@@]9%116)[Pt@]8%101\nPt (2c) [Ca]1[Pt@]23[Ca][Pt@@]45[Ca][Pt@@]61[Pt@@]17[Pt@@]83[Pt]391([Pt@@]12[Pt@@]63[Pt@@]491)[Pt@@]578\nPt (3g) [Ca]1[Pt]234[Pt]561([Ca]2)[Pt@]12[Pt@]75[Pt]5861[Pt@]13[Pt@]45[Pt]341[Pt]278([Ca]3)[Ca]4", + "composition": "CaPt5", + "cif_symmetrized": "data_CaPt5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaPt5\n_chemical_formula_sum 'Ca1 Pt5'\n_cell_volume 111.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPt5\n_chemical_formula_sum 'Ca1 Pt5'\n_cell_volume 111.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.33 0.67 0.0 1.0\n Pt Pt2 1 0.67 0.33 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n Pt Pt4 1 0.5 0.5 0.5 1.0\n Pt Pt5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ca\nPt 1 3.1\nPt 2 3.1 1 60\nPt 3 2.7 1 73 2 121\nPt 4 2.7 3 60 2 -30\nPt 5 2.7 2 60 1 -80", + "mbid": "mb-log-kvrh-01525", + "atom_sequences": "Ca Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Pt Pt Pt Pt Pt 5.4 5.4 4.43 90 90 120", + "crystal_text_llm": "5.4 5.4 4.4\n90 90 119\nCa\n0.00 0.00 0.00\nPt\n0.33 0.67 0.00\nPt\n0.67 0.33 0.00\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.50\nPt\n0.00 0.50 0.50", + "slices": "Ca Pt Pt Pt Pt Pt 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Pnma\nAs (4c) [As]1[Zr]2[Zr@@]34[As][Zr@@]51[As][Zr@@]14[Zr@@]2([As]5)[As]31\nAs (4c) [As]1[Zr]2[Zr]3[As][Zr@@]41[As]1[As]2[Zr]4[As]31\nZr (4c) [As][Zr]1([As])([As])([As])[As][As][As]1.[As].[As]", + "composition": "As8Zr4", + "cif_symmetrized": "data_ZrAs2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.86\n_cell_length_b 3.73\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrAs2\n_chemical_formula_sum 'Zr4 As8'\n_cell_volume 233.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.23 0.75 0.84 1.0\n As As1 4 0.08 0.75 0.15 1.0\n As As2 4 0.12 0.75 0.54 1.0\n", + "cif_p1": "data_ZrAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.86\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAs2\n_chemical_formula_sum 'Zr4 As8'\n_cell_volume 233.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr8 1 0.25 0.27 0.66 1.0\n Zr Zr9 1 0.75 0.73 0.34 1.0\n Zr Zr10 1 0.25 0.77 0.84 1.0\n Zr Zr11 1 0.75 0.23 0.16 1.0\n As As0 1 0.25 0.42 0.35 1.0\n As As1 1 0.75 0.58 0.65 1.0\n As As2 1 0.25 0.92 0.15 1.0\n As As3 1 0.75 0.08 0.85 1.0\n As As4 1 0.75 0.12 0.46 1.0\n As As5 1 0.25 0.88 0.54 1.0\n As As6 1 0.75 0.62 0.04 1.0\n As As7 1 0.25 0.38 0.96 1.0\n", + "zmatrix": "Zr\nZr 1 4.7\nZr 1 3.8 2 70\nZr 2 3.8 1 70 3 180\nAs 2 2.8 4 49 1 -36\nAs 1 2.8 3 49 2 36\nAs 2 2.9 5 87 4 105\nAs 1 2.9 6 87 3 -105\nAs 4 2.8 1 29 5 174\nAs 3 2.8 2 29 6 -174\nAs 2 2.8 4 50 7 -41\nAs 1 2.8 3 50 8 41", + "mbid": "mb-log-kvrh-01527", + "atom_sequences": "Zr Zr Zr Zr As As As As As As As As", + "atom_sequences_plusplus": "Zr Zr Zr Zr As As As As As As As As 3.73 6.86 9.14 90 90 90", + "crystal_text_llm": "3.7 6.9 9.1\n90 90 90\nZr\n0.25 0.27 0.66\nZr\n0.75 0.73 0.34\nZr\n0.25 0.77 0.84\nZr\n0.75 0.23 0.16\nAs\n0.25 0.42 0.35\nAs\n0.75 0.58 0.65\nAs\n0.25 0.92 0.15\nAs\n0.75 0.08 0.85\nAs\n0.75 0.12 0.46\nAs\n0.25 0.88 0.54\nAs\n0.75 0.62 0.04\nAs\n0.25 0.38 0.96", + "slices": "Zr Zr Zr Zr As As As As As As As As 0 8 - o o 0 8 o o o 0 7 - o o 0 7 o o o 0 5 - o o 0 5 o o o 0 9 o - o 0 4 o o o 0 11 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 9 o o o 1 9 + o o 1 10 o o o 1 5 o o o 1 8 o + o 2 5 - o o 2 5 o o o 2 10 - o + 2 10 o o + 2 7 - + o 2 7 o + o 2 11 o o o 2 9 o o o 2 6 o o + 3 6 o - o 3 6 + - o 3 11 o o - 3 11 + o - 3 4 o o o 3 4 + o o 3 7 o o - 3 8 o o o 3 10 o o o 4 8 - o o 4 8 o o o 5 9 o o o 5 9 + o o 6 10 - o o 6 10 o o o 7 11 o o o 7 11 + o o 8 9 o - o 8 9 + - o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "P2_12_12_1\nSe (4a) [Se][Se][Ag]\nAg (4a) [Se][Se][Ag]([Se])([Se])[Se]\nCs (4a) [Se][Se][Ag]([Se])[Se].[Se][Se][Ag][Se][Se].[Se].[Se].[Se].[Cs]\nSe (4a) [Se][Se][Ag].[Ag]\nSe (4a) [Se][Se][Se]\nSe (4a) [Se][Se][Se].[Ag]", + "composition": "Ag4Cs4Se16", + "cif_symmetrized": "data_CsAgSe4\n_symmetry_space_group_name_H-M P2_12_12_1\n_cell_length_a 5.93\n_cell_length_b 9.49\n_cell_length_c 14.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 19\n_chemical_formula_structural CsAgSe4\n_chemical_formula_sum 'Cs4 Ag4 Se16'\n_cell_volume 813.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.18 0.44 0.17 1.0\n Ag Ag1 4 0.04 0.37 0.44 1.0\n Se Se2 4 0.08 0.92 0.57 1.0\n Se Se3 4 0.12 0.8 0.89 1.0\n Se Se4 4 0.15 0.13 0.66 1.0\n Se Se5 4 0.19 0.63 0.4 1.0\n", + "cif_p1": "data_CsAgSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 9.49\n_cell_length_c 14.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAgSe4\n_chemical_formula_sum 'Cs4 Ag4 Se16'\n_cell_volume 813.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs20 1 0.32 0.56 0.67 1.0\n Cs Cs21 1 0.82 0.94 0.33 1.0\n Cs Cs22 1 0.68 0.06 0.83 1.0\n Cs Cs23 1 0.18 0.44 0.17 1.0\n Ag Ag16 1 0.54 0.13 0.56 1.0\n Ag Ag17 1 0.04 0.37 0.44 1.0\n Ag Ag18 1 0.46 0.63 0.94 1.0\n Ag Ag19 1 0.96 0.87 0.06 1.0\n Se Se0 1 0.88 0.3 0.61 1.0\n Se Se1 1 0.38 0.2 0.39 1.0\n Se Se2 1 0.12 0.8 0.89 1.0\n Se Se3 1 0.62 0.7 0.11 1.0\n Se Se4 1 0.15 0.13 0.66 1.0\n Se Se5 1 0.65 0.37 0.34 1.0\n Se Se6 1 0.85 0.63 0.84 1.0\n Se Se7 1 0.35 0.87 0.16 1.0\n Se Se8 1 0.81 0.13 0.1 1.0\n Se Se9 1 0.31 0.37 0.9 1.0\n Se Se10 1 0.19 0.63 0.4 1.0\n Se Se11 1 0.69 0.87 0.6 1.0\n Se Se12 1 0.42 0.08 0.07 1.0\n Se Se13 1 0.92 0.42 0.93 1.0\n Se Se14 1 0.58 0.58 0.43 1.0\n Se Se15 1 0.08 0.92 0.57 1.0\n", + "zmatrix": "Cs\nCs 1 6.7\nCs 1 5.7 2 125\nCs 2 6.5 1 68 3 89\nAg 3 4.1 1 53 4 2\nAg 1 4.1 4 25 5 -67\nAg 1 4.1 3 69 5 -174\nAg 2 4.1 4 69 6 168\nSe 5 2.7 3 72 1 66\nSe 6 2.7 5 39 4 16\nSe 7 2.7 1 72 6 -97\nSe 8 2.7 4 3 2 -60\nSe 5 2.8 6 67 3 34\nSe 10 2.4 4 63 6 -112\nSe 7 2.8 1 69 9 39\nSe 12 2.4 2 63 8 -112\nSe 14 4.3 4 74 10 96\nSe 7 2.7 3 33 1 79\nSe 6 2.7 14 67 4 -76\nSe 1 3.8 2 31 15 35\nSe 17 2.4 4 54 10 96\nSe 15 2.4 7 80 18 -55\nSe 19 2.4 14 39 20 1\nSe 20 3.7 19 51 1 -83", + "mbid": "mb-log-kvrh-01528", + "atom_sequences": "Cs Cs Cs Cs Ag Ag Ag Ag Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Cs Cs Cs Cs Ag Ag Ag Ag Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 5.93 9.49 14.47 90 90 90", + "crystal_text_llm": "5.9 9.5 14.5\n90 90 90\nCs\n0.32 0.56 0.67\nCs\n0.82 0.94 0.33\nCs\n0.68 0.06 0.83\nCs\n0.18 0.44 0.17\nAg\n0.54 0.13 0.56\nAg\n0.04 0.37 0.44\nAg\n0.46 0.63 0.94\nAg\n0.96 0.87 0.06\nSe\n0.88 0.30 0.61\nSe\n0.38 0.20 0.39\nSe\n0.12 0.80 0.89\nSe\n0.62 0.70 0.11\nSe\n0.15 0.13 0.66\nSe\n0.65 0.37 0.34\nSe\n0.85 0.63 0.84\nSe\n0.35 0.87 0.16\nSe\n0.81 0.13 0.10\nSe\n0.31 0.37 0.90\nSe\n0.19 0.63 0.40\nSe\n0.69 0.87 0.60\nSe\n0.42 0.08 0.07\nSe\n0.92 0.42 0.93\nSe\n0.58 0.58 0.43\nSe\n0.08 0.92 0.57", + "slices": "Cs Cs Cs Cs Ag Ag Ag Ag Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 12 o o o 0 5 o o o 0 8 - o o 0 8 o o o 0 17 o o o 0 23 o o o 0 18 o o o 0 10 o o o 0 14 - o o 0 14 o o o 0 4 o o o 0 22 o o o 0 19 o o o 0 6 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 22 o o o 1 19 o o o 1 16 o + o 1 13 o + o 1 9 o + o 1 9 + + o 1 4 o + o 1 7 o o o 1 23 + o o 1 18 + o o 1 5 + + o 2 10 o - o 2 10 + - o 2 6 o - o 2 12 o o o 2 12 + o o 2 4 o o o 2 20 o o + 2 17 o o o 2 19 o - o 2 7 o - + 2 14 o - o 2 8 o o o 2 16 o o + 2 21 o o o 3 16 - o o 3 21 - o - 3 5 o o o 3 13 - o o 3 13 o o o 3 11 - o o 3 11 o o o 3 7 - o o 3 20 o o o 3 17 o o - 3 9 o o o 3 15 o o o 3 6 o o - 3 18 o o o 4 9 o o o 4 12 o o o 4 19 o - o 4 8 o o o 5 13 - o o 5 8 - o o 5 9 o o o 5 18 o o o 6 17 o o o 6 10 o o o 6 14 o o o 6 11 o o + 7 11 o o o 7 16 o + o 7 10 + o - 7 15 + o o 8 12 + o o 9 13 o o o 10 14 - o o 11 15 o o o 12 23 o - o 13 22 o o o 14 21 o o o 15 20 o + o 16 20 o o o 17 21 - o o 18 22 o o o 19 23 + o o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Nd]12[Si]3[Nd]4[Si@]51[Fe]1634[Si@@]32[Nd]5[Si]6[Nd]13\nSi (2c) [Fe]1234[Fe]567[Nd@]83[Nd@@]32[Fe]291[Si]1%1045[Fe]462[Nd]781[Nd]39%104\nNd (2c) [Nd]12[Nd]3[Si]42[Nd]1[Nd]34.[Si]1[Fe]234[Fe]561[Nd]1784[Fe]43([Si]2)[Fe]67([Si]51)[Si]84", + "composition": "Fe2Nd2Si2", + "cif_symmetrized": "data_NdFeSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NdFeSi\n_chemical_formula_sum 'Nd2 Fe2 Si2'\n_cell_volume 115.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.5 0.31 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.84 1.0\n", + "cif_p1": "data_NdFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdFeSi\n_chemical_formula_sum 'Nd2 Fe2 Si2'\n_cell_volume 115.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd4 1 0.25 0.25 0.69 1.0\n Nd Nd5 1 0.75 0.75 0.31 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.84 1.0\n Si Si1 1 0.25 0.25 0.16 1.0\n", + "zmatrix": "Nd\nNd 1 3.9\nFe 2 3.0 1 98\nFe 3 2.9 2 61 1 94\nSi 1 3.1 2 63 3 151\nSi 3 2.3 4 52 2 85", + "mbid": "mb-log-kvrh-01533", + "atom_sequences": "Nd Nd Fe Fe Si Si", + "atom_sequences_plusplus": "Nd Nd Fe Fe Si Si 4.06 4.06 7.0 90 90 90", + "crystal_text_llm": "4.1 4.1 7.0\n90 90 90\nNd\n0.25 0.25 0.69\nNd\n0.75 0.75 0.31\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.84\nSi\n0.25 0.25 0.16", + "slices": "Nd Nd Fe Fe Si Si 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 5 o o + 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 4 o o - 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pnma\nSi (4c) [Mo]1234[Hf]567[Hf]891[Hf]1%10%112[Hf]2%1235[Si]3541[Mo]168[Mo]4723[Mo]9%1051[Hf]%11%124\nHf (4c) [Mo]12[Mo]3[Si]4[Hf]5678[Si]1[Hf@@]19[Mo@@]%10([Si]25)[Mo]27([Si]36)[Hf@@]41[Si]89%102\nMo (4c) [Si]12[Hf@@]34[Hf@@]56[Si]784[Mo]49%101[Mo]1%112[Hf]237[Si]3%10%11[Mo]91([Si]54)[Hf]6823", + "composition": "Hf4Mo4Si4", + "cif_symmetrized": "data_HfSiMo\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.95\n_cell_length_b 3.51\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfSiMo\n_chemical_formula_sum 'Hf4 Si4 Mo4'\n_cell_volume 199.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.04 0.25 0.33 1.0\n Si Si1 4 0.24 0.75 0.14 1.0\n Mo Mo2 4 0.13 0.25 0.94 1.0\n", + "cif_p1": "data_HfSiMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 6.95\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiMo\n_chemical_formula_sum 'Hf4 Si4 Mo4'\n_cell_volume 199.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.25 0.54 0.83 1.0\n Hf Hf9 1 0.75 0.46 0.17 1.0\n Hf Hf10 1 0.25 0.04 0.67 1.0\n Hf Hf11 1 0.75 0.96 0.33 1.0\n Si Si0 1 0.25 0.76 0.14 1.0\n Si Si1 1 0.75 0.24 0.86 1.0\n Si Si2 1 0.25 0.26 0.36 1.0\n Si Si3 1 0.75 0.74 0.64 1.0\n Mo Mo4 1 0.75 0.87 0.94 1.0\n Mo Mo5 1 0.25 0.13 0.06 1.0\n Mo Mo6 1 0.75 0.37 0.56 1.0\n Mo Mo7 1 0.25 0.63 0.44 1.0\n", + "zmatrix": "Hf\nHf 1 5.8\nHf 1 3.7 2 64\nHf 2 3.7 1 64 3 -180\nSi 2 2.7 4 47 1 100\nSi 1 2.7 3 47 2 -100\nSi 2 2.7 3 21 5 -49\nSi 1 2.7 4 21 6 49\nMo 8 2.6 1 67 6 -101\nMo 7 2.6 2 67 5 101\nMo 7 2.5 6 30 8 38\nMo 8 2.5 5 30 7 -38", + "mbid": "mb-log-kvrh-01536", + "atom_sequences": "Hf Hf Hf Hf Si Si Si Si Mo Mo Mo Mo", + "atom_sequences_plusplus": "Hf Hf Hf Hf Si Si Si Si Mo Mo Mo Mo 3.51 6.95 8.21 90 90 90", + "crystal_text_llm": "3.5 6.9 8.2\n90 90 90\nHf\n0.25 0.54 0.83\nHf\n0.75 0.46 0.17\nHf\n0.25 0.04 0.67\nHf\n0.75 0.96 0.33\nSi\n0.25 0.76 0.14\nSi\n0.75 0.24 0.86\nSi\n0.25 0.26 0.36\nSi\n0.75 0.74 0.64\nMo\n0.75 0.87 0.94\nMo\n0.25 0.13 0.06\nMo\n0.75 0.37 0.56\nMo\n0.25 0.63 0.44", + "slices": "Hf Hf Hf Hf Si Si Si Si Mo Mo Mo Mo 0 10 - o o 0 10 o o o 0 1 - o + 0 1 o o + 0 5 - o o 0 5 o o o 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 9 o o + 0 11 o o o 0 4 o o + 1 9 o o o 1 9 + o o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 11 o o o 1 11 + o o 1 5 o o - 1 10 o o o 1 8 o o - 2 7 - - o 2 7 o - o 2 3 - - o 2 3 o - o 2 8 - - o 2 8 o - o 2 10 - o o 2 10 o o o 2 5 - o o 2 5 o o o 2 11 o - o 2 6 o o o 2 9 o o + 3 4 o o o 3 4 + o o 3 11 o o o 3 11 + o o 3 9 o + o 3 9 + + o 3 6 o + o 3 6 + + o 3 8 o o - 3 7 o o o 3 10 o + o 4 8 - o - 4 8 o o - 4 11 o o o 4 9 o + o 5 9 o o + 5 9 + o + 5 8 o - o 5 10 o o o 6 10 - o o 6 10 o o o 6 9 o o o 6 11 o o o 7 11 o o o 7 11 + o o 7 10 o o o 7 8 o o o 8 9 o + + 8 9 + + + 10 11 o o o 10 11 + o o " + }, + { + "local_env": "Pm-3m\nRb (1a) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nCa (1b) F[Ca]F.[F].[F].[F].[F]\nF (3c) F[Ca].[Ca]", + "composition": "CaF3Rb", + "cif_symmetrized": "data_RbCaF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbCaF3\n_chemical_formula_sum 'Rb1 Ca1 F3'\n_cell_volume 92.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbCaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCaF3\n_chemical_formula_sum 'Rb1 Ca1 F3'\n_cell_volume 92.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.0 0.0 0.0 1.0\n Ca Ca3 1 0.5 0.5 0.5 1.0\n F F0 1 0.5 0.0 0.5 1.0\n F F1 1 0.5 0.5 0.0 1.0\n F F2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Rb\nCa 1 3.9\nF 2 2.3 1 55\nF 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", + "mbid": "mb-log-kvrh-01542", + "atom_sequences": "Rb Ca F F F", + "atom_sequences_plusplus": "Rb Ca F F F 4.52 4.52 4.52 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nRb\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00\nF\n0.00 0.50 0.50", + "slices": "Rb Ca F F F 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "R-3m\nNi (1a) Br[Ni](Br)(Br)(Br)(Br)Br\nBr (2c) [Ni]Br.[Ni].[Ni]", + "composition": "Br2Ni", + "cif_symmetrized": "data_NiBr2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 18.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NiBr2\n_chemical_formula_sum 'Ni3 Br6'\n_cell_volume 218.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.0 1.0\n Br Br1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NiBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 6.59\n_cell_length_c 6.59\n_cell_angle_alpha 32.39\n_cell_angle_beta 32.39\n_cell_angle_gamma 32.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBr2\n_chemical_formula_sum 'Ni1 Br2'\n_cell_volume 72.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.26 0.26 0.26 1.0\n Br Br2 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Ni\nBr 1 4.8\nBr 2 9.0 1 180", + "mbid": "mb-log-kvrh-01546", + "atom_sequences": "Ni Br Br", + "atom_sequences_plusplus": "Ni Br Br 6.59 6.59 6.59 32 32 32", + "crystal_text_llm": "6.6 6.6 6.6\n32 32 32\nNi\n0.00 0.00 0.00\nBr\n0.26 0.26 0.26\nBr\n0.74 0.74 0.74", + "slices": "Ni Br Br 0 1 o - o 0 1 - o o 0 1 o o - 0 2 - - o 0 2 o - - 0 2 - o - " + }, + { + "local_env": "P2_1/m\nZr (2e) [Co]1P2[Zr@]34[Zr@@]56P1[Zr]1782P245[Zr@]43[Co]8P1[Co]7[Zr@]624\nZr (2e) [Co]1P2[Zr@]34[Zr@@]56P1[Zr]1782[Co]245[Zr@]43[Co]8P1[Co]7[Zr@]624\nP (2e) [Zr]1234[Zr]567[Zr]81[Zr]19%104[Co]4%113[Zr]325[Co]256[Zr]6781[Zr]9432P%10%1156\nCo (2e) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345P568[Co]7912P%12%134[Zr]%10%1135", + "composition": "Co2P2Zr4", + "cif_symmetrized": "data_Zr2CoP\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.27\n_cell_length_b 3.66\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Zr2CoP\n_chemical_formula_sum 'Zr4 Co2 P2'\n_cell_volume 134.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.23 0.75 0.44 1.0\n Zr Zr1 2 0.29 0.25 0.08 1.0\n Co Co2 2 0.35 0.25 0.71 1.0\n P P3 2 0.14 0.75 0.79 1.0\n", + "cif_p1": "data_Zr2CoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 5.27\n_cell_length_c 7.47\n_cell_angle_alpha 111.12\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CoP\n_chemical_formula_sum 'Zr4 Co2 P2'\n_cell_volume 134.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.25 0.79 0.56 1.0\n Zr Zr5 1 0.75 0.21 0.44 1.0\n Zr Zr6 1 0.25 0.79 0.08 1.0\n Zr Zr7 1 0.75 0.21 0.92 1.0\n Co Co2 1 0.25 0.36 0.71 1.0\n Co Co3 1 0.75 0.64 0.29 1.0\n P P0 1 0.25 0.35 0.21 1.0\n P P1 1 0.75 0.65 0.79 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nZr 1 3.6 2 92\nZr 2 3.6 1 92 3 -180\nCo 2 2.6 4 48 1 -36\nCo 1 2.6 3 48 2 36\nP 6 2.3 2 63 3 -2\nP 5 2.3 1 63 4 2", + "mbid": "mb-log-kvrh-01553", + "atom_sequences": "Zr Zr Zr Zr Co Co P P", + "atom_sequences_plusplus": "Zr Zr Zr Zr Co Co P P 3.66 5.27 7.47 111 90 90", + "crystal_text_llm": "3.7 5.3 7.5\n111 90 90\nZr\n0.25 0.79 0.56\nZr\n0.75 0.21 0.44\nZr\n0.25 0.79 0.08\nZr\n0.75 0.21 0.92\nCo\n0.25 0.36 0.71\nCo\n0.75 0.64 0.29\nP\n0.25 0.35 0.21\nP\n0.75 0.65 0.79", + "slices": "Zr Zr Zr Zr Co Co P P 0 5 - o o 0 5 o o o 0 7 - o o 0 7 o o o 0 1 - + o 0 1 o + o 0 6 o o o 0 4 o o o 0 4 o + o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 5 o - o 1 5 o o o 1 7 o o o 2 7 - o - 2 7 o o - 2 5 - o o 2 5 o o o 2 4 o o - 2 6 o o o 2 6 o + o 3 4 o o o 3 4 + o o 3 6 o o + 3 6 + o + 3 7 o - o 3 7 o o o 3 5 o o + 4 7 - o o 4 7 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "P4/nmm\nCu (2a) [Sr][Cu@]12[Sr][Cu]3[Sb]2[Cu@@]24[Sb]1[Cu][Sb]4[Cu][Sb]32.[Sr].[Sr]\nSb (2b) [Sb]1[Cu@]23[Sb][Cu]456[Sr][Cu]71([Sr]4)[Sb][Cu]([Sr]2)([Sr]3)([Sb]57)[Sb]6\nSr (2c) [Cu]1[Sb]2[Cu][Sb]3[Cu][Sb]4[Cu][Sb]1[Cu]1=[Sb][Cu]2[Sb]2[Cu]3[Sb]2[Cu]4=[Sb]1.[Sr]\nSb (2c) [Cu][Sb]1[Cu]2[Sr][Cu][Sr][Cu][Sr][Cu]1[Sr]2\nCu (2c) [Sr][Sb]([Cu]123[Sb]4[Sb]2[Sb]1[Sb]34)[Sr].[Sr].[Sr]", + "composition": "Cu4Sb4Sr2", + "cif_symmetrized": "data_Sr(CuSb)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 10.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Sr(CuSb)2\n_chemical_formula_sum 'Sr2 Cu4 Sb4'\n_cell_volume 227.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.76 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n Cu Cu2 2 0.0 0.5 0.36 1.0\n Sb Sb3 2 0.0 0.0 0.5 1.0\n Sb Sb4 2 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Sr(CuSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 10.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CuSb)2\n_chemical_formula_sum 'Sr2 Cu4 Sb4'\n_cell_volume 227.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.25 0.24 1.0\n Sr Sr1 1 0.75 0.75 0.76 1.0\n Cu Cu2 1 0.25 0.25 0.64 1.0\n Cu Cu3 1 0.75 0.25 0.0 1.0\n Cu Cu4 1 0.75 0.75 0.36 1.0\n Cu Cu5 1 0.25 0.75 0.0 1.0\n Sb Sb6 1 0.75 0.75 0.13 1.0\n Sb Sb7 1 0.25 0.75 0.5 1.0\n Sb Sb8 1 0.75 0.25 0.5 1.0\n Sb Sb9 1 0.25 0.25 0.87 1.0\n", + "zmatrix": "Sr\nSr 1 6.6\nCu 2 3.5 1 37\nCu 1 3.5 3 139 2 45\nCu 1 3.5 2 37 3 180\nCu 4 3.2 1 62 5 -86\nSb 5 2.6 4 30 6 -49\nSb 5 2.7 3 36 1 90\nSb 5 2.7 3 36 8 -180\nSb 3 2.6 2 67 8 -141", + "mbid": "mb-log-kvrh-01554", + "atom_sequences": "Sr Sr Cu Cu Cu Cu Sb Sb Sb Sb", + "atom_sequences_plusplus": "Sr Sr Cu Cu Cu Cu Sb Sb Sb Sb 4.55 4.55 10.97 90 90 90", + "crystal_text_llm": "4.6 4.6 11.0\n90 90 90\nSr\n0.25 0.25 0.24\nSr\n0.75 0.75 0.76\nCu\n0.25 0.25 0.64\nCu\n0.75 0.25 0.00\nCu\n0.75 0.75 0.36\nCu\n0.25 0.75 0.00\nSb\n0.75 0.75 0.13\nSb\n0.25 0.75 0.50\nSb\n0.75 0.25 0.50\nSb\n0.25 0.25 0.87", + "slices": "Sr Sr Cu Cu Cu Cu Sb Sb Sb Sb 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 8 - o o 0 8 o o o 0 5 o - o 0 5 o o o 0 7 o - o 0 7 o o o 0 9 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 9 o o o 1 9 o + o 1 9 + o o 1 9 + + o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 8 o o o 1 8 o + o 1 3 o o + 1 3 o + + 1 6 o o + 2 8 - o o 2 8 o o o 2 7 o - o 2 7 o o o 2 9 o o o 3 5 o - o 3 5 o o o 3 5 + - o 3 5 + o o 3 9 o o - 3 9 + o - 3 6 o - o 3 6 o o o 4 7 o o o 4 7 + o o 4 8 o o o 4 8 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 9 o o - 5 9 o + - 7 8 - o o 7 8 - + o 7 8 o o o 7 8 o + o " + }, + { + "local_env": "Pnma\nSr (4c) [In]1[Pt]2[In][Pt]3[In][Pt@]45[In][Pt]1[Sr][Pt]([Sr]2)([In]3)([Sr]4)[In]5\nIn (4c) [Sr]1[Pt]23[Sr][Pt]456[Sr][Pt]71([Sr]4)[In][Pt]([Sr]2)([Sr]3)([In]57)[In]6\nPt (4c) [Sr][In]([Pt]123([In][Sr][In]3[Sr]2)[Sr][In]1)[Sr]", + "composition": "In4Pt4Sr4", + "cif_symmetrized": "data_SrInPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.66\n_cell_length_b 4.57\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrInPt\n_chemical_formula_sum 'Sr4 In4 Pt4'\n_cell_volume 301.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.03 0.25 0.32 1.0\n In In1 4 0.15 0.25 0.94 1.0\n Pt Pt2 4 0.22 0.75 0.12 1.0\n", + "cif_p1": "data_SrInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 7.66\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrInPt\n_chemical_formula_sum 'Sr4 In4 Pt4'\n_cell_volume 301.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.75 0.97 0.32 1.0\n Sr Sr1 1 0.25 0.03 0.68 1.0\n Sr Sr2 1 0.75 0.47 0.18 1.0\n Sr Sr3 1 0.25 0.53 0.82 1.0\n In In4 1 0.75 0.35 0.56 1.0\n In In5 1 0.25 0.15 0.06 1.0\n In In6 1 0.25 0.65 0.44 1.0\n In In7 1 0.75 0.85 0.94 1.0\n Pt Pt8 1 0.25 0.78 0.12 1.0\n Pt Pt9 1 0.25 0.28 0.38 1.0\n Pt Pt10 1 0.75 0.72 0.62 1.0\n Pt Pt11 1 0.75 0.22 0.88 1.0\n", + "zmatrix": "Sr\nSr 1 8.2\nSr 1 4.0 2 44\nSr 2 4.0 1 44 3 180\nIn 3 3.4 4 30 2 -55\nIn 3 3.5 5 95 2 -6\nIn 5 3.4 4 60 3 0\nIn 4 3.5 5 92 7 -95\nPt 7 2.9 1 60 3 -69\nPt 5 2.8 7 54 6 -26\nPt 7 2.8 5 54 8 26\nPt 5 2.9 2 60 4 69", + "mbid": "mb-log-kvrh-01557", + "atom_sequences": "Sr Sr Sr Sr In In In In Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sr Sr Sr Sr In In In In Pt Pt Pt Pt 4.57 7.66 8.63 90 90 90", + "crystal_text_llm": "4.6 7.7 8.6\n90 90 90\nSr\n0.75 0.97 0.32\nSr\n0.25 0.03 0.68\nSr\n0.75 0.47 0.18\nSr\n0.25 0.53 0.82\nIn\n0.75 0.35 0.56\nIn\n0.25 0.15 0.06\nIn\n0.25 0.65 0.44\nIn\n0.75 0.85 0.94\nPt\n0.25 0.78 0.12\nPt\n0.25 0.28 0.38\nPt\n0.75 0.72 0.62\nPt\n0.75 0.22 0.88", + "slices": "Sr Sr Sr Sr In In In In Pt Pt Pt Pt 0 8 o o o 0 8 + o o 0 6 o o o 0 6 + o o 0 5 o + o 0 5 + + o 0 9 o + o 0 9 + + o 0 1 o + o 0 1 + + o 0 7 o o - 0 10 o o o 0 4 o + o 1 10 - - o 1 10 o - o 1 7 - - o 1 7 o - o 1 4 - o o 1 4 o o o 1 11 - o o 1 11 o o o 1 6 o - o 1 9 o o o 1 5 o o + 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 + o o 2 3 o o - 2 3 + o - 2 6 o o o 2 6 + o o 2 11 o o - 2 4 o o o 2 7 o o - 3 4 - o o 3 4 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 5 o o + 3 6 o o o 3 8 o o + 4 9 o o o 4 9 + o o 4 6 o o o 4 6 + o o 4 11 o o o 4 10 o o o 5 7 - - - 5 7 o - - 5 11 - o - 5 11 o o - 5 8 o - o 5 9 o o o 6 10 - o o 6 10 o o o 6 9 o o o 6 8 o o o 7 8 o o + 7 8 + o + 7 10 o o o 7 11 o + o " + }, + { + "local_env": "Pbcm\nFe (4c) [Fe]12[Si]3[Sc@@]42[Si]2[Fe]5673[Si]1[Sc@]12[Si]6[Fe@@]71[Si]45\nSi (4c) [Si]12[Sc]345[Fe]671[Fe]184[Sc]495[Fe]523[Si]2371[Fe]6[Fe]452[Si@@]893\nSi (4d) [Fe]12345[Fe]6789[Sc]%10%112[Sc]2%121[Si@]13[Sc]3%1357[Si]5746[Fe]421[Fe]1%11%125[Sc]28%10[Si@@]93[Fe]%137412\nFe (4d) [Sc]1234[Sc@]56[Si@]71[Sc]184[Si]492[Si]235[Fe]3714[Si@]16[Sc@]92[Si@]831\nSc (4d) [Si]12[Sc]3456[Fe]789%10[Fe]%11%121[Fe]1%132[Si@@]24[Fe]4%1451[Si]15%156[Si]637([Sc]3%10([Si]8%11)[Fe]756[Sc]2%14%15[Si]37)[Fe@]21[Si@@]9%12[Si@]%1342", + "composition": "Fe8Sc4Si8", + "cif_symmetrized": "data_Sc(FeSi)2\n_symmetry_space_group_name_H-M Pbcm\n_cell_length_a 7.45\n_cell_length_b 7.06\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 57\n_chemical_formula_structural Sc(FeSi)2\n_chemical_formula_sum 'Sc4 Fe8 Si8'\n_cell_volume 262.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y+1/2, -z'\n 6 '-x, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.25 0.59 0.25 1.0\n Fe Fe1 4 0.12 0.51 0.75 1.0\n Fe Fe2 4 0.38 0.25 0.0 1.0\n Si Si3 4 0.05 0.25 0.0 1.0\n Si Si4 4 0.42 0.55 0.75 1.0\n", + "cif_p1": "data_Sc(FeSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 7.06\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(FeSi)2\n_chemical_formula_sum 'Sc4 Fe8 Si8'\n_cell_volume 262.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.75 0.91 0.75 1.0\n Sc Sc1 1 0.25 0.09 0.25 1.0\n Sc Sc2 1 0.75 0.41 0.25 1.0\n Sc Sc3 1 0.25 0.59 0.75 1.0\n Fe Fe4 1 0.75 0.51 0.88 1.0\n Fe Fe5 1 0.25 0.49 0.12 1.0\n Fe Fe6 1 0.75 0.01 0.12 1.0\n Fe Fe7 1 0.25 0.99 0.88 1.0\n Fe Fe8 1 0.0 0.75 0.38 1.0\n Fe Fe9 1 0.5 0.25 0.62 1.0\n Fe Fe10 1 0.0 0.25 0.62 1.0\n Fe Fe11 1 0.5 0.75 0.38 1.0\n Si Si12 1 0.75 0.55 0.58 1.0\n Si Si13 1 0.25 0.45 0.42 1.0\n Si Si14 1 0.75 0.05 0.42 1.0\n Si Si15 1 0.25 0.95 0.58 1.0\n Si Si16 1 0.0 0.75 0.05 1.0\n Si Si17 1 0.5 0.25 0.95 1.0\n Si Si18 1 0.0 0.25 0.95 1.0\n Si Si19 1 0.5 0.75 0.05 1.0\n", + "zmatrix": "Sc\nSc 1 7.3\nSc 2 3.3 1 39\nSc 1 3.3 3 63 2 0\nFe 4 2.7 1 57 3 80\nFe 3 2.7 2 57 4 -80\nFe 2 2.7 3 57 6 129\nFe 1 2.7 4 57 5 -129\nFe 6 3.0 4 41 8 -39\nFe 4 2.9 5 64 2 11\nFe 10 2.5 4 65 2 -47\nFe 9 2.5 3 35 6 -139\nSi 5 2.3 12 24 10 62\nSi 6 2.3 10 24 11 47\nSi 7 2.3 10 24 2 -136\nSi 8 2.3 9 24 12 47\nSi 6 2.3 9 54 12 -114\nSi 5 2.3 10 54 4 93\nSi 11 2.5 18 45 4 -94\nSi 6 2.3 12 54 17 66", + "mbid": "mb-log-kvrh-01582", + "atom_sequences": "Sc Sc Sc Sc Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 4.98 7.06 7.45 90 90 90", + "crystal_text_llm": "5.0 7.1 7.4\n90 90 90\nSc\n0.75 0.91 0.75\nSc\n0.25 0.09 0.25\nSc\n0.75 0.41 0.25\nSc\n0.25 0.59 0.75\nFe\n0.75 0.51 0.88\nFe\n0.25 0.49 0.12\nFe\n0.75 0.01 0.12\nFe\n0.25 0.99 0.88\nFe\n0.00 0.75 0.38\nFe\n0.50 0.25 0.62\nFe\n0.00 0.25 0.62\nFe\n0.50 0.75 0.38\nSi\n0.75 0.55 0.58\nSi\n0.25 0.45 0.42\nSi\n0.75 0.05 0.42\nSi\n0.25 0.95 0.58\nSi\n0.00 0.75 0.05\nSi\n0.50 0.25 0.95\nSi\n0.00 0.25 0.95\nSi\n0.50 0.75 0.05", + "slices": "Sc Sc Sc Sc Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 0 11 o o o 0 19 o o + 0 3 o o o 0 3 + o o 0 9 o + o 0 15 o o o 0 15 + o o 0 17 o + o 0 7 o o o 0 7 + o o 0 8 + o o 0 12 o o o 0 16 + o + 0 4 o o o 0 10 + + o 0 14 o + o 0 18 + + o 0 6 o + + 1 16 o - o 1 6 - o o 1 6 o o o 1 8 o - o 1 14 - o o 1 14 o o o 1 18 o o - 1 10 o o o 1 2 - o o 1 2 o o o 1 19 o - o 1 7 o - - 1 15 o - o 1 11 o - o 1 5 o o o 1 17 o o - 1 13 o o o 1 9 o o o 2 17 o o - 2 9 o o o 2 19 o o o 2 5 o o o 2 5 + o o 2 13 o o o 2 13 + o o 2 11 o o o 2 18 + o - 2 6 o o o 2 10 + o o 2 14 o o o 2 16 + o o 2 4 o o - 2 8 + o o 2 12 o o o 3 10 o o o 3 12 - o o 3 12 o o o 3 18 o o o 3 4 - o o 3 4 o o o 3 8 o o o 3 16 o o + 3 13 o o o 3 9 o o o 3 5 o o + 3 17 o o o 3 15 o o o 3 11 o o o 3 19 o o + 3 7 o o o 4 17 o o o 4 19 o o + 4 18 + o o 4 12 o o o 4 16 + o + 5 18 o o - 5 16 o o o 5 17 o o - 5 13 o o o 5 19 o o o 6 19 o - o 6 17 o o - 6 16 + - o 6 18 + o - 6 14 o o o 7 16 o o + 7 18 o + o 7 15 o o o 7 19 o o + 7 17 o + o 8 12 - o o 8 14 - + o 8 11 - o o 8 11 o o o 8 13 o o o 8 16 o o o 8 15 o o o 9 15 o - o 9 13 o o o 9 10 o o o 9 10 + o o 9 14 o o o 9 12 o o o 9 17 o o o 10 14 - o o 10 12 - o o 10 15 o - o 10 13 o o o 10 18 o o o 11 13 o o o 11 15 o o o 11 12 o o o 11 19 o o o 11 14 o + o 12 13 o o o 12 13 + o o 14 15 o - o 14 15 + - o 16 19 - o o 16 19 o o o 17 18 o o o 17 18 + o o " + }, + { + "local_env": "P-62c\nPt (2b) [Sn]12[Sc@]34[Sn]5[Sc@@]61[Sn]1[Pt]7825[Sn]3[Sc@]1([Sn]47)[Sn]68\nPt (4f) [Pt]12[Sc@]34[Sn@]56[Sc]783[Sn@]39[Sc@]%101[Pt]1453[Sc@@]32[Sn@]21[Sc]79%10[Sc]6832\nSn (6g) [Pt]12[Sc]3[Sc@]45[Pt]673[Sn@]32[Pt]289[Sc@]1([Sc]2[Pt]43)[Sc@@]68[Sc@@]579\nSc (6h) [Sn]1[Pt]2[Sn][Pt]345[Sc]672([Pt]1[Sn]3)[Sn]([Pt]6[Sn]5)[Pt]7[Sn]4", + "composition": "Pt6Sc6Sn6", + "cif_symmetrized": "data_ScSnPt\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.45\n_cell_length_b 7.45\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural ScSnPt\n_chemical_formula_sum 'Sc6 Sn6 Pt6'\n_cell_volume 357.47\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.02 0.4 0.75 1.0\n Sn Sn1 6 0.0 0.73 0.0 1.0\n Pt Pt2 4 0.33 0.67 0.46 1.0\n Pt Pt3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_ScSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.45\n_cell_length_b 7.45\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSnPt\n_chemical_formula_sum 'Sc6 Sn6 Pt6'\n_cell_volume 357.47\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.4 0.02 0.25 1.0\n Sc Sc1 1 0.61 0.6 0.25 1.0\n Sc Sc2 1 0.98 0.39 0.25 1.0\n Sc Sc3 1 0.39 0.98 0.75 1.0\n Sc Sc4 1 0.6 0.61 0.75 1.0\n Sc Sc5 1 0.02 0.4 0.75 1.0\n Sn Sn6 1 0.27 0.27 0.0 1.0\n Sn Sn7 1 0.0 0.73 0.0 1.0\n Sn Sn8 1 0.0 0.73 0.5 1.0\n Sn Sn9 1 0.73 0.0 0.5 1.0\n Sn Sn10 1 0.27 0.27 0.5 1.0\n Sn Sn11 1 0.73 0.0 0.0 1.0\n Pt Pt12 1 0.0 0.0 0.75 1.0\n Pt Pt13 1 0.0 0.0 0.25 1.0\n Pt Pt14 1 0.67 0.33 0.96 1.0\n Pt Pt15 1 0.33 0.67 0.46 1.0\n Pt Pt16 1 0.33 0.67 0.04 1.0\n Pt Pt17 1 0.67 0.33 0.54 1.0\n", + "zmatrix": "Sc\nSc 1 3.8\nSc 2 3.8 1 60\nSc 2 5.5 1 123 3 -126\nSc 2 3.7 4 44 1 -53\nSc 5 3.8 4 60 2 -91\nSn 2 3.1 1 53 3 132\nSn 7 4.7 2 86 6 66\nSn 6 3.1 4 53 8 -25\nSn 1 3.1 3 53 2 -132\nSn 2 3.1 5 53 6 -39\nSn 1 3.1 3 53 10 -97\nPt 11 2.8 6 60 5 113\nPt 7 2.8 11 48 1 80\nPt 5 2.9 10 53 11 123\nPt 9 2.8 11 30 2 -26\nPt 8 2.8 7 30 2 26\nPt 10 2.8 11 30 5 -26", + "mbid": "mb-log-kvrh-01583", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Pt Pt Pt Pt Pt Pt 7.45 7.45 7.43 90 90 120", + "crystal_text_llm": "7.5 7.5 7.4\n90 90 119\nSc\n0.40 0.02 0.25\nSc\n0.61 0.60 0.25\nSc\n0.98 0.39 0.25\nSc\n0.39 0.98 0.75\nSc\n0.60 0.61 0.75\nSc\n0.02 0.40 0.75\nSn\n0.27 0.27 0.00\nSn\n0.00 0.73 0.00\nSn\n0.00 0.73 0.50\nSn\n0.73 0.00 0.50\nSn\n0.27 0.27 0.50\nSn\n0.73 0.00 0.00\nPt\n0.00 0.00 0.75\nPt\n0.00 0.00 0.25\nPt\n0.67 0.33 0.96\nPt\n0.33 0.67 0.46\nPt\n0.33 0.67 0.04\nPt\n0.67 0.33 0.54", + "slices": "Sc Sc Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Pt Pt Pt Pt Pt Pt 0 7 o - o 0 13 o o o 0 8 o - o 0 6 o o o 0 10 o o o 0 11 o o o 0 16 o - o 0 9 o o o 0 15 o - o 0 14 o o - 0 17 o o o 1 6 o o o 1 10 o o o 1 11 o + o 1 16 o o o 1 9 o + o 1 15 o o o 1 14 o o - 1 17 o o o 1 7 + o o 1 13 + + o 1 8 + o o 2 14 o o - 2 11 o o o 2 17 o o o 2 9 o o o 2 7 + o o 2 8 + o o 2 6 + o o 2 13 + o o 2 10 + o o 2 16 + o o 2 15 + o o 3 8 o o o 3 7 o o + 3 10 o + o 3 12 o + o 3 6 o + + 3 15 o o o 3 16 o o + 3 17 o + o 3 9 o + o 3 14 o + o 3 11 o + + 4 10 o o o 4 6 o o + 4 9 o + o 4 15 o o o 4 11 o + + 4 16 o o + 4 17 o o o 4 14 o o o 4 8 + o o 4 12 + + o 4 7 + o + 5 17 - o o 5 9 - o o 5 14 - o o 5 11 - o + 5 8 o o o 5 7 o o + 5 10 o o o 5 12 o o o 5 6 o o + 5 15 o o o 5 16 o o + 6 12 o o - 6 13 o o o 6 16 o o o 6 14 o o - 7 14 - o - 7 12 o + - 7 13 o + o 7 16 o o o 8 17 - o o 8 13 o + o 8 12 o + o 8 15 o o o 9 15 o - o 9 17 o o o 9 13 + o o 9 12 + o o 10 13 o o o 10 12 o o o 10 15 o o o 10 17 o o o 11 16 o - o 11 14 o o - 11 12 + o - 11 13 + o o 14 17 o o o 15 16 o o o " + }, + { + "local_env": "P4_2/nmc\nOs (2a) [N][Os]([N])([N])[N]\nLi (4d) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nLi (8f) [Li]N([Li])[Li].[Li]N([Li])[Li].[Li][N].[N]\nN (8g) [Li][N]([Os])([Li])[Li].[Li].[Li].[Li]", + "composition": "Li12N8Os2", + "cif_symmetrized": "data_Li6OsN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.75\n_cell_length_b 6.75\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6OsN4\n_chemical_formula_sum 'Li12 Os2 N8'\n_cell_volume 219.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.21 0.21 0.5 1.0\n Li Li1 4 0.0 0.5 0.11 1.0\n Os Os2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.25 0.83 1.0\n", + "cif_p1": "data_Li6OsN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75\n_cell_length_b 6.75\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6OsN4\n_chemical_formula_sum 'Li12 Os2 N8'\n_cell_volume 219.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.61 1.0\n Li Li1 1 0.5 0.0 0.89 1.0\n Li Li2 1 0.5 0.0 0.39 1.0\n Li Li3 1 0.0 0.5 0.11 1.0\n Li Li4 1 0.21 0.21 0.5 1.0\n Li Li5 1 0.79 0.79 0.5 1.0\n Li Li6 1 0.71 0.71 0.0 1.0\n Li Li7 1 0.29 0.29 0.0 1.0\n Li Li8 1 0.79 0.21 0.5 1.0\n Li Li9 1 0.21 0.79 0.5 1.0\n Li Li10 1 0.29 0.71 0.0 1.0\n Li Li11 1 0.71 0.29 0.0 1.0\n Os Os12 1 0.5 0.5 0.5 1.0\n Os Os13 1 0.0 0.0 0.0 1.0\n N N14 1 0.25 0.5 0.33 1.0\n N N15 1 0.75 0.5 0.33 1.0\n N N16 1 0.75 0.0 0.17 1.0\n N N17 1 0.25 0.0 0.17 1.0\n N N18 1 0.5 0.25 0.67 1.0\n N N19 1 0.5 0.75 0.67 1.0\n N N20 1 0.0 0.75 0.83 1.0\n N N21 1 0.0 0.25 0.83 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nLi 2 2.4 1 74\nLi 1 2.4 3 77 2 180\nLi 1 2.5 3 9 4 90\nLi 5 5.5 1 81 3 0\nLi 6 2.5 4 56 3 90\nLi 4 2.5 5 53 3 0\nLi 3 2.5 2 77 5 108\nLi 1 2.5 4 77 5 108\nLi 4 2.5 10 53 8 -58\nLi 9 2.5 7 42 8 52\nOs 5 2.8 6 0 9 90\nOs 8 2.8 5 73 4 -85\nN 13 1.9 4 3 5 -64\nN 13 1.9 9 50 6 34\nN 3 2.0 12 44 9 -77\nN 14 1.9 3 3 8 64\nN 13 1.9 2 3 5 -64\nN 13 1.9 10 50 6 34\nN 1 2.0 10 56 15 166\nN 1 2.0 5 56 21 -90", + "mbid": "mb-log-kvrh-01597", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Os Os N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Os Os N N N N N N N N 6.75 6.75 4.82 90 90 90", + "crystal_text_llm": "6.8 6.8 4.8\n90 90 90\nLi\n0.00 0.50 0.61\nLi\n0.50 0.00 0.89\nLi\n0.50 0.00 0.39\nLi\n0.00 0.50 0.11\nLi\n0.21 0.21 0.50\nLi\n0.79 0.79 0.50\nLi\n0.71 0.71 0.00\nLi\n0.29 0.29 0.00\nLi\n0.79 0.21 0.50\nLi\n0.21 0.79 0.50\nLi\n0.29 0.71 0.00\nLi\n0.71 0.29 0.00\nOs\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.25 0.50 0.33\nN\n0.75 0.50 0.33\nN\n0.75 0.00 0.17\nN\n0.25 0.00 0.17\nN\n0.50 0.25 0.67\nN\n0.50 0.75 0.67\nN\n0.00 0.75 0.83\nN\n0.00 0.25 0.83", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Os Os N N N N N N N N 0 8 - o o 0 15 - o o 0 5 - o o 0 4 o o o 0 21 o o o 0 14 o o o 0 9 o o o 0 3 o o o 0 3 o o + 0 20 o o o 1 10 o - + 1 17 o o + 1 7 o o + 1 19 o - o 1 6 o - + 1 18 o o o 1 2 o o o 1 2 o o + 1 16 o o + 1 11 o o + 2 9 o - o 2 17 o o o 2 4 o o o 2 19 o - o 2 5 o - o 2 16 o o o 2 18 o o o 2 8 o o o 3 11 - o o 3 6 - o o 3 15 - o o 3 21 o o - 3 7 o o o 3 20 o o - 3 10 o o o 3 14 o o o 4 21 o o o 4 17 o o o 4 14 o o o 4 7 o o o 4 7 o o + 4 18 o o o 5 15 o o o 5 6 o o o 5 6 o o + 5 19 o o o 5 16 o + o 5 20 + o o 6 19 o o - 6 15 o o o 6 20 + o - 6 16 o + o 7 21 o o - 7 17 o o o 7 14 o o o 7 18 o o - 8 16 o o o 8 15 o o o 8 11 o o o 8 11 o o + 8 18 o o o 8 21 + o o 9 20 o o o 9 14 o o o 9 10 o o o 9 10 o o + 9 19 o o o 9 17 o + o 10 14 o o o 10 20 o o - 10 17 o + o 10 19 o o - 11 18 o o - 11 21 + o - 11 16 o o o 11 15 o o o 12 14 o o o 12 18 o o o 12 15 o o o 12 19 o o o 13 16 - o o 13 20 o - - 13 21 o o - 13 17 o o o " + }, + { + "local_env": "P-62m\nPt (1b) [In]12[Dy]34[In]5[Dy]61[In]1[Pt]7825[In]3[Dy]1([In]47)[In]68\nPt (2c) [In]12[Dy@@]34[Dy@@]51[Dy]167[Pt]89%102[Dy]24([Dy@]31[In]7%10)[Dy]568[In]92\nIn (3f) [Pt]12[In]3[Pt]4[Dy@]56[Dy@]71[Pt@]15[Dy]587[Dy@]72[Pt]235[Dy@@]47[Dy]6182\nDy (3g) [In]1[Pt]2[In][Pt]345[Dy]672([Pt]1[In]3)[In]([Pt]6[In]5)[Pt]7[In]4", + "composition": "Dy3In3Pt3", + "cif_symmetrized": "data_DyInPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.69\n_cell_length_b 7.69\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural DyInPt\n_chemical_formula_sum 'Dy3 In3 Pt3'\n_cell_volume 198.16\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_DyInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69\n_cell_length_b 7.69\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyInPt\n_chemical_formula_sum 'Dy3 In3 Pt3'\n_cell_volume 198.16\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.59 0.0 0.5 1.0\n Dy Dy4 1 0.41 0.41 0.5 1.0\n Dy Dy5 1 0.0 0.59 0.5 1.0\n In In0 1 0.74 0.74 0.0 1.0\n In In1 1 0.0 0.26 0.0 1.0\n In In2 1 0.26 0.0 0.0 1.0\n Pt Pt6 1 0.33 0.67 0.0 1.0\n Pt Pt7 1 0.67 0.33 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 4.0\nDy 2 4.0 1 156\nIn 2 3.2 1 100 3 -142\nIn 3 3.2 2 54 4 94\nIn 1 3.2 2 54 5 10\nPt 4 2.9 5 30 2 -115\nPt 4 2.9 6 30 2 115\nPt 5 2.8 6 51 2 -75", + "mbid": "mb-log-kvrh-01604", + "atom_sequences": "Dy Dy Dy In In In Pt Pt Pt", + "atom_sequences_plusplus": "Dy Dy Dy In In In Pt Pt Pt 7.69 7.69 3.87 90 90 120", + "crystal_text_llm": "7.7 7.7 3.9\n90 90 119\nDy\n0.59 0.00 0.50\nDy\n0.41 0.41 0.50\nDy\n0.00 0.59 0.50\nIn\n0.74 0.74 0.00\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nPt\n0.33 0.67 0.00\nPt\n0.67 0.33 0.00\nPt\n0.00 0.00 0.50", + "slices": "Dy Dy Dy In In In Pt Pt Pt 0 6 o - o 0 6 o - + 0 7 o o o 0 7 o o + 0 5 o o o 0 5 o o + 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 8 + o o 1 4 o o o 1 4 o o + 1 8 o o o 1 6 o o o 1 6 o o + 1 7 o o o 1 7 o o + 1 5 o o o 1 5 o o + 1 3 o o o 1 3 o o + 2 7 - o o 2 7 - o + 2 3 - o o 2 3 - o + 2 8 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 6 o o o 2 6 o o + 3 6 o o o 3 7 o o o 3 8 + + - 3 8 + + o 3 5 + + o 3 4 + + o 4 7 - o o 4 8 o o - 4 8 o o o 4 5 o o o 4 6 o o o 5 8 o o - 5 8 o o o 5 6 o - o 5 7 o o o " + }, + { + "local_env": "Pa-3\nNi (4a) [P][Ni]([P])([P])([P])([P])[P]\nP (8c) [P][P]([Ni])([Ni])[Ni]", + "composition": "Ni4P8", + "cif_symmetrized": "data_NiP2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural NiP2\n_chemical_formula_sum 'Ni4 P8'\n_cell_volume 162.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.0 0.0 1.0\n P P1 8 0.12 0.62 0.88 1.0\n", + "cif_p1": "data_NiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiP2\n_chemical_formula_sum 'Ni4 P8'\n_cell_volume 162.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni8 1 0.0 0.5 0.5 1.0\n Ni Ni9 1 0.5 0.5 0.0 1.0\n Ni Ni10 1 0.5 0.0 0.5 1.0\n Ni Ni11 1 0.0 0.0 0.0 1.0\n P P0 1 0.38 0.12 0.88 1.0\n P P1 1 0.12 0.88 0.38 1.0\n P P2 1 0.88 0.38 0.12 1.0\n P P3 1 0.62 0.62 0.62 1.0\n P P4 1 0.38 0.38 0.38 1.0\n P P5 1 0.12 0.62 0.88 1.0\n P P6 1 0.88 0.12 0.62 1.0\n P P7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Ni\nNi 1 3.9\nNi 1 3.9 2 60\nNi 1 3.9 2 60 3 -71\nP 3 2.3 1 67 2 145\nP 1 2.3 2 67 5 125\nP 2 2.3 3 67 5 108\nP 5 3.3 7 39 6 -44\nP 8 2.2 1 40 2 -37\nP 1 2.3 6 86 8 60\nP 3 2.3 5 86 8 60\nP 2 2.3 7 86 6 47", + "mbid": "mb-log-kvrh-01606", + "atom_sequences": "Ni Ni Ni Ni P P P P P P P P", + "atom_sequences_plusplus": "Ni Ni Ni Ni P P P P P P P P 5.45 5.45 5.45 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nP\n0.38 0.12 0.88\nP\n0.12 0.88 0.38\nP\n0.88 0.38 0.12\nP\n0.62 0.62 0.62\nP\n0.38 0.38 0.38\nP\n0.12 0.62 0.88\nP\n0.88 0.12 0.62\nP\n0.62 0.88 0.12", + "slices": "Ni Ni Ni Ni P P P P P P P P 0 6 - o o 0 10 - o o 0 7 - o o 0 8 o o o 0 5 o o o 0 9 o o o 1 4 o o - 1 8 o o o 1 9 o o - 1 6 o o o 1 7 o o - 1 11 o o o 2 5 o - o 2 8 o o o 2 4 o o o 2 11 o - o 2 7 o - o 2 10 o o o 3 11 - - o 3 10 - o - 3 6 - o o 3 9 o - - 3 5 o - o 3 4 o o - 4 11 o - + 5 10 - + o 6 9 + o - 7 8 o o o " + }, + { + "local_env": "Pnma\nRu (4b) [O][Ru]([O])([O])([O])([O])[O]\nO (4c) O1[Ru]2[Sr][Ru]1[Sr]2\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [Sr][Ru]12O[Ru]([Sr]1)[Sr]2", + "composition": "O12Ru4Sr4", + "cif_symmetrized": "data_SrRuO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.61\n_cell_length_b 7.93\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrRuO3\n_chemical_formula_sum 'Sr4 Ru4 O12'\n_cell_volume 251.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.02 0.75 1.0 1.0\n Ru Ru1 4 0.0 0.0 0.5 1.0\n O O2 8 0.22 0.03 0.22 1.0\n O O3 4 0.01 0.25 0.56 1.0\n", + "cif_p1": "data_SrRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.66\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRuO3\n_chemical_formula_sum 'Sr4 Ru4 O12'\n_cell_volume 251.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.48 0.5 0.75 1.0\n Sr Sr1 1 0.98 0.0 0.75 1.0\n Sr Sr2 1 0.52 0.5 0.25 1.0\n Sr Sr3 1 0.02 1.0 0.25 1.0\n Ru Ru4 1 0.5 0.0 0.0 1.0\n Ru Ru5 1 0.0 0.5 0.5 1.0\n Ru Ru6 1 0.5 0.0 0.5 1.0\n Ru Ru7 1 0.0 0.5 0.0 1.0\n O O8 1 0.22 0.22 0.97 1.0\n O O9 1 0.72 0.28 0.53 1.0\n O O10 1 0.78 0.78 0.47 1.0\n O O11 1 0.28 0.72 0.03 1.0\n O O12 1 0.78 0.78 0.03 1.0\n O O13 1 0.28 0.72 0.47 1.0\n O O14 1 0.22 0.22 0.53 1.0\n O O15 1 0.72 0.28 0.97 1.0\n O O16 1 0.01 0.56 0.75 1.0\n O O17 1 0.51 0.94 0.75 1.0\n O O18 1 0.99 0.44 0.25 1.0\n O O19 1 0.49 0.06 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSr 1 4.0 2 88\nSr 3 4.0 1 88 2 -180\nRu 3 3.5 2 90 4 -140\nRu 1 3.3 4 36 3 -92\nRu 2 3.3 1 56 3 -47\nRu 4 3.4 3 57 6 -87\nO 1 2.7 7 85 6 89\nO 7 2.0 1 46 2 -60\nO 3 2.7 10 63 1 65\nO 8 2.0 3 44 4 58\nO 3 2.7 12 65 11 -61\nO 6 2.0 3 44 4 -58\nO 7 2.0 6 10 1 88\nO 1 2.5 2 44 9 54\nO 6 2.0 1 53 9 48\nO 1 2.5 14 65 11 67\nO 3 2.7 11 64 13 66\nO 7 2.0 5 10 3 8", + "mbid": "mb-log-kvrh-01607", + "atom_sequences": "Sr Sr Sr Sr Ru Ru Ru Ru O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Ru Ru Ru Ru O O O O O O O O O O O O 5.61 5.66 7.93 90 90 90", + "crystal_text_llm": "5.6 5.7 7.9\n90 90 90\nSr\n0.48 0.50 0.75\nSr\n0.98 0.00 0.75\nSr\n0.52 0.50 0.25\nSr\n0.02 1.00 0.25\nRu\n0.50 0.00 0.00\nRu\n0.00 0.50 0.50\nRu\n0.50 0.00 0.50\nRu\n0.00 0.50 0.00\nO\n0.22 0.22 0.97\nO\n0.72 0.28 0.53\nO\n0.78 0.78 0.47\nO\n0.28 0.72 0.03\nO\n0.78 0.78 0.03\nO\n0.28 0.72 0.47\nO\n0.22 0.22 0.53\nO\n0.72 0.28 0.97\nO\n0.01 0.56 0.75\nO\n0.51 0.94 0.75\nO\n0.99 0.44 0.25\nO\n0.49 0.06 0.25", + "slices": "Sr Sr Sr Sr Ru Ru Ru Ru O O O O O O O O O O O O 0 14 o o o 0 8 o o o 0 13 o o o 0 11 o o + 0 16 o o o 0 16 + o o 0 9 o o o 0 15 o o o 0 17 o - o 0 17 o o o 1 10 o - o 1 12 o - + 1 17 o - o 1 17 + - o 1 9 o o o 1 15 o o o 1 16 + - o 1 16 + o o 1 14 + o o 1 8 + o o 2 19 o o o 2 19 o + o 2 18 - o o 2 18 o o o 2 11 o o o 2 13 o o o 2 15 o o - 2 9 o o o 2 12 o o o 2 10 o o o 3 12 - o o 3 18 - o o 3 18 - + o 3 10 - o o 3 19 - + o 3 19 o + o 3 11 o o o 3 13 o o o 3 8 o + - 3 14 o + o 4 11 o - o 4 8 o o - 4 19 o o o 4 17 o - - 4 12 o - o 4 15 o o - 5 18 - o o 5 9 - o o 5 10 - o o 5 14 o o o 5 13 o o o 5 16 o o o 6 13 o - o 6 19 o o o 6 14 o o o 6 10 o - o 6 17 o - o 6 9 o o o 7 15 - o - 7 18 - o o 7 12 - o o 7 8 o o - 7 16 o o - 7 11 o o o " + }, + { + "local_env": "I4/m\nBi (1a) F[Bi](F)F.[F].[F].[F]\nF (1b) F[Bi](F)F.F[Bi](F)F.[F].[F].[F]\nF (4h) F[Bi]", + "composition": "BiF5", + "cif_symmetrized": "data_BiF5\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 6.92\n_cell_length_b 6.92\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural BiF5\n_chemical_formula_sum 'Bi2 F10'\n_cell_volume 208.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.0 0.0 0.0 1.0\n F F1 8 0.09 0.72 0.0 1.0\n F F2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.35\n_cell_length_c 5.35\n_cell_angle_alpha 80.48\n_cell_angle_beta 66.0\n_cell_angle_gamma 66.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiF5\n_chemical_formula_sum 'Bi1 F5'\n_cell_volume 104.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi5 1 0.0 0.0 0.0 1.0\n F F0 1 0.72 0.18 0.37 1.0\n F F1 1 0.5 0.0 0.0 1.0\n F F2 1 0.28 0.82 0.63 1.0\n F F3 1 0.91 0.37 0.82 1.0\n F F4 1 0.09 0.63 0.18 1.0\n", + "zmatrix": "Bi\nF 1 4.8\nF 1 2.2 2 25\nF 2 3.4 3 121 1 -50\nF 4 3.2 2 59 3 174\nF 3 3.2 2 63 4 6", + "mbid": "mb-log-kvrh-01609", + "atom_sequences": "Bi F F F F F", + "atom_sequences_plusplus": "Bi F F F F F 4.35 5.35 5.35 80 66 66", + "crystal_text_llm": "4.4 5.4 5.4\n80 65 65\nBi\n0.00 0.00 0.00\nF\n0.72 0.18 0.37\nF\n0.50 0.00 0.00\nF\n0.28 0.82 0.63\nF\n0.91 0.37 0.82\nF\n0.09 0.63 0.18", + "slices": "Bi F F F F F 0 5 o - o 0 2 - o o 0 2 o o o 0 1 - o o 0 3 o - - 0 4 - o - " + }, + { + "local_env": "I4/mcm\nRu (2a) [Sn][Sn][Ru]12([Sn][Sn])([Sn][Sn]2[Li])[Sn][Sn]1[Li]\nLi (2c) [Li][Ru]123[Sn]=[Sn][Ru@]([Sn]=[Sn]1)([Sn]=[Sn]2)[Sn]=[Sn]3\nSn (8l) [Li][Ru]1234[Sn][Sn][Ru]5([Sn]2)([Sn]3)([Sn]([Sn]4[Sn]1)[Sn]5)[Li].[Sn].[Sn]", + "composition": "Li2Ru2Sn8", + "cif_symmetrized": "data_LiSn4Ru\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 11.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural LiSn4Ru\n_chemical_formula_sum 'Li4 Sn16 Ru4'\n_cell_volume 510.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.0 1.0\n Sn Sn1 16 0.16 0.34 0.64 1.0\n Ru Ru2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiSn4Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 7.39\n_cell_angle_alpha 117.04\n_cell_angle_beta 117.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSn4Ru\n_chemical_formula_sum 'Li2 Sn8 Ru2'\n_cell_volume 255.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Sn Sn4 1 0.52 0.7 0.73 1.0\n Sn Sn5 1 0.02 0.52 0.73 1.0\n Sn Sn6 1 0.7 0.2 0.73 1.0\n Sn Sn7 1 0.3 0.8 0.27 1.0\n Sn Sn8 1 0.98 0.48 0.27 1.0\n Sn Sn9 1 0.48 0.3 0.27 1.0\n Sn Sn10 1 0.8 0.98 0.27 1.0\n Sn Sn11 1 0.2 0.02 0.73 1.0\n Ru Ru2 1 0.25 0.25 0.5 1.0\n Ru Ru3 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.7\nSn 2 4.8 1 60\nSn 3 3.6 1 68 2 153\nSn 3 3.6 1 68 4 99\nSn 2 3.0 3 43 1 97\nSn 2 3.0 6 117 3 -36\nSn 2 3.0 1 37 3 41\nSn 2 3.0 7 74 6 62\nSn 4 3.6 5 45 1 90\nRu 5 2.8 10 51 4 -36\nRu 6 2.8 9 51 7 36", + "mbid": "mb-log-kvrh-01612", + "atom_sequences": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru", + "atom_sequences_plusplus": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 6.72 6.72 7.39 117 117 90", + "crystal_text_llm": "6.7 6.7 7.4\n117 117 89\nLi\n0.00 0.00 0.00\nLi\n0.50 0.50 0.00\nSn\n0.52 0.70 0.73\nSn\n0.02 0.52 0.73\nSn\n0.70 0.20 0.73\nSn\n0.30 0.80 0.27\nSn\n0.98 0.48 0.27\nSn\n0.48 0.30 0.27\nSn\n0.80 0.98 0.27\nSn\n0.20 0.02 0.73\nRu\n0.25 0.25 0.50\nRu\n0.75 0.75 0.50", + "slices": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 0 11 - - - 0 8 - - o 0 2 - - - 0 4 - o - 0 6 - o o 0 3 o - - 0 5 o - o 0 7 o o o 0 9 o o - 0 10 o o o 1 10 o o - 1 9 o o - 1 3 o o - 1 2 o o - 1 5 o o o 1 4 o o - 1 7 o o o 1 6 o o o 1 8 o o o 1 11 o o o 2 6 - o o 2 10 o o o 2 5 o o o 2 9 o + o 2 7 o o o 2 11 o o o 2 8 o o + 3 7 - o o 3 6 - o o 3 8 - - o 3 4 - o o 3 11 - o o 3 10 o o o 3 5 o o + 4 5 o - o 4 10 o o o 4 7 o o o 4 11 o - o 4 8 o - o 4 6 o o + 5 6 - o o 5 10 o + o 5 9 o + o 5 11 o o o 6 11 o o o 6 10 + o o 6 9 + + o 7 9 o o - 7 10 o o o 7 8 o - o 7 11 o o o 8 11 o o o 8 10 + + o 8 9 + + o 9 11 - - o 9 10 o o o " + }, + { + "local_env": "P4/nmm\nBe (2a) [Be]1B2[Be][B@]34[Be]B1[Be][B@]([Be]2)([Be]3)[Be]4\nB (2c) [Be]1[Be][Be][Be]1.[Be][B]1([Be])[Be][Be][Be]1\nBe (2c) [Be]1[Be][Be][Be][Be][Be][Be][Be]1.[Be][B]1([Be])[Be][Be][Be]1\nBe (4f) [Be]1[Be][B]2([Be]1)[Be][B]1([Be]2)[Be][Be][Be]1.[Be].[Be]", + "composition": "B2Be8", + "cif_symmetrized": "data_Be4B\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Be4B\n_chemical_formula_sum 'Be8 B2'\n_cell_volume 78.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.3 1.0\n Be Be1 2 0.0 0.0 0.0 1.0\n Be Be2 2 0.0 0.5 0.52 1.0\n B B3 2 0.0 0.5 0.83 1.0\n", + "cif_p1": "data_Be4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be4B\n_chemical_formula_sum 'Be8 B2'\n_cell_volume 78.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.75 0.25 0.0 1.0\n Be Be1 1 0.25 0.75 0.0 1.0\n Be Be2 1 0.25 0.25 0.48 1.0\n Be Be3 1 0.75 0.75 0.52 1.0\n Be Be4 1 0.25 0.75 0.3 1.0\n Be Be5 1 0.75 0.25 0.3 1.0\n Be Be6 1 0.75 0.25 0.7 1.0\n Be Be7 1 0.25 0.75 0.7 1.0\n B B8 1 0.75 0.75 0.83 1.0\n B B9 1 0.25 0.25 0.17 1.0\n", + "zmatrix": "Be\nBe 1 2.4\nBe 1 3.8 2 72\nBe 3 2.4 1 78 2 -86\nBe 3 2.1 2 27 4 46\nBe 3 2.1 1 27 4 -46\nBe 4 2.1 3 60 6 -98\nBe 4 2.1 3 60 7 -82\nB 7 1.9 8 52 4 85\nB 5 1.9 6 52 1 51", + "mbid": "mb-log-kvrh-01614", + "atom_sequences": "Be Be Be Be Be Be Be Be B B", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be B B 3.35 3.35 7.01 90 90 90", + "crystal_text_llm": "3.3 3.3 7.0\n90 90 90\nBe\n0.75 0.25 0.00\nBe\n0.25 0.75 0.00\nBe\n0.25 0.25 0.48\nBe\n0.75 0.75 0.52\nBe\n0.25 0.75 0.30\nBe\n0.75 0.25 0.30\nBe\n0.75 0.25 0.70\nBe\n0.25 0.75 0.70\nB\n0.75 0.75 0.83\nB\n0.25 0.25 0.17", + "slices": "Be Be Be Be Be Be Be Be B B 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 9 o o o 0 9 + o o 0 8 o - - 0 8 o o - 0 6 o o - 0 5 o o o 1 8 - o - 1 8 o o - 1 9 o o o 1 9 o + o 1 7 o o - 1 4 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o o o 2 4 o - o 2 4 o o o 2 7 o - o 2 7 o o o 2 9 o o o 3 4 o o o 3 4 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 o + o 3 6 o o o 3 6 o + o 3 8 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 9 o o o 4 9 o + o 5 9 o o o 5 9 + o o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o 6 8 o - o 6 8 o o o 7 8 - o o 7 8 o o o " + }, + { + "local_env": "I4/mcm\nPb (2a) [F].[F].[F].[F].[F].[F].[F].[F].[Pb]\nPd (2d) F[Pd](F)(F)F\nF (8l) F[Pd].[Pb].[Pb]", + "composition": "F8Pb2Pd2", + "cif_symmetrized": "data_PdPbF4\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 10.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural PdPbF4\n_chemical_formula_sum 'Pd4 Pb4 F16'\n_cell_volume 392.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 4 0.0 0.5 0.0 1.0\n Pb Pb1 4 0.0 0.0 0.25 1.0\n F F2 16 0.17 0.33 0.37 1.0\n", + "cif_p1": "data_PdPbF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 6.92\n_cell_angle_alpha 115.64\n_cell_angle_beta 115.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdPbF4\n_chemical_formula_sum 'Pd2 Pb2 F8'\n_cell_volume 196.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n Pb Pb10 1 0.75 0.75 0.5 1.0\n Pb Pb11 1 0.25 0.25 0.5 1.0\n F F0 1 0.96 0.46 0.26 1.0\n F F1 1 0.7 0.2 0.74 1.0\n F F2 1 0.04 0.54 0.74 1.0\n F F3 1 0.2 0.04 0.74 1.0\n F F4 1 0.3 0.8 0.26 1.0\n F F5 1 0.46 0.3 0.26 1.0\n F F6 1 0.8 0.96 0.26 1.0\n F F7 1 0.54 0.7 0.74 1.0\n", + "zmatrix": "Pd\nPd 1 4.2\nPb 1 4.1 2 59\nPb 1 4.1 2 59 3 75\nF 3 2.6 1 51 2 -138\nF 4 2.6 1 77 3 -80\nF 4 2.6 6 119 2 -122\nF 4 2.6 6 75 7 -63\nF 2 2.0 3 32 4 126\nF 1 2.0 4 32 3 -14\nF 3 2.6 9 75 5 63\nF 3 2.6 4 35 10 180", + "mbid": "mb-log-kvrh-01616", + "atom_sequences": "Pd Pd Pb Pb F F F F F F F F", + "atom_sequences_plusplus": "Pd Pd Pb Pb F F F F F F F F 5.99 5.99 6.92 115 115 90", + "crystal_text_llm": "6.0 6.0 6.9\n115 115 90\nPd\n0.50 0.00 0.00\nPd\n0.00 0.50 0.00\nPb\n0.75 0.75 0.50\nPb\n0.25 0.25 0.50\nF\n0.96 0.46 0.26\nF\n0.70 0.20 0.74\nF\n0.04 0.54 0.74\nF\n0.20 0.04 0.74\nF\n0.30 0.80 0.26\nF\n0.46 0.30 0.26\nF\n0.80 0.96 0.26\nF\n0.54 0.70 0.74", + "slices": "Pd Pd Pb Pb F F F F F F F F 0 7 o o - 0 9 o o o 0 11 o - - 0 10 o - o 1 5 - o - 1 4 - o o 1 6 o o - 1 8 o o o 2 11 o o o 2 9 o o o 2 8 o o o 2 5 o + o 2 4 o o o 2 6 + o o 2 7 + + o 2 10 o o o 3 7 o o o 3 10 - - o 3 4 - o o 3 6 o o o 3 8 o - o 3 5 o o o 3 11 o o o 3 9 o o o " + }, + { + "local_env": "Cmcm\nCo (2b) [W]1234[W@]56[W]782[B@@]21[Co]19%104[B@@]67[W]482[W]26%10[B@@]79[W]835[B@]31[W]278[W@@]463\nW (2c) B12[B@]34[W]5672[B@]21[W]189[W]%10%113[Co@@]34[B@@]47B5[B@@]56[Co@@]21[W]195[W]%1034[B@@]8%111\nB (2c) [W]12[W]345[W]671[W@@]14[W]4895[W]5%102[B@@]34[B@]29[B@]65[W]718%102\nW (4f) B12[W@]34[W@@]56[B@@]73[Co@@]34[W]489[B@]%102[W@@]21B5[B@]12[Co@]4%10[W]291[Co@@]67[B@]382\nB (4f) [Co]1234[W@@]56[W@]72[W]286[B@]69[B@]%101[W]1456[W@@]43[Co]72%10[W]8914", + "composition": "B6Co2W6", + "cif_symmetrized": "data_Co(BW)3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.19\n_cell_length_b 8.48\n_cell_length_c 10.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Co(BW)3\n_chemical_formula_sum 'Co4 B12 W12'\n_cell_volume 292.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.0 0.5 0.0 1.0\n B B1 8 0.0 0.09 0.1 1.0\n B B2 4 0.0 0.21 0.25 1.0\n W W3 8 0.0 0.21 0.61 1.0\n W W4 4 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_Co(BW)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 4.53\n_cell_length_c 10.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co(BW)3\n_chemical_formula_sum 'Co2 B6 W6'\n_cell_volume 146.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co6 1 0.5 0.0 0.0 1.0\n Co Co7 1 0.5 0.0 0.5 1.0\n B B0 1 0.21 0.42 0.25 1.0\n B B1 1 0.79 0.58 0.75 1.0\n B B2 1 0.91 0.83 0.6 1.0\n B B3 1 0.09 0.17 0.4 1.0\n B B4 1 0.09 0.17 0.1 1.0\n B B5 1 0.91 0.83 0.9 1.0\n W W8 1 0.5 0.0 0.25 1.0\n W W9 1 0.5 1.0 0.75 1.0\n W W10 1 0.21 0.42 0.61 1.0\n W W11 1 0.79 0.58 0.39 1.0\n W W12 1 0.79 0.58 0.11 1.0\n W W13 1 0.21 0.42 0.89 1.0\n", + "zmatrix": "Co\nCo 1 5.4\nB 1 3.6 2 41\nB 2 3.7 3 103 1 152\nB 4 1.9 2 76 3 -27\nB 3 1.9 2 26 5 -97\nB 3 1.9 1 26 6 -101\nB 4 1.9 5 113 2 -180\nW 7 2.4 6 48 3 114\nW 8 2.4 5 48 4 -114\nW 4 2.3 5 67 6 -24\nW 3 2.3 6 67 5 24\nW 3 2.3 7 67 1 42\nW 4 2.3 8 67 10 -84", + "mbid": "mb-log-kvrh-01620", + "atom_sequences": "Co Co B B B B B B W W W W W W", + "atom_sequences_plusplus": "Co Co B B B B B B W W W W W W 3.19 4.53 10.8 90 90 110", + "crystal_text_llm": "3.2 4.5 10.8\n90 90 110\nCo\n0.50 0.00 0.00\nCo\n0.50 0.00 0.50\nB\n0.21 0.42 0.25\nB\n0.79 0.58 0.75\nB\n0.91 0.83 0.60\nB\n0.09 0.17 0.40\nB\n0.09 0.17 0.10\nB\n0.91 0.83 0.90\nW\n0.50 0.00 0.25\nW\n0.50 1.00 0.75\nW\n0.21 0.42 0.61\nW\n0.79 0.58 0.39\nW\n0.79 0.58 0.11\nW\n0.21 0.42 0.89", + "slices": "Co Co B B B B B B W W W W W W 0 7 - - - 0 7 o - - 0 6 o o o 0 6 + o o 0 8 o o o 0 9 o - - 0 12 o - o 0 12 o o o 0 12 - - o 0 13 + o - 0 13 o o - 0 13 o - - 1 4 - - o 1 4 o - o 1 5 o o o 1 5 + o o 1 8 o o o 1 9 o - o 1 10 + o o 1 10 o o o 1 10 o - o 1 11 o - o 1 11 o o o 1 11 - - o 2 8 - o o 2 8 o o o 2 8 o + o 2 12 - o o 2 12 o o o 2 11 - o o 2 11 o o o 2 6 o o o 2 5 o o o 3 10 o o o 3 10 + o o 3 13 o o o 3 13 + o o 3 9 o o o 3 9 + o o 3 9 o - o 3 4 o o o 3 7 o o o 4 10 o o o 4 10 + o o 4 10 + + o 4 9 o o o 4 9 + o o 4 11 o o o 5 8 - o o 5 8 o o o 5 11 - o o 5 11 o o o 5 11 - - o 5 10 o o o 6 8 - o o 6 8 o o o 6 12 - o o 6 12 o o o 6 12 - - o 6 13 o o - 7 13 o o o 7 13 + o o 7 13 + + o 7 9 o o o 7 9 + o o 7 12 o o + 8 12 - - o 8 12 o o o 8 12 o - o 8 11 - - o 8 11 o o o 8 11 o - o 9 10 o + o 9 10 o o o 9 10 + + o 9 13 o + o 9 13 o o o 9 13 + + o 10 11 - o o 10 11 o o o 12 13 o o - 12 13 + o - " + }, + { + "local_env": "P4/ncc\nO (16g) [Pd]O[Bi].[Bi].[Bi]\nPd (4c) [O][Pd]([O])([O])[O]\nBi (8f) [O][Bi]([O])[O].[O].[O].[O]", + "composition": "Bi8O16Pd4", + "cif_symmetrized": "data_Bi2PdO4\n_symmetry_space_group_name_H-M P4/ncc\n_cell_length_a 8.61\n_cell_length_b 8.61\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 130\n_chemical_formula_structural Bi2PdO4\n_chemical_formula_sum 'Bi8 Pd4 O16'\n_cell_volume 457.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z+1/2'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 8 0.17 0.17 0.75 1.0\n Pd Pd1 4 0.0 0.5 0.42 1.0\n O O2 16 0.1 0.28 0.41 1.0\n", + "cif_p1": "data_Bi2PdO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17\n_cell_length_b 8.61\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2PdO4\n_chemical_formula_sum 'Bi8 Pd4 O16'\n_cell_volume 457.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi20 1 0.75 0.42 0.58 1.0\n Bi Bi21 1 0.75 0.92 0.42 1.0\n Bi Bi22 1 0.75 0.58 0.08 1.0\n Bi Bi23 1 0.75 0.08 0.92 1.0\n Bi Bi24 1 0.25 0.58 0.42 1.0\n Bi Bi25 1 0.25 0.08 0.58 1.0\n Bi Bi26 1 0.25 0.42 0.92 1.0\n Bi Bi27 1 0.25 0.92 0.08 1.0\n Pd Pd16 1 0.58 0.25 0.25 1.0\n Pd Pd17 1 0.92 0.75 0.75 1.0\n Pd Pd18 1 0.42 0.75 0.75 1.0\n Pd Pd19 1 0.08 0.25 0.25 1.0\n O O0 1 0.59 0.15 0.47 1.0\n O O1 1 0.59 0.35 0.03 1.0\n O O2 1 0.59 0.47 0.35 1.0\n O O3 1 0.59 0.03 0.15 1.0\n O O4 1 0.91 0.97 0.65 1.0\n O O5 1 0.91 0.85 0.97 1.0\n O O6 1 0.91 0.65 0.53 1.0\n O O7 1 0.91 0.53 0.85 1.0\n O O8 1 0.41 0.85 0.53 1.0\n O O9 1 0.41 0.65 0.97 1.0\n O O10 1 0.41 0.53 0.65 1.0\n O O11 1 0.41 0.97 0.85 1.0\n O O12 1 0.09 0.47 0.15 1.0\n O O13 1 0.09 0.35 0.47 1.0\n O O14 1 0.09 0.15 0.03 1.0\n O O15 1 0.09 0.03 0.35 1.0\n", + "zmatrix": "Bi\nBi 1 4.5\nBi 2 4.2 1 62\nBi 1 4.2 2 152 3 -180\nBi 1 3.6 2 63 3 -74\nBi 1 4.3 4 61 5 -34\nBi 6 4.2 1 61 4 71\nBi 5 4.2 2 61 3 -71\nPd 1 3.4 3 48 5 81\nPd 2 3.4 1 48 7 72\nPd 10 3.1 7 38 5 52\nPd 9 3.1 6 57 5 -62\nO 9 2.1 6 34 1 50\nO 9 2.1 3 40 12 69\nO 9 2.1 1 40 5 36\nO 9 2.1 13 90 14 89\nO 10 2.1 2 40 11 -111\nO 10 2.1 17 90 11 -89\nO 10 2.1 1 40 2 -38\nO 10 2.1 1 55 18 36\nO 11 2.1 2 34 5 -50\nO 11 2.1 7 40 20 -71\nO 11 2.1 5 40 1 -36\nO 11 2.1 22 90 21 89\nO 12 2.1 5 55 14 -67\nO 12 2.1 5 40 6 38\nO 12 2.1 25 90 16 -62\nO 12 2.1 6 40 26 -147", + "mbid": "mb-log-kvrh-01625", + "atom_sequences": "Bi Bi Bi Bi Bi Bi Bi Bi Pd Pd Pd Pd O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi Bi Bi Bi Bi Bi Bi Pd Pd Pd Pd O O O O O O O O O O O O O O O O 6.17 8.61 8.61 90 90 90", + "crystal_text_llm": "6.2 8.6 8.6\n90 90 90\nBi\n0.75 0.42 0.58\nBi\n0.75 0.92 0.42\nBi\n0.75 0.58 0.08\nBi\n0.75 0.08 0.92\nBi\n0.25 0.58 0.42\nBi\n0.25 0.08 0.58\nBi\n0.25 0.42 0.92\nBi\n0.25 0.92 0.08\nPd\n0.58 0.25 0.25\nPd\n0.92 0.75 0.75\nPd\n0.42 0.75 0.75\nPd\n0.08 0.25 0.25\nO\n0.59 0.15 0.47\nO\n0.59 0.35 0.03\nO\n0.59 0.47 0.35\nO\n0.59 0.03 0.15\nO\n0.91 0.97 0.65\nO\n0.91 0.85 0.97\nO\n0.91 0.65 0.53\nO\n0.91 0.53 0.85\nO\n0.41 0.85 0.53\nO\n0.41 0.65 0.97\nO\n0.41 0.53 0.65\nO\n0.41 0.97 0.85\nO\n0.09 0.47 0.15\nO\n0.09 0.35 0.47\nO\n0.09 0.15 0.03\nO\n0.09 0.03 0.35", + "slices": "Bi Bi Bi Bi Bi Bi Bi Bi Pd Pd Pd Pd O O O O O O O O O O O O O O O O 0 14 o o o 0 22 o o o 0 25 + o o 0 18 o o o 1 20 o o o 1 12 o + o 1 27 + + o 1 16 o o o 2 13 o o o 2 21 o o - 2 19 o o - 2 24 + o o 3 23 o - o 3 15 o o + 3 17 o - o 3 26 + o + 4 25 o o o 4 18 - o o 4 14 o o o 4 22 o o o 5 27 o o o 5 16 - - o 5 20 o - o 5 12 o o o 6 19 - o o 6 24 o o + 6 13 o o + 6 21 o o o 7 17 - o - 7 26 o + o 7 23 o o - 7 15 o + o 8 15 o o o 8 12 o o o 8 13 o o o 8 14 o o o 9 18 o o o 9 19 o o o 9 16 o o o 9 17 o o o 10 22 o o o 10 21 o o o 10 20 o o o 10 23 o o o 11 26 o o o 11 27 o o o 11 24 o o o 11 25 o o o " + }, + { + "local_env": "Cm\nAg (1a) [P][Ag]([P])([P])[P]\nAg (1a) [P][Ag]([P])([P])[P]\nAg (1a) [P][Ag]([P])([P])[P].[P][P]\nP (1a) [P][P]([Ag])([Ag])[P]\nP (1a) [P][P]([Ag])([Ag])[P]\nP (1a) [P][P]([Ag])([Ag])[P]\nP (2b) [P]P([P])[P]\nP (2b) [P][P]([Ag])([P])[P]\nP (2b) [P][P]([Ag])([P])[P]\nP (2b) [P][P]([Ag])([P])[P]", + "composition": "Ag3P11", + "cif_symmetrized": "data_Ag3P11\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 13.1\n_cell_length_b 7.65\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Ag3P11\n_chemical_formula_sum 'Ag6 P22'\n_cell_volume 587.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.0 0.0 1.0 1.0\n Ag Ag1 2 0.21 0.5 0.97 1.0\n Ag Ag2 2 0.41 0.0 0.2 1.0\n P P3 4 0.17 0.22 0.73 1.0\n P P4 4 0.24 0.15 0.5 1.0\n P P5 4 0.42 0.23 0.73 1.0\n P P6 4 0.48 0.26 0.47 1.0\n P P7 2 0.01 0.5 0.94 1.0\n P P8 2 0.19 0.0 0.95 1.0\n P P9 2 0.42 0.5 0.27 1.0\n", + "cif_p1": "data_Ag3P11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68\n_cell_length_b 7.58\n_cell_length_c 7.58\n_cell_angle_alpha 60.6\n_cell_angle_beta 65.52\n_cell_angle_gamma 65.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3P11\n_chemical_formula_sum 'Ag3 P11'\n_cell_volume 293.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag11 1 0.03 0.71 0.71 1.0\n Ag Ag12 1 0.8 0.41 0.41 1.0\n Ag Ag13 1 0.0 0.0 0.0 1.0\n P P0 1 0.05 0.19 0.19 1.0\n P P1 1 0.06 0.51 0.51 1.0\n P P2 1 0.73 0.92 0.92 1.0\n P P3 1 0.53 0.74 0.22 1.0\n P P4 1 0.53 0.22 0.74 1.0\n P P5 1 0.5 0.39 0.09 1.0\n P P6 1 0.5 0.09 0.39 1.0\n P P7 1 0.27 0.39 0.94 1.0\n P P8 1 0.27 0.94 0.39 1.0\n P P9 1 0.27 0.65 0.19 1.0\n P P10 1 0.27 0.19 0.65 1.0\n", + "zmatrix": "Ag\nAg 1 4.8\nAg 2 9.2 1 77\nP 3 2.6 1 5 2 0\nP 1 2.5 4 3 2 0\nP 2 6.4 1 69 5 180\nP 2 2.5 5 52 1 -78\nP 2 2.5 5 52 1 78\nP 7 3.4 5 61 4 -12\nP 9 2.3 8 47 5 -101\nP 8 2.2 1 41 5 -140\nP 7 2.2 1 41 5 140\nP 5 2.2 9 37 7 44\nP 5 2.2 10 37 8 -44", + "mbid": "mb-log-kvrh-01642", + "atom_sequences": "Ag Ag Ag P P P P P P P P P P P", + "atom_sequences_plusplus": "Ag Ag Ag P P P P P P P P P P P 6.68 7.58 7.58 60 65 65", + "crystal_text_llm": "6.7 7.6 7.6\n60 65 65\nAg\n0.03 0.71 0.71\nAg\n0.80 0.41 0.41\nAg\n0.00 0.00 0.00\nP\n0.05 0.19 0.19\nP\n0.06 0.51 0.51\nP\n0.73 0.92 0.92\nP\n0.53 0.74 0.22\nP\n0.53 0.22 0.74\nP\n0.50 0.39 0.09\nP\n0.50 0.09 0.39\nP\n0.27 0.39 0.94\nP\n0.27 0.94 0.39\nP\n0.27 0.65 0.19\nP\n0.27 0.19 0.65", + "slices": "Ag Ag Ag P P P P P P P P P P P 0 4 o o o 0 5 - o o 0 10 o o o 0 11 o o o 1 7 o o o 1 6 o o o 1 3 + o o 1 4 + o o 2 5 - - - 2 12 o - o 2 13 o o - 2 3 o o o 3 11 o - o 3 10 o o - 4 13 o o o 4 12 o o o 5 6 o o + 5 7 o + o 6 12 o o o 6 11 o o o 7 13 o o o 7 10 o o o 8 9 o o o 8 10 o o - 8 12 o o o 9 11 o - o 9 13 o o o " + }, + { + "local_env": "P6_3/mmc\nNa (2b) [Na][Na].[Na][Na].[Na][Na].[Na][Bi].[Bi].[Bi]\nBi (2c) [Na][Bi]([Na])[Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na]\nNa (4f) [Na][Bi]([Na])[Na].[Na][Bi][Na].[Na][Bi][Na].[Na][Bi]", + "composition": "Bi2Na6", + "cif_symmetrized": "data_Na3Bi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.48\n_cell_length_b 5.48\n_cell_length_c 9.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Na3Bi\n_chemical_formula_sum 'Na6 Bi2'\n_cell_volume 254.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.33 0.67 0.92 1.0\n Na Na1 2 0.0 0.0 0.25 1.0\n Bi Bi2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Na3Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 5.48\n_cell_length_c 9.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Bi\n_chemical_formula_sum 'Na6 Bi2'\n_cell_volume 254.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33 0.67 0.92 1.0\n Na Na1 1 0.67 0.33 0.42 1.0\n Na Na2 1 0.0 0.0 0.25 1.0\n Na Na3 1 0.0 0.0 0.75 1.0\n Na Na4 1 0.33 0.67 0.58 1.0\n Na Na5 1 0.67 0.33 0.08 1.0\n Bi Bi6 1 0.67 0.33 0.75 1.0\n Bi Bi7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Na\nNa 1 5.8\nNa 2 3.6 1 98\nNa 1 3.6 2 51 3 48\nNa 1 3.3 2 33 4 -99\nNa 2 3.3 3 63 5 -128\nBi 4 3.2 2 46 1 -50\nBi 3 3.2 5 46 2 -90", + "mbid": "mb-log-kvrh-01656", + "atom_sequences": "Na Na Na Na Na Na Bi Bi", + "atom_sequences_plusplus": "Na Na Na Na Na Na Bi Bi 5.48 5.48 9.76 90 90 120", + "crystal_text_llm": "5.5 5.5 9.8\n90 90 120\nNa\n0.33 0.67 0.92\nNa\n0.67 0.33 0.42\nNa\n0.00 0.00 0.25\nNa\n0.00 0.00 0.75\nNa\n0.33 0.67 0.58\nNa\n0.67 0.33 0.08\nBi\n0.67 0.33 0.75\nBi\n0.33 0.67 0.25", + "slices": "Na Na Na Na Na Na Bi Bi 0 6 - o o 0 6 o o o 0 6 o + o 0 5 - o + 0 5 o o + 0 5 o + + 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 0 7 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 7 o o o 1 7 o - o 1 7 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 1 6 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 6 - o o 3 6 - - o 3 6 o o o 4 6 - o o 4 6 o o o 4 6 o + o 4 7 o o o 5 7 o o o 5 7 o - o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nLi (2c) [Li]O[O].[O][O].[O][O]\nO (4f) [Li]O[O].[Li][Li].[Li][Li].[Li]", + "composition": "Li4O4", + "cif_symmetrized": "data_Li2O2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li2O2\n_chemical_formula_sum 'Li4 O4'\n_cell_volume 67.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Li Li1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.65 1.0\n", + "cif_p1": "data_Li2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2O2\n_chemical_formula_sum 'Li4 O4'\n_cell_volume 67.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Li Li2 1 0.33 0.67 0.25 1.0\n Li Li3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.65 1.0\n O O5 1 0.67 0.33 0.15 1.0\n O O6 1 0.67 0.33 0.35 1.0\n O O7 1 0.33 0.67 0.85 1.0\n", + "zmatrix": "Li\nLi 1 3.9\nLi 2 2.7 1 44\nLi 2 2.7 3 107 1 141\nO 4 2.0 2 53 3 56\nO 3 2.0 1 53 2 85\nO 6 1.6 3 67 2 -37\nO 5 1.6 4 67 2 132", + "mbid": "mb-log-kvrh-01663", + "atom_sequences": "Li Li Li Li O O O O", + "atom_sequences_plusplus": "Li Li Li Li O O O O 3.18 3.18 7.7 90 90 120", + "crystal_text_llm": "3.2 3.2 7.7\n90 90 119\nLi\n0.00 0.00 0.00\nLi\n0.00 0.00 0.50\nLi\n0.33 0.67 0.25\nLi\n0.67 0.33 0.75\nO\n0.33 0.67 0.65\nO\n0.67 0.33 0.15\nO\n0.67 0.33 0.35\nO\n0.33 0.67 0.85", + "slices": "Li Li Li Li O O O O 0 7 - - - 0 7 o - - 0 7 o o - 0 5 - o o 0 5 - - o 0 5 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 6 - o o 2 6 o o o 2 6 o + o 3 4 o o o 3 4 o - o 3 4 + o o 3 7 o o o 3 7 o - o 3 7 + o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "Pnnm\nS (2a) [S].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nO (4g) O1[Bi]O[Bi]2O[Bi](O[Bi]1)O2\nBi (4g) [O][Bi]([O])[O].[O].[S].[S]", + "composition": "Bi4O4S2", + "cif_symmetrized": "data_Bi2SO2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 3.91\n_cell_length_b 12.1\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Bi2SO2\n_chemical_formula_sum 'Bi4 S2 O4'\n_cell_volume 183.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.08 0.36 0.0 1.0\n S S1 2 0.0 0.0 0.0 1.0\n O O2 4 0.06 0.25 0.5 1.0\n", + "cif_p1": "data_Bi2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.91\n_cell_length_c 12.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2SO2\n_chemical_formula_sum 'Bi4 S2 O4'\n_cell_volume 183.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi6 1 0.5 0.42 0.86 1.0\n Bi Bi7 1 0.5 0.58 0.14 1.0\n Bi Bi8 1 0.0 0.92 0.64 1.0\n Bi Bi9 1 0.0 0.08 0.36 1.0\n S S4 1 0.0 0.0 0.0 1.0\n S S5 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.44 0.75 1.0\n O O1 1 0.0 0.56 0.25 1.0\n O O2 1 0.5 0.94 0.75 1.0\n O O3 1 0.5 0.06 0.25 1.0\n", + "zmatrix": "Bi\nBi 1 8.6\nBi 1 3.8 2 44\nBi 2 3.8 3 47 1 72\nS 2 3.5 4 73 3 -155\nS 4 3.1 3 39 1 -59\nO 3 2.3 1 36 6 95\nO 4 2.3 2 36 6 95\nO 3 2.3 1 38 7 177\nO 4 2.3 2 38 8 177", + "mbid": "mb-log-kvrh-01674", + "atom_sequences": "Bi Bi Bi Bi S S O O O O", + "atom_sequences_plusplus": "Bi Bi Bi Bi S S O O O O 3.88 3.91 12.1 90 90 90", + "crystal_text_llm": "3.9 3.9 12.1\n90 90 90\nBi\n0.50 0.42 0.86\nBi\n0.50 0.58 0.14\nBi\n0.00 0.92 0.64\nBi\n0.00 0.08 0.36\nS\n0.00 0.00 0.00\nS\n0.50 0.50 0.50\nO\n0.00 0.44 0.75\nO\n0.00 0.56 0.25\nO\n0.50 0.94 0.75\nO\n0.50 0.06 0.25", + "slices": "Bi Bi Bi Bi S S O O O O 0 6 o o o 0 6 + o o 0 8 o - o 0 8 o o o 0 4 + + + 0 4 + o + 0 4 o + + 0 4 o o + 1 7 o o o 1 7 + o o 1 9 o o o 1 9 o + o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 8 - o o 2 8 o o o 2 6 o o o 2 6 o + o 2 5 o + o 2 5 o o o 2 5 - + o 2 5 - o o 3 9 - o o 3 9 o o o 3 7 o - o 3 7 o o o 3 5 o o o 3 5 o - o 3 5 - o o 3 5 - - o 4 8 - - - 4 8 o - - 4 9 - o o 4 9 o o o 4 4 + o o 4 4 o + o 4 6 o - - 4 6 o o - 4 7 o - o 4 7 o o o 5 6 o o o 5 6 + o o 5 7 o o o 5 7 + o o 5 5 + o o 5 5 o + o 5 9 o o o 5 9 o + o 5 8 o - o 5 8 o o o 6 8 - - o 6 8 - o o 6 8 o - o 6 8 o o o 7 9 - o o 7 9 - + o 7 9 o o o 7 9 o + o " + }, + { + "local_env": "I4/mmm\nZr (1a) [Si]12[Ni@@]34[Ni@@]51[Ni@]16[Ni@@]73[Si@]34[Zr]489%10[Si@]%112[Ni@@]2%12[Ni@]%13%11[Si@@]39[Ni@@]3%13[Ni@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Zr][Si]56([Zr]2)[Ni]2784[Si]41([Zr][Si]8([Ni]32)([Zr]4)[Ni]6)[Ni]57\nSi (2e) [Zr]1[Si]234[Si]5671[Ni@]18[Zr@@]93[Zr]3%104[Zr@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "Ni2Si2Zr", + "cif_symmetrized": "data_Zr(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 9.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zr(SiNi)2\n_chemical_formula_sum 'Zr2 Si4 Ni4'\n_cell_volume 138.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Zr(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 5.56\n_cell_angle_alpha 109.79\n_cell_angle_beta 109.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr(SiNi)2\n_chemical_formula_sum 'Zr1 Si2 Ni2'\n_cell_volume 69.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n Ni Ni3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Zr\nSi 1 2.9\nSi 2 3.7 1 67\nNi 3 2.3 2 36 1 -90\nNi 2 2.3 3 36 4 180", + "mbid": "mb-log-kvrh-01685", + "atom_sequences": "Zr Si Si Ni Ni", + "atom_sequences_plusplus": "Zr Si Si Ni Ni 3.76 3.76 5.56 109 109 90", + "crystal_text_llm": "3.8 3.8 5.6\n109 109 89\nZr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50", + "slices": "Zr Si Si Ni Ni 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nSe (4c) [Ba][Ba][Se][Mn]1[Ba][Ba]1.[Ba]\nSe (4c) [Ba][Se][Mn][Ba].[Ba][Ba].[Ba]\nSe (4c) [Se]1[Mn][Ba][Ba][Mn]1.[Ba].[Ba]\nBa (4c) [Se][Ba][Se].[Se].[Se].[Se].[Se].[Se]\nBa (4c) [Se][Ba][Se].[Se].[Se].[Se].[Se].[Se]\nMn (4c) [Se][Mn]([Se])([Se])[Se]", + "composition": "Ba8Mn4Se12", + "cif_symmetrized": "data_Ba2MnSe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.25\n_cell_length_b 4.52\n_cell_length_c 17.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ba2MnSe3\n_chemical_formula_sum 'Ba8 Mn4 Se12'\n_cell_volume 749.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.08 0.75 0.79 1.0\n Ba Ba1 4 0.25 0.75 0.04 1.0\n Mn Mn2 4 0.13 0.75 0.37 1.0\n Se Se3 4 0.0 0.25 0.4 1.0\n Se Se4 4 0.13 0.25 0.93 1.0\n Se Se5 4 0.18 0.75 0.23 1.0\n", + "cif_p1": "data_Ba2MnSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 9.25\n_cell_length_c 17.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MnSe3\n_chemical_formula_sum 'Ba8 Mn4 Se12'\n_cell_volume 749.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba16 1 0.25 0.75 0.04 1.0\n Ba Ba17 1 0.75 0.25 0.96 1.0\n Ba Ba18 1 0.25 0.25 0.46 1.0\n Ba Ba19 1 0.75 0.75 0.54 1.0\n Ba Ba20 1 0.25 0.92 0.79 1.0\n Ba Ba21 1 0.75 0.08 0.21 1.0\n Ba Ba22 1 0.25 0.42 0.71 1.0\n Ba Ba23 1 0.75 0.58 0.29 1.0\n Mn Mn0 1 0.75 0.63 0.87 1.0\n Mn Mn1 1 0.25 0.87 0.37 1.0\n Mn Mn2 1 0.75 0.13 0.63 1.0\n Mn Mn3 1 0.25 0.37 0.13 1.0\n Se Se4 1 0.25 0.63 0.43 1.0\n Se Se5 1 0.75 0.37 0.57 1.0\n Se Se6 1 0.25 0.13 0.07 1.0\n Se Se7 1 0.75 0.87 0.93 1.0\n Se Se8 1 0.25 0.5 0.9 1.0\n Se Se9 1 0.75 1.0 0.4 1.0\n Se Se10 1 0.25 0.0 0.6 1.0\n Se Se11 1 0.75 0.5 0.1 1.0\n Se Se12 1 0.75 0.68 0.73 1.0\n Se Se13 1 0.25 0.32 0.27 1.0\n Se Se14 1 0.75 0.18 0.77 1.0\n Se Se15 1 0.25 0.82 0.23 1.0\n", + "zmatrix": "Ba\nBa 1 17.2\nBa 1 8.8 2 18\nBa 3 5.3 2 68 1 0\nBa 4 5.2 2 56 3 122\nBa 3 5.2 1 56 4 -122\nBa 5 4.8 3 28 4 -132\nBa 6 4.8 4 28 3 132\nMn 5 3.8 2 19 7 -114\nMn 8 3.8 4 54 1 -9\nMn 7 3.8 3 54 2 9\nMn 6 3.8 1 19 8 114\nSe 10 2.5 4 53 8 65\nSe 11 2.5 3 53 7 -65\nSe 12 2.5 6 62 1 119\nSe 9 2.5 5 62 2 -119\nSe 9 2.6 7 57 2 -60\nSe 10 2.6 4 58 13 -156\nSe 11 2.6 3 58 14 156\nSe 12 2.6 8 57 1 60\nSe 9 2.5 5 60 7 58\nSe 12 2.5 6 60 8 -58\nSe 11 2.5 7 60 2 0\nSe 10 2.5 8 60 1 0", + "mbid": "mb-log-kvrh-01686", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Se Se Se Se Se Se Se Se Se Se Se Se 4.52 9.25 17.91 90 90 90", + "crystal_text_llm": "4.5 9.2 17.9\n90 90 90\nBa\n0.25 0.75 0.04\nBa\n0.75 0.25 0.96\nBa\n0.25 0.25 0.46\nBa\n0.75 0.75 0.54\nBa\n0.25 0.92 0.79\nBa\n0.75 0.08 0.21\nBa\n0.25 0.42 0.71\nBa\n0.75 0.58 0.29\nMn\n0.75 0.63 0.87\nMn\n0.25 0.87 0.37\nMn\n0.75 0.13 0.63\nMn\n0.25 0.37 0.13\nSe\n0.25 0.63 0.43\nSe\n0.75 0.37 0.57\nSe\n0.25 0.13 0.07\nSe\n0.75 0.87 0.93\nSe\n0.25 0.50 0.90\nSe\n0.75 1.00 0.40\nSe\n0.25 0.00 0.60\nSe\n0.75 0.50 0.10\nSe\n0.75 0.68 0.73\nSe\n0.25 0.32 0.27\nSe\n0.75 0.18 0.77\nSe\n0.25 0.82 0.23", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Se Se Se Se Se Se Se Se Se Se Se Se 0 19 - o o 0 19 o o o 0 15 - o - 0 15 o o - 0 16 o o - 0 11 o o o 0 14 o + o 0 23 o o o 1 14 o o + 1 14 + o + 1 16 o o o 1 16 + o o 1 22 o o o 1 15 o - o 1 8 o o o 1 19 o o + 2 17 - - o 2 17 o - o 2 13 - o o 2 13 o o o 2 9 o - o 2 18 o o o 2 21 o o o 2 12 o o o 3 12 o o o 3 12 + o o 3 18 o + o 3 18 + + o 3 20 o o o 3 13 o o o 3 17 o o o 3 10 o + o 4 20 - o o 4 20 o o o 4 15 - o o 4 15 o o o 4 8 - o o 4 8 o o o 4 22 - + o 4 22 o + o 4 18 o + o 5 23 o - o 5 23 + - o 5 14 o o o 5 14 + o o 5 11 o o o 5 11 + o o 5 21 o o o 5 21 + o o 5 17 o - o 6 13 - o o 6 13 o o o 6 10 - o o 6 10 o o o 6 22 - o o 6 22 o o o 6 20 - o o 6 20 o o o 6 16 o o o 7 21 o o o 7 21 + o o 7 23 o o o 7 23 + o o 7 12 o o o 7 12 + o o 7 9 o o o 7 9 + o o 7 19 o o o 8 16 o o o 8 16 + o o 8 20 o o o 8 15 o o o 9 17 - o o 9 17 o o o 9 23 o o o 9 12 o o o 10 18 o o o 10 18 + o o 10 13 o o o 10 22 o o o 11 19 - o o 11 19 o o o 11 14 o o o 11 21 o o o " + }, + { + "local_env": "I4/mmm\nMn (1a) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (2c) Cl[Mn].[Rb][Rb].[Rb][Rb].[Mn]\nCl (2e) Cl[Mn].[Rb]\nRb (2e) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Cl4MnRb2", + "cif_symmetrized": "data_Rb2MnCl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 16.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2MnCl4\n_chemical_formula_sum 'Rb4 Mn2 Cl8'\n_cell_volume 425.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.36 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.16 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2MnCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 8.91\n_cell_angle_alpha 106.66\n_cell_angle_beta 106.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnCl4\n_chemical_formula_sum 'Rb2 Mn1 Cl4'\n_cell_volume 212.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb5 1 0.36 0.36 0.72 1.0\n Rb Rb6 1 0.64 0.64 0.28 1.0\n Mn Mn4 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.84 0.84 0.69 1.0\n Cl Cl1 1 0.16 0.16 0.31 1.0\n Cl Cl2 1 0.0 0.5 0.0 1.0\n Cl Cl3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 5.0\nMn 2 4.3 1 77\nCl 2 3.3 1 46 3 -180\nCl 3 2.5 1 0 2 -180\nCl 3 2.6 2 53 5 118\nCl 3 2.6 2 53 5 -118", + "mbid": "mb-log-kvrh-01689", + "atom_sequences": "Rb Rb Mn Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Mn Cl Cl Cl Cl 5.11 5.11 8.91 106 106 90", + "crystal_text_llm": "5.1 5.1 8.9\n106 106 90\nRb\n0.36 0.36 0.72\nRb\n0.64 0.64 0.28\nMn\n0.00 0.00 0.00\nCl\n0.84 0.84 0.69\nCl\n0.16 0.16 0.31\nCl\n0.00 0.50 0.00\nCl\n0.50 0.00 0.00", + "slices": "Rb Rb Mn Cl Cl Cl Cl 0 4 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 2 3 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 4 o o o " + }, + { + "local_env": "P6_3/mcm\nCu (2b) [Cu]12[Hf@]34[Hf@@]56[Hf@@]72[Cu]2845[Hf@@]41[Hf@@]32[Cu]6[Hf@@]784\nHf (4d) [Hf@@]123[Sn@@]45[Hf@]67[Hf]89%105[Sn@]51[Hf]1%1148[Hf]48%12%13[Sn@]%142[Hf@]34[Sn@]1%12[Hf@@]16[Sn@]7%10[Hf@@]95[Hf@@]8%14[Sn@@]%11%131\nSn (6g) [Hf]1234[Hf@@]56[Sn@@]72[Hf]281[Hf]19%103[Hf]3%1145[Hf]45%126[Hf]678([Hf]721[Hf]934[Sn@@]%1267)[Sn@]%10%115\nHf (6g) [Sn][Hf]1([Sn])([Sn])([Sn])[Cu][Cu]1.[Sn]", + "composition": "Cu2Hf10Sn6", + "cif_symmetrized": "data_Hf5CuSn3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.59\n_cell_length_b 8.59\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Hf5CuSn3\n_chemical_formula_sum 'Hf10 Cu2 Sn6'\n_cell_volume 372.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.0 0.26 0.25 1.0\n Hf Hf1 4 0.33 0.67 0.0 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n Sn Sn3 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Hf5CuSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.59\n_cell_length_b 8.59\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5CuSn3\n_chemical_formula_sum 'Hf10 Cu2 Sn6'\n_cell_volume 372.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.0 1.0\n Hf Hf9 1 0.67 0.33 0.5 1.0\n Hf Hf10 1 0.67 0.33 0.0 1.0\n Hf Hf11 1 0.33 0.67 0.5 1.0\n Hf Hf12 1 0.26 0.0 0.25 1.0\n Hf Hf13 1 0.26 0.26 0.75 1.0\n Hf Hf14 1 0.0 0.74 0.75 1.0\n Hf Hf15 1 0.0 0.26 0.25 1.0\n Hf Hf16 1 0.74 0.74 0.25 1.0\n Hf Hf17 1 0.74 0.0 0.75 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Sn Sn2 1 0.61 0.0 0.25 1.0\n Sn Sn3 1 0.61 0.61 0.75 1.0\n Sn Sn4 1 0.0 0.39 0.75 1.0\n Sn Sn5 1 0.0 0.61 0.25 1.0\n Sn Sn6 1 0.39 0.39 0.25 1.0\n Sn Sn7 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.8\nHf 2 2.9 1 60\nHf 1 2.9 2 60 3 180\nHf 2 3.5 3 66 1 81\nHf 2 3.5 4 45 5 -60\nHf 4 3.5 1 114 6 -120\nHf 1 3.5 4 66 6 41\nHf 2 3.5 3 66 1 -39\nHf 2 3.5 5 91 3 -117\nCu 8 2.7 5 43 6 -163\nCu 8 2.7 5 43 6 -59\nSn 5 3.0 3 55 2 -71\nSn 6 3.0 2 55 4 -45\nSn 6 2.9 7 21 4 -138\nSn 8 3.0 1 55 4 71\nSn 5 2.9 8 48 9 0\nSn 6 2.9 10 21 2 138", + "mbid": "mb-log-kvrh-01691", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Cu Cu Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Cu Cu Sn Sn Sn Sn Sn Sn 8.59 8.59 5.83 90 90 120", + "crystal_text_llm": "8.6 8.6 5.8\n90 90 119\nHf\n0.33 0.67 0.00\nHf\n0.67 0.33 0.50\nHf\n0.67 0.33 0.00\nHf\n0.33 0.67 0.50\nHf\n0.26 0.00 0.25\nHf\n0.26 0.26 0.75\nHf\n0.00 0.74 0.75\nHf\n0.00 0.26 0.25\nHf\n0.74 0.74 0.25\nHf\n0.74 0.00 0.75\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Cu Cu Sn Sn Sn Sn Sn Sn 0 14 o o - 0 15 o o o 0 7 o o o 0 17 o + - 0 6 o o - 0 4 o + o 0 13 o o - 0 5 o o - 0 16 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 12 o + o 0 8 o o o 1 4 o o o 1 17 o o o 1 5 o o o 1 16 o o o 1 8 o o o 1 13 o o o 1 7 + o o 1 12 o o o 1 9 o o o 1 15 + o o 1 2 o o o 1 2 o o + 1 14 + o o 1 6 + o o 2 17 o o - 2 5 o o - 2 4 o o o 2 13 o o - 2 16 o o o 2 8 o o o 2 9 o o - 2 7 + o o 2 12 o o o 2 14 + o - 2 6 + o - 2 15 + o o 3 15 o o o 3 7 o o o 3 14 o o o 3 4 o + o 3 17 o + o 3 6 o o o 3 16 o o o 3 13 o o o 3 5 o o o 3 12 o + o 3 8 o o o 3 9 o + o 4 15 o - o 4 10 o o o 4 16 o o o 4 11 o o o 4 17 o o - 4 17 o o o 4 12 o o o 5 11 o o o 5 10 o o + 5 14 o o o 5 17 o o o 5 16 o o o 5 16 o o + 5 13 o o o 6 13 - o o 6 11 o + o 6 10 o + + 6 15 o o o 6 15 o o + 6 14 o o o 6 17 o + o 7 12 - o o 7 14 o o - 7 14 o o o 7 15 o o o 7 10 o o o 7 11 o o o 7 16 o o o 8 13 o o - 8 13 o o o 8 16 o o o 8 12 o + o 8 15 + o o 8 10 + + o 8 11 + + o 9 12 o o o 9 12 o o + 9 17 o o o 9 13 o - o 9 11 + o o 9 10 + o + 9 14 + o o 10 11 o o - 10 11 o o o 12 17 o o - 12 17 o o o 13 16 o o o 13 16 o o + 14 15 o o o 14 15 o o + " + }, + { + "local_env": "R-3m\nSr (1a) [Ga]12[Cu]3[Cu]4562[Cu]1[Ga]5[Cu]6[Ga]34.[Ga]12[Cu]3[Cu]4562[Cu]1[Ga]5[Cu]6[Ga]34.[Sr]\nGa (1b) [Cu]1[Cu][Cu]2[Ga]3[Cu]1[Cu][Cu]23\nCu (2c) [Sr][Cu]12[Ga]3[Cu]4562[Ga]1[Cu]125[Ga]6[Cu]34([Sr][Sr]2)[Sr]1", + "composition": "Cu2GaSr", + "cif_symmetrized": "data_SrGaCu2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 15.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SrGaCu2\n_chemical_formula_sum 'Sr3 Ga3 Cu6'\n_cell_volume 254.46\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.0 0.0 1.0\n Ga Ga1 3 -0.0 -0.0 0.5 1.0\n Cu Cu2 6 0.0 0.0 0.19 1.0\n", + "cif_p1": "data_SrGaCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88\n_cell_length_b 5.88\n_cell_length_c 5.88\n_cell_angle_alpha 42.78\n_cell_angle_beta 42.78\n_cell_angle_gamma 42.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaCu2\n_chemical_formula_sum 'Sr1 Ga1 Cu2'\n_cell_volume 84.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr3 1 0.0 0.0 0.0 1.0\n Ga Ga2 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.19 0.19 0.19 1.0\n Cu Cu1 1 0.81 0.81 0.81 1.0\n", + "zmatrix": "Sr\nGa 1 8.0\nCu 1 3.0 2 0\nCu 2 5.0 3 180 1 90", + "mbid": "mb-log-kvrh-01697", + "atom_sequences": "Sr Ga Cu Cu", + "atom_sequences_plusplus": "Sr Ga Cu Cu 5.88 5.88 5.88 42 42 42", + "crystal_text_llm": "5.9 5.9 5.9\n42 42 42\nSr\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nCu\n0.19 0.19 0.19\nCu\n0.81 0.81 0.81", + "slices": "Sr Ga Cu Cu 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - " + }, + { + "local_env": "Pnma\nCd (4a) [O][Cd]([O])([O])([O])([O])[O]\nO (4c) [Cd]O[Ge]([Cd])[Cd]\nO (4c) [Ge]O[Cd].[Cd].[Cd]\nCd (4c) [O][Cd]([O])([O])([O])([O])[O]\nGe (4c) [O][Ge]([O])([O])[O]\nO (8d) [Cd][Ge]O[Cd].[Cd]", + "composition": "Cd8Ge4O16", + "cif_symmetrized": "data_Cd2GeO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.41\n_cell_length_b 6.69\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Cd2GeO4\n_chemical_formula_sum 'Cd8 Ge4 O16'\n_cell_volume 403.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Cd Cd1 4 0.22 0.25 0.51 1.0\n Ge Ge2 4 0.1 0.75 0.57 1.0\n O O3 8 0.16 0.54 0.72 1.0\n O O4 4 0.05 0.25 0.29 1.0\n O O5 4 0.1 0.75 0.23 1.0\n", + "cif_p1": "data_Cd2GeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 6.69\n_cell_length_c 11.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd2GeO4\n_chemical_formula_sum 'Cd8 Ge4 O16'\n_cell_volume 403.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd20 1 0.49 0.75 0.22 1.0\n Cd Cd21 1 0.99 0.25 0.28 1.0\n Cd Cd22 1 0.51 0.25 0.78 1.0\n Cd Cd23 1 0.01 0.75 0.72 1.0\n Cd Cd24 1 0.5 0.5 0.5 1.0\n Cd Cd25 1 0.0 0.5 0.0 1.0\n Cd Cd26 1 0.5 0.0 0.5 1.0\n Cd Cd27 1 0.0 0.0 0.0 1.0\n Ge Ge16 1 0.93 0.75 0.4 1.0\n Ge Ge17 1 0.43 0.25 0.1 1.0\n Ge Ge18 1 0.07 0.25 0.6 1.0\n Ge Ge19 1 0.57 0.75 0.9 1.0\n O O0 1 0.22 0.46 0.66 1.0\n O O1 1 0.72 0.54 0.84 1.0\n O O2 1 0.78 0.96 0.34 1.0\n O O3 1 0.28 0.04 0.16 1.0\n O O4 1 0.78 0.54 0.34 1.0\n O O5 1 0.28 0.46 0.16 1.0\n O O6 1 0.22 0.04 0.66 1.0\n O O7 1 0.72 0.96 0.84 1.0\n O O8 1 0.79 0.75 0.55 1.0\n O O9 1 0.29 0.25 0.95 1.0\n O O10 1 0.21 0.25 0.45 1.0\n O O11 1 0.71 0.75 0.05 1.0\n O O12 1 0.23 0.75 0.9 1.0\n O O13 1 0.73 0.25 0.6 1.0\n O O14 1 0.77 0.25 0.1 1.0\n O O15 1 0.27 0.75 0.4 1.0\n", + "zmatrix": "Cd\nCd 1 4.3\nCd 2 6.2 1 84\nCd 3 4.3 1 59 2 -180\nCd 1 3.6 3 0 2 0\nCd 1 4.0 5 112 2 89\nCd 5 3.3 3 62 2 45\nCd 6 3.3 1 115 7 -22\nGe 5 3.0 1 55 2 68\nGe 6 3.0 8 57 2 5\nGe 5 3.0 7 57 3 -65\nGe 4 3.6 3 54 5 -109\nO 11 1.8 4 32 5 45\nO 12 1.8 3 32 13 -122\nO 9 1.8 1 52 5 -127\nO 10 1.8 8 52 6 133\nO 9 1.8 2 32 5 -45\nO 10 1.8 1 32 6 -45\nO 11 1.8 7 52 3 -56\nO 12 1.8 14 104 4 -99\nO 9 1.8 5 50 15 93\nO 3 2.3 14 91 19 -113\nO 11 1.8 5 50 7 -56\nO 1 2.3 18 91 15 113\nO 12 1.8 4 36 20 128\nO 5 2.4 7 45 3 47\nO 10 1.8 2 36 16 -128\nO 5 2.4 1 41 15 91", + "mbid": "mb-log-kvrh-01702", + "atom_sequences": "Cd Cd Cd Cd Cd Cd Cd Cd Ge Ge Ge Ge O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cd Cd Cd Cd Cd Cd Cd Cd Ge Ge Ge Ge O O O O O O O O O O O O O O O O 5.29 6.69 11.41 90 90 90", + "crystal_text_llm": "5.3 6.7 11.4\n90 90 90\nCd\n0.49 0.75 0.22\nCd\n0.99 0.25 0.28\nCd\n0.51 0.25 0.78\nCd\n0.01 0.75 0.72\nCd\n0.50 0.50 0.50\nCd\n0.00 0.50 0.00\nCd\n0.50 0.00 0.50\nCd\n0.00 0.00 0.00\nGe\n0.93 0.75 0.40\nGe\n0.43 0.25 0.10\nGe\n0.07 0.25 0.60\nGe\n0.57 0.75 0.90\nO\n0.22 0.46 0.66\nO\n0.72 0.54 0.84\nO\n0.78 0.96 0.34\nO\n0.28 0.04 0.16\nO\n0.78 0.54 0.34\nO\n0.28 0.46 0.16\nO\n0.22 0.04 0.66\nO\n0.72 0.96 0.84\nO\n0.79 0.75 0.55\nO\n0.29 0.25 0.95\nO\n0.21 0.25 0.45\nO\n0.71 0.75 0.05\nO\n0.23 0.75 0.90\nO\n0.73 0.25 0.60\nO\n0.77 0.25 0.10\nO\n0.27 0.75 0.40", + "slices": "Cd Cd Cd Cd Cd Cd Cd Cd Ge Ge Ge Ge O O O O O O O O O O O O O O O O 0 17 o o o 0 15 o + o 0 27 o o o 0 16 o o o 0 23 o o o 0 14 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 22 + o o 2 18 o o o 2 12 o o o 2 21 o o o 2 19 o - o 2 25 o o o 2 13 o o o 3 13 - o o 3 20 - o o 3 19 - o o 3 12 o o o 3 18 o + o 3 24 o o o 4 22 o o o 4 12 o o o 4 27 o o o 4 25 o o o 4 16 o o o 4 20 o o o 5 26 - o o 5 13 - o - 5 23 - o o 5 21 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 22 o o o 6 18 o o o 6 14 o - o 6 20 o - o 6 25 o o o 7 19 - - - 7 23 - - o 7 26 - o o 7 24 o - - 7 21 o o - 7 15 o o o 8 16 o o o 8 14 o o o 8 20 o o o 8 27 + o o 9 15 o o o 9 21 o o - 9 17 o o o 9 26 o o o 10 25 - o o 10 18 o o o 10 22 o o o 10 12 o o o 11 24 o o o 11 13 o o o 11 19 o o o 11 23 o o + " + }, + { + "local_env": "Immm\nMn (1a) [N][Mn]([N])([N])[N]\nN (1d) [Th][N]1([Th])[Mn]2[Th][Mn]1[Th]2\nTh (2i) [N][Th]([N])([N])([N])([N])[N].[N]\nN (2i) [Th][N]([Mn]1[Th][Th]1)([Th])[Th]", + "composition": "MnN3Th2", + "cif_symmetrized": "data_Th2MnN3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.55\n_cell_length_b 3.86\n_cell_length_c 12.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Th2MnN3\n_chemical_formula_sum 'Th4 Mn2 N6'\n_cell_volume 173.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.36 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.16 1.0\n N N3 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Th2MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.86\n_cell_length_c 6.87\n_cell_angle_alpha 106.3\n_cell_angle_beta 104.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2MnN3\n_chemical_formula_sum 'Th2 Mn1 N3'\n_cell_volume 86.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.64 0.64 0.29 1.0\n Th Th5 1 0.36 0.36 0.71 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n N N0 1 0.84 0.84 0.67 1.0\n N N1 1 0.16 0.16 0.33 1.0\n N N2 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Th\nTh 1 3.8\nMn 1 3.2 2 81\nN 1 2.5 2 44 3 180\nN 3 2.1 2 0 1 -180\nN 3 1.9 1 53 5 122", + "mbid": "mb-log-kvrh-01703", + "atom_sequences": "Th Th Mn N N N", + "atom_sequences_plusplus": "Th Th Mn N N N 3.55 3.86 6.87 106 104 90", + "crystal_text_llm": "3.5 3.9 6.9\n106 104 90\nTh\n0.64 0.64 0.29\nTh\n0.36 0.36 0.71\nMn\n0.00 0.00 0.00\nN\n0.84 0.84 0.67\nN\n0.16 0.16 0.33\nN\n0.00 0.50 0.00", + "slices": "Th Th Mn N N N 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 o o + 1 5 + o + 2 3 - - - 2 5 o o o 2 5 o - o 2 4 o o o 3 5 + o + 3 5 + + + 4 5 o - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nSr (2c) [Sn]1=[Sn][Cu]2=[Sn][Cu](=[Sn]1)[Sn][Cu]1[Sn][Cu]([Sn]2)[Sn]2[Sr][Sn]1[Sn]2\nSn (2c) [Sr]1[Cu]234[Sr][Cu]561[Sn]14[Cu]4([Sn]2)([Sn]6)[Sr][Cu]1([Sn]3)([Sn]5)[Sr]4\nSn (2c) [Sr][Sn@]12[Sn][Sr][Cu@]32[Sr][Sn]1[Sr]3\nCu (2c) [Sr][Sn]1[Sr][Sn@@]2([Cu]1([Sn])([Sn])[Sn][Sr]2)[Sr]", + "composition": "Cu2Sn4Sr2", + "cif_symmetrized": "data_SrCuSn2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.64\n_cell_length_b 19.59\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrCuSn2\n_chemical_formula_sum 'Sr4 Cu4 Sn8'\n_cell_volume 415.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.39 0.75 1.0\n Cu Cu1 4 0.0 0.18 0.75 1.0\n Sn Sn2 4 0.0 0.04 0.75 1.0\n Sn Sn3 4 0.0 0.25 0.25 1.0\n", + "cif_p1": "data_SrCuSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.64\n_cell_length_c 10.07\n_cell_angle_alpha 103.32\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSn2\n_chemical_formula_sum 'Sr2 Cu2 Sn4'\n_cell_volume 207.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.75 0.39 0.78 1.0\n Sr Sr3 1 0.25 0.61 0.22 1.0\n Cu Cu0 1 0.75 0.18 0.35 1.0\n Cu Cu1 1 0.25 0.82 0.65 1.0\n Sn Sn4 1 0.25 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.96 0.91 1.0\n Sn Sn6 1 0.75 0.75 0.5 1.0\n Sn Sn7 1 0.75 0.04 0.09 1.0\n", + "zmatrix": "Sr\nSr 1 6.4\nCu 2 3.5 1 38\nCu 1 3.5 2 38 3 -180\nSn 3 2.7 4 37 1 90\nSn 4 2.6 1 68 5 141\nSn 4 2.7 3 37 5 180\nSn 3 2.6 2 68 5 140", + "mbid": "mb-log-kvrh-01712", + "atom_sequences": "Sr Sr Cu Cu Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sr Sr Cu Cu Sn Sn Sn Sn 4.58 4.64 10.07 103 90 90", + "crystal_text_llm": "4.6 4.6 10.1\n103 90 90\nSr\n0.75 0.39 0.78\nSr\n0.25 0.61 0.22\nCu\n0.75 0.18 0.35\nCu\n0.25 0.82 0.65\nSn\n0.25 0.25 0.50\nSn\n0.25 0.96 0.91\nSn\n0.75 0.75 0.50\nSn\n0.75 0.04 0.09", + "slices": "Sr Sr Cu Cu Sn Sn Sn Sn 0 4 o o o 0 4 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 6 o - o 0 6 o o o 0 7 o o + 0 7 o + + 1 7 - o o 1 7 - + o 1 7 o o o 1 7 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 6 - o o 1 6 o o o 1 5 o - - 1 5 o o - 1 4 o o o 1 4 o + o 2 4 o o o 2 4 + o o 2 7 o o o 2 6 o - o 2 6 o o o 3 6 - o o 3 6 o o o 3 4 o o o 3 4 o + o 3 5 o o o 4 6 - - o 4 6 - o o 4 6 o - o 4 6 o o o 5 7 - + + 5 7 o + + " + }, + { + "local_env": "P6_3/mmc\nW (2c) [Ir]1234[Ir]567[Ir]891[W]1%1045[Ir]45%11[Ir@@]%122[Ir@@]34[Ir@]27[Ir@]36[Ir@]48[Ir@]9%12[Ir]154[Ir]%10%1123\nIr (6h) [Ir]12345[Ir]678[Ir]9%103[W]356[Ir@@]56[W]%11%124[Ir]4%131[Ir]12%11[W@@]95[Ir@]%101[Ir@@]8%13[W@]74[Ir@@]36%12", + "composition": "Ir6W2", + "cif_symmetrized": "data_Ir3W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ir3W\n_chemical_formula_sum 'Ir6 W2'\n_cell_volume 118.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 6 0.17 0.83 0.75 1.0\n W W1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ir3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir3W\n_chemical_formula_sum 'Ir6 W2'\n_cell_volume 118.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir2 1 0.67 0.83 0.75 1.0\n Ir Ir3 1 0.33 0.17 0.25 1.0\n Ir Ir4 1 0.83 0.17 0.25 1.0\n Ir Ir5 1 0.17 0.33 0.75 1.0\n Ir Ir6 1 0.17 0.83 0.75 1.0\n Ir Ir7 1 0.83 0.67 0.25 1.0\n W W0 1 0.67 0.33 0.75 1.0\n W W1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ir\nIr 1 3.9\nIr 2 2.8 1 90\nIr 2 2.7 1 45 3 135\nIr 1 2.8 4 60 2 126\nIr 1 2.7 3 30 2 -91\nW 6 2.7 2 59 3 -70\nW 4 2.7 1 59 5 70", + "mbid": "mb-log-kvrh-01714", + "atom_sequences": "Ir Ir Ir Ir Ir Ir W W", + "atom_sequences_plusplus": "Ir Ir Ir Ir Ir Ir W W 5.55 5.55 4.43 90 90 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 90 119\nIr\n0.67 0.83 0.75\nIr\n0.33 0.17 0.25\nIr\n0.83 0.17 0.25\nIr\n0.17 0.33 0.75\nIr\n0.17 0.83 0.75\nIr\n0.83 0.67 0.25\nW\n0.67 0.33 0.75\nW\n0.33 0.67 0.25", + "slices": "Ir Ir Ir Ir Ir Ir W W 0 7 o o o 0 7 o o + 0 3 o o o 0 3 + + o 0 6 o + o 0 6 o o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o o + 0 2 o + o 0 2 o + + 1 4 o - - 1 4 o - o 1 5 - - o 1 5 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 o - o 1 2 - o o 1 2 o o o 1 6 o o - 1 6 o o o 2 7 o - o 2 7 + o o 2 6 o o - 2 6 o o o 2 5 o o o 2 5 o - o 2 3 + o - 2 3 + o o 3 4 o o o 3 4 o - o 3 6 - o o 3 6 o o o 3 7 o o o 3 7 o o + 4 5 - o o 4 5 - o + 4 6 - o o 4 6 o + o 4 7 o o o 4 7 o o + 5 6 o o - 5 6 o o o 5 7 o o o 5 7 + o o " + }, + { + "local_env": "P6/mmm\nDy (1a) [Si]1234[Dy]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Dy]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Dy]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Dy]12[Rh]2%10%11[Si]%12468[Rh]41%10[Dy]35[Rh]%11%124[Dy]792\nRh (3g) [Dy]1[Si]234[Dy][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Dy][Si]38([Rh]5[Rh]613)[Dy]2", + "composition": "DyRh3Si2", + "cif_symmetrized": "data_DySi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DySi2Rh3\n_chemical_formula_sum 'Dy1 Si2 Rh3'\n_cell_volume 97.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_DySi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySi2Rh3\n_chemical_formula_sum 'Dy1 Si2 Rh3'\n_cell_volume 97.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Rh Rh2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n Rh Rh4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Dy\nSi 1 3.2\nSi 1 3.2 2 60\nRh 3 2.4 1 71 2 -127\nRh 2 2.4 1 71 3 127\nRh 2 2.4 3 49 5 -37", + "mbid": "mb-log-kvrh-01721", + "atom_sequences": "Dy Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Dy Si Si Rh Rh Rh 5.52 5.52 3.68 90 90 120", + "crystal_text_llm": "5.5 5.5 3.7\n90 90 119\nDy\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.50", + "slices": "Dy Si Si Rh Rh Rh 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 + o - 1 3 + o o 2 3 o o - 2 3 o o o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 4 - o o 3 4 o + o 3 5 - o o 3 5 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "I4/mmm\nPr (1a) [Si]12[Cu@]34[Cu@]51[Cu@@]16[Cu@]73[Si@]34[Pr]489%10[Si@]%112[Cu@@]2%12[Cu@]%13%11[Si@@]39[Cu@]3%13[Cu@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCu (2d) [Cu]1[Si]234[Cu][Si]567[Cu]89%104[Si]1([Pr]5)([Pr]6)[Cu]8[Si]9([Pr]2)([Pr]3)[Cu]7%10\nSi (2e) [Pr]1[Si]234[Si]5671[Cu@]18[Pr@@]93[Pr]3%104[Pr@@]42[Cu@]51[Cu]7%104[Cu]6893", + "composition": "Cu2PrSi2", + "cif_symmetrized": "data_Pr(CuSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr(CuSi)2\n_chemical_formula_sum 'Pr2 Cu4 Si4'\n_cell_volume 168.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Pr(CuSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 5.78\n_cell_angle_alpha 110.8\n_cell_angle_beta 110.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(CuSi)2\n_chemical_formula_sum 'Pr1 Cu2 Si2'\n_cell_volume 84.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.62 0.62 0.24 1.0\n Si Si4 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Pr\nCu 1 3.2\nCu 2 2.9 1 63\nSi 3 2.4 2 53 1 79\nSi 2 2.4 3 53 1 101", + "mbid": "mb-log-kvrh-01737", + "atom_sequences": "Pr Cu Cu Si Si", + "atom_sequences_plusplus": "Pr Cu Cu Si Si 4.11 4.11 5.78 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nPr\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", + "slices": "Pr Cu Cu Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Ibam\nCo (2a) [Co]1[Si]2[Si]3[Co]4562[Si]1[Si]4[Si]6[Co][Si]35\nSi (2b) [Y]1[Co]2[Si@]34[Y][Co]5[Si@@]61[Y]1[Si]725([Co]6[Y]37)[Co]41\nSi (4g) [Y][Co@@]12[Y][Si@]34[Si]562[Si]27([Si]1[Y]2[Co@]6([Si]4)[Y]7)[Co]35\nY (4j) [Si][Co]1[Si][Si]2[Si][Co]([Si@]34[Y@@]56[Si@@]71[Si]1[Co@]87[Si]6[Co@@]38[Si]4[Co@]251)[Si]\nCo (4j) [Y][Co]1234[Si][Y]([Si]1)[Si]4[Y]([Si]2)[Si]3\nSi (4j) [Y][Si]1234[Co@]56[Co@]71[Si@@]13[Y@@]37[Co@@]72[Y@@]26[Si@@]45[Y]1372", + "composition": "Co6Si10Y4", + "cif_symmetrized": "data_Y2Co3Si5\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 9.53\n_cell_length_b 11.28\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Y2Co3Si5\n_chemical_formula_sum 'Y8 Co12 Si20'\n_cell_volume 595.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 8 0.23 0.37 0.5 1.0\n Co Co1 8 0.11 0.36 0.0 1.0\n Co Co2 4 0.0 0.0 0.25 1.0\n Si Si3 8 0.0 0.23 0.25 1.0\n Si Si4 8 0.16 0.1 0.5 1.0\n Si Si5 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y2Co3Si5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 7.89\n_cell_length_c 7.89\n_cell_angle_alpha 74.37\n_cell_angle_beta 69.42\n_cell_angle_gamma 69.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Co3Si5\n_chemical_formula_sum 'Y4 Co6 Si10'\n_cell_volume 297.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y16 1 0.37 0.4 0.87 1.0\n Y Y17 1 0.63 0.6 0.13 1.0\n Y Y18 1 0.13 0.13 0.6 1.0\n Y Y19 1 0.87 0.87 0.4 1.0\n Co Co10 1 0.75 0.0 0.0 1.0\n Co Co11 1 0.86 0.53 0.75 1.0\n Co Co12 1 0.36 0.75 0.53 1.0\n Co Co13 1 0.64 0.25 0.47 1.0\n Co Co14 1 0.25 0.0 0.0 1.0\n Co Co15 1 0.14 0.47 0.25 1.0\n Si Si0 1 0.1 0.74 0.06 1.0\n Si Si1 1 0.9 0.26 0.94 1.0\n Si Si2 1 0.4 0.94 0.26 1.0\n Si Si3 1 0.6 0.06 0.74 1.0\n Si Si4 1 0.02 0.23 0.23 1.0\n Si Si5 1 0.48 0.77 0.77 1.0\n Si Si6 1 0.98 0.77 0.77 1.0\n Si Si7 1 0.75 0.5 0.5 1.0\n Si Si8 1 0.25 0.5 0.5 1.0\n Si Si9 1 0.52 0.23 0.23 1.0\n", + "zmatrix": "Y\nY 1 5.4\nY 1 4.1 2 66\nY 2 4.1 1 66 3 -180\nCo 2 4.9 3 58 1 142\nCo 1 3.0 4 35 2 129\nCo 4 3.0 1 35 2 54\nCo 3 3.0 2 35 1 -54\nCo 5 2.8 3 74 8 -157\nCo 2 3.0 3 35 8 177\nSi 10 2.3 2 67 7 98\nSi 6 2.3 1 67 8 -98\nSi 7 2.3 2 58 4 68\nSi 8 2.3 1 58 3 -68\nSi 10 2.3 9 26 3 -55\nSi 7 2.3 6 42 1 91\nSi 6 2.3 16 74 4 69\nSi 6 2.3 8 26 7 -45\nSi 10 2.3 7 26 8 45\nSi 8 2.3 10 42 5 0", + "mbid": "mb-log-kvrh-01739", + "atom_sequences": "Y Y Y Y Co Co Co Co Co Co Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Y Y Y Y Co Co Co Co Co Co Si Si Si Si Si Si Si Si Si Si 5.54 7.89 7.89 74 69 69", + "crystal_text_llm": "5.5 7.9 7.9\n74 69 69\nY\n0.37 0.40 0.87\nY\n0.63 0.60 0.13\nY\n0.13 0.13 0.60\nY\n0.87 0.87 0.40\nCo\n0.75 0.00 0.00\nCo\n0.86 0.53 0.75\nCo\n0.36 0.75 0.53\nCo\n0.64 0.25 0.47\nCo\n0.25 0.00 0.00\nCo\n0.14 0.47 0.25\nSi\n0.10 0.74 0.06\nSi\n0.90 0.26 0.94\nSi\n0.40 0.94 0.26\nSi\n0.60 0.06 0.74\nSi\n0.02 0.23 0.23\nSi\n0.48 0.77 0.77\nSi\n0.98 0.77 0.77\nSi\n0.75 0.50 0.50\nSi\n0.25 0.50 0.50\nSi\n0.52 0.23 0.23", + "slices": "Y Y Y Y Co Co Co Co Co Co Si Si Si Si Si Si Si Si Si Si 0 8 o o + 0 11 - o o 0 11 o o o 0 14 o o + 0 18 o o o 0 16 - o o 0 5 - o o 0 5 o o o 0 10 o o + 0 9 o o + 0 13 o o o 0 7 o o o 0 19 o o + 0 4 o o + 0 17 o o o 0 6 o o o 0 15 o o o 1 19 o o o 1 9 o o o 1 9 + o o 1 18 o o o 1 7 o o o 1 8 o + o 1 10 o o o 1 10 + o o 1 15 o o - 1 12 o o o 1 6 o o o 1 11 o o - 1 5 o o - 1 14 + o o 1 17 o o o 1 16 o o - 1 4 o + o 2 13 - o o 2 13 o o o 2 4 - o + 2 16 - - o 2 14 o o o 2 17 - o o 2 7 - o o 2 7 o o o 2 11 - o o 2 5 - o o 2 12 o - o 2 6 o - o 2 8 o o + 2 15 o - o 2 19 o o o 2 9 o o o 2 18 o o o 3 17 o o o 3 6 o o o 3 6 + o o 3 15 o o o 3 5 o o o 3 19 o + o 3 4 o + o 3 12 o o o 3 12 + o o 3 13 o + o 3 7 o + o 3 10 + o o 3 9 + o o 3 18 + o o 3 16 o o o 3 14 + + o 3 8 + + o 4 12 o - o 4 13 o o - 4 8 o o o 4 8 + o o 4 19 o o o 4 16 o - - 4 10 + - o 4 11 o o - 5 17 o o o 5 11 o o o 5 15 o o o 5 18 + o o 5 16 o o o 6 18 o o o 6 16 - o o 6 17 o o o 6 12 o o o 6 15 o o o 7 19 o o o 7 13 o o o 7 18 o o o 7 14 + o o 7 17 o o o 8 10 o - o 8 11 - o - 8 14 o o o 8 15 o - - 8 12 o - o 8 13 o o - 9 14 o o o 9 17 - o o 9 19 o o o 9 10 o o o 9 18 o o o 10 16 - o - 10 15 o o - 11 19 o o + 11 14 + o + 12 14 o + o 12 19 o + o 13 15 o - o 13 16 o - o 14 19 - o o 14 19 o o o 15 16 - o o 15 16 o o o 17 18 o o o 17 18 + o o " + }, + { + "local_env": "I4/mmm\nDy (1a) [Si]12[Ir@]34[Ir@]51[Ir@@]16[Ir@]73[Si@]34[Dy]489%10[Si@]%112[Ir@]2%12[Ir@]%13%11[Si@@]39[Ir@]3%13[Ir@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nIr (2d) [Ir]1[Si]234[Ir][Si]567[Ir]89%104[Si]1([Dy]5)([Dy]6)[Ir]8[Si]9([Dy]2)([Dy]3)[Ir]7%10\nSi (2e) [Dy]1[Si]2345[Si]671[Dy]189[Ir]%10%114[Ir@@]3([Ir@@]32[Ir]51%10[Dy@]793)[Dy@]68%11", + "composition": "DyIr2Si2", + "cif_symmetrized": "data_Dy(SiIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(SiIr)2\n_chemical_formula_sum 'Dy2 Si4 Ir4'\n_cell_volume 166.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Ir Ir2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Dy(SiIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 5.76\n_cell_angle_alpha 110.75\n_cell_angle_beta 110.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(SiIr)2\n_chemical_formula_sum 'Dy1 Si2 Ir2'\n_cell_volume 83.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Ir Ir3 1 0.25 0.75 0.5 1.0\n Ir Ir4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Dy\nSi 1 3.1\nSi 1 3.8 2 67\nIr 2 2.4 3 37 1 90\nIr 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-01752", + "atom_sequences": "Dy Si Si Ir Ir", + "atom_sequences_plusplus": "Dy Si Si Ir Ir 4.08 4.08 5.76 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nDy\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nIr\n0.25 0.75 0.50\nIr\n0.75 0.25 0.50", + "slices": "Dy Si Si Ir Ir 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nO (4c) [Ca]1[Ca]O1.[Sc]O[Sc].[Sc]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nSc (4c) [O][Sc]([O])([O])([O])([O])[O]\nSc (4c) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [Sc]O[Sc]1[Ca][Sc][Ca]1\nO (4c) [Sc][Ca]O[Ca][Sc]O[Sc]\nO (4c) [Sc][Ca][Ca][Sc]O[Sc]", + "composition": "Ca4O16Sc8", + "cif_symmetrized": "data_CaSc2O4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.54\n_cell_length_b 3.16\n_cell_length_c 11.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaSc2O4\n_chemical_formula_sum 'Ca4 Sc8 O16'\n_cell_volume 337.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.24 0.25 0.35 1.0\n Sc Sc1 4 0.07 0.25 0.11 1.0\n Sc Sc2 4 0.08 0.25 0.61 1.0\n O O3 4 0.02 0.75 0.72 1.0\n O O4 4 0.08 0.25 0.92 1.0\n O O5 4 0.12 0.75 0.48 1.0\n O O6 4 0.21 0.75 0.17 1.0\n", + "cif_p1": "data_CaSc2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 9.54\n_cell_length_c 11.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSc2O4\n_chemical_formula_sum 'Ca4 Sc8 O16'\n_cell_volume 337.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca16 1 0.75 0.76 0.35 1.0\n Ca Ca17 1 0.25 0.24 0.65 1.0\n Ca Ca18 1 0.75 0.26 0.15 1.0\n Ca Ca19 1 0.25 0.74 0.85 1.0\n Sc Sc20 1 0.25 0.08 0.39 1.0\n Sc Sc21 1 0.75 0.92 0.61 1.0\n Sc Sc22 1 0.25 0.58 0.11 1.0\n Sc Sc23 1 0.75 0.42 0.89 1.0\n Sc Sc24 1 0.75 0.43 0.39 1.0\n Sc Sc25 1 0.25 0.57 0.61 1.0\n Sc Sc26 1 0.75 0.93 0.11 1.0\n Sc Sc27 1 0.25 0.07 0.89 1.0\n O O0 1 0.25 0.08 0.08 1.0\n O O1 1 0.75 0.92 0.92 1.0\n O O2 1 0.25 0.58 0.42 1.0\n O O3 1 0.75 0.42 0.58 1.0\n O O4 1 0.25 0.98 0.72 1.0\n O O5 1 0.75 0.02 0.28 1.0\n O O6 1 0.25 0.48 0.78 1.0\n O O7 1 0.75 0.52 0.22 1.0\n O O8 1 0.25 0.38 0.02 1.0\n O O9 1 0.75 0.62 0.98 1.0\n O O10 1 0.25 0.88 0.48 1.0\n O O11 1 0.75 0.12 0.52 1.0\n O O12 1 0.75 0.21 0.83 1.0\n O O13 1 0.25 0.79 0.17 1.0\n O O14 1 0.75 0.71 0.67 1.0\n O O15 1 0.25 0.29 0.33 1.0\n", + "zmatrix": "Ca\nCa 1 6.2\nCa 1 5.2 2 61\nCa 2 5.2 1 61 3 -180\nSc 2 3.3 3 33 1 161\nSc 1 3.3 4 33 2 -161\nSc 3 3.5 1 42 5 111\nSc 4 3.5 2 42 6 -111\nSc 3 3.1 1 33 5 -27\nSc 4 3.1 2 33 9 25\nSc 1 3.1 7 67 6 -110\nSc 2 3.1 8 67 5 110\nO 3 2.5 5 70 7 -100\nO 4 2.5 6 70 8 100\nO 10 2.1 9 41 1 49\nO 9 2.1 10 41 2 -49\nO 6 2.1 4 48 14 -80\nO 5 2.1 3 48 13 80\nO 8 2.1 10 25 4 75\nO 7 2.1 9 25 3 -75\nO 7 2.1 3 43 13 -29\nO 8 2.1 4 43 14 29\nO 6 2.2 1 47 17 -16\nO 5 2.2 2 47 18 16\nO 8 2.2 12 31 2 -66\nO 7 2.2 11 31 1 66\nO 6 2.2 10 31 4 66\nO 5 2.2 9 31 3 -66", + "mbid": "mb-log-kvrh-01753", + "atom_sequences": "Ca Ca Ca Ca Sc Sc Sc Sc Sc Sc Sc Sc O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Sc Sc Sc Sc Sc Sc Sc Sc O O O O O O O O O O O O O O O O 3.16 9.54 11.19 90 90 90", + "crystal_text_llm": "3.2 9.5 11.2\n90 90 90\nCa\n0.75 0.76 0.35\nCa\n0.25 0.24 0.65\nCa\n0.75 0.26 0.15\nCa\n0.25 0.74 0.85\nSc\n0.25 0.08 0.39\nSc\n0.75 0.92 0.61\nSc\n0.25 0.58 0.11\nSc\n0.75 0.42 0.89\nSc\n0.75 0.43 0.39\nSc\n0.25 0.57 0.61\nSc\n0.75 0.93 0.11\nSc\n0.25 0.07 0.89\nO\n0.25 0.08 0.08\nO\n0.75 0.92 0.92\nO\n0.25 0.58 0.42\nO\n0.75 0.42 0.58\nO\n0.25 0.98 0.72\nO\n0.75 0.02 0.28\nO\n0.25 0.48 0.78\nO\n0.75 0.52 0.22\nO\n0.25 0.38 0.02\nO\n0.75 0.62 0.98\nO\n0.25 0.88 0.48\nO\n0.75 0.12 0.52\nO\n0.75 0.21 0.83\nO\n0.25 0.79 0.17\nO\n0.75 0.71 0.67\nO\n0.25 0.29 0.33", + "slices": "Ca Ca Ca Ca Sc Sc Sc Sc Sc Sc Sc Sc O O O O O O O O O O O O O O O O 0 14 o o o 0 14 + o o 0 25 o o o 0 25 + o o 0 22 o o o 0 22 + o o 0 19 o o o 0 17 o + o 1 23 - o o 1 23 o o o 1 24 - o o 1 24 o o o 1 15 - o o 1 15 o o o 1 16 o - o 1 18 o o o 2 12 o o o 2 12 + o o 2 20 o o o 2 20 + o o 2 27 o o o 2 27 + o o 2 17 o o o 2 19 o o o 3 26 - o o 3 26 o o o 3 21 - o o 3 21 o o o 3 13 - o o 3 13 o o o 3 18 o o o 3 16 o o o 4 17 - o o 4 17 o o o 4 23 - o o 4 23 o o o 4 22 o - o 4 27 o o o 5 22 o o o 5 22 + o o 5 16 o o o 5 16 + o o 5 26 o o o 5 23 o + o 6 19 - o o 6 19 o o o 6 21 - o - 6 21 o o - 6 20 o o o 6 25 o o o 7 20 o o + 7 20 + o + 7 18 o o o 7 18 + o o 7 24 o o o 7 21 o o o 8 27 o o o 8 27 + o o 8 14 o o o 8 14 + o o 8 15 o o o 8 19 o o o 9 15 - o o 9 15 o o o 9 26 - o o 9 26 o o o 9 18 o o o 9 14 o o o 10 25 o o o 10 25 + o o 10 12 o + o 10 12 + + o 10 13 o o - 10 17 o + o 11 13 - - o 11 13 o - o 11 24 - o o 11 24 o o o 11 16 o - o 11 12 o o + " + }, + { + "local_env": "I4/mmm\nZr (2c) [Sb]12[Tb@]34[Zr]562[Sb]2[Zr]781[Tb]3[Zr]139[Tb@@]%107[Tb]6[Zr]64([Zr]5281[Sb]96)[Sb]3%10\nTb (2e) [Sb]12[Tb]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@@]672.[Tb]1[Tb]2[Sb]3[Tb]1[Tb]23\nSb (2e) [Sb]12[Zr]345[Zr]672[Zr]281[Zr]13[Tb]394[Tb]456[Tb]578[Tb]213[Tb]945", + "composition": "Sb2Tb2Zr2", + "cif_symmetrized": "data_TbZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 16.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TbZrSb\n_chemical_formula_sum 'Tb4 Zr4 Sb4'\n_cell_volume 307.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_TbZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 8.89\n_cell_angle_alpha 103.95\n_cell_angle_beta 103.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbZrSb\n_chemical_formula_sum 'Tb2 Zr2 Sb2'\n_cell_volume 153.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.68 0.68 0.35 1.0\n Tb Tb5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", + "zmatrix": "Tb\nTb 1 3.9\nZr 1 3.7 2 101\nZr 3 3.0 1 65 2 -95\nSb 3 3.1 4 61 1 -61\nSb 2 3.1 1 53 5 -180", + "mbid": "mb-log-kvrh-01756", + "atom_sequences": "Tb Tb Zr Zr Sb Sb", + "atom_sequences_plusplus": "Tb Tb Zr Zr Sb Sb 4.29 4.29 8.89 103 103 90", + "crystal_text_llm": "4.3 4.3 8.9\n103 103 90\nTb\n0.68 0.68 0.35\nTb\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", + "slices": "Tb Tb Zr Zr Sb Sb 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Sc@@]123[Sc@]45[Sc@@]63[Sc]378[Sc@@]92[Sc@]21[Sc@@]14[Sc]4%105[Sc]567[Al]6784[Sc]421[Sc]396[Sc]%10574\nC (1b) [C@@]123[Sc]456[Sc]781[Sc]124[Sc@@]26[Sc]357[Sc@]812\nSc (3c) [C][Sc][C]", + "composition": "CAlSc3", + "cif_symmetrized": "data_Sc3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3AlC\n_chemical_formula_sum 'Sc3 Al1 C1'\n_cell_volume 91.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3AlC\n_chemical_formula_sum 'Sc3 Al1 C1'\n_cell_volume 91.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n Sc Sc4 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nAl 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-01757", + "atom_sequences": "Sc Sc Sc Al C", + "atom_sequences_plusplus": "Sc Sc Sc Al C 4.51 4.51 4.51 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc Al C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nCa (2a) [Cu]1=[As][Cu][As]([Cu]=[As]1)[Ca][Cu]1=[As][Cu]=[As][Cu]=[As]1\nCu (2c) [Ca][As]1[Ca][Cu]21([Ca])([Ca])[As]1[Ca][As]2[Ca]1\nAs (2d) [Ca]1[Cu]234[Ca][Cu]561[As]4[Cu]([Ca]2)([Ca]3)([Ca]5)[Ca]6", + "composition": "As2Ca2Cu2", + "cif_symmetrized": "data_CaCuAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 7.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaCuAs\n_chemical_formula_sum 'Ca2 Cu2 As2'\n_cell_volume 121.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n As As2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_CaCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 7.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuAs\n_chemical_formula_sum 'Ca2 Cu2 As2'\n_cell_volume 121.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.33 0.67 0.25 1.0\n Cu Cu3 1 0.67 0.33 0.75 1.0\n As As4 1 0.67 0.33 0.25 1.0\n As As5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCu 1 3.1 2 51\nCu 1 3.1 3 96 2 138\nAs 3 2.4 1 67 2 -70\nAs 4 2.4 1 67 3 68", + "mbid": "mb-log-kvrh-01770", + "atom_sequences": "Ca Ca Cu Cu As As", + "atom_sequences_plusplus": "Ca Ca Cu Cu As As 4.2 4.2 7.96 90 90 120", + "crystal_text_llm": "4.2 4.2 8.0\n90 90 120\nCa\n0.00 0.00 0.50\nCa\n0.00 0.00 0.00\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75\nAs\n0.67 0.33 0.25\nAs\n0.33 0.67 0.75", + "slices": "Ca Ca Cu Cu As As 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P6_3/m\nMo (2c) [N][Mo](=[N])[N]\nN (6h) [Ca][Mo][N]([Ca])([Ca])[Ca]\nCa (6h) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6Mo2N6", + "cif_symmetrized": "data_Ca3MoN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ca3MoN3\n_chemical_formula_sum 'Ca6 Mo2 N6'\n_cell_volume 248.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.1 0.35 0.75 1.0\n Mo Mo1 2 0.33 0.67 0.25 1.0\n N N2 6 0.11 0.39 0.25 1.0\n", + "cif_p1": "data_Ca3MoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3MoN3\n_chemical_formula_sum 'Ca6 Mo2 N6'\n_cell_volume 248.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.9 0.65 0.25 1.0\n Ca Ca1 1 0.75 0.1 0.25 1.0\n Ca Ca2 1 0.35 0.25 0.25 1.0\n Ca Ca3 1 0.1 0.35 0.75 1.0\n Ca Ca4 1 0.25 0.9 0.75 1.0\n Ca Ca5 1 0.65 0.75 0.75 1.0\n Mo Mo6 1 0.67 0.33 0.75 1.0\n Mo Mo7 1 0.33 0.67 0.25 1.0\n N N8 1 0.89 0.61 0.75 1.0\n N N9 1 0.72 0.11 0.75 1.0\n N N10 1 0.39 0.28 0.75 1.0\n N N11 1 0.11 0.39 0.25 1.0\n N N12 1 0.28 0.89 0.25 1.0\n N N13 1 0.61 0.72 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.7\nCa 2 3.7 1 60\nCa 3 3.5 1 109 2 129\nCa 4 3.7 3 111 1 46\nCa 1 3.5 5 24 4 -79\nMo 6 3.2 2 26 3 107\nMo 3 3.2 5 26 6 -107\nN 7 1.9 6 51 1 59\nN 7 1.9 2 50 9 -116\nN 7 1.9 4 12 3 -77\nN 8 1.9 3 51 4 -59\nN 8 1.9 5 50 12 116\nN 8 1.9 1 12 6 77", + "mbid": "mb-log-kvrh-01771", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Mo Mo N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Mo Mo N N N N N N 7.51 7.51 5.1 90 90 120", + "crystal_text_llm": "7.5 7.5 5.1\n90 90 119\nCa\n0.90 0.65 0.25\nCa\n0.75 0.10 0.25\nCa\n0.35 0.25 0.25\nCa\n0.10 0.35 0.75\nCa\n0.25 0.90 0.75\nCa\n0.65 0.75 0.75\nMo\n0.67 0.33 0.75\nMo\n0.33 0.67 0.25\nN\n0.89 0.61 0.75\nN\n0.72 0.11 0.75\nN\n0.39 0.28 0.75\nN\n0.11 0.39 0.25\nN\n0.28 0.89 0.25\nN\n0.61 0.72 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Mo Mo N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 12 + o o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 12 o - o 2 10 o o - 2 10 o o o 3 9 - o o 3 11 o o o 3 11 o o + 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 5 13 o o o 5 13 o o + 5 9 o + o 5 8 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[Co]\nO (4c) O=[Co]\nCo (4c) [O][Co][O]\nRb (4c) [Rb]O[Rb].[Rb]O[Rb].[Co].[Co].[Co].[Rb].[Rb].[Rb]\nRb (8d) [Rb]O[Rb].O=[Co].[O][Rb].[O][Rb].[Rb]", + "composition": "Co4O8Rb12", + "cif_symmetrized": "data_Rb3CoO2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 12.44\n_cell_length_b 7.83\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Rb3CoO2\n_chemical_formula_sum 'Rb12 Co4 O8'\n_cell_volume 612.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 8 0.14 0.5 0.32 1.0\n Rb Rb1 4 0.1 0.75 0.78 1.0\n Co Co2 4 0.12 0.25 0.81 1.0\n O O3 4 0.03 0.25 0.59 1.0\n O O4 4 0.21 0.25 0.02 1.0\n", + "cif_p1": "data_Rb3CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 7.83\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3CoO2\n_chemical_formula_sum 'Rb12 Co4 O8'\n_cell_volume 612.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.78 0.75 0.9 1.0\n Rb Rb13 1 0.28 0.25 0.6 1.0\n Rb Rb14 1 0.22 0.25 0.1 1.0\n Rb Rb15 1 0.72 0.75 0.4 1.0\n Rb Rb16 1 0.32 0.5 0.86 1.0\n Rb Rb17 1 0.82 0.5 0.64 1.0\n Rb Rb18 1 0.68 0.0 0.14 1.0\n Rb Rb19 1 0.18 1.0 0.36 1.0\n Rb Rb20 1 0.68 0.5 0.14 1.0\n Rb Rb21 1 0.18 0.5 0.36 1.0\n Rb Rb22 1 0.32 1.0 0.86 1.0\n Rb Rb23 1 0.82 0.0 0.64 1.0\n Co Co8 1 0.81 0.25 0.88 1.0\n Co Co9 1 0.31 0.75 0.62 1.0\n Co Co10 1 0.19 0.75 0.12 1.0\n Co Co11 1 0.69 0.25 0.38 1.0\n O O0 1 0.59 0.25 0.97 1.0\n O O1 1 0.09 0.75 0.53 1.0\n O O2 1 0.41 0.75 0.03 1.0\n O O3 1 0.91 0.25 0.47 1.0\n O O4 1 0.02 0.25 0.79 1.0\n O O5 1 0.48 0.25 0.29 1.0\n O O6 1 0.52 0.75 0.71 1.0\n O O7 1 0.98 0.75 0.21 1.0\n", + "zmatrix": "Rb\nRb 1 6.2\nRb 2 6.2 1 128\nRb 2 5.4 1 64 3 0\nRb 1 3.5 2 33 4 144\nRb 4 3.6 1 34 2 -49\nRb 3 3.5 2 80 4 87\nRb 4 4.0 6 121 2 52\nRb 3 3.5 4 33 7 -61\nRb 2 3.6 3 34 8 8\nRb 1 3.5 5 67 6 115\nRb 6 3.9 2 60 5 113\nCo 6 3.6 12 57 5 47\nCo 5 3.6 11 57 6 -50\nCo 10 3.6 8 57 9 -47\nCo 9 3.6 7 57 10 50\nO 13 1.8 5 52 1 115\nO 14 1.8 10 47 8 56\nO 15 1.8 9 52 3 -115\nO 16 1.8 6 47 12 -56\nO 2 2.8 5 49 17 91\nO 16 1.8 3 8 10 40\nO 14 1.8 1 8 6 -40\nO 4 2.8 9 49 19 -91", + "mbid": "mb-log-kvrh-01773", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Co Co Co Co O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Co Co Co Co O O O O O O O O 6.29 7.83 12.44 90 90 90", + "crystal_text_llm": "6.3 7.8 12.4\n90 90 90\nRb\n0.78 0.75 0.90\nRb\n0.28 0.25 0.60\nRb\n0.22 0.25 0.10\nRb\n0.72 0.75 0.40\nRb\n0.32 0.50 0.86\nRb\n0.82 0.50 0.64\nRb\n0.68 0.00 0.14\nRb\n0.18 1.00 0.36\nRb\n0.68 0.50 0.14\nRb\n0.18 0.50 0.36\nRb\n0.32 1.00 0.86\nRb\n0.82 0.00 0.64\nCo\n0.81 0.25 0.88\nCo\n0.31 0.75 0.62\nCo\n0.19 0.75 0.12\nCo\n0.69 0.25 0.38\nO\n0.59 0.25 0.97\nO\n0.09 0.75 0.53\nO\n0.41 0.75 0.03\nO\n0.91 0.25 0.47\nO\n0.02 0.25 0.79\nO\n0.48 0.25 0.29\nO\n0.52 0.75 0.71\nO\n0.98 0.75 0.21", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Co Co Co Co O O O O O O O O 0 4 o o o 0 22 o o o 0 10 o o o 0 18 o o + 1 11 - o o 1 19 - o o 1 20 o o o 1 5 - o o 2 6 o o o 2 16 o o - 2 21 o o o 2 8 o o o 3 9 + o o 3 7 + o o 3 23 o o o 3 17 + o o 4 20 o o o 4 16 o o o 4 22 o o o 4 18 o o + 5 22 o o o 5 19 o o o 5 20 + o o 5 17 + o o 6 18 o - o 6 16 o o - 6 21 o o o 6 23 o - o 7 23 - o o 7 17 o o o 7 19 - + o 7 21 o + o 8 16 o o - 8 21 o o o 8 18 o o o 8 23 o o o 9 19 - o o 9 23 - o o 9 17 o o o 9 21 o o o 10 20 o + o 10 22 o o o 10 18 o o + 10 16 o + o 11 22 o - o 11 17 + - o 11 19 o o o 11 20 + o o 12 16 o o o 12 20 + o o 13 17 o o o 13 22 o o o 14 23 - o o 14 18 o o o 15 21 o o o 15 19 o o o " + }, + { + "local_env": "P-1\nO (2i) [Na]O[Co]([Na])[Na].[Na].[Na]\nO (2i) [Na]O[Co]([Na])[Na].[Na].[Na]\nO (2i) [Na][Co]O[Co].[Na].[Na].[Na]\nCo (2i) [O][Co]([O])([O])[O]\nNa (2i) [O][Na].[O].[O].[O]\nNa (2i) [O][Na].[O].[O].[O].[O]\nNa (2i) [O][Na].[O].[O].[O].[O]", + "composition": "Co2Na6O6", + "cif_symmetrized": "data_Na3CoO3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 6.4\n_cell_angle_alpha 64.47\n_cell_angle_beta 89.22\n_cell_angle_gamma 85.38\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na6 Co2 O6'\n_cell_volume 198.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.06 0.77 0.45 1.0\n Na Na1 2 0.14 0.77 0.98 1.0\n Na Na2 2 0.44 0.26 0.74 1.0\n Co Co3 2 0.36 0.19 0.31 1.0\n O O4 2 0.25 0.1 0.1 1.0\n O O5 2 0.26 0.47 0.34 1.0\n O O6 2 0.31 0.92 0.63 1.0\n", + "cif_p1": "data_Na3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 6.4\n_cell_angle_alpha 64.47\n_cell_angle_beta 89.22\n_cell_angle_gamma 85.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na6 Co2 O6'\n_cell_volume 198.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.44 0.26 0.74 1.0\n Na Na7 1 0.56 0.74 0.26 1.0\n Na Na8 1 0.94 0.23 0.55 1.0\n Na Na9 1 0.06 0.77 0.45 1.0\n Na Na10 1 0.14 0.77 0.98 1.0\n Na Na11 1 0.86 0.23 0.02 1.0\n Co Co12 1 0.64 0.81 0.69 1.0\n Co Co13 1 0.36 0.19 0.31 1.0\n O O0 1 0.74 0.53 0.66 1.0\n O O1 1 0.26 0.47 0.34 1.0\n O O2 1 0.75 0.9 0.9 1.0\n O O3 1 0.25 0.1 0.1 1.0\n O O4 1 0.69 0.08 0.37 1.0\n O O5 1 0.31 0.92 0.63 1.0\n", + "zmatrix": "Na\nNa 1 3.4\nNa 1 3.1 2 63\nNa 2 3.1 1 63 3 -180\nNa 4 3.4 1 75 2 -118\nNa 3 3.4 2 75 1 118\nCo 2 3.0 5 37 1 -99\nCo 1 3.0 6 37 2 99\nO 7 1.8 3 8 1 21\nO 8 1.8 4 8 2 -21\nO 7 1.8 9 125 5 101\nO 8 1.8 10 125 6 -101\nO 8 2.0 6 40 3 -35\nO 7 2.0 5 40 4 35", + "mbid": "mb-log-kvrh-01776", + "atom_sequences": "Na Na Na Na Na Na Co Co O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Co Co O O O O O O 5.79 5.95 6.4 64 89 85", + "crystal_text_llm": "5.8 5.9 6.4\n64 89 85\nNa\n0.44 0.26 0.74\nNa\n0.56 0.74 0.26\nNa\n0.94 0.23 0.55\nNa\n0.06 0.77 0.45\nNa\n0.14 0.77 0.98\nNa\n0.86 0.23 0.02\nCo\n0.64 0.81 0.69\nCo\n0.36 0.19 0.31\nO\n0.74 0.53 0.66\nO\n0.26 0.47 0.34\nO\n0.75 0.90 0.90\nO\n0.25 0.10 0.10\nO\n0.69 0.08 0.37\nO\n0.31 0.92 0.63", + "slices": "Na Na Na Na Na Na Co Co O O O O O O 0 13 o - o 0 11 o o + 0 9 o o o 0 10 o - o 0 8 o o o 1 9 o o o 1 11 o + o 1 8 o o o 1 10 o o - 1 12 o + o 2 12 o o o 2 10 o - o 2 8 o o o 2 13 + - o 2 9 + o o 3 8 - o o 3 12 - + o 3 9 o o o 3 11 o + o 3 13 o o o 4 10 - o o 4 9 o o + 4 13 o o o 4 11 o + + 5 10 o - - 5 12 o o o 5 8 o o - 5 11 + o o 6 13 o o o 6 8 o o o 6 12 o + o 6 10 o o o 7 11 o o o 7 13 o - o 7 9 o o o 7 12 o o o " + }, + { + "local_env": "I4/mmm\nDy (1a) [Si]12[Si]3[Ru]456[Ru]783[Dy]39%104[Ru]4%111[Ru@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Dy][Ru]12([Dy])([Si][Dy][Si]1)[Si][Dy][Si]2\nSi (2e) [Dy]1[Ru]234[Ru]561[Si]172[Ru]284[Dy@@]43[Si@@]37[Dy@@]75[Ru]612[Dy]8437", + "composition": "DyRu2Si2", + "cif_symmetrized": "data_Dy(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(SiRu)2\n_chemical_formula_sum 'Dy2 Si4 Ru4'\n_cell_volume 167.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Dy(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.63\n_cell_angle_alpha 111.85\n_cell_angle_beta 111.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(SiRu)2\n_chemical_formula_sum 'Dy1 Si2 Ru2'\n_cell_volume 83.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Dy\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-01778", + "atom_sequences": "Dy Si Si Ru Ru", + "atom_sequences_plusplus": "Dy Si Si Ru Ru 4.19 4.19 5.63 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 90\nDy\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Dy Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/m\nGa (1a) [Ti]12[Ti]3[Ga]4[Ga]5[Ga]1[Ti]1[Ti]4[Ti@@]46[Ga]([Ti]2[Ti]3[Ga]54)[Ti]16\nGa (1d) [Ga]1[Ti]23[Ga][Ti]451[Ga][Ti]16([Ga]4)[Ga]5[Ti]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nGa (4j) [Ga]1[Ti]2[Ga][Ti@@]34[Ti@]52[Ga]2[Ti@@]67[Ti]1[Ga][Ti]7([Ga]56)([Ga]3)[Ga]42\nTi (4k) [Ga][Ti]123[Ga]4[Ti][Ga]1[Ga]1[Ga]5[Ga]2[Ti]25[Ga]3[Ga]2[Ga]4[Ti]1", + "composition": "Ga6Ti4", + "cif_symmetrized": "data_Ti2Ga3\n_symmetry_space_group_name_H-M P4/m\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 83\n_chemical_formula_structural Ti2Ga3\n_chemical_formula_sum 'Ti4 Ga6'\n_cell_volume 158.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.13 0.7 0.5 1.0\n Ga Ga1 4 0.18 0.4 0.0 1.0\n Ga Ga2 1 0.0 0.0 0.0 1.0\n Ga Ga3 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti2Ga3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 6.29\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Ga3\n_chemical_formula_sum 'Ti4 Ga6'\n_cell_volume 158.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.7 0.87 1.0\n Ti Ti1 1 0.5 0.13 0.7 1.0\n Ti Ti2 1 0.5 0.87 0.3 1.0\n Ti Ti3 1 0.5 0.3 0.13 1.0\n Ga Ga4 1 0.0 0.4 0.82 1.0\n Ga Ga5 1 0.0 0.82 0.6 1.0\n Ga Ga6 1 0.0 0.6 0.18 1.0\n Ga Ga7 1 0.0 0.18 0.4 1.0\n Ga Ga8 1 0.5 0.5 0.5 1.0\n Ga Ga9 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nTi 1 3.8 2 90\nTi 2 3.8 3 45 1 -180\nGa 2 2.7 1 48 4 -96\nGa 1 2.7 3 48 5 -50\nGa 3 2.7 4 48 6 -50\nGa 4 2.7 2 48 5 -49\nGa 1 2.7 2 45 3 0\nGa 8 2.7 4 64 7 105", + "mbid": "mb-log-kvrh-01779", + "atom_sequences": "Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga 4.01 6.29 6.29 90 90 90", + "crystal_text_llm": "4.0 6.3 6.3\n90 90 90\nTi\n0.50 0.70 0.87\nTi\n0.50 0.13 0.70\nTi\n0.50 0.87 0.30\nTi\n0.50 0.30 0.13\nGa\n0.00 0.40 0.82\nGa\n0.00 0.82 0.60\nGa\n0.00 0.60 0.18\nGa\n0.00 0.18 0.40\nGa\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga 0 4 o o o 0 4 + o o 0 6 o o + 0 6 + o + 0 5 o o o 0 5 + o o 0 9 o + + 0 9 + + + 0 8 o o o 0 3 o o + 0 1 o + o 0 2 o o + 1 5 o - o 1 5 + - o 1 9 o o + 1 9 + o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 2 o - o 1 8 o o o 1 3 o o + 2 6 o o o 2 6 + o o 2 5 o o o 2 5 + o o 2 9 o + o 2 9 + + o 2 7 o + o 2 7 + + o 2 8 o o o 2 3 o + o 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 4 o o - 3 4 + o - 3 6 o o o 3 6 + o o 3 8 o o o 4 8 - o o 4 8 o o o 4 7 o o o 4 9 o o + 4 5 o o o 4 6 o o + 5 8 - o o 5 8 o o o 5 6 o o o 5 7 o + o 5 9 o + + 6 8 - o o 6 8 o o o 6 7 o o o 6 9 o + o 7 8 - o o 7 8 o o o 7 9 o o o " + }, + { + "local_env": "P-3m1\nP (1a) [U]1[N][U]2[N][U]([N]1)P132[U]2[N][U]3[N][U]1[N]2\nU (2d) [N][U]([P])([P])([N])([N])[N].[P]\nN (2d) [U]1[N][U]23[N]1([U][N]3)[U][N]2", + "composition": "N2PU2", + "cif_symmetrized": "data_U2PN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural U2PN2\n_chemical_formula_sum 'U2 P1 N2'\n_cell_volume 81.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.28 1.0\n P P1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_U2PN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2PN2\n_chemical_formula_sum 'U2 P1 N2'\n_cell_volume 81.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.67 0.33 0.72 1.0\n U U4 1 0.33 0.67 0.28 1.0\n P P2 1 0.0 0.0 0.0 1.0\n N N0 1 0.33 0.67 0.63 1.0\n N N1 1 0.67 0.33 0.37 1.0\n", + "zmatrix": "U\nU 1 3.6\nP 2 2.9 1 106\nN 1 2.3 2 37 3 -136\nN 2 2.3 1 37 4 180", + "mbid": "mb-log-kvrh-01790", + "atom_sequences": "U U P N N", + "atom_sequences_plusplus": "U U P N N 3.8 3.8 6.54 90 90 120", + "crystal_text_llm": "3.8 3.8 6.5\n90 90 119\nU\n0.67 0.33 0.72\nU\n0.33 0.67 0.28\nP\n0.00 0.00 0.00\nN\n0.33 0.67 0.63\nN\n0.67 0.33 0.37", + "slices": "U U P N N 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o " + }, + { + "local_env": "P6_3/mmc\nB (2a) [Rh]12[Rh]3[B@@]45[Rh@]62[Rh]2[B@]71[Rh@@]3([B@]467)[Rh]52\nRh (2c) [B]1[B][Rh]231([B][B]3)[B][B]2", + "composition": "B2Rh2", + "cif_symmetrized": "data_BRh\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BRh\n_chemical_formula_sum 'B2 Rh2'\n_cell_volume 41.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.0 0.0 0.0 1.0\n Rh Rh1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_BRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BRh\n_chemical_formula_sum 'B2 Rh2'\n_cell_volume 41.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.5 0.5 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 1 0.17 0.83 0.75 1.0\n Rh Rh3 1 0.83 0.17 0.25 1.0\n", + "zmatrix": "B\nB 1 2.1\nRh 2 2.2 1 118\nRh 1 2.2 2 62 3 -180", + "mbid": "mb-log-kvrh-01802", + "atom_sequences": "B B Rh Rh", + "atom_sequences_plusplus": "B B Rh Rh 3.38 3.38 4.19 90 90 120", + "crystal_text_llm": "3.4 3.4 4.2\n90 90 120\nB\n0.50 0.50 0.00\nB\n0.50 0.50 0.50\nRh\n0.17 0.83 0.75\nRh\n0.83 0.17 0.25", + "slices": "B B Rh Rh 0 2 o - - 0 2 o o - 0 2 + o - 0 3 - o o 0 3 o o o 0 3 o + o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 2 o - o 1 2 o o o 1 2 + o o " + }, + { + "local_env": "C2/c\nEr (2e) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1O[Er]O[Nb]O[Er]O1\nO (4f) [Nb]O[Er].[Er]", + "composition": "Er2Nb2O8", + "cif_symmetrized": "data_ErNbO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.12\n_cell_length_b 11.03\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 132.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural ErNbO4\n_chemical_formula_sum 'Er4 Nb4 O16'\n_cell_volume 299.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.37 0.75 1.0\n Nb Nb1 4 0.0 0.11 0.25 1.0\n O O2 8 0.16 0.21 0.16 1.0\n O O3 8 0.25 0.47 0.29 1.0\n", + "cif_p1": "data_ErNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.3\n_cell_length_c 6.57\n_cell_angle_alpha 112.16\n_cell_angle_beta 111.32\n_cell_angle_gamma 93.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErNbO4\n_chemical_formula_sum 'Er2 Nb2 O8'\n_cell_volume 149.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er10 1 0.38 0.63 0.76 1.0\n Er Er11 1 0.62 0.37 0.24 1.0\n Nb Nb8 1 0.86 0.11 0.72 1.0\n Nb Nb9 1 0.14 0.89 0.28 1.0\n O O0 1 0.99 0.78 0.56 1.0\n O O1 1 0.58 0.28 0.56 1.0\n O O2 1 0.01 0.22 0.44 1.0\n O O3 1 0.42 0.72 0.44 1.0\n O O4 1 0.21 0.37 0.92 1.0\n O O5 1 0.71 0.05 0.92 1.0\n O O6 1 0.79 0.63 0.08 1.0\n O O7 1 0.29 0.95 0.08 1.0\n", + "zmatrix": "Er\nEr 1 3.8\nNb 2 3.7 1 61\nNb 1 3.7 2 61 3 180\nO 2 2.4 1 74 3 -89\nO 3 1.9 1 29 2 -23\nO 1 2.4 6 69 2 92\nO 4 1.9 2 29 1 23\nO 1 2.3 7 71 6 -104\nO 3 1.9 6 101 9 9\nO 2 2.3 5 71 8 104\nO 4 1.9 8 101 11 -9", + "mbid": "mb-log-kvrh-01811", + "atom_sequences": "Er Er Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Er Er Nb Nb O O O O O O O O 5.13 5.3 6.57 112 111 93", + "crystal_text_llm": "5.1 5.3 6.6\n112 111 93\nEr\n0.38 0.63 0.76\nEr\n0.62 0.37 0.24\nNb\n0.86 0.11 0.72\nNb\n0.14 0.89 0.28\nO\n0.99 0.78 0.56\nO\n0.58 0.28 0.56\nO\n0.01 0.22 0.44\nO\n0.42 0.72 0.44\nO\n0.21 0.37 0.92\nO\n0.71 0.05 0.92\nO\n0.79 0.63 0.08\nO\n0.29 0.95 0.08", + "slices": "Er Er Nb Nb O O O O O O O O 0 6 o o o 0 8 o o o 0 4 - o o 0 11 o o + 0 5 o o o 0 10 o o + 0 9 o + o 0 7 o o o 1 5 o o o 1 11 o - o 1 8 o o - 1 7 o o o 1 9 o o - 1 6 + o o 1 10 o o o 1 4 o o o 2 9 o o o 2 5 o o o 2 4 o - o 2 8 + o o 2 6 + o o 2 7 o - o 3 10 - o o 3 6 o + o 3 7 o o o 3 11 o o o 3 4 - o o 3 5 o + o 4 7 o o o 4 7 + o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "Cmcm\nCa (2c) [Ag]1[Ca][Ag]23[Ca][Ag][Ag]1[Ca][Ag]([Ag][Ca]2)[Ag][Ca]3\nAg (2c) [Ca][Ag]12[Ca][Ag]342([Ca]1)[Ca][Ag]4([Ca]3)[Ca].[Ca]", + "composition": "Ag2Ca2", + "cif_symmetrized": "data_CaAg\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.11\n_cell_length_b 11.36\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaAg\n_chemical_formula_sum 'Ca4 Ag4'\n_cell_volume 219.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.14 0.25 1.0\n Ag Ag1 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_CaAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.71\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAg\n_chemical_formula_sum 'Ca2 Ag2'\n_cell_volume 109.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.86 0.25 0.72 1.0\n Ca Ca1 1 0.14 0.75 0.28 1.0\n Ag Ag2 1 0.57 0.25 0.15 1.0\n Ag Ag3 1 0.43 0.75 0.85 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nAg 2 3.2 1 52\nAg 1 3.2 2 52 3 -180", + "mbid": "mb-log-kvrh-01814", + "atom_sequences": "Ca Ca Ag Ag", + "atom_sequences_plusplus": "Ca Ca Ag Ag 4.11 4.71 6.04 90 109 90", + "crystal_text_llm": "4.1 4.7 6.0\n90 109 90\nCa\n0.86 0.25 0.72\nCa\n0.14 0.75 0.28\nAg\n0.57 0.25 0.15\nAg\n0.43 0.75 0.85", + "slices": "Ca Ca Ag Ag 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o - - 2 3 o o - " + }, + { + "local_env": "I4/mmm\nTi (1a) [Ga][Ti]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nGa (1b) [Ti]1[Ga]2[Ga]1[Ga]1[Ga]2[Ti]2[Ga]3[Ti]1[Ga]1[Ga]2[Ga]2[Ti]3[Ga]12\nGa (2d) [Ga]1[Ti@]23[Ga][Ti@@]4([Ga]2)[Ga]2[Ti@@]51[Ga][Ti@]1([Ga]3[Ga]2[Ga]41)[Ga]5", + "composition": "Ga3Ti", + "cif_symmetrized": "data_TiGa3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TiGa3\n_chemical_formula_sum 'Ti2 Ga6'\n_cell_volume 127.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n Ga Ga2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 5.17\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGa3\n_chemical_formula_sum 'Ti1 Ga3'\n_cell_volume 63.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.25 0.75 0.5 1.0\n Ga Ga2 1 0.75 0.25 0.5 1.0\n Ga Ga3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ti\nGa 1 2.9\nGa 2 2.7 1 62\nGa 1 2.7 2 62 3 -74", + "mbid": "mb-log-kvrh-01819", + "atom_sequences": "Ti Ga Ga Ga", + "atom_sequences_plusplus": "Ti Ga Ga Ga 3.81 3.81 5.17 111 111 90", + "crystal_text_llm": "3.8 3.8 5.2\n111 111 90\nTi\n0.00 0.00 0.00\nGa\n0.25 0.75 0.50\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00", + "slices": "Ti Ga Ga Ga 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o o + 1 3 o + + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P4/nmm\nF (2a) S1[La]2[La]1S2.F[La]1(F)S[La](S1)(F)(F)F\nLa (2c) F[La]([S])([S])([S])([S])([S])(F)(F)F\nS (2c) F[La]1S[La]234[S]1([La]S2)([La](S3)F)[La](S4)(F)F", + "composition": "F2La2S2", + "cif_symmetrized": "data_LaSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaSF\n_chemical_formula_sum 'La2 S2 F2'\n_cell_volume 115.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.35 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSF\n_chemical_formula_sum 'La2 S2 F2'\n_cell_volume 115.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.75 0.75 0.77 1.0\n La La5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.65 1.0\n S S3 1 0.75 0.75 0.35 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "La\nLa 1 4.7\nS 2 2.9 1 37\nS 1 2.9 2 37 3 180\nF 2 2.6 4 69 3 144\nF 2 2.6 5 67 4 -76", + "mbid": "mb-log-kvrh-01824", + "atom_sequences": "La La S S F F", + "atom_sequences_plusplus": "La La S S F F 4.05 4.05 7.02 90 90 90", + "crystal_text_llm": "4.1 4.1 7.0\n90 90 90\nLa\n0.75 0.75 0.77\nLa\n0.25 0.25 0.23\nS\n0.25 0.25 0.65\nS\n0.75 0.75 0.35\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "La La S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "C2/m\nN (2i) [Ca]N([Mo])[Ca]\nN (2i) [Ca][N]12[Mo][N][Mo]2[N][Mo]1\nCa (2i) [N][Ca][N].[N].[N].[N].[N]\nMo (2i) [N][Mo]([N])([N])([N])[N]\nN (2i) [N][N]", + "composition": "Ca2Mo2N6", + "cif_symmetrized": "data_CaMoN3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.49\n_cell_length_b 3.71\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CaMoN3\n_chemical_formula_sum 'Ca4 Mo4 N12'\n_cell_volume 287.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.12 0.5 0.33 1.0\n Mo Mo1 4 0.15 0.0 0.86 1.0\n N N2 4 0.0 0.0 0.11 1.0\n N N3 4 0.16 0.0 0.58 1.0\n N N4 4 0.18 0.5 0.99 1.0\n", + "cif_p1": "data_CaMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 6.42\n_cell_length_c 6.51\n_cell_angle_alpha 104.3\n_cell_angle_beta 106.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMoN3\n_chemical_formula_sum 'Ca2 Mo2 N6'\n_cell_volume 143.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.62 0.33 0.25 1.0\n Ca Ca1 1 0.38 0.67 0.75 1.0\n Mo Mo2 1 0.85 0.14 0.7 1.0\n Mo Mo3 1 0.15 0.86 0.3 1.0\n N N4 1 0.32 0.01 0.64 1.0\n N N5 1 0.16 0.58 0.31 1.0\n N N6 1 1.0 0.89 1.0 1.0\n N N7 1 0.0 0.11 0.0 1.0\n N N8 1 0.68 0.99 0.36 1.0\n N N9 1 0.84 0.42 0.69 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nMo 1 3.3 2 64\nMo 2 3.3 1 64 3 180\nN 3 2.0 1 95 2 81\nN 4 1.8 1 30 2 -59\nN 2 2.6 6 123 4 -59\nN 1 2.6 6 78 5 75\nN 4 2.0 6 112 2 79\nN 3 1.8 2 30 1 59", + "mbid": "mb-log-kvrh-01834", + "atom_sequences": "Ca Ca Mo Mo N N N N N N", + "atom_sequences_plusplus": "Ca Ca Mo Mo N N N N N N 3.71 6.42 6.51 104 106 90", + "crystal_text_llm": "3.7 6.4 6.5\n104 106 90\nCa\n0.62 0.33 0.25\nCa\n0.38 0.67 0.75\nMo\n0.85 0.14 0.70\nMo\n0.15 0.86 0.30\nN\n0.32 0.01 0.64\nN\n0.16 0.58 0.31\nN\n1.00 0.89 1.00\nN\n0.00 0.11 0.00\nN\n0.68 0.99 0.36\nN\n0.84 0.42 0.69", + "slices": "Ca Ca Mo Mo N N N N N N 0 7 o o o 0 7 + o o 0 5 o o o 0 5 + o o 0 8 o - o 0 9 o o o 1 5 o o o 1 9 - o o 1 9 o o o 1 4 o + o 1 6 - o o 1 6 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 9 o o o 2 7 + o + 3 6 - o - 3 8 - o o 3 8 o o o 3 5 o o o 3 4 o + o 6 7 + + + " + }, + { + "local_env": "Pna2_1\nN (4a) [Ca][N]([Sn])([Sn])[Ca]\nN (4a) [Ca][N]([Sn])([Sn])[Ca]\nCa (4a) [N][Ca][N].[N].[N].[N]\nSn (4a) [N][Sn]([N])([N])[N]", + "composition": "Ca4N8Sn4", + "cif_symmetrized": "data_CaSnN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 6.19\n_cell_length_b 7.7\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural CaSnN2\n_chemical_formula_sum 'Ca4 Sn4 N8'\n_cell_volume 271.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.08 0.62 0.98 1.0\n Sn Sn1 4 0.07 0.13 0.99 1.0\n N N2 4 0.05 0.1 0.36 1.0\n N N3 4 0.1 0.65 0.4 1.0\n", + "cif_p1": "data_CaSnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19\n_cell_length_b 7.7\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnN2\n_chemical_formula_sum 'Ca4 Sn4 N8'\n_cell_volume 271.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.58 0.88 0.98 1.0\n Ca Ca1 1 0.42 0.12 0.48 1.0\n Ca Ca2 1 0.92 0.38 0.48 1.0\n Ca Ca3 1 0.08 0.62 0.98 1.0\n Sn Sn4 1 0.57 0.37 0.99 1.0\n Sn Sn5 1 0.43 0.63 0.49 1.0\n Sn Sn6 1 0.93 0.87 0.49 1.0\n Sn Sn7 1 0.07 0.13 0.99 1.0\n N N8 1 0.55 0.4 0.36 1.0\n N N9 1 0.45 0.6 0.86 1.0\n N N10 1 0.95 0.9 0.86 1.0\n N N11 1 0.05 0.1 0.36 1.0\n N N12 1 0.6 0.85 0.4 1.0\n N N13 1 0.4 0.15 0.9 1.0\n N N14 1 0.9 0.35 0.9 1.0\n N N15 1 0.1 0.65 0.4 1.0\n", + "zmatrix": "Ca\nCa 1 6.6\nCa 2 3.7 1 52\nCa 1 3.7 2 52 3 -180\nSn 4 3.6 3 31 2 85\nSn 4 3.5 1 59 5 -69\nSn 1 3.5 6 63 3 56\nSn 2 3.6 5 60 4 -58\nN 6 2.1 3 39 2 -33\nN 5 2.1 6 32 4 -42\nN 7 2.1 1 41 10 -124\nN 2 2.4 8 71 9 -101\nN 6 2.1 7 31 1 96\nN 5 2.1 8 31 2 -40\nN 5 2.1 3 40 10 -127\nN 6 2.1 4 66 10 178", + "mbid": "mb-log-kvrh-01860", + "atom_sequences": "Ca Ca Ca Ca Sn Sn Sn Sn N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Sn Sn Sn Sn N N N N N N N N 6.19 7.7 5.69 90 90 90", + "crystal_text_llm": "6.2 7.7 5.7\n90 90 90\nCa\n0.58 0.88 0.98\nCa\n0.42 0.12 0.48\nCa\n0.92 0.38 0.48\nCa\n0.08 0.62 0.98\nSn\n0.57 0.37 0.99\nSn\n0.43 0.63 0.49\nSn\n0.93 0.87 0.49\nSn\n0.07 0.13 0.99\nN\n0.55 0.40 0.36\nN\n0.45 0.60 0.86\nN\n0.95 0.90 0.86\nN\n0.05 0.10 0.36\nN\n0.60 0.85 0.40\nN\n0.40 0.15 0.90\nN\n0.90 0.35 0.90\nN\n0.10 0.65 0.40", + "slices": "Ca Ca Ca Ca Sn Sn Sn Sn N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o + 0 10 o o o 1 11 o o o 1 13 o o o 1 12 o - o 1 8 o o o 2 14 o o o 2 8 o o o 2 11 + o o 2 15 + o o 3 14 - o o 3 10 - o o 3 9 o o o 3 15 o o + 4 13 o o o 4 9 o o o 4 8 o o + 4 14 o o o 5 15 o o o 5 8 o o o 5 9 o o o 5 12 o o o 6 12 o o o 6 15 + o o 6 11 + + o 6 10 o o o 7 10 - - o 7 11 o o + 7 14 - o o 7 13 o o o " + }, + { + "local_env": "Pm-3m\nSc (1a) [Rh@@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Sc]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh@@]123[Rh@@]45[Sc@@]62[Rh]278[Sc]9%105[Rh@]54[Rh@]41[Sc]1%113[Rh]362[Rh]261[Sc]54([Rh]79%1132)[Rh@@]8%106", + "composition": "Rh3Sc", + "cif_symmetrized": "data_ScRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScRh3\n_chemical_formula_sum 'Sc1 Rh3'\n_cell_volume 61.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRh3\n_chemical_formula_sum 'Sc1 Rh3'\n_cell_volume 61.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nRh 1 2.8\nRh 1 2.8 2 60\nRh 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-01862", + "atom_sequences": "Sc Rh Rh Rh", + "atom_sequences_plusplus": "Sc Rh Rh Rh 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "Sc Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "I-4\nHg (1a) I[Hg](I)(I)I\nAg (1b) I[Ag](I)(I)I\nAg (1d) I[Ag](I)(I)I\nI (4g) [Ag]I.[Ag].[Hg]", + "composition": "Ag2HgI4", + "cif_symmetrized": "data_Ag2HgI4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 13.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Ag2HgI4\n_chemical_formula_sum 'Ag4 Hg2 I8'\n_cell_volume 562.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.0 0.0 0.5 1.0\n Ag Ag1 2 0.0 0.5 0.75 1.0\n Hg Hg2 2 0.0 0.0 0.0 1.0\n I I3 8 0.24 0.74 0.37 1.0\n", + "cif_p1": "data_Ag2HgI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 8.04\n_cell_angle_alpha 113.98\n_cell_angle_beta 113.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2HgI4\n_chemical_formula_sum 'Ag2 Hg1 I4'\n_cell_volume 281.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.25 0.75 0.5 1.0\n Ag Ag1 1 0.5 0.5 0.0 1.0\n Hg Hg6 1 0.0 0.0 0.0 1.0\n I I2 1 0.87 0.89 0.26 1.0\n I I3 1 0.11 0.61 0.74 1.0\n I I4 1 0.39 0.37 0.26 1.0\n I I5 1 0.63 0.13 0.74 1.0\n", + "zmatrix": "Ag\nAg 1 4.6\nHg 2 4.6 1 60\nI 2 2.9 1 88 3 -162\nI 1 2.9 3 88 2 -162\nI 1 2.9 2 36 3 38\nI 6 4.5 5 61 1 144", + "mbid": "mb-log-kvrh-01864", + "atom_sequences": "Ag Ag Hg I I I I", + "atom_sequences_plusplus": "Ag Ag Hg I I I I 6.54 6.54 8.04 113 113 90", + "crystal_text_llm": "6.5 6.5 8.0\n113 113 90\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00\nI\n0.87 0.89 0.26\nI\n0.11 0.61 0.74\nI\n0.39 0.37 0.26\nI\n0.63 0.13 0.74", + "slices": "Ag Ag Hg I I I I 0 4 o o o 0 3 - o o 0 5 o o o 0 6 o + o 1 5 o o o 1 4 o o - 1 6 o o - 1 3 o o o 2 3 - - o 2 6 - o - 2 4 o - - 2 5 o o o " + }, + { + "local_env": "I222\nBa (1a) [S][Ba][S].[S].[S].[S].[S].[S].[S]\nSn (1c) [S][Sn]([S])([S])[S]\nAg (2j) [S][Ag]([S])([S])[S].[Ag]\nS (4k) [Ag][S]([Ba])([Ba])([Sn])[Ag]", + "composition": "Ag2BaS4Sn", + "cif_symmetrized": "data_BaAg2SnS4\n_symmetry_space_group_name_H-M I222\n_cell_length_a 6.9\n_cell_length_b 7.23\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 23\n_chemical_formula_structural BaAg2SnS4\n_chemical_formula_sum 'Ba2 Ag4 Sn2 S8'\n_cell_volume 416.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z+1/2'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.2 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n S S3 8 0.2 0.19 0.33 1.0\n", + "cif_p1": "data_BaAg2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 6.51\n_cell_angle_alpha 100.31\n_cell_angle_beta 112.56\n_cell_angle_gamma 115.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAg2SnS4\n_chemical_formula_sum 'Ba1 Ag2 Sn1 S4'\n_cell_volume 208.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.2 0.7 1.0\n Ag Ag2 1 0.5 0.8 0.3 1.0\n Sn Sn3 1 0.0 0.5 0.5 1.0\n S S4 1 0.01 0.53 0.14 1.0\n S S5 1 0.99 0.13 0.52 1.0\n S S6 1 0.4 0.87 0.86 1.0\n S S7 1 0.6 0.47 0.48 1.0\n", + "zmatrix": "Ba\nAg 1 4.0\nAg 1 4.3 2 76\nSn 3 3.8 1 62 2 -69\nS 4 2.4 3 39 1 -65\nS 2 4.0 1 89 3 -92\nS 4 2.4 3 75 5 -152\nS 2 2.5 3 20 1 89", + "mbid": "mb-log-kvrh-01877", + "atom_sequences": "Ba Ag Ag Sn S S S S", + "atom_sequences_plusplus": "Ba Ag Ag Sn S S S S 6.51 6.51 6.51 100 112 115", + "crystal_text_llm": "6.5 6.5 6.5\n100 112 115\nBa\n0.00 0.00 0.00\nAg\n0.50 0.20 0.70\nAg\n0.50 0.80 0.30\nSn\n0.00 0.50 0.50\nS\n0.01 0.53 0.14\nS\n0.99 0.13 0.52\nS\n0.40 0.87 0.86\nS\n0.60 0.47 0.48", + "slices": "Ba Ag Ag Sn S S S S 0 7 - - - 0 7 o o o 0 2 - - - 0 2 o - o 0 6 - - - 0 6 o - - 0 5 - o - 0 5 - o o 0 1 - o - 0 1 o o o 0 4 o o o 0 4 o - o 1 5 - o o 1 7 o o o 1 6 o - o 1 4 + o + 2 4 o o o 2 6 o o - 2 7 o o o 2 5 o + o 3 7 - o o 3 4 o o o 3 5 - o o 3 6 o o o " + }, + { + "local_env": "Pnma\nNi (4c) [Al]1[Al]234[Al]561[Al@@]13[Al@]37[Al@]82[Ni]2453[Al@@]6([Al]82)[Al]17\nAl (4c) [Al]1[Al]2[Al@]34[Ni]562[Al]274([Ni]1[Al]3)[Al]135[Al]462[Ni]71([Al]3)[Al]4\nAl (8d) [Al]1[Al]2[Ni]345[Al]6782[Ni]291[Al][Al@]62[Al]3[Al@]15[Al]4[Ni]281[Al@@]79[Al]2", + "composition": "Al12Ni4", + "cif_symmetrized": "data_Al3Ni\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.56\n_cell_length_b 7.29\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Al3Ni\n_chemical_formula_sum 'Al12 Ni4'\n_cell_volume 229.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.17 0.05 0.36 1.0\n Al Al1 4 0.01 0.25 0.92 1.0\n Ni Ni2 4 0.13 0.75 0.56 1.0\n", + "cif_p1": "data_Al3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 6.56\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3Ni\n_chemical_formula_sum 'Al12 Ni4'\n_cell_volume 229.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.92 0.01 0.25 1.0\n Al Al1 1 0.36 0.17 0.45 1.0\n Al Al2 1 0.36 0.17 0.05 1.0\n Al Al3 1 0.86 0.33 0.55 1.0\n Al Al4 1 0.14 0.67 0.45 1.0\n Al Al5 1 0.64 0.83 0.95 1.0\n Al Al6 1 0.14 0.67 0.05 1.0\n Al Al7 1 0.64 0.83 0.55 1.0\n Al Al8 1 0.86 0.33 0.95 1.0\n Al Al9 1 0.58 0.51 0.25 1.0\n Al Al10 1 0.08 0.99 0.75 1.0\n Al Al11 1 0.42 0.49 0.75 1.0\n Ni Ni12 1 0.44 0.87 0.25 1.0\n Ni Ni13 1 0.06 0.37 0.25 1.0\n Ni Ni14 1 0.56 0.13 0.75 1.0\n Ni Ni15 1 0.94 0.63 0.75 1.0\n", + "zmatrix": "Al\nAl 1 3.2\nAl 2 2.9 1 64\nAl 2 2.7 1 62 3 -130\nAl 2 3.4 4 85 3 -88\nAl 4 4.5 5 62 2 -136\nAl 5 2.9 3 50 2 180\nAl 5 2.7 6 37 4 -68\nAl 4 2.9 6 50 8 180\nAl 5 2.8 7 59 2 45\nAl 5 3.1 8 67 6 46\nAl 4 2.8 9 59 8 -45\nNi 8 2.4 5 56 7 18\nNi 2 2.4 3 54 5 30\nNi 2 2.4 4 56 9 -18\nNi 6 2.4 8 54 9 30", + "mbid": "mb-log-kvrh-01885", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni 4.81 6.56 7.29 90 90 90", + "crystal_text_llm": "4.8 6.6 7.3\n90 90 90\nAl\n0.92 0.01 0.25\nAl\n0.36 0.17 0.45\nAl\n0.36 0.17 0.05\nAl\n0.86 0.33 0.55\nAl\n0.14 0.67 0.45\nAl\n0.64 0.83 0.95\nAl\n0.14 0.67 0.05\nAl\n0.64 0.83 0.55\nAl\n0.86 0.33 0.95\nAl\n0.58 0.51 0.25\nAl\n0.08 0.99 0.75\nAl\n0.42 0.49 0.75\nNi\n0.44 0.87 0.25\nNi\n0.06 0.37 0.25\nNi\n0.56 0.13 0.75\nNi\n0.94 0.63 0.75", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni 0 5 o - - 0 12 o - o 0 12 + - o 0 7 o - o 0 8 o o - 0 3 o o o 0 6 + - o 0 4 + - o 0 2 + o o 0 13 + o o 0 1 + o o 1 10 o - o 1 13 o o o 1 3 - o o 1 3 o o o 1 12 o - o 1 14 o o o 1 7 o - o 1 9 o o o 1 2 o o o 1 11 o o o 2 10 o - - 2 8 - o - 2 8 o o - 2 13 o o o 2 14 o o - 2 5 o - - 2 12 o - o 2 11 o o - 2 9 o o o 3 14 o o o 3 9 o o o 3 11 o o o 3 10 + - o 3 13 + o o 3 4 + o o 3 15 o o o 3 8 o o o 4 13 o o o 4 15 - o o 4 10 o o o 4 7 - o o 4 7 o o o 4 9 o o o 4 11 o o o 4 12 o o o 4 6 o o o 5 11 o o o 5 9 o o + 5 6 o o + 5 6 + o + 5 14 o + o 5 12 o o + 5 15 o o o 5 10 + o o 5 7 o o o 6 15 - o - 6 8 - o - 6 13 o o o 6 10 o o - 6 11 o o - 6 9 o o o 6 12 o o o 7 9 o o o 7 11 o o o 7 12 o o o 7 14 o + o 7 15 o o o 7 10 + o o 8 14 o o o 8 11 o o o 8 9 o o + 8 10 + - o 8 15 o o o 8 13 + o + 9 13 o o o 9 13 + o o 9 12 o o o 10 15 - o o 10 14 - + o 10 14 o + o 11 15 - o o 11 15 o o o 11 14 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Lu][Si]12([Lu])([Lu])[Ni][Lu]3[Si@@]42[Lu]2[Si]1[Lu@@]342\nNi (2c) [Lu][Si]123[Lu@]45[Lu]673[Lu@]31[Si][Ni]2([Si]4)([Si]56)[Si]73\nSi (2c) [Si]1[Ni]234[Si][Ni]567[Si]84[Ni]1([Si][Ni]8([Lu]2)([Lu]3)[Si]7)([Lu]5)[Lu]6\nLu (2c) [Si]1[Ni]2[Si][Ni]3=[Si][Ni]4=[Si]5[Lu@]6([Si]2[Si][Si]6[Ni]1[Si]4)[Si]3=[Si]5", + "composition": "Lu2Ni2Si4", + "cif_symmetrized": "data_LuSi2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.9\n_cell_length_b 16.51\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LuSi2Ni\n_chemical_formula_sum 'Lu4 Si8 Ni4'\n_cell_volume 250.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.1 0.75 1.0\n Si Si1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.46 0.75 1.0\n Ni Ni3 4 0.0 0.33 0.75 1.0\n", + "cif_p1": "data_LuSi2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.48\n_cell_length_b 8.48\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 26.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuSi2Ni\n_chemical_formula_sum 'Lu2 Si4 Ni2'\n_cell_volume 125.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.1 0.1 0.25 1.0\n Lu Lu1 1 0.9 0.9 0.75 1.0\n Si Si2 1 0.46 0.46 0.25 1.0\n Si Si3 1 0.54 0.54 0.75 1.0\n Si Si4 1 0.75 0.75 0.25 1.0\n Si Si5 1 0.25 0.25 0.75 1.0\n Ni Ni6 1 0.33 0.33 0.25 1.0\n Ni Ni7 1 0.67 0.67 0.75 1.0\n", + "zmatrix": "Lu\nLu 1 13.2\nSi 1 5.9 2 8\nSi 3 2.3 2 41 1 0\nSi 2 3.1 4 39 3 0\nSi 1 3.1 3 39 4 0\nNi 3 2.2 6 29 1 0\nNi 4 2.2 5 29 2 0", + "mbid": "mb-log-kvrh-01886", + "atom_sequences": "Lu Lu Si Si Si Si Ni Ni", + "atom_sequences_plusplus": "Lu Lu Si Si Si Si Ni Ni 8.48 8.48 3.89 90 90 26", + "crystal_text_llm": "8.5 8.5 3.9\n90 90 26\nLu\n0.10 0.10 0.25\nLu\n0.90 0.90 0.75\nSi\n0.46 0.46 0.25\nSi\n0.54 0.54 0.75\nSi\n0.75 0.75 0.25\nSi\n0.25 0.25 0.75\nNi\n0.33 0.33 0.25\nNi\n0.67 0.67 0.75", + "slices": "Lu Lu Si Si Si Si Ni Ni 0 3 o - - 0 3 o - o 0 3 - o - 0 3 - o o 0 2 o - o 0 2 - o o 0 7 o - - 0 7 o - o 0 7 - o - 0 7 - o o 0 4 o - o 0 4 - o o 0 5 o o - 0 5 o o o 1 6 + o o 1 6 + o + 1 6 o + o 1 6 o + + 1 4 o o o 1 4 o o + 1 5 + o o 1 5 o + o 1 2 + o o 1 2 + o + 1 2 o + o 1 2 o + + 1 3 + o o 1 3 o + o 2 6 o o o 2 3 o o - 2 3 o o o 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o + - 4 5 o + o 4 5 + o - 4 5 + o o 4 6 + o o 4 6 o + o 5 7 o - o 5 7 - o o 5 6 o o o 5 6 o o + " + }, + { + "local_env": "Cc\nO (2a) [Fe]O[Fe]([Na])[Na].[Na][Na]\nO (2a) [Na]O[Fe].[Na][Na].[Na]\nO (2a) [Na][Fe]O[Fe].[Na][Na]\nFe (2a) [O][Fe]([O])([O])([O])[O]\nNa (2a) [O][Na].[O].[O].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O].[O]", + "composition": "Fe2Na4O6", + "cif_symmetrized": "data_Na2FeO3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 5.64\n_cell_length_b 10.2\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na8 Fe4 O12'\n_cell_volume 292.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.41 0.01 1.0\n Na Na1 4 0.01 0.25 0.5 1.0\n Fe Fe2 4 0.48 0.44 0.48 1.0\n O O3 4 0.19 0.05 0.75 1.0\n O O4 4 0.29 0.43 0.73 1.0\n O O5 4 0.33 0.29 0.33 1.0\n", + "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 5.29\n_cell_angle_alpha 82.26\n_cell_angle_beta 97.74\n_cell_angle_gamma 57.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.59 0.6 0.49 1.0\n Na Na1 1 0.25 0.26 0.5 1.0\n Na Na2 1 0.74 0.75 0.0 1.0\n Na Na3 1 0.4 0.41 0.99 1.0\n Fe Fe4 1 0.96 0.91 0.52 1.0\n Fe Fe5 1 0.09 0.04 0.02 1.0\n O O6 1 0.28 0.86 0.77 1.0\n O O7 1 0.14 0.72 0.27 1.0\n O O8 1 0.96 0.62 0.67 1.0\n O O9 1 0.76 0.15 0.75 1.0\n O O10 1 0.38 0.04 0.17 1.0\n O O11 1 0.85 0.24 0.25 1.0\n", + "zmatrix": "Na\nNa 1 3.5\nNa 1 3.0 2 122\nNa 2 3.0 1 60 3 -180\nFe 3 3.3 1 67 4 178\nFe 2 3.3 1 126 4 -176\nO 4 2.4 1 49 2 -121\nO 1 2.4 2 45 7 -77\nO 5 1.8 1 36 3 -129\nO 1 2.4 4 50 2 -69\nO 6 1.8 2 42 8 83\nO 1 2.5 3 59 10 -13", + "mbid": "mb-log-kvrh-01892", + "atom_sequences": "Na Na Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe Fe O O O O O O 5.83 5.83 5.29 82 97 57", + "crystal_text_llm": "5.8 5.8 5.3\n82 97 57\nNa\n0.59 0.60 0.49\nNa\n0.25 0.26 0.50\nNa\n0.74 0.75 0.00\nNa\n0.40 0.41 0.99\nFe\n0.96 0.91 0.52\nFe\n0.09 0.04 0.02\nO\n0.28 0.86 0.77\nO\n0.14 0.72 0.27\nO\n0.96 0.62 0.67\nO\n0.76 0.15 0.75\nO\n0.38 0.04 0.17\nO\n0.85 0.24 0.25", + "slices": "Na Na Na Na Fe Fe O O O O O O 0 9 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 10 o + o 0 8 o o o 1 11 - o o 1 6 o - o 1 8 - o o 1 10 o o o 1 9 o o o 1 7 o o o 2 11 o o o 2 6 o o - 2 10 o + o 2 8 o o - 2 7 + o o 2 9 o + - 3 10 o o + 3 8 - o o 3 7 o o + 3 9 o o o 3 11 o o + 3 6 o o o 4 8 o o o 4 9 o + o 4 7 + o o 4 6 + o o 4 11 o + o 5 7 o - o 5 9 - o - 5 11 - o o 5 6 o - - 5 10 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) O1[Zr]234[Ba][Zr]1([Ba]2)([Ba]3)[Ba]4\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nO (2e) [Zr]O[Ba]\nO (4g) O1[Zr]2[Ba][Zr]1[Ba]2", + "composition": "Ba3O7Zr2", + "cif_symmetrized": "data_Ba3Zr2O7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 22.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba3Zr2O7\n_chemical_formula_sum 'Ba6 Zr4 O14'\n_cell_volume 400.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.19 1.0\n Ba Ba1 2 0.0 0.0 0.0 1.0\n Zr Zr2 4 0.0 0.0 0.4 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 4 0.0 0.0 0.31 1.0\n O O5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ba3Zr2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 11.45\n_cell_length_c 4.26\n_cell_angle_alpha 79.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Zr2O7\n_chemical_formula_sum 'Ba3 Zr2 O7'\n_cell_volume 200.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.81 0.63 0.19 1.0\n Ba Ba2 1 0.19 0.37 0.81 1.0\n Zr Zr3 1 0.6 0.19 0.4 1.0\n Zr Zr4 1 0.4 0.81 0.6 1.0\n O O5 1 0.1 0.19 0.4 1.0\n O O6 1 0.5 0.0 0.5 1.0\n O O7 1 0.69 0.39 0.31 1.0\n O O8 1 0.4 0.81 0.1 1.0\n O O9 1 0.6 0.19 0.9 1.0\n O O10 1 0.31 0.61 0.69 1.0\n O O11 1 0.9 0.81 0.6 1.0\n", + "zmatrix": "Ba\nBa 1 7.6\nBa 2 4.1 1 51\nZr 3 3.6 1 36 2 -57\nZr 2 3.6 3 76 4 -180\nO 4 2.1 3 54 1 2\nO 4 2.2 6 89 1 -45\nO 4 2.1 2 0 3 -180\nO 5 2.1 2 54 8 -119\nO 4 2.1 3 54 7 -61\nO 5 2.1 3 0 2 180\nO 5 2.1 2 54 9 -122", + "mbid": "mb-log-kvrh-01907", + "atom_sequences": "Ba Ba Ba Zr Zr O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Zr Zr O O O O O O O 4.26 11.45 4.26 79 90 100", + "crystal_text_llm": "4.3 11.4 4.3\n79 90 100\nBa\n0.00 0.00 0.00\nBa\n0.81 0.63 0.19\nBa\n0.19 0.37 0.81\nZr\n0.60 0.19 0.40\nZr\n0.40 0.81 0.60\nO\n0.10 0.19 0.40\nO\n0.50 0.00 0.50\nO\n0.69 0.39 0.31\nO\n0.40 0.81 0.10\nO\n0.60 0.19 0.90\nO\n0.31 0.61 0.69\nO\n0.90 0.81 0.60", + "slices": "Ba Ba Ba Zr Zr O O O O O O O 0 11 - - - 0 11 - - o 0 8 - - o 0 8 o - o 0 9 - o - 0 9 o o - 0 6 - o - 0 6 - o o 0 6 o o - 0 6 o o o 0 5 o o - 0 5 o o o 1 10 o o - 1 10 o o o 1 10 + o - 1 10 + o o 1 11 o o - 1 11 o o o 1 8 o o o 1 8 + o o 1 7 o o o 2 9 - o o 2 9 o o o 2 7 - o o 2 7 - o + 2 7 o o o 2 7 o o + 2 10 o o o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 + o o 3 6 o o o 3 9 o o - 3 9 o o o 3 7 o o o 4 10 o o o 4 8 o o o 4 8 o o + 4 6 o + o 4 11 - o o 4 11 o o o " + }, + { + "local_env": "R-3\nNi (1a) F[Ni](F)(F)(F)(F)F\nNi (1b) F[Ni](F)(F)(F)(F)F\nF (6f) F[Ni].[Ni]", + "composition": "F6Ni2", + "cif_symmetrized": "data_NiF3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 13.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NiF3\n_chemical_formula_sum 'Ni6 F18'\n_cell_volume 271.8\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 -0.0 0.0 0.5 1.0\n Ni Ni1 3 0.0 0.0 0.0 1.0\n F F2 18 0.02 0.71 0.08 1.0\n", + "cif_p1": "data_NiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 55.97\n_cell_angle_beta 55.97\n_cell_angle_gamma 55.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF3\n_chemical_formula_sum 'Ni2 F6'\n_cell_volume 90.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni6 1 0.0 0.0 0.0 1.0\n Ni Ni7 1 0.5 0.5 0.5 1.0\n F F0 1 0.63 0.23 0.9 1.0\n F F1 1 0.9 0.63 0.23 1.0\n F F2 1 0.23 0.9 0.63 1.0\n F F3 1 0.37 0.77 0.1 1.0\n F F4 1 0.1 0.37 0.77 1.0\n F F5 1 0.77 0.1 0.37 1.0\n", + "zmatrix": "Ni\nNi 1 6.6\nF 2 2.0 1 125\nF 2 2.0 3 91 1 -135\nF 2 2.0 4 91 3 91\nF 2 2.0 4 89 5 89\nF 2 2.0 3 89 5 -89\nF 2 2.0 3 89 4 89", + "mbid": "mb-log-kvrh-01923", + "atom_sequences": "Ni Ni F F F F F F", + "atom_sequences_plusplus": "Ni Ni F F F F F F 5.21 5.21 5.21 55 55 55", + "crystal_text_llm": "5.2 5.2 5.2\n55 55 55\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nF\n0.63 0.23 0.90\nF\n0.90 0.63 0.23\nF\n0.23 0.90 0.63\nF\n0.37 0.77 0.10\nF\n0.10 0.37 0.77\nF\n0.77 0.10 0.37", + "slices": "Ni Ni F F F F F F 0 3 - - o 0 2 - o - 0 7 - o o 0 4 o - - 0 5 o - o 0 6 o o - 1 6 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 2 o o o 1 3 o o o " + }, + { + "local_env": "I-42m\nCd (1a) [Se][Cd]([Se])([Se])[Se]\nGe (1b) [Se][Ge]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Ge].[Cd]", + "composition": "CdCu2GeSe4", + "cif_symmetrized": "data_CdCu2GeSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural CdCu2GeSe4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 Se8'\n_cell_volume 382.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Ge Ge2 2 0.0 0.0 0.5 1.0\n Se Se3 8 0.23 0.23 0.36 1.0\n", + "cif_p1": "data_CdCu2GeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 6.97\n_cell_angle_alpha 114.74\n_cell_angle_beta 114.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCu2GeSe4\n_chemical_formula_sum 'Cd1 Cu2 Ge1 Se4'\n_cell_volume 191.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.75 0.25 0.5 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.5 0.5 0.0 1.0\n Se Se3 1 0.4 0.4 0.27 1.0\n Se Se4 1 0.6 0.13 0.73 1.0\n Se Se5 1 0.13 0.6 0.73 1.0\n Se Se6 1 0.87 0.87 0.27 1.0\n", + "zmatrix": "Cd\nCu 1 4.0\nCu 1 4.0 2 61\nGe 3 4.0 2 59 1 -73\nSe 3 2.4 2 32 4 30\nSe 2 2.4 5 106 1 -60\nSe 3 2.4 6 55 5 150\nSe 4 2.4 5 103 2 -66", + "mbid": "mb-log-kvrh-01926", + "atom_sequences": "Cd Cu Cu Ge Se Se Se Se", + "atom_sequences_plusplus": "Cd Cu Cu Ge Se Se Se Se 5.83 5.83 6.97 114 114 90", + "crystal_text_llm": "5.8 5.8 7.0\n114 114 89\nCd\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nGe\n0.50 0.50 0.00\nSe\n0.40 0.40 0.27\nSe\n0.60 0.13 0.73\nSe\n0.13 0.60 0.73\nSe\n0.87 0.87 0.27", + "slices": "Cd Cu Cu Ge Se Se Se Se 0 7 - - o 0 5 - o - 0 6 o - - 0 4 o o o 1 5 o o o 1 4 o o o 1 7 o - o 1 6 + o o 2 6 o o o 2 7 - o o 2 4 o o o 2 5 o + o 3 4 o o o 3 6 o o - 3 5 o o - 3 7 o o o " + }, + { + "local_env": "R3m\nBr (1a) [O]Br.[O].[O]\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3b) [O]Br", + "composition": "BrKO3", + "cif_symmetrized": "data_KBrO3\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 6.07\n_cell_length_b 6.07\n_cell_length_c 8.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural KBrO3\n_chemical_formula_sum 'K3 Br3 O9'\n_cell_volume 276.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.0 1.0\n Br Br1 3 0.0 0.0 0.5 1.0\n O O2 9 0.04 0.52 0.09 1.0\n", + "cif_p1": "data_KBrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 83.82\n_cell_angle_beta 83.82\n_cell_angle_gamma 83.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBrO3\n_chemical_formula_sum 'K1 Br1 O3'\n_cell_volume 92.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K3 1 0.0 0.0 0.0 1.0\n Br Br4 1 0.5 0.5 0.5 1.0\n O O0 1 0.13 0.57 0.57 1.0\n O O1 1 0.57 0.57 0.13 1.0\n O O2 1 0.57 0.13 0.57 1.0\n", + "zmatrix": "K\nBr 1 4.3\nO 2 1.7 1 66\nO 2 1.7 3 105 1 55\nO 2 1.7 3 105 4 -110", + "mbid": "mb-log-kvrh-01929", + "atom_sequences": "K Br O O O", + "atom_sequences_plusplus": "K Br O O O 4.54 4.54 4.54 83 83 83", + "crystal_text_llm": "4.5 4.5 4.5\n83 83 83\nK\n0.00 0.00 0.00\nBr\n0.50 0.50 0.50\nO\n0.13 0.57 0.57\nO\n0.57 0.57 0.13\nO\n0.57 0.13 0.57", + "slices": "K Br O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 2 o - - 0 2 o - o 0 2 o o - 1 2 o o o 1 4 o o o 1 3 o o o " + }, + { + "local_env": "R-3\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nO (6f) [Mg][Mg][Mn]O[Mn]", + "composition": "Mg2Mn2O6", + "cif_symmetrized": "data_MgMnO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 13.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgMnO3\n_chemical_formula_sum 'Mg6 Mn6 O18'\n_cell_volume 303.17\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.14 1.0\n Mn Mn1 6 0.0 0.0 0.34 1.0\n O O2 18 0.02 0.38 0.92 1.0\n", + "cif_p1": "data_MgMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 54.7\n_cell_angle_beta 54.7\n_cell_angle_gamma 54.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnO3\n_chemical_formula_sum 'Mg2 Mn2 O6'\n_cell_volume 101.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.14 0.14 0.14 1.0\n Mg Mg1 1 0.86 0.86 0.86 1.0\n Mn Mn2 1 0.34 0.34 0.34 1.0\n Mn Mn3 1 0.66 0.66 0.66 1.0\n O O4 1 0.06 0.72 0.45 1.0\n O O5 1 0.45 0.06 0.72 1.0\n O O6 1 0.72 0.45 0.06 1.0\n O O7 1 0.28 0.55 0.94 1.0\n O O8 1 0.55 0.94 0.28 1.0\n O O9 1 0.94 0.28 0.55 1.0\n", + "zmatrix": "Mg\nMg 1 10.0\nMn 1 2.8 2 0\nMn 2 2.8 3 0 1 90\nO 3 1.9 4 60 1 -112\nO 3 1.9 5 97 4 49\nO 3 1.9 5 97 6 -98\nO 4 1.9 6 50 5 70\nO 4 1.9 8 97 7 49\nO 4 1.9 8 97 9 -98", + "mbid": "mb-log-kvrh-01930", + "atom_sequences": "Mg Mg Mn Mn O O O O O O", + "atom_sequences_plusplus": "Mg Mg Mn Mn O O O O O O 5.46 5.46 5.46 54 54 54", + "crystal_text_llm": "5.5 5.5 5.5\n54 54 54\nMg\n0.14 0.14 0.14\nMg\n0.86 0.86 0.86\nMn\n0.34 0.34 0.34\nMn\n0.66 0.66 0.66\nO\n0.06 0.72 0.45\nO\n0.45 0.06 0.72\nO\n0.72 0.45 0.06\nO\n0.28 0.55 0.94\nO\n0.55 0.94 0.28\nO\n0.94 0.28 0.55", + "slices": "Mg Mg Mn Mn O O O O O O 0 4 o - o 0 6 - o o 0 9 - o o 0 5 o o - 0 8 o - o 0 7 o o - 1 6 o o + 1 5 o + o 1 8 o o + 1 4 + o o 1 7 + o o 1 9 o + o 2 9 - o o 2 4 o o o 2 8 o - o 2 5 o o o 2 7 o o - 2 6 o o o 3 7 o o o 3 6 o o + 3 8 o o o 3 5 o + o 3 9 o o o 3 4 + o o " + }, + { + "local_env": "Cmce\nF (4f) FF", + "composition": "F4", + "cif_symmetrized": "data_F2\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 7.08\n_cell_length_b 4.18\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural F2\n_chemical_formula_sum F8\n_cell_volume 188.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 8 0.0 0.09 0.1 1.0\n", + "cif_p1": "data_F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural F2\n_chemical_formula_sum F4\n_cell_volume 94.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.09 0.09 0.1 1.0\n F F1 1 0.41 0.41 0.6 1.0\n F F2 1 0.59 0.59 0.4 1.0\n F F3 1 0.91 0.91 0.9 1.0\n", + "zmatrix": "F\nF 1 3.5\nF 2 1.4 1 54\nF 2 2.9 3 102 1 180", + "mbid": "mb-log-kvrh-01932", + "atom_sequences": "F F F F", + "atom_sequences_plusplus": "F F F F 4.11 4.11 6.38 90 90 118", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 118\nF\n0.09 0.09 0.10\nF\n0.41 0.41 0.60\nF\n0.59 0.59 0.40\nF\n0.91 0.91 0.90", + "slices": "F F F F 0 3 - - - 1 2 o o o " + }, + { + "local_env": "P4_2/mnm\nYb (2a) Cl[Yb](Cl)(Cl)(Cl)(Cl)Cl\nCl (4f) Cl[Yb].[Yb].[Yb]", + "composition": "Cl4Yb2", + "cif_symmetrized": "data_YbCl2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural YbCl2\n_chemical_formula_sum 'Yb2 Cl4'\n_cell_volume 169.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Cl Cl1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_YbCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCl2\n_chemical_formula_sum 'Yb2 Cl4'\n_cell_volume 169.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Yb Yb1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.3 0.3 0.0 1.0\n Cl Cl3 1 0.7 0.7 0.0 1.0\n Cl Cl4 1 0.8 0.2 0.5 1.0\n Cl Cl5 1 0.2 0.8 0.5 1.0\n", + "zmatrix": "Yb\nYb 1 5.0\nCl 2 2.7 1 25\nCl 2 2.7 3 81 1 180\nCl 2 2.7 3 90 4 -90\nCl 2 2.7 3 90 4 90", + "mbid": "mb-log-kvrh-01951", + "atom_sequences": "Yb Yb Cl Cl Cl Cl", + "atom_sequences_plusplus": "Yb Yb Cl Cl Cl Cl 6.39 6.39 4.16 90 90 90", + "crystal_text_llm": "6.4 6.4 4.2\n90 90 90\nYb\n0.00 0.00 0.00\nYb\n0.50 0.50 0.50\nCl\n0.30 0.30 0.00\nCl\n0.70 0.70 0.00\nCl\n0.80 0.20 0.50\nCl\n0.20 0.80 0.50", + "slices": "Yb Yb Cl Cl Cl Cl 0 3 - - o 0 4 - o - 0 4 - o o 0 5 o - - 0 5 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 5 o o o 1 4 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "R-3c\nN (4c) [Yb]1[N@@]23[Yb]4[Yb@@]53[Yb@]31[Yb]2[Yb@@]453\nYb (6e) [N][Yb]([N])([N])[N]", + "composition": "N4Yb6", + "cif_symmetrized": "data_Yb3N2\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 6.13\n_cell_length_b 6.13\n_cell_length_c 16.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural Yb3N2\n_chemical_formula_sum 'Yb18 N12'\n_cell_volume 529.21\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 18 0.0 0.3 0.75 1.0\n N N1 12 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Yb3N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13\n_cell_length_b 6.13\n_cell_length_c 6.48\n_cell_angle_alpha 118.24\n_cell_angle_beta 61.76\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3N2\n_chemical_formula_sum 'Yb6 N4'\n_cell_volume 176.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.25 0.05 0.25 1.0\n Yb Yb1 1 0.95 0.45 0.25 1.0\n Yb Yb2 1 0.55 0.75 0.25 1.0\n Yb Yb3 1 0.45 0.25 0.75 1.0\n Yb Yb4 1 0.05 0.55 0.75 1.0\n Yb Yb5 1 0.75 0.95 0.75 1.0\n N N6 1 0.65 0.35 0.06 1.0\n N N7 1 0.85 0.15 0.44 1.0\n N N8 1 0.15 0.85 0.56 1.0\n N N9 1 0.35 0.65 0.94 1.0\n", + "zmatrix": "Yb\nYb 1 3.8\nYb 2 3.8 1 60\nYb 1 3.5 2 57 3 -112\nYb 3 3.5 1 57 4 -60\nYb 2 3.5 3 57 5 -60\nN 2 2.4 1 38 3 -43\nN 2 2.4 4 46 7 -126\nN 5 2.4 3 46 6 111\nN 5 2.4 4 38 6 -43", + "mbid": "mb-log-kvrh-01956", + "atom_sequences": "Yb Yb Yb Yb Yb Yb N N N N", + "atom_sequences_plusplus": "Yb Yb Yb Yb Yb Yb N N N N 6.13 6.13 6.48 118 61 120", + "crystal_text_llm": "6.1 6.1 6.5\n118 61 120\nYb\n0.25 0.05 0.25\nYb\n0.95 0.45 0.25\nYb\n0.55 0.75 0.25\nYb\n0.45 0.25 0.75\nYb\n0.05 0.55 0.75\nYb\n0.75 0.95 0.75\nN\n0.65 0.35 0.06\nN\n0.85 0.15 0.44\nN\n0.15 0.85 0.56\nN\n0.35 0.65 0.94", + "slices": "Yb Yb Yb Yb Yb Yb N N N N 0 8 o - o 0 7 - o o 0 9 o - - 0 6 o o o 1 6 o o o 1 7 o o o 1 9 + o - 1 8 + o o 2 9 o o - 2 8 o o o 2 6 o o o 2 7 o + o 3 8 o - o 3 9 o o o 3 7 o o o 3 6 o o + 4 7 - o o 4 6 - o + 4 8 o o o 4 9 o o o 5 9 o o o 5 6 o + + 5 8 + o o 5 7 o + o " + }, + { + "local_env": "I4/mmm\nPm (1a) F[Pm](F)(F)(F)(F)F.[F].[F].[F].[F].[F].[F]\nF (1b) F[Pm](F)F.F[Pm]F.F[Pm]F.F[Pm]F\nF (2d) F[Pm](F)F.F[Pm](F)F.F[Pm]F.F[Pm]", + "composition": "F3Pm", + "cif_symmetrized": "data_PmF3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural PmF3\n_chemical_formula_sum 'Pm2 F6'\n_cell_volume 93.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 2 0.0 0.0 0.0 1.0\n F F1 4 0.0 0.5 0.25 1.0\n F F2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_PmF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 127.31\n_cell_angle_beta 127.31\n_cell_angle_gamma 77.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PmF3\n_chemical_formula_sum 'Pm1 F3'\n_cell_volume 46.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n F F1 1 0.75 0.25 0.5 1.0\n F F2 1 0.25 0.75 0.5 1.0\n F F3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pm\nF 1 2.5\nF 1 2.5 2 64\nF 2 2.5 3 58 1 102", + "mbid": "mb-log-kvrh-01960", + "atom_sequences": "Pm F F F", + "atom_sequences_plusplus": "Pm F F F 4.24 4.24 4.24 127 127 77", + "crystal_text_llm": "4.2 4.2 4.2\n127 127 77\nPm\n0.00 0.00 0.00\nF\n0.75 0.25 0.50\nF\n0.25 0.75 0.50\nF\n0.50 0.50 0.00", + "slices": "Pm F F F 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P-3m1\nS (1a) [N]1[U]2[N][U]3S452([U]1[N]3)[U]1[N][U]5[N][U]4[N]1\nU (2d) [N][U]([S])([S])([N])([N])[N].[S]\nN (2d) [U]1[N][U]23[N]1([U][N]3)[U][N]2", + "composition": "N2SU2", + "cif_symmetrized": "data_U2SN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural U2SN2\n_chemical_formula_sum 'U2 S1 N2'\n_cell_volume 82.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_U2SN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2SN2\n_chemical_formula_sum 'U2 S1 N2'\n_cell_volume 82.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.67 0.33 0.72 1.0\n U U4 1 0.33 0.67 0.28 1.0\n S S2 1 0.0 0.0 0.0 1.0\n N N0 1 0.33 0.67 0.63 1.0\n N N1 1 0.67 0.33 0.37 1.0\n", + "zmatrix": "U\nU 1 3.6\nS 2 2.9 1 106\nN 1 2.3 2 38 3 -136\nN 2 2.3 1 38 4 180", + "mbid": "mb-log-kvrh-01969", + "atom_sequences": "U U S N N", + "atom_sequences_plusplus": "U U S N N 3.81 3.81 6.55 90 90 120", + "crystal_text_llm": "3.8 3.8 6.6\n90 90 119\nU\n0.67 0.33 0.72\nU\n0.33 0.67 0.28\nS\n0.00 0.00 0.00\nN\n0.33 0.67 0.63\nN\n0.67 0.33 0.37", + "slices": "U U S N N 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o " + }, + { + "local_env": "P6/mmm\nYb (1b) [Ir]12345[Yb]678[Ir]9%10%111[B@@]13[Ir]3%12%134[B@@]42[Ir]2%1456[Ir]56%158[B@]8%14[Ir]%14%1342[Yb]24%13[Yb]%16%1773[Ir]391%12[B@]1%11[Ir]79%10%16[Ir]%10%115%17[B@@]56[Ir]%158%142[Ir]2%13%115[Ir]4317[B@]9%102\nB (2d) [Ir]12[Ir@@]34[Ir@]52[B@@]24[Ir@]41[Ir]3[Ir@]524\nIr (3f) [B][Ir]([B])([B])[B]", + "composition": "B2Ir3Yb", + "cif_symmetrized": "data_YbB2Ir3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 2.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YbB2Ir3\n_chemical_formula_sum 'Yb1 B2 Ir3'\n_cell_volume 80.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.5 1.0\n B B1 2 0.33 0.67 0.5 1.0\n Ir Ir2 3 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_YbB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 5.63\n_cell_length_c 5.63\n_cell_angle_alpha 120.0\n_cell_angle_beta 89.96\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbB2Ir3\n_chemical_formula_sum 'Yb1 B2 Ir3'\n_cell_volume 80.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n B B1 1 0.5 0.83 0.17 1.0\n B B2 1 0.5 0.17 0.83 1.0\n Ir Ir3 1 0.0 0.5 0.0 1.0\n Ir Ir4 1 0.0 0.0 0.5 1.0\n Ir Ir5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nB 1 3.3\nB 1 3.3 2 180\nIr 2 2.2 1 68 3 -160\nIr 3 2.2 1 68 4 0\nIr 4 2.8 5 30 1 134", + "mbid": "mb-log-kvrh-01973", + "atom_sequences": "Yb B B Ir Ir Ir", + "atom_sequences_plusplus": "Yb B B Ir Ir Ir 2.93 5.63 5.63 120 89 89", + "crystal_text_llm": "2.9 5.6 5.6\n120 89 89\nYb\n0.50 0.50 0.50\nB\n0.50 0.83 0.17\nB\n0.50 0.17 0.83\nIr\n0.00 0.50 0.00\nIr\n0.00 0.00 0.50\nIr\n0.00 0.00 0.00", + "slices": "Yb B B Ir Ir Ir 0 5 o o o 0 5 o + + 0 5 + o o 0 5 + + + 0 2 o o - 0 2 o o o 0 2 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 0 + o o 1 3 o o o 1 3 + o o 1 5 o + o 1 5 + + o 1 4 o + o 1 4 + + o 2 4 o o o 2 4 + o o 2 5 o o + 2 5 + o + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "I-42d\nV (2a) [N][V]([N])([N])[N]\nRb (2b) [N][Rb].[N][Rb].[N][Rb].[N][Rb].[N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (4d) [V][N][V]", + "composition": "N4Rb2V2", + "cif_symmetrized": "data_RbVN2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.84\n_cell_length_b 5.84\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural RbVN2\n_chemical_formula_sum 'Rb4 V4 N8'\n_cell_volume 283.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.5 1.0\n V V1 4 0.0 0.0 0.0 1.0\n N N2 8 0.04 0.25 0.12 1.0\n", + "cif_p1": "data_RbVN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.84\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 135.16\n_cell_angle_gamma 119.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVN2\n_chemical_formula_sum 'Rb2 V2 N4'\n_cell_volume 141.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.5 0.75 1.0\n Rb Rb1 1 0.0 0.0 0.5 1.0\n V V2 1 0.0 0.5 0.25 1.0\n V V3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.21 0.12 1.0\n N N5 1 0.5 0.79 0.62 1.0\n N N6 1 0.09 0.29 0.17 1.0\n N N7 1 0.91 0.71 0.08 1.0\n", + "zmatrix": "Rb\nRb 1 3.6\nV 2 3.6 1 71\nV 3 3.6 2 71 1 -180\nN 4 1.8 3 116 2 -116\nN 3 1.8 1 55 2 -100\nN 3 1.8 4 8 6 26\nN 5 3.0 4 131 7 -62", + "mbid": "mb-log-kvrh-01981", + "atom_sequences": "Rb Rb V V N N N N", + "atom_sequences_plusplus": "Rb Rb V V N N N N 5.86 5.84 8.31 90 135 119", + "crystal_text_llm": "5.9 5.8 8.3\n90 135 119\nRb\n0.00 0.50 0.75\nRb\n0.00 0.00 0.50\nV\n0.00 0.50 0.25\nV\n0.00 0.00 0.00\nN\n0.50 0.21 0.12\nN\n0.50 0.79 0.62\nN\n0.09 0.29 0.17\nN\n0.91 0.71 0.08", + "slices": "Rb Rb V V N N N N 0 6 - o o 0 6 o o + 0 6 + + + 0 4 - o o 0 4 o + + 0 4 o o + 0 3 - o o 0 3 o + + 0 3 o o + 0 3 + + + 0 7 - o 0 7 - o + 0 7 o o + 0 1 - o o 0 1 o + o 0 1 o o o 0 1 + + + 0 5 - o o 0 5 - - o 0 5 o o o 1 6 - - o 1 6 o o o 1 6 + o + 1 5 - - o 1 5 o o o 1 5 o - o 1 2 - - o 1 2 o o o 1 2 o - o 1 2 + o + 1 7 - o 1 7 - - o 1 7 o o + 1 4 - o o 1 4 - - o 1 4 o o + 2 4 - o o 2 7 - o o 2 6 o o o 2 5 o o o 3 5 - - - 3 6 o o o 3 7 - - o 3 4 o o o " + }, + { + "local_env": "I4_1/amd\nNa (2a) F[Na].[F].[F].[F].[F].[F].[F].[F]\nHo (2b) F[Ho](F)(F)(F)(F)F.[F].[F]\nF (8f) F[Ho](F)F.F[Ho](F)F.F[Na].[Na]", + "composition": "F8Ho2Na2", + "cif_symmetrized": "data_NaHoF4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 10.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural NaHoF4\n_chemical_formula_sum 'Na4 Ho4 F16'\n_cell_volume 321.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.0 1.0\n Ho Ho1 4 0.0 0.0 0.5 1.0\n F F2 16 0.23 0.25 0.62 1.0\n", + "cif_p1": "data_NaHoF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73\n_cell_length_b 10.18\n_cell_length_c 6.63\n_cell_angle_alpha 29.28\n_cell_angle_beta 54.31\n_cell_angle_gamma 40.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHoF4\n_chemical_formula_sum 'Na2 Ho2 F8'\n_cell_volume 160.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 1.0 0.0 0.0 1.0\n Na Na1 1 0.75 0.5 1.0 1.0\n Ho Ho2 1 0.5 0.0 1.0 1.0\n Ho Ho3 1 0.25 0.5 0.0 1.0\n F F4 1 0.37 0.48 0.27 1.0\n F F5 1 0.15 0.48 0.77 1.0\n F F6 1 0.15 0.98 0.27 1.0\n F F7 1 0.88 0.52 0.23 1.0\n F F8 1 0.6 0.52 0.73 1.0\n F F9 1 0.6 0.02 0.23 1.0\n F F10 1 0.38 0.02 0.73 1.0\n F F11 1 0.87 0.98 0.77 1.0\n", + "zmatrix": "Na\nNa 1 10.1\nHo 1 5.4 2 37\nHo 1 3.8 3 45 2 -117\nF 3 2.3 4 33 1 90\nF 3 2.3 5 72 4 -122\nF 6 2.7 5 92 2 44\nF 7 3.8 5 63 2 38\nF 2 2.4 7 27 8 -36\nF 4 2.3 1 37 5 -126\nF 4 2.3 3 33 5 180\nF 2 4.4 9 150 8 65", + "mbid": "mb-log-kvrh-01998", + "atom_sequences": "Na Na Ho Ho F F F F F F F F", + "atom_sequences_plusplus": "Na Na Ho Ho F F F F F F F F 7.73 10.18 6.63 29 54 40", + "crystal_text_llm": "7.7 10.2 6.6\n29 54 40\nNa\n1.00 0.00 0.00\nNa\n0.75 0.50 1.00\nHo\n0.50 0.00 1.00\nHo\n0.25 0.50 0.00\nF\n0.37 0.48 0.27\nF\n0.15 0.48 0.77\nF\n0.15 0.98 0.27\nF\n0.88 0.52 0.23\nF\n0.60 0.52 0.73\nF\n0.60 0.02 0.23\nF\n0.38 0.02 0.73\nF\n0.87 0.98 0.77", + "slices": "Na Na Ho Ho F F F F F F F F 0 11 o - - 0 5 + - o 0 9 o o o 0 8 o o - 0 4 + - o 0 6 + - o 0 7 o o - 0 10 + o - 1 4 o o + 1 11 o - + 1 8 o o o 1 10 o + o 1 6 + - + 1 5 + o o 1 9 o + o 1 7 o o + 2 8 o - + 2 6 o - + 2 10 o o o 2 5 o o o 2 7 o - + 2 11 o - o 2 4 o o o 2 9 o o + 3 5 o o - 3 10 o o o 3 7 - o o 3 11 - o - 3 9 o o o 3 4 o o o 3 8 o o - 3 6 o o - 4 10 o o o 4 11 - o - 4 11 o - o 4 5 o o o 4 8 o o - 5 6 o - + 5 6 o o o 5 7 - o + 5 9 o o + 6 11 - o o 6 8 o o o 6 10 o + - 7 8 o o o 7 10 o + - 7 10 + o o 7 11 o o - 8 9 o o + 8 9 o + o 9 10 o o o 9 11 o - - " + }, + { + "local_env": "P2_1/c\nSi (4e) [N][Si]([N])([N])[N]\nSr (4e) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N]\nN (4e) [Si]1[Si][N]1\nN (4e) [Si][N][Si]", + "composition": "N8Si4Sr4", + "cif_symmetrized": "data_SrSiN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.99\n_cell_length_b 7.38\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural SrSiN2\n_chemical_formula_sum 'Sr4 Si4 N8'\n_cell_volume 226.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.34 0.57 0.18 1.0\n Si Si1 4 0.1 0.14 0.07 1.0\n N N2 4 0.21 0.22 0.39 1.0\n N N3 4 0.21 0.59 0.58 1.0\n", + "cif_p1": "data_SrSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.99\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSiN2\n_chemical_formula_sum 'Sr4 Si4 N8'\n_cell_volume 226.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.68 0.34 0.93 1.0\n Sr Sr13 1 0.82 0.66 0.43 1.0\n Sr Sr14 1 0.32 0.66 0.07 1.0\n Sr Sr15 1 0.18 0.34 0.57 1.0\n Si Si8 1 0.07 0.1 0.14 1.0\n Si Si9 1 0.93 0.9 0.86 1.0\n Si Si10 1 0.43 0.9 0.64 1.0\n Si Si11 1 0.57 0.1 0.36 1.0\n N N0 1 0.89 0.21 0.28 1.0\n N N1 1 0.61 0.79 0.78 1.0\n N N2 1 0.11 0.79 0.72 1.0\n N N3 1 0.39 0.21 0.22 1.0\n N N4 1 0.08 0.21 0.91 1.0\n N N5 1 0.58 0.21 0.59 1.0\n N N6 1 0.92 0.79 0.09 1.0\n N N7 1 0.42 0.79 0.41 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 2 3.8 1 127\nSr 2 3.5 1 59 3 0\nSi 3 3.1 4 55 2 114\nSi 1 3.1 2 55 4 -114\nSi 4 3.1 6 42 2 -93\nSi 2 3.1 5 42 4 93\nN 8 1.7 2 72 5 127\nN 7 1.7 6 22 1 17\nN 7 1.7 10 109 4 66\nN 8 1.7 5 22 9 39\nN 4 2.6 1 54 11 -75\nN 8 1.8 1 7 4 0\nN 2 2.6 3 54 9 75\nN 7 1.8 3 7 2 0", + "mbid": "mb-log-kvrh-02005", + "atom_sequences": "Sr Sr Sr Sr Si Si Si Si N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Si Si Si Si N N N N N N N N 5.55 5.99 7.38 90 90 112", + "crystal_text_llm": "5.5 6.0 7.4\n90 90 112\nSr\n0.68 0.34 0.93\nSr\n0.82 0.66 0.43\nSr\n0.32 0.66 0.07\nSr\n0.18 0.34 0.57\nSi\n0.07 0.10 0.14\nSi\n0.93 0.90 0.86\nSi\n0.43 0.90 0.64\nSi\n0.57 0.10 0.36\nN\n0.89 0.21 0.28\nN\n0.61 0.79 0.78\nN\n0.11 0.79 0.72\nN\n0.39 0.21 0.22\nN\n0.08 0.21 0.91\nN\n0.58 0.21 0.59\nN\n0.92 0.79 0.09\nN\n0.42 0.79 0.41", + "slices": "Sr Sr Sr Sr Si Si Si Si N N N N N N N N 0 13 o o o 0 12 o o o 0 12 + o o 0 6 o - o 0 11 o o + 0 9 o o o 0 9 o - o 0 8 o o + 0 10 + o o 0 5 o o o 0 14 o o + 1 11 o o o 1 7 o o o 1 13 o o o 1 8 o + o 1 8 o o o 1 15 o o o 1 15 + o o 1 9 o o o 1 4 + + o 1 14 o o o 1 10 + o o 2 12 o o - 2 4 o o o 2 8 - o o 2 10 o o - 2 11 o + o 2 11 o o o 2 14 - o o 2 14 o o o 2 9 o o - 2 7 o + o 2 15 o o o 3 8 - o o 3 12 o o o 3 13 - o o 3 13 o o o 3 5 - - o 3 10 o o o 3 10 o - o 3 11 o o o 3 15 o o o 3 9 o o o 3 6 o o o 4 14 - - o 4 12 o o - 4 8 - o o 4 11 o o o 5 9 o o o 5 10 + o o 5 14 o o + 5 12 + + o 6 10 o o o 6 15 o o o 6 9 o o o 6 13 o + o 7 15 o - o 7 11 o o o 7 13 o o o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nLu (1a) [Rh@]123[Rh@]45[Rh@@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Lu]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh][B]1([Rh])[Rh][Rh][Rh][Rh]1\nRh (3c) [B][Rh][B]", + "composition": "BLuRh3", + "cif_symmetrized": "data_LuBRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LuBRh3\n_chemical_formula_sum 'Lu1 B1 Rh3'\n_cell_volume 72.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LuBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuBRh3\n_chemical_formula_sum 'Lu1 B1 Rh3'\n_cell_volume 72.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Lu\nB 1 3.6\nRh 2 2.1 1 55\nRh 2 2.1 3 90 1 45\nRh 2 2.1 4 90 1 45", + "mbid": "mb-log-kvrh-02011", + "atom_sequences": "Lu B Rh Rh Rh", + "atom_sequences_plusplus": "Lu B Rh Rh Rh 4.18 4.18 4.18 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nLu\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", + "slices": "Lu B Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Sm]456[Sm]781[Cd@@]14[Sm@]49[Cd@]%108[Sm]8%11%122[Sm]2%13%143[Cd@]35[Sm]5%15%16%14[Cd]6782[Sm]%10%12%15([Cd@@]%11%135)[Cd@]9%16[Sm@@]143\nSm (1b) [Cd]12[Sm@]34[Cd]5[Sm@@]61[Cd@]17[Sm@@]85[Cd@]53[Sm]39%101[Cd@]14[Sm@@]42[Cd@]63[Sm@]27[Cd@]94[Sm@]51[Cd@@]8%102", + "composition": "CdSm", + "cif_symmetrized": "data_SmCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmCd\n_chemical_formula_sum 'Sm1 Cd1'\n_cell_volume 55.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd\n_chemical_formula_sum 'Sm1 Cd1'\n_cell_volume 55.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sm\nCd 1 3.3", + "mbid": "mb-log-kvrh-02018", + "atom_sequences": "Sm Cd", + "atom_sequences_plusplus": "Sm Cd 3.82 3.82 3.82 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nSm\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Sm Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Cmc2_1\nO (2a) O\nO (2a) O\nH (2a) [OH]\nH (2a) [OH]\nH (4b) [OH]", + "composition": "H8O4", + "cif_symmetrized": "data_H2O\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.45\n_cell_length_b 7.71\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural H2O\n_chemical_formula_sum 'H16 O8'\n_cell_volume 249.79\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 8 0.18 0.27 0.98 1.0\n H H1 4 0.0 0.34 0.7 1.0\n H H2 4 0.0 0.46 0.52 1.0\n O O3 4 0.0 0.33 0.93 1.0\n O O4 4 0.0 0.34 0.56 1.0\n", + "cif_p1": "data_H2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2O\n_chemical_formula_sum 'H8 O4'\n_cell_volume 124.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.34 0.34 0.7 1.0\n H H1 1 0.66 0.66 0.2 1.0\n H H2 1 0.46 0.46 0.52 1.0\n H H3 1 0.54 0.54 0.02 1.0\n H H4 1 0.91 0.55 0.48 1.0\n H H5 1 0.55 0.91 0.48 1.0\n H H6 1 0.09 0.45 0.98 1.0\n H H7 1 0.45 0.09 0.98 1.0\n O O8 1 0.34 0.34 0.56 1.0\n O O9 1 0.66 0.66 0.06 1.0\n O O10 1 0.67 0.67 0.43 1.0\n O O11 1 0.33 0.33 0.93 1.0\n", + "zmatrix": "H\nH 1 4.4\nH 1 1.6 2 2\nH 2 1.6 3 110 1 0\nH 3 2.2 2 52 1 153\nH 5 1.6 3 69 2 73\nH 1 2.3 3 150 6 17\nH 7 1.6 1 70 3 -131\nO 1 1.0 3 37 5 -153\nO 2 1.0 4 37 5 135\nO 5 1.0 6 37 3 43\nO 8 1.0 7 37 1 40", + "mbid": "mb-log-kvrh-02065", + "atom_sequences": "H H H H H H H H O O O O", + "atom_sequences_plusplus": "H H H H H H H H O O O O 4.45 4.45 7.28 90 90 60", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 60\nH\n0.34 0.34 0.70\nH\n0.66 0.66 0.20\nH\n0.46 0.46 0.52\nH\n0.54 0.54 0.02\nH\n0.91 0.55 0.48\nH\n0.55 0.91 0.48\nH\n0.09 0.45 0.98\nH\n0.45 0.09 0.98\nO\n0.34 0.34 0.56\nO\n0.66 0.66 0.06\nO\n0.67 0.67 0.43\nO\n0.33 0.33 0.93", + "slices": "H H H H H H H H O O O O 0 8 o o o 1 9 o o o 2 8 o o o 3 9 o o o 4 10 o o o 5 10 o o o 6 11 o o o 7 11 o o o " + }, + { + "local_env": "P4/nmm\nCo (2a) [Co]1[C]2[Co][C]3[Co]4562[C]1[Co]4[C]5[Co]36\nC (2c) [C][C]\nC (2c) [C][C]\nSc (2c) [C][Sc]([C])([C])([C])[C]", + "composition": "C4Co2Sc2", + "cif_symmetrized": "data_ScCoC2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ScCoC2\n_chemical_formula_sum 'Sc2 Co2 C4'\n_cell_volume 81.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.5 0.35 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n C C2 2 0.0 0.5 0.65 1.0\n C C3 2 0.0 0.5 0.85 1.0\n", + "cif_p1": "data_ScCoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCoC2\n_chemical_formula_sum 'Sc2 Co2 C4'\n_cell_volume 81.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.25 0.25 0.65 1.0\n Sc Sc1 1 0.75 0.75 0.35 1.0\n Co Co2 1 0.25 0.75 0.0 1.0\n Co Co3 1 0.75 0.25 0.0 1.0\n C C4 1 0.75 0.75 0.85 1.0\n C C5 1 0.25 0.25 0.35 1.0\n C C6 1 0.25 0.25 0.15 1.0\n C C7 1 0.75 0.75 0.65 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nCo 2 3.0 1 106\nCo 3 2.4 2 67 1 -97\nC 1 2.8 2 73 4 156\nC 1 2.2 2 47 3 24\nC 6 1.4 3 34 4 -50\nC 5 1.4 2 0 1 119", + "mbid": "mb-log-kvrh-02066", + "atom_sequences": "Sc Sc Co Co C C C C", + "atom_sequences_plusplus": "Sc Sc Co Co C C C C 3.37 3.37 7.17 90 90 90", + "crystal_text_llm": "3.4 3.4 7.2\n89 89 89\nSc\n0.25 0.25 0.65\nSc\n0.75 0.75 0.35\nCo\n0.25 0.75 0.00\nCo\n0.75 0.25 0.00\nC\n0.75 0.75 0.85\nC\n0.25 0.25 0.35\nC\n0.25 0.25 0.15\nC\n0.75 0.75 0.65", + "slices": "Sc Sc Co Co C C C C 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 7 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 4 o - - 3 4 o o - 4 7 o o o 5 6 o o o " + }, + { + "local_env": "I4_1/amd\nLa (2a) [O][La]([O])([O])([O])([O])[O]\nNa (2b) [O][Na].[O].[O].[O].[O].[O]\nO (4e) [Na][La]O[Na].[Na][La][La]", + "composition": "La2Na2O4", + "cif_symmetrized": "data_NaLaO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 11.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na4 La4 O8'\n_cell_volume 265.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.5 1.0\n La La1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_NaLaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.64\n_cell_angle_alpha 68.69\n_cell_angle_beta 68.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na2 La2 O4'\n_cell_volume 132.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n La La2 1 0.0 0.0 0.0 1.0\n La La3 1 0.75 0.25 0.5 1.0\n O O4 1 0.22 0.22 0.57 1.0\n O O5 1 0.53 0.03 0.93 1.0\n O O6 1 0.97 0.47 0.07 1.0\n O O7 1 0.78 0.78 0.43 1.0\n", + "zmatrix": "Na\nNa 1 3.7\nLa 1 3.4 2 117\nLa 2 3.4 1 63 3 105\nO 2 2.4 4 46 1 71\nO 4 2.5 5 81 2 99\nO 1 2.4 4 41 5 -180\nO 4 2.4 2 46 7 78", + "mbid": "mb-log-kvrh-02068", + "atom_sequences": "Na Na La La O O O O", + "atom_sequences_plusplus": "Na Na La La O O O O 4.82 4.82 6.64 68 68 90", + "crystal_text_llm": "4.8 4.8 6.6\n68 68 90\nNa\n0.50 0.50 0.00\nNa\n0.25 0.75 0.50\nLa\n0.00 0.00 0.00\nLa\n0.75 0.25 0.50\nO\n0.22 0.22 0.57\nO\n0.53 0.03 0.93\nO\n0.97 0.47 0.07\nO\n0.78 0.78 0.43", + "slices": "Na Na La La O O O O 0 6 - o o 0 6 o o o 0 5 o + - 0 5 o o - 1 7 - o o 1 7 o o o 1 4 o + o 1 4 o o o 2 7 - - o 2 5 - o - 2 5 o o - 2 6 - o o 2 6 - - o 2 4 o o - 3 4 o o o 3 4 + o o 3 5 o o o 3 7 o o o 3 7 o - o 3 6 o o o " + }, + { + "local_env": "I4/mmm\nHo (1a) P12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[P@]34[Ho]489%10[P@]%112[Ni@@]2%12[Ni@@]%13%11[P@@]39[Ni@]3%13[Ni@@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Ho]P56([Ho]2)[Ni]2784P41([Ho]P8([Ni]32)([Ho]4)[Ni]6)[Ni]57\nP (2e) [Ni]1[Ni]2[Ni]3[Ni]1P145P([Ho]23)([Ho]1)([Ho]4)[Ho]5", + "composition": "HoNi2P2", + "cif_symmetrized": "data_Ho(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(NiP)2\n_chemical_formula_sum 'Ho2 Ni4 P4'\n_cell_volume 139.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ho(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 5.42\n_cell_angle_alpha 110.88\n_cell_angle_beta 110.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(NiP)2\n_chemical_formula_sum 'Ho1 Ni2 P2'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n P P0 1 0.62 0.62 0.24 1.0\n P P1 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Ho\nNi 1 3.0\nNi 2 2.7 1 63\nP 3 2.3 2 53 1 -79\nP 2 2.3 3 53 1 -101", + "mbid": "mb-log-kvrh-02075", + "atom_sequences": "Ho Ni Ni P P", + "atom_sequences_plusplus": "Ho Ni Ni P P 3.86 3.86 5.42 110 110 90", + "crystal_text_llm": "3.9 3.9 5.4\n110 110 89\nHo\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.62 0.62 0.24\nP\n0.38 0.38 0.76", + "slices": "Ho Ni Ni P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nO (1a) O1[Hf]234[Ba][Hf]1([Ba]2)([Ba]3)[Ba]4\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Ba]O[Hf]\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nHf (2e) [O][Hf]([O])([O])([O])([O])[O]\nO (4g) O1[Hf]2[Ba][Hf]1[Ba]2", + "composition": "Ba3Hf2O7", + "cif_symmetrized": "data_Ba3Hf2O7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 22.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba3Hf2O7\n_chemical_formula_sum 'Ba6 Hf4 O14'\n_cell_volume 388.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.31 1.0\n Ba Ba1 2 0.0 0.0 0.5 1.0\n Hf Hf2 4 0.0 0.0 0.1 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 4 0.0 0.0 0.19 1.0\n O O5 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba3Hf2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 11.4\n_cell_length_c 4.2\n_cell_angle_alpha 79.38\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Hf2O7\n_chemical_formula_sum 'Ba3 Hf2 O7'\n_cell_volume 194.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.0 0.5 1.0\n Ba Ba1 1 0.69 0.37 0.31 1.0\n Ba Ba2 1 0.31 0.63 0.69 1.0\n Hf Hf3 1 0.9 0.81 0.1 1.0\n Hf Hf4 1 0.1 0.19 0.9 1.0\n O O5 1 0.0 0.0 0.0 1.0\n O O6 1 0.1 0.19 0.4 1.0\n O O7 1 0.4 0.81 0.1 1.0\n O O8 1 0.81 0.62 0.19 1.0\n O O9 1 0.19 0.38 0.81 1.0\n O O10 1 0.6 0.19 0.9 1.0\n O O11 1 0.9 0.81 0.6 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 2 4.1 1 134\nHf 3 3.6 2 77 1 -180\nHf 2 3.6 1 57 3 0\nO 1 3.0 5 90 2 -90\nO 5 2.1 2 54 1 -61\nO 4 2.1 3 54 2 119\nO 4 2.1 2 0 3 0\nO 5 2.1 3 0 2 0\nO 5 2.1 2 54 7 121\nO 4 2.1 3 54 8 121", + "mbid": "mb-log-kvrh-02079", + "atom_sequences": "Ba Ba Ba Hf Hf O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Hf Hf O O O O O O O 4.2 11.4 4.2 79 90 100", + "crystal_text_llm": "4.2 11.4 4.2\n79 90 100\nBa\n0.50 0.00 0.50\nBa\n0.69 0.37 0.31\nBa\n0.31 0.63 0.69\nHf\n0.90 0.81 0.10\nHf\n0.10 0.19 0.90\nO\n0.00 0.00 0.00\nO\n0.10 0.19 0.40\nO\n0.40 0.81 0.10\nO\n0.81 0.62 0.19\nO\n0.19 0.38 0.81\nO\n0.60 0.19 0.90\nO\n0.90 0.81 0.60", + "slices": "Ba Ba Ba Hf Hf O O O O O O O 0 11 - - o 0 11 o - o 0 5 o o o 0 5 o o + 0 5 + o o 0 5 + o + 0 10 o o - 0 10 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 o - + 1 10 o o - 1 10 o o o 1 6 o o o 1 6 + o o 1 9 o o - 1 9 o o o 1 9 + o - 1 9 + o o 1 8 o o o 2 8 - o o 2 8 - o + 2 8 o o o 2 8 o o + 2 11 - o o 2 11 o o o 2 9 o o o 2 7 o o o 2 7 o o + 3 8 o o o 3 11 o o - 3 11 o o o 3 5 + + o 3 7 o o o 3 7 + o o 4 10 - o o 4 10 o o o 4 5 o o + 4 6 o o o 4 6 o o + 4 9 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Tm]1O[Tm]2O[Tm]O[Tm](O1)O2\nBr (2c) Br[Tm]1O[Tm](Br)O[Tm]O[Tm](O1)(Br)(Br)Br.[Br].[Br].[Br].[Br]\nTm (2c) [O][Tm]([O])([O])[O]", + "composition": "Br2O2Tm2", + "cif_symmetrized": "data_TmBrO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TmBrO\n_chemical_formula_sum 'Tm2 Br2 O2'\n_cell_volume 124.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.5 0.13 1.0\n Br Br1 2 0.0 0.5 0.68 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmBrO\n_chemical_formula_sum 'Tm2 Br2 O2'\n_cell_volume 124.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.5 0.13 1.0\n Tm Tm1 1 0.5 0.0 0.87 1.0\n Br Br2 1 0.0 0.5 0.68 1.0\n Br Br3 1 0.5 0.0 0.32 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Tm\nTm 1 6.9\nBr 2 3.2 1 35\nBr 1 3.2 3 58 2 0\nO 1 2.2 4 76 3 -141\nO 1 2.2 5 75 4 79", + "mbid": "mb-log-kvrh-02082", + "atom_sequences": "Tm Tm Br Br O O", + "atom_sequences_plusplus": "Tm Tm Br Br O O 3.8 3.8 8.61 90 90 90", + "crystal_text_llm": "3.8 3.8 8.6\n90 90 90\nTm\n0.00 0.50 0.13\nTm\n0.50 0.00 0.87\nBr\n0.00 0.50 0.68\nBr\n0.50 0.00 0.32\nO\n0.00 0.00 0.00\nO\n0.50 0.50 0.00", + "slices": "Tm Tm Br Br O O 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o + o 0 2 o o - 0 3 o + o 0 3 o o o 0 3 - + o 0 3 - o o 1 4 o o + 1 4 + o + 1 5 o - + 1 5 o o + 1 2 + o o 1 2 + - o 1 2 o o o 1 2 o - o 1 3 o o + 2 5 - o + 2 5 o o + 2 2 + o o 2 2 o + o 2 4 o o + 2 4 o + + 3 4 o o o 3 4 + o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o " + }, + { + "local_env": "I4/mmm\nK (1a) [O][O].[O][O].[O][O].[O][O].[O][K].[O]\nO (2e) [O][O]", + "composition": "KO2", + "cif_symmetrized": "data_KO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural KO2\n_chemical_formula_sum 'K2 O4'\n_cell_volume 106.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_KO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 4.4\n_cell_angle_alpha 116.79\n_cell_angle_beta 116.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KO2\n_chemical_formula_sum 'K1 O2'\n_cell_volume 53.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.0 0.0 1.0\n O O0 1 0.6 0.6 0.2 1.0\n O O1 1 0.4 0.4 0.8 1.0\n", + "zmatrix": "K\nO 1 2.9\nO 1 2.7 2 76", + "mbid": "mb-log-kvrh-02088", + "atom_sequences": "K O O", + "atom_sequences_plusplus": "K O O 3.96 3.96 4.4 116 116 90", + "crystal_text_llm": "4.0 4.0 4.4\n116 116 89\nK\n0.00 0.00 0.00\nO\n0.60 0.60 0.20\nO\n0.40 0.40 0.80", + "slices": "K O O 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "C2/c\nCu (2b) [O][Cu]([O])([O])[O]\nCu (2c) [O][Cu]([O])([O])[O]\nCd (2e) [O][Cd]([O])([O])([O])([O])[O].[O].[O]\nO (4f) [Cd]O[Cu]O[Cu]O[Cd]\nO (4f) [Cd]O[Cu]O[Cu]O[Cd]", + "composition": "Cd2Cu4O8", + "cif_symmetrized": "data_Cd(CuO2)2\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 9.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Cd(CuO2)2\n_chemical_formula_sum 'Cd4 Cu8 O16'\n_cell_volume 314.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Cu Cu1 8 0.0 0.25 0.62 1.0\n O O2 16 0.14 0.22 0.8 1.0\n", + "cif_p1": "data_Cd(CuO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 6.24\n_cell_length_c 6.24\n_cell_angle_alpha 98.51\n_cell_angle_beta 62.47\n_cell_angle_gamma 62.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(CuO2)2\n_chemical_formula_sum 'Cd2 Cu4 O8'\n_cell_volume 157.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.75 0.13 0.37 1.0\n Cd Cd1 1 0.25 0.87 0.63 1.0\n Cu Cu2 1 0.5 0.0 0.0 1.0\n Cu Cu3 1 0.5 0.5 0.0 1.0\n Cu Cu4 1 0.0 0.5 0.0 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n O O6 1 0.67 0.18 0.03 1.0\n O O7 1 0.83 0.47 0.32 1.0\n O O8 1 0.89 0.3 0.65 1.0\n O O9 1 0.39 0.15 0.8 1.0\n O O10 1 0.61 0.85 0.2 1.0\n O O11 1 0.11 0.7 0.35 1.0\n O O12 1 0.17 0.53 0.68 1.0\n O O13 1 0.33 0.82 0.97 1.0\n", + "zmatrix": "Cd\nCd 1 3.7\nCu 1 3.4 2 96\nCu 3 3.1 2 38 1 -126\nCu 4 2.9 3 62 2 -109\nCu 3 2.9 5 62 4 74\nO 3 1.9 4 33 1 -25\nO 1 2.4 2 41 7 87\nO 1 2.5 8 62 2 -98\nO 1 2.4 9 82 6 -67\nO 2 2.4 8 62 4 -62\nO 4 1.9 6 33 2 -48\nO 6 1.9 2 43 1 48\nO 2 2.4 9 44 13 99", + "mbid": "mb-log-kvrh-02093", + "atom_sequences": "Cd Cd Cu Cu Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "Cd Cd Cu Cu Cu Cu O O O O O O O O 5.8 6.24 6.24 98 62 62", + "crystal_text_llm": "5.8 6.2 6.2\n98 62 62\nCd\n0.75 0.13 0.37\nCd\n0.25 0.87 0.63\nCu\n0.50 0.00 0.00\nCu\n0.50 0.50 0.00\nCu\n0.00 0.50 0.00\nCu\n0.00 0.50 0.50\nO\n0.67 0.18 0.03\nO\n0.83 0.47 0.32\nO\n0.89 0.30 0.65\nO\n0.39 0.15 0.80\nO\n0.61 0.85 0.20\nO\n0.11 0.70 0.35\nO\n0.17 0.53 0.68\nO\n0.33 0.82 0.97", + "slices": "Cd Cd Cu Cu Cu Cu O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 9 o o o 0 13 + - - 0 11 + - o 0 7 o o o 0 8 o o o 1 11 o o o 1 12 o o o 1 8 - + o 1 6 - + + 1 10 o o o 1 13 o o o 1 7 o o o 1 9 o + o 2 13 o - - 2 9 o o - 2 10 o - o 2 6 o o o 3 6 o o o 3 11 o o o 3 8 o o - 3 13 o o - 4 7 - o o 4 10 - o o 4 9 o o - 4 12 o o - 5 7 - o o 5 8 - o o 5 11 o o o 5 12 o o o " + }, + { + "local_env": "P-62m\nRu (1b) [Er]1234[Er]567[Er]891[Er]12[Er]2%10%11[Ru]%12468[Er]41%10[Er]35[Er]%11%124[Er]792\nTe (2c) [Te]1[Er]234[Er]5[Er]2[Er]25[Er]5[Er]61([Er]3[Er]46)[Er]25\nEr (3f) [Er][Er][Te][Er]1234[Te][Er@@]56[Ru]782[Er]29%103[Ru]31([Er]4572[Er]63)[Er]9[Er]8%10\nEr (3g) [Te]1[Er]2[Te][Er]3[Er]1[Ru]143[Er][Er@@]34[Te][Er]2[Te][Er]13", + "composition": "Er6RuTe2", + "cif_symmetrized": "data_Er6Te2Ru\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.27\n_cell_length_b 8.27\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Er6Te2Ru\n_chemical_formula_sum 'Er6 Te2 Ru1'\n_cell_volume 236.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.24 0.0 1.0\n Er Er1 3 0.0 0.61 0.5 1.0\n Te Te2 2 0.33 0.67 0.0 1.0\n Ru Ru3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Er6Te2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.27\n_cell_length_b 8.27\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er6Te2Ru\n_chemical_formula_sum 'Er6 Te2 Ru1'\n_cell_volume 236.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.61 0.5 1.0\n Er Er1 1 0.24 0.76 0.0 1.0\n Er Er2 1 0.0 0.24 0.0 1.0\n Er Er3 1 0.61 0.39 0.5 1.0\n Er Er4 1 0.39 1.0 0.5 1.0\n Er Er5 1 0.76 1.0 0.0 1.0\n Te Te6 1 0.33 0.33 0.0 1.0\n Te Te7 1 0.67 0.67 0.0 1.0\n Ru Ru8 1 0.0 1.0 0.5 1.0\n", + "zmatrix": "Er\nEr 1 3.5\nEr 1 3.6 2 103\nEr 2 3.6 1 77 3 -90\nEr 2 3.5 4 77 1 113\nEr 5 3.6 2 103 4 90\nTe 2 3.2 3 30 4 34\nTe 6 3.2 2 30 5 115\nRu 2 2.8 1 61 5 -40", + "mbid": "mb-log-kvrh-02100", + "atom_sequences": "Er Er Er Er Er Er Te Te Ru", + "atom_sequences_plusplus": "Er Er Er Er Er Er Te Te Ru 8.27 8.27 4.0 90 90 60", + "crystal_text_llm": "8.3 8.3 4.0\n90 90 60\nEr\n0.00 0.61 0.50\nEr\n0.24 0.76 0.00\nEr\n0.00 0.24 0.00\nEr\n0.61 0.39 0.50\nEr\n0.39 1.00 0.50\nEr\n0.76 1.00 0.00\nTe\n0.33 0.33 0.00\nTe\n0.67 0.67 0.00\nRu\n0.00 1.00 0.50", + "slices": "Er Er Er Er Er Er Te Te Ru 0 2 o o o 0 2 o o + 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o o o 0 6 o o + 0 1 o o o 0 1 o o + 0 8 o o o 1 6 o o o 1 8 o o - 1 8 o o o 1 2 o + o 1 5 - o o 1 3 o o - 1 3 o o o 1 7 o o o 1 4 o o - 1 4 o o o 2 8 o - - 2 8 o - o 2 5 - - o 2 3 - o - 2 3 - o o 2 7 - o o 2 4 o - - 2 4 o - o 2 6 o o o 3 6 o o o 3 6 o o + 3 5 o - o 3 5 o - + 3 8 + - o 3 7 o o o 3 7 o o + 4 8 o o o 4 7 o o o 4 7 o o + 4 5 o o o 4 5 o o + 4 6 o + o 4 6 o + + 5 7 o o o 5 6 o + o 5 8 + o - 5 8 + o o " + }, + { + "local_env": "Pm-3m\nCs (1a) [Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Cs]\nSn (1b) Br[Sn](Br)(Br)Br.[Br].[Br]\nBr (3c) Br[Sn].[Sn]", + "composition": "Br3CsSn", + "cif_symmetrized": "data_CsSnBr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsSnBr3\n_chemical_formula_sum 'Cs1 Sn1 Br3'\n_cell_volume 203.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n Br Br2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsSnBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnBr3\n_chemical_formula_sum 'Cs1 Sn1 Br3'\n_cell_volume 203.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.0 0.0 0.0 1.0\n Sn Sn3 1 0.5 0.5 0.5 1.0\n Br Br0 1 0.5 0.0 0.5 1.0\n Br Br1 1 0.5 0.5 0.0 1.0\n Br Br2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Cs\nSn 1 5.1\nBr 2 2.9 1 55\nBr 2 2.9 3 90 1 -45\nBr 2 2.9 4 90 1 -45", + "mbid": "mb-log-kvrh-02104", + "atom_sequences": "Cs Sn Br Br Br", + "atom_sequences_plusplus": "Cs Sn Br Br Br 5.89 5.89 5.89 90 90 90", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 90\nCs\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nBr\n0.50 0.00 0.50\nBr\n0.50 0.50 0.00\nBr\n0.00 0.50 0.50", + "slices": "Cs Sn Br Br Br 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "I4/mmm\nHf (1a) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) O1[Hf]234[Ba][Hf]1([Ba]2)([Ba]3)[Ba]4\nO (2e) [Ba]O[Hf]\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2HfO4", + "cif_symmetrized": "data_Ba2HfO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 13.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2HfO4\n_chemical_formula_sum 'Ba4 Hf2 O8'\n_cell_volume 239.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.35 1.0\n Hf Hf1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.16 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2HfO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.43\n_cell_angle_alpha 73.6\n_cell_angle_beta 73.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2HfO4\n_chemical_formula_sum 'Ba2 Hf1 O4'\n_cell_volume 119.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.35 0.35 0.29 1.0\n Ba Ba1 1 0.65 0.65 0.71 1.0\n Hf Hf2 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.16 0.16 0.69 1.0\n O O6 1 0.84 0.84 0.31 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nHf 1 3.6 2 171\nO 3 2.1 1 54 2 -119\nO 3 2.1 1 54 4 -121\nO 1 2.7 2 47 4 107\nO 2 2.7 1 47 6 180", + "mbid": "mb-log-kvrh-02116", + "atom_sequences": "Ba Ba Hf O O O O", + "atom_sequences_plusplus": "Ba Ba Hf O O O O 4.19 4.19 7.43 73 73 90", + "crystal_text_llm": "4.2 4.2 7.4\n73 73 90\nBa\n0.35 0.35 0.29\nBa\n0.65 0.65 0.71\nHf\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.16 0.16 0.69\nO\n0.84 0.84 0.31", + "slices": "Ba Ba Hf O O O O 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 o o o 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o + o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 4 o o + 1 4 + o + 1 3 o o + 1 3 o + + 1 6 o o o 2 6 - - o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o - o 2 5 o o - " + }, + { + "local_env": "P2_12_12_1\nCl (4a) Cl[As]\nCl (4a) Cl[As]\nCl (4a) Cl[As]\nAs (4a) Cl[As](Cl)Cl", + "composition": "As4Cl12", + "cif_symmetrized": "data_AsCl3\n_symmetry_space_group_name_H-M P2_12_12_1\n_cell_length_a 4.65\n_cell_length_b 10.23\n_cell_length_c 12.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 19\n_chemical_formula_structural AsCl3\n_chemical_formula_sum 'As4 Cl12'\n_cell_volume 582.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.03 0.7 0.79 1.0\n Cl Cl1 4 0.24 0.3 0.13 1.0\n Cl Cl2 4 0.24 0.14 0.37 1.0\n Cl Cl3 4 0.24 0.53 0.86 1.0\n", + "cif_p1": "data_AsCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 10.23\n_cell_length_c 12.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsCl3\n_chemical_formula_sum 'As4 Cl12'\n_cell_volume 582.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As12 1 0.03 0.7 0.79 1.0\n As As13 1 0.53 0.8 0.21 1.0\n As As14 1 0.97 0.2 0.71 1.0\n As As15 1 0.47 0.3 0.29 1.0\n Cl Cl0 1 0.24 0.53 0.86 1.0\n Cl Cl1 1 0.74 0.97 0.14 1.0\n Cl Cl2 1 0.76 0.03 0.64 1.0\n Cl Cl3 1 0.26 0.47 0.36 1.0\n Cl Cl4 1 0.24 0.3 0.13 1.0\n Cl Cl5 1 0.74 0.2 0.87 1.0\n Cl Cl6 1 0.76 0.8 0.37 1.0\n Cl Cl7 1 0.26 0.7 0.63 1.0\n Cl Cl8 1 0.24 0.14 0.37 1.0\n Cl Cl9 1 0.74 0.36 0.63 1.0\n Cl Cl10 1 0.76 0.64 0.13 1.0\n Cl Cl11 1 0.26 0.86 0.87 1.0\n", + "zmatrix": "As\nAs 1 7.5\nAs 1 6.8 2 77\nAs 2 5.2 3 38 1 -117\nCl 1 2.2 3 34 4 152\nCl 2 2.2 4 150 1 142\nCl 3 2.2 4 65 5 116\nCl 4 2.2 2 48 1 23\nCl 4 2.2 8 99 2 -73\nCl 3 2.2 7 99 5 49\nCl 2 2.2 6 99 8 48\nCl 1 2.2 5 99 8 -29\nCl 4 2.2 8 99 9 -101\nCl 3 2.2 7 99 10 -101\nCl 2 2.2 6 99 11 -101\nCl 1 2.2 5 99 12 -101", + "mbid": "mb-log-kvrh-02117", + "atom_sequences": "As As As As Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "As As As As Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 4.65 10.23 12.23 90 90 90", + "crystal_text_llm": "4.7 10.2 12.2\n90 90 90\nAs\n0.03 0.70 0.79\nAs\n0.53 0.80 0.21\nAs\n0.97 0.20 0.71\nAs\n0.47 0.30 0.29\nCl\n0.24 0.53 0.86\nCl\n0.74 0.97 0.14\nCl\n0.76 0.03 0.64\nCl\n0.26 0.47 0.36\nCl\n0.24 0.30 0.13\nCl\n0.74 0.20 0.87\nCl\n0.76 0.80 0.37\nCl\n0.26 0.70 0.63\nCl\n0.24 0.14 0.37\nCl\n0.74 0.36 0.63\nCl\n0.76 0.64 0.13\nCl\n0.26 0.86 0.87", + "slices": "As As As As Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 4 o o o 0 11 o o o 0 15 o o o 1 14 o o o 1 10 o o o 1 5 o o o 2 6 o o o 2 13 o o o 2 9 o o o 3 8 o o o 3 12 o o o 3 7 o o o " + }, + { + "local_env": "I4/mmm\nTm (1a) [Tm]1[Si@]23[Si]4[Pd@]56[Pd@]78[Si@]91[Si]1[Pd@@]%10%11[Pd@@]2([Pd@@]23[Si]([Pd@]1%112)[Si]1[Pd@]79[Pd@@]451)[Si]%10[Si]68\nPd (2d) [Pd]123[Tm]456[Si]783[Tm]394[Si]4%106[Pd]6%115[Si]5%122[Tm]2%131[Tm]165[Si]5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nSi (2e) [Tm][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Tm@]46[Si@]52[Tm@]71[Tm]8345", + "composition": "Pd2Si2Tm", + "cif_symmetrized": "data_Tm(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tm(SiPd)2\n_chemical_formula_sum 'Tm2 Si4 Pd4'\n_cell_volume 169.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tm(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 5.77\n_cell_angle_alpha 110.96\n_cell_angle_beta 110.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm(SiPd)2\n_chemical_formula_sum 'Tm1 Si2 Pd2'\n_cell_volume 84.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Si Si2 1 0.62 0.62 0.23 1.0\n Pd Pd3 1 0.75 0.25 0.5 1.0\n Pd Pd4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Tm\nSi 1 3.8\nSi 1 3.1 2 68\nPd 2 2.5 3 36 1 90\nPd 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-02118", + "atom_sequences": "Tm Si Si Pd Pd", + "atom_sequences_plusplus": "Tm Si Si Pd Pd 4.13 4.13 5.77 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nTm\n0.00 0.00 0.00\nSi\n0.38 0.38 0.77\nSi\n0.62 0.62 0.23\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Tm Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nHo (1a) P12[Ru@@]34[Ru@@]51[Ru@]16[Ru@]73[P@]34[Ho]489%10[P@]%112[Ru@@]2%12[Ru@]%13%11[P@@]39[Ru@@]3%13[Ru@]%12([P@@]%102[P@@]514)P3[P@@]678\nRu (2d) [Ru]1P234[Ho]P56([Ho]2)[Ru]2784P41([Ho]P8([Ru]32)([Ho]4)[Ru]6)[Ru]57\nP (2e) [Ho]1P234[Ru@]56[Ru@]72[Ru]283[Ru]345[Ho]452[P@@]1([Ho@]784)[Ho@@]635", + "composition": "HoP2Ru2", + "cif_symmetrized": "data_Ho(PRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 9.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(PRu)2\n_chemical_formula_sum 'Ho2 P4 Ru4'\n_cell_volume 156.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.38 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(PRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.56\n_cell_angle_alpha 111.36\n_cell_angle_beta 111.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(PRu)2\n_chemical_formula_sum 'Ho1 P2 Ru2'\n_cell_volume 78.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n P P1 1 0.38 0.38 0.75 1.0\n P P2 1 0.62 0.62 0.25 1.0\n Ru Ru3 1 0.75 0.25 0.5 1.0\n Ru Ru4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ho\nP 1 3.6\nP 1 3.1 2 67\nRu 3 2.4 2 38 1 -90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-02119", + "atom_sequences": "Ho P P Ru Ru", + "atom_sequences_plusplus": "Ho P P Ru Ru 4.05 4.05 5.56 111 111 90", + "crystal_text_llm": "4.1 4.1 5.6\n111 111 90\nHo\n0.00 0.00 0.00\nP\n0.38 0.38 0.75\nP\n0.62 0.62 0.25\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Ho P P Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P2_1/m\nO (2e) O=[Te]\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nTe (2e) [O][Te][O].[O]\nO (4f) O=[Te]", + "composition": "Ba2O6Te2", + "cif_symmetrized": "data_BaTeO3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.65\n_cell_length_b 6.07\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural BaTeO3\n_chemical_formula_sum 'Ba2 Te2 O6'\n_cell_volume 196.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.34 0.25 0.69 1.0\n Te Te1 2 0.07 0.25 0.15 1.0\n O O2 4 0.17 0.01 0.33 1.0\n O O3 2 0.35 0.75 0.9 1.0\n", + "cif_p1": "data_BaTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 6.07\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTeO3\n_chemical_formula_sum 'Ba2 Te2 O6'\n_cell_volume 196.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.66 0.75 0.31 1.0\n Ba Ba9 1 0.34 0.25 0.69 1.0\n Te Te6 1 0.93 0.75 0.85 1.0\n Te Te7 1 0.07 0.25 0.15 1.0\n O O0 1 0.17 0.49 0.33 1.0\n O O1 1 0.83 0.99 0.67 1.0\n O O2 1 0.83 0.51 0.67 1.0\n O O3 1 0.17 0.01 0.33 1.0\n O O4 1 0.65 0.25 0.1 1.0\n O O5 1 0.35 0.75 0.9 1.0\n", + "zmatrix": "Ba\nBa 1 4.6\nTe 1 3.7 2 57\nTe 2 3.7 1 57 3 -180\nO 4 1.9 1 38 2 45\nO 3 1.9 1 49 5 -122\nO 3 1.9 2 38 6 -77\nO 4 1.9 5 98 2 -4\nO 4 2.8 1 56 5 -153\nO 3 2.8 2 56 6 77", + "mbid": "mb-log-kvrh-02122", + "atom_sequences": "Ba Ba Te Te O O O O O O", + "atom_sequences_plusplus": "Ba Ba Te Te O O O O O O 4.65 6.07 7.26 90 106 90", + "crystal_text_llm": "4.7 6.1 7.3\n90 106 90\nBa\n0.66 0.75 0.31\nBa\n0.34 0.25 0.69\nTe\n0.93 0.75 0.85\nTe\n0.07 0.25 0.15\nO\n0.17 0.49 0.33\nO\n0.83 0.99 0.67\nO\n0.83 0.51 0.67\nO\n0.17 0.01 0.33\nO\n0.65 0.25 0.10\nO\n0.35 0.75 0.90", + "slices": "Ba Ba Te Te O O O O O O 0 4 o o o 0 4 + o o 0 9 o o - 0 7 o + o 0 7 + + o 0 6 o o o 0 5 o o o 1 7 o o o 1 5 - - o 1 5 o - o 1 4 o o o 1 6 - o o 1 6 o o o 1 8 o o + 2 6 o o o 2 5 o o o 2 9 + o o 3 8 - o o 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nTm (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Tm]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh][B@]12[Rh@@]34[Rh@@]51[Rh]123[Rh]4[Rh]51\nRh (3c) [B][Rh][B]", + "composition": "BRh3Tm", + "cif_symmetrized": "data_TmBRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmBRh3\n_chemical_formula_sum 'Tm1 B1 Rh3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TmBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmBRh3\n_chemical_formula_sum 'Tm1 B1 Rh3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tm\nB 1 3.6\nRh 2 2.1 1 55\nRh 2 2.1 1 55 3 -120\nRh 2 2.1 1 55 3 120", + "mbid": "mb-log-kvrh-02123", + "atom_sequences": "Tm B Rh Rh Rh", + "atom_sequences_plusplus": "Tm B Rh Rh Rh 4.19 4.19 4.19 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTm\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", + "slices": "Tm B Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@@]72[Pt@@]28[Pt]9%101[Pt@@]42[Pt@]13[Pt@@]2%10[Pt@]39[Pt@@]5([Pt@]612)[Pt@]783\nPt (3c) [Pt]1[Pt]2[Mg][Pt]345[Mg][Pt@@]61[Pt@]12[Pt]2736[Pt]4[Pt]37([Mg]1)[Pt@]52[Mg]3", + "composition": "MgPt3", + "cif_symmetrized": "data_MgPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgPt3\n_chemical_formula_sum 'Mg1 Pt3'\n_cell_volume 62.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MgPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPt3\n_chemical_formula_sum 'Mg1 Pt3'\n_cell_volume 62.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Mg\nPt 1 2.8\nPt 1 2.8 2 60\nPt 1 2.8 2 60 3 -71", + "mbid": "mb-log-kvrh-02125", + "atom_sequences": "Mg Pt Pt Pt", + "atom_sequences_plusplus": "Mg Pt Pt Pt 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Mg Pt Pt Pt 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mmm\nEr (1a) [Ge]12[Fe@]34[Fe@]51[Fe@@]16[Fe@@]73[Ge@]34[Er]489%10[Ge@]%112[Fe@@]2%12[Fe@]%13%11[Ge@@]39[Fe@@]3%13[Fe@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nFe (2d) [Er][Fe]1[Ge@]23[Er][Ge@]45[Fe]6783[Ge@@]1([Er][Ge@]8([Fe]26)[Fe]5)[Fe]47.[Er]\nGe (2e) [Ge]123[Fe]456[Fe]781[Fe]192[Fe]234[Er]345[Er]567[Er]681[Er]923[Ge]456", + "composition": "ErFe2Ge2", + "cif_symmetrized": "data_Er(FeGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 10.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(FeGe)2\n_chemical_formula_sum 'Er2 Fe4 Ge4'\n_cell_volume 159.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Er(FeGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 5.82\n_cell_angle_alpha 109.86\n_cell_angle_beta 109.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(FeGe)2\n_chemical_formula_sum 'Er1 Fe2 Ge2'\n_cell_volume 79.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Fe Fe0 1 0.25 0.75 0.5 1.0\n Fe Fe1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", + "zmatrix": "Er\nFe 1 3.2\nFe 2 2.8 1 64\nGe 3 2.3 2 53 1 77\nGe 2 2.3 3 53 4 -180", + "mbid": "mb-log-kvrh-02126", + "atom_sequences": "Er Fe Fe Ge Ge", + "atom_sequences_plusplus": "Er Fe Fe Ge Ge 3.95 3.95 5.82 109 109 90", + "crystal_text_llm": "4.0 4.0 5.8\n109 109 90\nEr\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", + "slices": "Er Fe Fe Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P6_3mc\nTe (2b) [Mg][Te][Mg].[Mg].[Mg]\nMg (2b) [Te][Mg][Te].[Te].[Te]", + "composition": "Mg2Te2", + "cif_symmetrized": "data_MgTe\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg2 Te2'\n_cell_volume 138.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 1.0 1.0\n Te Te1 2 0.33 0.67 0.37 1.0\n", + "cif_p1": "data_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg2 Te2'\n_cell_volume 138.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 1.0 1.0\n Mg Mg1 1 0.67 0.33 0.5 1.0\n Te Te2 1 0.33 0.67 0.37 1.0\n Te Te3 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "Mg\nMg 1 4.6\nTe 2 2.8 1 74\nTe 1 2.8 2 35 3 -180", + "mbid": "mb-log-kvrh-02132", + "atom_sequences": "Mg Mg Te Te", + "atom_sequences_plusplus": "Mg Mg Te Te 4.61 4.61 7.51 90 90 120", + "crystal_text_llm": "4.6 4.6 7.5\n90 90 120\nMg\n0.33 0.67 1.00\nMg\n0.67 0.33 0.50\nTe\n0.33 0.67 0.37\nTe\n0.67 0.33 0.87", + "slices": "Mg Mg Te Te 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o o + 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "P4/mmm\nNd (1a) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nCl (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Nd]2O[Bi]3O[Nd]1O[Bi](O2)O3", + "composition": "Bi2ClNdO4", + "cif_symmetrized": "data_NdBi2ClO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural NdBi2ClO4\n_chemical_formula_sum 'Nd1 Bi2 Cl1 O4'\n_cell_volume 143.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.28 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.16 1.0\n", + "cif_p1": "data_NdBi2ClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdBi2ClO4\n_chemical_formula_sum 'Nd1 Bi2 Cl1 O4'\n_cell_volume 143.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd4 1 0.0 0.0 0.0 1.0\n Bi Bi2 1 0.5 0.5 0.72 1.0\n Bi Bi3 1 0.5 0.5 0.28 1.0\n Cl Cl7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.84 1.0\n O O1 1 0.0 0.5 0.16 1.0\n O O5 1 0.5 0.0 0.16 1.0\n O O6 1 0.5 0.0 0.84 1.0\n", + "zmatrix": "Nd\nBi 1 7.2\nBi 1 3.8 2 24\nCl 3 3.4 2 54 1 0\nO 2 2.3 4 77 3 141\nO 3 2.3 1 38 4 -84\nO 3 2.3 1 38 6 169\nO 2 2.3 5 76 4 -80", + "mbid": "mb-log-kvrh-02139", + "atom_sequences": "Nd Bi Bi Cl O O O O", + "atom_sequences_plusplus": "Nd Bi Bi Cl O O O O 3.96 3.96 9.17 90 90 90", + "crystal_text_llm": "4.0 4.0 9.2\n90 90 90\nNd\n0.00 0.00 0.00\nBi\n0.50 0.50 0.72\nBi\n0.50 0.50 0.28\nCl\n0.00 0.00 0.50\nO\n0.00 0.50 0.84\nO\n0.00 0.50 0.16\nO\n0.50 0.00 0.16\nO\n0.50 0.00 0.84", + "slices": "Nd Bi Bi Cl O O O O 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 0 4 o - - 0 4 o o - 0 5 o - o 0 5 o o o 1 4 o o o 1 4 + o o 1 7 o o o 1 7 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 6 o o o 2 6 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o 3 4 o - o 3 4 o o o 4 7 - o o 4 7 - + o 4 7 o o o 4 7 o + o 5 6 - o o 5 6 - + o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "I4/mmm\nCs (1a) [S][Cs].[S][Cs].[S][Cs].[S][Cs].[S][Cs].[S].[S].[S]\nCo (2d) [Co]1[S@@]2[Co]3[Co]4562[S@]1[Co]4[S@]6[Co][S@]35\nS (2e) [Co]12[Co]3S42[Co]1[Co]34", + "composition": "Co2CsS2", + "cif_symmetrized": "data_Cs(CoS)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 13.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs(CoS)2\n_chemical_formula_sum 'Cs2 Co4 S4'\n_cell_volume 201.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n S S2 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_Cs(CoS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.47\n_cell_angle_alpha 104.73\n_cell_angle_beta 104.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(CoS)2\n_chemical_formula_sum 'Cs1 Co2 S2'\n_cell_volume 100.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n S S3 1 0.33 0.33 0.67 1.0\n S S4 1 0.67 0.67 0.33 1.0\n", + "zmatrix": "Cs\nCo 1 4.0\nCo 2 2.7 1 70\nS 2 2.2 3 53 1 110\nS 3 2.2 2 53 4 -180", + "mbid": "mb-log-kvrh-02141", + "atom_sequences": "Cs Co Co S S", + "atom_sequences_plusplus": "Cs Co Co S S 3.8 3.8 7.47 104 104 90", + "crystal_text_llm": "3.8 3.8 7.5\n104 104 90\nCs\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nS\n0.33 0.33 0.67\nS\n0.67 0.67 0.33", + "slices": "Cs Co Co S S 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P-62m\nRh (1b) [In]12[Dy]34[In]5[Dy]61[In]1[Rh]7825[In]3[Dy]1([In]47)[In]68\nRh (2c) [In]12[Dy@@]34[Dy@@]51[Dy]167[Rh]89%102[Dy]24([Dy@]31[In]7%10)[Dy]568[In]92\nIn (3f) [In]12[Rh]345[In]6[Rh]781[Dy]192[Dy@@]24[Rh@@]49[Dy]9%101[Dy@@]18[Dy]85([In]37)[Rh]691[Dy]24%108\nDy (3g) [In]1[Rh]2[In][Rh]345[Dy]672([Rh]1[In]3)[Rh]([In]7[Rh]6[In]4)[In]5", + "composition": "Dy3In3Rh3", + "cif_symmetrized": "data_DyInRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.54\n_cell_length_b 7.54\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural DyInRh\n_chemical_formula_sum 'Dy3 In3 Rh3'\n_cell_volume 193.58\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_DyInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.54\n_cell_length_b 7.54\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyInRh\n_chemical_formula_sum 'Dy3 In3 Rh3'\n_cell_volume 193.58\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.59 0.5 1.0\n Dy Dy1 1 0.59 0.0 0.5 1.0\n Dy Dy2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.67 0.33 0.0 1.0\n Rh Rh8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 7.7\nDy 1 4.0 2 12\nIn 1 3.2 3 54 2 -49\nIn 2 3.2 3 54 4 10\nIn 3 3.2 4 98 5 95\nRh 5 2.8 4 53 3 73\nRh 5 2.8 6 30 3 -114\nRh 6 2.8 4 30 1 -38", + "mbid": "mb-log-kvrh-02151", + "atom_sequences": "Dy Dy Dy In In In Rh Rh Rh", + "atom_sequences_plusplus": "Dy Dy Dy In In In Rh Rh Rh 7.54 7.54 3.94 90 90 120", + "crystal_text_llm": "7.5 7.5 3.9\n90 90 119\nDy\n0.00 0.59 0.50\nDy\n0.59 0.00 0.50\nDy\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.00\nRh\n0.33 0.67 0.00", + "slices": "Dy Dy Dy In In In Rh Rh Rh 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "I4/mmm\nTe (1a) [Te]1[Nd@]23O[Nd@]45[Nd@@]6([Te]3)O[Nd@@]31O[Nd@@]1([Nd@@](O2)([Te]3)O[Nd](O4)[Te]5)O[Nd](O6)[Te]1\nO (2d) O1[Nd]O[Nd]2O[Nd](O[Nd]1)O2\nNd (2e) [O][Nd]([O])([O])[O]", + "composition": "Nd2O2Te", + "cif_symmetrized": "data_Nd2TeO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 13.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Nd2TeO2\n_chemical_formula_sum 'Nd4 Te2 O4'\n_cell_volume 215.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.0 0.34 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Nd2TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 7.11\n_cell_angle_alpha 106.65\n_cell_angle_beta 106.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2TeO2\n_chemical_formula_sum 'Nd2 Te1 O2'\n_cell_volume 107.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd3 1 0.66 0.66 0.32 1.0\n Nd Nd4 1 0.34 0.34 0.68 1.0\n Te Te2 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.7\nTe 1 3.6 2 75\nO 2 2.3 1 38 3 -90\nO 1 2.3 2 38 4 -180", + "mbid": "mb-log-kvrh-02153", + "atom_sequences": "Nd Nd Te O O", + "atom_sequences_plusplus": "Nd Nd Te O O 4.07 4.07 7.11 106 106 90", + "crystal_text_llm": "4.1 4.1 7.1\n106 106 90\nNd\n0.66 0.66 0.32\nNd\n0.34 0.34 0.68\nTe\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", + "slices": "Nd Nd Te O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 4 - - - 2 4 - o - 2 4 - o o 2 4 o o o 2 3 - - - 2 3 o - - 2 3 o - o 2 3 o o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4_1/amd\nAs (2a) [O][As]([O])[O].[O]\nSc (2b) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nO (8h) [Sc][As]O[Sc]", + "composition": "As2O8Sc2", + "cif_symmetrized": "data_ScAsO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ScAsO4\n_chemical_formula_sum 'Sc4 As4 O16'\n_cell_volume 288.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.5 1.0\n As As1 4 0.0 0.0 0.0 1.0\n O O2 16 0.0 0.19 0.81 1.0\n", + "cif_p1": "data_ScAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.73\n_cell_angle_alpha 106.96\n_cell_angle_beta 106.96\n_cell_angle_gamma 114.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAsO4\n_chemical_formula_sum 'Sc2 As2 O8'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.12 0.88 0.25 1.0\n Sc Sc11 1 0.88 0.12 0.75 1.0\n As As4 1 0.37 0.62 0.75 1.0\n As As9 1 0.63 0.38 0.25 1.0\n O O0 1 0.19 0.63 0.94 1.0\n O O1 1 0.19 0.25 0.56 1.0\n O O3 1 0.25 0.19 0.06 1.0\n O O5 1 0.81 0.37 0.06 1.0\n O O6 1 0.63 0.19 0.44 1.0\n O O7 1 0.75 0.81 0.94 1.0\n O O8 1 0.81 0.75 0.44 1.0\n O O10 1 0.37 0.81 0.56 1.0\n", + "zmatrix": "Sc\nSc 1 7.8\nAs 1 3.7 2 28\nAs 3 3.7 2 50 1 0\nO 3 1.7 1 106 4 -163\nO 3 1.7 5 96 4 0\nO 4 1.7 6 58 3 -119\nO 4 1.7 7 117 2 124\nO 4 1.7 2 18 7 0\nO 3 1.7 6 117 5 124\nO 4 1.7 8 96 7 -124\nO 3 1.7 1 18 10 0", + "mbid": "mb-log-kvrh-02155", + "atom_sequences": "Sc Sc As As O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc As As O O O O O O O O 5.73 5.73 5.73 106 106 114", + "crystal_text_llm": "5.7 5.7 5.7\n106 106 114\nSc\n0.12 0.88 0.25\nSc\n0.88 0.12 0.75\nAs\n0.37 0.62 0.75\nAs\n0.63 0.38 0.25\nO\n0.19 0.63 0.94\nO\n0.19 0.25 0.56\nO\n0.25 0.19 0.06\nO\n0.81 0.37 0.06\nO\n0.63 0.19 0.44\nO\n0.75 0.81 0.94\nO\n0.81 0.75 0.44\nO\n0.37 0.81 0.56", + "slices": "Sc Sc As As O O O O O O O O 0 9 - o - 0 10 - o o 0 7 - o o 0 6 o + o 0 5 o + o 0 4 o o - 0 11 o o o 0 8 o + o 1 11 o - o 1 8 o o o 1 7 o o + 1 10 o - o 1 9 o - o 1 5 + o o 1 4 + o o 1 6 + o + 2 11 o o o 2 4 o o o 2 5 o o o 2 9 o o o 3 6 o o o 3 10 o o o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "C2/m\nC (1c) [N]C#N\nCl (2i) Cl[Sr][N][Sr].Cl[Sr]Cl.Cl[Sr].[C].[C]\nN (2i) [C]#N\nSr (2i) [N][Sr][N].[N].[Cl].[Cl].[Cl].[Cl]", + "composition": "CCl2N2Sr2", + "cif_symmetrized": "data_Sr2C(NCl)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.72\n_cell_length_b 4.3\n_cell_length_c 7.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sr2C(NCl)2\n_chemical_formula_sum 'Sr4 C2 N4 Cl4'\n_cell_volume 304.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.18 0.5 0.27 1.0\n C C1 2 0.0 0.0 0.5 1.0\n N N2 4 0.12 0.0 0.45 1.0\n Cl Cl3 4 0.13 0.5 0.85 1.0\n", + "cif_p1": "data_Sr2C(NCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.31\n_cell_length_c 7.34\n_cell_angle_alpha 97.14\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2C(NCl)2\n_chemical_formula_sum 'Sr2 C1 N2 Cl2'\n_cell_volume 152.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.68 0.37 0.27 1.0\n Sr Sr1 1 0.32 0.63 0.73 1.0\n C C2 1 0.0 0.0 0.5 1.0\n N N3 1 0.12 0.23 0.45 1.0\n N N4 1 0.88 0.77 0.55 1.0\n Cl Cl5 1 0.37 0.74 0.15 1.0\n Cl Cl6 1 0.63 0.26 0.85 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nC 2 3.3 1 54\nN 3 1.2 1 44 2 46\nN 2 2.6 1 40 4 180\nCl 1 3.0 4 76 5 -82\nCl 2 3.0 3 66 5 -74", + "mbid": "mb-log-kvrh-02162", + "atom_sequences": "Sr Sr C N N Cl Cl", + "atom_sequences_plusplus": "Sr Sr C N N Cl Cl 4.3 5.31 7.34 97 90 113", + "crystal_text_llm": "4.3 5.3 7.3\n97 90 113\nSr\n0.68 0.37 0.27\nSr\n0.32 0.63 0.73\nC\n0.00 0.00 0.50\nN\n0.12 0.23 0.45\nN\n0.88 0.77 0.55\nCl\n0.37 0.74 0.15\nCl\n0.63 0.26 0.85", + "slices": "Sr Sr C N N Cl Cl 0 6 o o - 0 3 o o o 0 3 + o o 0 5 o o o 0 5 o - o 0 5 + o o 0 2 + + o 0 4 o o o 1 6 - o o 1 6 o o o 1 6 o + o 1 4 - o o 1 4 o o o 1 3 o o o 1 2 o o o 1 5 o o + 2 4 - - o 2 3 o o o 2 5 o - o 2 5 - - o 2 6 o o o 2 6 - o o 3 5 o - o 3 5 o o o 3 5 - - o 3 6 o o o 3 6 - o o 4 5 + o o 4 5 o o o 4 6 + + o 4 6 o + o 4 6 o o o 5 6 - o - 5 6 o + - 5 6 o o - " + }, + { + "local_env": "I4/mmm\nLu (1a) [Ge]12[Co@]34[Co@]51[Co@@]16[Co@]73[Ge@]34[Lu]489%10[Ge@]%112[Co@@]2%12[Co@]%13%11[Ge@@]39[Co@@]3%13[Co@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nCo (2d) [Co]1[Ge@]23[Lu][Ge@]45[Co]6783[Ge@@]31[Lu][Ge@]18[Co@@]26[Lu][Co@@]51[Lu][Co@@]473\nGe (2e) [Ge]123[Co]456[Co]781[Co]192[Co]234[Lu]345[Lu]567[Lu]681[Lu]923[Ge]456", + "composition": "Co2Ge2Lu", + "cif_symmetrized": "data_Lu(CoGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 10.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(CoGe)2\n_chemical_formula_sum 'Lu2 Co4 Ge4'\n_cell_volume 154.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Lu(CoGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.74\n_cell_angle_alpha 110.02\n_cell_angle_beta 110.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(CoGe)2\n_chemical_formula_sum 'Lu1 Co2 Ge2'\n_cell_volume 77.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n Ge Ge4 1 0.63 0.63 0.25 1.0\n", + "zmatrix": "Lu\nCo 1 3.2\nCo 2 2.8 1 64\nGe 3 2.3 2 53 1 -103\nGe 2 2.3 3 53 1 -77", + "mbid": "mb-log-kvrh-02169", + "atom_sequences": "Lu Co Co Ge Ge", + "atom_sequences_plusplus": "Lu Co Co Ge Ge 3.93 3.93 5.74 110 110 90", + "crystal_text_llm": "3.9 3.9 5.7\n110 110 90\nLu\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nGe\n0.37 0.37 0.75\nGe\n0.63 0.63 0.25", + "slices": "Lu Co Co Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "P4/mmm\nEr (1a) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Br].[Br].[Br].[Br].[Br].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Er]2O[Bi]3O[Er]1O[Bi](O2)O3", + "composition": "Bi2BrErO4", + "cif_symmetrized": "data_ErBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ErBi2BrO4\n_chemical_formula_sum 'Er1 Bi2 Br1 O4'\n_cell_volume 141.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_ErBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErBi2BrO4\n_chemical_formula_sum 'Er1 Bi2 Br1 O4'\n_cell_volume 141.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er3 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.73 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.85 1.0\n O O2 1 0.5 0.0 0.15 1.0\n O O5 1 0.0 0.5 0.15 1.0\n O O6 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Er\nBi 1 7.3\nBi 1 3.7 2 26\nBr 3 3.5 2 52 1 0\nO 2 2.3 4 80 3 -142\nO 3 2.3 1 38 4 86\nO 3 2.3 1 38 6 -173\nO 2 2.3 5 75 4 82", + "mbid": "mb-log-kvrh-02170", + "atom_sequences": "Er Bi Bi Br O O O O", + "atom_sequences_plusplus": "Er Bi Bi Br O O O O 3.9 3.9 9.29 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nEr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.73\nBi\n0.50 0.50 0.27\nBr\n0.00 0.00 0.50\nO\n0.50 0.00 0.85\nO\n0.50 0.00 0.15\nO\n0.00 0.50 0.15\nO\n0.00 0.50 0.85", + "slices": "Er Bi Bi Br O O O O 0 4 - o - 0 4 o o - 0 5 - o o 0 5 o o o 0 7 o - - 0 7 o o - 0 6 o - o 0 6 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 6 o o o 2 6 + o o 2 5 o o o 2 5 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 5 - o o 3 5 o o o 3 4 - o o 3 4 o o o 3 3 + o o 3 3 o + o 3 6 o - o 3 6 o o o 3 7 o - o 3 7 o o o 4 7 o - o 4 7 o o o 4 7 + - o 4 7 + o o 4 5 o o + 5 6 o - o 5 6 o o o 5 6 + - o 5 6 + o o 6 7 o o - " + }, + { + "local_env": "P4/nmm\nCo (2a) [Pr]12[Pr]345[Co@]67[Ge@]84[Co@@]41[Pr]6[Pr]169[Co]%10%112[Ge@]23[Co]351[Co]8%112([Ge@]46%10)[Ge@@]793\nGe (2c) [Co]1234[Co]567[Pr@]83[Pr@]32[Co]291[Ge@@]45[Co]162[Pr@]78[Pr@]391\nPr (2c) [Ge]12[Pr@]34[Ge@]56[Pr@@]73[Ge]3[Co]892[Co]2%101[Ge@]1%11[Pr@@]45[Pr@]67[Ge@]45[Pr]6821[Co]%10%114[Co]3956", + "composition": "Co2Ge2Pr2", + "cif_symmetrized": "data_PrCoGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural PrCoGe\n_chemical_formula_sum 'Pr2 Co2 Ge2'\n_cell_volume 120.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.5 0.69 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.18 1.0\n", + "cif_p1": "data_PrCoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrCoGe\n_chemical_formula_sum 'Pr2 Co2 Ge2'\n_cell_volume 120.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.25 0.31 1.0\n Pr Pr1 1 0.75 0.75 0.69 1.0\n Co Co2 1 0.25 0.75 0.0 1.0\n Co Co3 1 0.75 0.25 0.0 1.0\n Ge Ge4 1 0.75 0.75 0.18 1.0\n Ge Ge5 1 0.25 0.25 0.82 1.0\n", + "zmatrix": "Pr\nPr 1 3.9\nCo 1 3.0 2 97\nCo 3 2.9 1 61 2 94\nGe 3 2.4 4 53 1 83\nGe 2 3.1 1 59 5 180", + "mbid": "mb-log-kvrh-02173", + "atom_sequences": "Pr Pr Co Co Ge Ge", + "atom_sequences_plusplus": "Pr Pr Co Co Ge Ge 4.16 4.16 6.98 90 90 90", + "crystal_text_llm": "4.2 4.2 7.0\n90 90 90\nPr\n0.25 0.25 0.31\nPr\n0.75 0.75 0.69\nCo\n0.25 0.75 0.00\nCo\n0.75 0.25 0.00\nGe\n0.75 0.75 0.18\nGe\n0.25 0.25 0.82", + "slices": "Pr Pr Co Co Ge Ge 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 4 o o o 1 4 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o o 2 4 o o o 2 5 o o - 2 5 o + - 3 5 o o - 3 5 + o - 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P4/mmm\nTb (1a) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nCl (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Tb]2O[Bi]3O[Tb]1O[Bi](O2)O3", + "composition": "Bi2ClO4Tb", + "cif_symmetrized": "data_TbBi2ClO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 9.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TbBi2ClO4\n_chemical_formula_sum 'Tb1 Bi2 Cl1 O4'\n_cell_volume 138.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.28 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_TbBi2ClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 9.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbBi2ClO4\n_chemical_formula_sum 'Tb1 Bi2 Cl1 O4'\n_cell_volume 138.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 1.0 1.0\n Bi Bi4 1 0.5 0.5 0.28 1.0\n Bi Bi7 1 0.5 0.5 0.72 1.0\n Cl Cl5 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.5 0.0 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O6 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Tb\nBi 1 7.1\nBi 1 3.7 2 25\nCl 3 3.4 2 54 1 0\nO 2 2.3 4 79 3 -141\nO 2 2.3 5 76 4 81\nO 3 2.3 1 38 4 -86\nO 3 2.3 1 38 7 172", + "mbid": "mb-log-kvrh-02178", + "atom_sequences": "Tb Bi Bi Cl O O O O", + "atom_sequences_plusplus": "Tb Bi Bi Cl O O O O 3.91 3.91 9.09 90 90 90", + "crystal_text_llm": "3.9 3.9 9.1\n90 90 90\nTb\n0.00 0.00 1.00\nBi\n0.50 0.50 0.28\nBi\n0.50 0.50 0.72\nCl\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.85", + "slices": "Tb Bi Bi Cl O O O O 0 6 - o o 0 6 o o o 0 5 - o + 0 5 o o + 0 7 o - o 0 7 o o o 0 4 o - + 0 4 o o + 1 4 o o o 1 4 + o o 1 5 o o o 1 5 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 7 o o o 2 7 + o o 2 6 o o o 2 6 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 7 o - o 3 7 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 7 o o - 5 6 o o - 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "P-3m1\nPr (2c) [Al]1[Si]2[Al][Si]3[Pr]452([Si]1[Al]3)[Si]1[Si][Si]5[Si][Si]4[Si]1\nSi (2d) [Al][Si]1([Al])([Pr])([Pr])[Al][Pr][Al]1\nSi (2d) [Pr]1234[Pr]567[Pr]891[Si]1%102[Pr]2%11%124[Si]435[Pr]3572[Si]268[Pr]91%113[Si]%10%12452\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", + "composition": "Al2Pr2Si4", + "cif_symmetrized": "data_PrAlSi2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 11.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural PrAlSi2\n_chemical_formula_sum 'Pr2 Al2 Si4'\n_cell_volume 169.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.18 1.0\n Al Al1 2 0.33 0.67 0.58 1.0\n Si Si2 2 0.33 0.67 1.0 1.0\n Si Si3 2 0.33 0.67 0.36 1.0\n", + "cif_p1": "data_PrAlSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 11.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAlSi2\n_chemical_formula_sum 'Pr2 Al2 Si4'\n_cell_volume 169.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.18 1.0\n Pr Pr1 1 0.0 0.0 0.82 1.0\n Al Al2 1 0.67 0.33 0.42 1.0\n Al Al3 1 0.33 0.67 0.58 1.0\n Si Si4 1 0.67 0.33 0.64 1.0\n Si Si5 1 0.33 0.67 1.0 1.0\n Si Si6 1 0.67 0.33 0.0 1.0\n Si Si7 1 0.33 0.67 0.36 1.0\n", + "zmatrix": "Pr\nPr 1 7.1\nAl 1 3.6 2 43\nAl 3 3.1 2 43 1 85\nSi 4 2.5 3 54 2 37\nSi 2 3.1 4 87 5 102\nSi 1 3.1 3 87 4 136\nSi 3 2.5 4 54 1 37", + "mbid": "mb-log-kvrh-02182", + "atom_sequences": "Pr Pr Al Al Si Si Si Si", + "atom_sequences_plusplus": "Pr Pr Al Al Si Si Si Si 4.18 4.18 11.2 90 90 120", + "crystal_text_llm": "4.2 4.2 11.2\n90 90 119\nPr\n0.00 0.00 0.18\nPr\n0.00 0.00 0.82\nAl\n0.67 0.33 0.42\nAl\n0.33 0.67 0.58\nSi\n0.67 0.33 0.64\nSi\n0.33 0.67 1.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.36", + "slices": "Pr Pr Al Al Si Si Si Si 0 5 - - - 0 5 o - - 0 5 o o - 0 7 - - o 0 7 o - o 0 7 o o o 0 6 - o o 0 6 - - o 0 6 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o o 1 4 - - o 1 4 o o o 1 6 - o + 1 6 - - + 1 6 o o + 2 7 o o o 2 7 o - o 2 7 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 7 o o o 5 6 - o + 5 6 o o + 5 6 o + + " + }, + { + "local_env": "C2/m\nF (2i) FF\nF (2i) FF", + "composition": "F4", + "cif_symmetrized": "data_F2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.5\n_cell_length_b 3.28\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural F2\n_chemical_formula_sum F8\n_cell_volume 127.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 4 0.01 0.5 0.6 1.0\n F F1 4 0.05 0.0 0.1 1.0\n", + "cif_p1": "data_F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 7.25\n_cell_angle_alpha 79.53\n_cell_angle_beta 79.53\n_cell_angle_gamma 61.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural F2\n_chemical_formula_sum F4\n_cell_volume 64.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.51 0.51 0.4 1.0\n F F1 1 0.95 0.95 0.1 1.0\n F F2 1 0.49 0.49 0.6 1.0\n F F3 1 0.05 0.05 0.9 1.0\n", + "zmatrix": "F\nF 1 2.9\nF 1 1.4 2 127\nF 3 2.9 1 127 2 180", + "mbid": "mb-log-kvrh-02191", + "atom_sequences": "F F F F", + "atom_sequences_plusplus": "F F F F 3.2 3.2 7.25 79 79 61", + "crystal_text_llm": "3.2 3.2 7.3\n79 79 61\nF\n0.51 0.51 0.40\nF\n0.95 0.95 0.10\nF\n0.49 0.49 0.60\nF\n0.05 0.05 0.90", + "slices": "F F F F 0 2 o o o 1 3 + + - " + }, + { + "local_env": "P4/mmm\nSm (1a) [O][Sm]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Sm]2O[Bi]3O[Sm]1O[Bi](O2)O3", + "composition": "Bi2BrO4Sm", + "cif_symmetrized": "data_SmBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SmBi2BrO4\n_chemical_formula_sum 'Sm1 Bi2 Br1 O4'\n_cell_volume 147.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_SmBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmBi2BrO4\n_chemical_formula_sum 'Sm1 Bi2 Br1 O4'\n_cell_volume 147.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Bi Bi6 1 0.5 0.5 0.73 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.15 1.0\n O O1 1 0.5 0.0 0.85 1.0\n O O2 1 0.0 0.5 0.85 1.0\n O O5 1 0.0 0.5 0.15 1.0\n", + "zmatrix": "Sm\nBi 1 3.8\nBi 2 4.3 1 132\nBr 3 3.5 2 52 1 0\nO 2 2.3 1 38 4 85\nO 3 2.3 4 79 2 -141\nO 3 2.3 6 76 4 81\nO 2 2.3 1 38 5 -170", + "mbid": "mb-log-kvrh-02207", + "atom_sequences": "Sm Bi Bi Br O O O O", + "atom_sequences_plusplus": "Sm Bi Bi Br O O O O 3.96 3.96 9.4 90 90 90", + "crystal_text_llm": "4.0 4.0 9.4\n90 90 90\nSm\n0.00 0.00 0.00\nBi\n0.50 0.50 0.27\nBi\n0.50 0.50 0.73\nBr\n0.00 0.00 0.50\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.85\nO\n0.00 0.50 0.15", + "slices": "Sm Bi Bi Br O O O O 0 5 - o - 0 5 o o - 0 4 - o o 0 4 o o o 0 6 o - - 0 6 o o - 0 7 o - o 0 7 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 6 o o o 2 6 + o o 2 5 o o o 2 5 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 4 - o o 3 4 o o o 3 5 - o o 3 5 o o o 3 3 + o o 3 3 o + o 3 7 o - o 3 7 o o o 3 6 o - o 3 6 o o o 4 7 o - o 4 7 o o o 4 7 + - o 4 7 + o o 5 6 o - o 5 6 o o o 5 6 + - o 5 6 + o o " + }, + { + "local_env": "I4/mmm\nSm (1a) P12[Co@@]34[Co@@]51[Co@]16[Co@]73[P@]34[Sm]489%10[P@]%112[Co@]2%12[Co@@]%13%11[P@@]39[Co@@]3%13[Co@@]%12([P@@]%102[P@@]514)P3[P@@]678\nCo (2d) [Co]1P234[Sm]P56([Sm]2)[Co]2784P41([Sm]P8([Co]32)([Sm]4)[Co]6)[Co]57\nP (2e) [Sm]1P234[Co@]56[Co@]72[Co]283[Co]345[Sm]452[P@@]1([Sm@]784)[Sm@@]635", + "composition": "Co2P2Sm", + "cif_symmetrized": "data_Sm(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm(CoP)2\n_chemical_formula_sum 'Sm2 Co4 P4'\n_cell_volume 144.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Sm(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.53\n_cell_angle_alpha 110.54\n_cell_angle_beta 110.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(CoP)2\n_chemical_formula_sum 'Sm1 Co2 P2'\n_cell_volume 72.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n P P3 1 0.37 0.37 0.74 1.0\n P P4 1 0.63 0.63 0.26 1.0\n", + "zmatrix": "Sm\nCo 1 3.1\nCo 2 2.7 1 64\nP 3 2.3 2 52 1 -100\nP 2 2.3 3 52 1 -80", + "mbid": "mb-log-kvrh-02211", + "atom_sequences": "Sm Co Co P P", + "atom_sequences_plusplus": "Sm Co Co P P 3.88 3.88 5.53 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 90\nSm\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nP\n0.37 0.37 0.74\nP\n0.63 0.63 0.26", + "slices": "Sm Co Co P P 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "P4/mmm\nEr (1a) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nI (1b) [I].[I].[I].[I].[I].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Er]2O[Bi]3O[Er]1O[Bi](O2)O3", + "composition": "Bi2ErIO4", + "cif_symmetrized": "data_ErBi2IO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 9.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ErBi2IO4\n_chemical_formula_sum 'Er1 Bi2 I1 O4'\n_cell_volume 150.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.26 1.0\n I I2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.14 1.0\n", + "cif_p1": "data_ErBi2IO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 9.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErBi2IO4\n_chemical_formula_sum 'Er1 Bi2 I1 O4'\n_cell_volume 150.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.0 0.0 0.0 1.0\n Bi Bi0 1 0.5 0.5 0.74 1.0\n Bi Bi1 1 0.5 0.5 0.26 1.0\n I I5 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.14 1.0\n O O4 1 0.0 0.5 0.86 1.0\n O O6 1 0.5 0.0 0.86 1.0\n O O7 1 0.5 0.0 0.14 1.0\n", + "zmatrix": "Er\nBi 1 7.7\nBi 1 3.7 2 27\nI 2 3.7 3 49 1 0\nO 3 2.3 1 38 4 -86\nO 2 2.3 4 82 3 142\nO 2 2.3 6 76 4 -83\nO 3 2.3 1 38 5 173", + "mbid": "mb-log-kvrh-02230", + "atom_sequences": "Er Bi Bi I O O O O", + "atom_sequences_plusplus": "Er Bi Bi I O O O O 3.93 3.93 9.71 90 90 90", + "crystal_text_llm": "3.9 3.9 9.7\n90 90 90\nEr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.74\nBi\n0.50 0.50 0.26\nI\n0.00 0.00 0.50\nO\n0.00 0.50 0.14\nO\n0.00 0.50 0.86\nO\n0.50 0.00 0.86\nO\n0.50 0.00 0.14", + "slices": "Er Bi Bi I O O O O 0 6 - o - 0 6 o o - 0 7 - o o 0 7 o o o 0 5 o - - 0 5 o o - 0 4 o - o 0 4 o o o 1 5 o o o 1 5 + o o 1 6 o o o 1 6 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 7 - o o 3 7 o o o 3 6 - o o 3 6 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 5 o - o 3 5 o o o 4 7 - o o 4 7 - + o 4 7 o o o 4 7 o + o 4 5 o o - 5 6 - o o 5 6 - + o 5 6 o o o 5 6 o + o 6 7 o o + " + }, + { + "local_env": "P-62c\nPt (2b) [Al]12[Hf]34[Al]5[Hf]61[Al]1[Pt]7825[Al]3[Hf]1([Al]47)[Al]68\nPt (4f) [Pt]12[Hf]3456[Hf]7891[Pt]1%10%114[Hf]4%122[Al]231[Hf]136[Al]57%10[Hf]591[Al]8%114[Hf]%12235\nAl (6g) [Al]12345[Pt]678[Hf]9%10%114[Pt]4%121[Hf]1569[Hf]567[Pt]793[Hf]341[Hf]1%11%12[Pt]42([Hf]8%105[Al]694)[Al]731\nHf (6h) [Al]1[Pt]2[Al][Pt]345[Hf]672([Pt]1[Al]3)[Al]([Pt]6[Al]5)[Pt]7[Al]4", + "composition": "Al6Hf6Pt6", + "cif_symmetrized": "data_HfAlPt\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.07\n_cell_length_b 7.07\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural HfAlPt\n_chemical_formula_sum 'Hf6 Al6 Pt6'\n_cell_volume 317.27\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.02 0.61 0.75 1.0\n Al Al1 6 0.0 0.26 0.0 1.0\n Pt Pt2 4 0.33 0.67 0.03 1.0\n Pt Pt3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_HfAlPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.07\n_cell_length_b 7.07\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAlPt\n_chemical_formula_sum 'Hf6 Al6 Pt6'\n_cell_volume 317.33\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.42 0.39 0.25 1.0\n Hf Hf1 1 0.98 0.58 0.25 1.0\n Hf Hf2 1 0.61 0.02 0.25 1.0\n Hf Hf3 1 0.02 0.61 0.75 1.0\n Hf Hf4 1 0.39 0.42 0.75 1.0\n Hf Hf5 1 0.58 0.98 0.75 1.0\n Al Al6 1 0.26 0.0 0.0 1.0\n Al Al7 1 0.74 0.74 0.0 1.0\n Al Al8 1 0.0 0.26 1.0 1.0\n Al Al9 1 0.26 0.0 0.5 1.0\n Al Al10 1 0.74 0.74 0.5 1.0\n Al Al11 1 0.0 0.26 0.5 1.0\n Pt Pt12 1 0.0 0.0 0.25 1.0\n Pt Pt13 1 1.0 1.0 0.75 1.0\n Pt Pt14 1 0.33 0.67 0.03 1.0\n Pt Pt15 1 0.33 0.67 0.47 1.0\n Pt Pt16 1 0.67 0.33 0.53 1.0\n Pt Pt17 1 0.67 0.33 0.97 1.0\n", + "zmatrix": "Hf\nHf 1 3.5\nHf 1 3.5 2 60\nHf 1 5.3 2 123 3 123\nHf 4 3.5 1 44 2 -49\nHf 4 3.5 5 60 1 -91\nAl 3 3.0 1 55 2 -132\nAl 1 3.0 2 55 7 -94\nAl 4 3.0 5 55 6 -132\nAl 3 3.0 1 55 5 41\nAl 1 3.0 5 52 2 -40\nAl 4 3.0 5 55 10 -8\nPt 7 2.6 10 45 12 -30\nPt 11 2.6 6 61 5 -111\nPt 8 2.7 1 59 11 -110\nPt 12 2.7 11 30 1 -108\nPt 10 2.7 11 30 5 -108\nPt 5 2.8 17 71 10 110", + "mbid": "mb-log-kvrh-02237", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Pt Pt Pt Pt Pt Pt 7.07 7.07 7.33 90 90 119", + "crystal_text_llm": "7.1 7.1 7.3\n90 90 119\nHf\n0.42 0.39 0.25\nHf\n0.98 0.58 0.25\nHf\n0.61 0.02 0.25\nHf\n0.02 0.61 0.75\nHf\n0.39 0.42 0.75\nHf\n0.58 0.98 0.75\nAl\n0.26 0.00 0.00\nAl\n0.74 0.74 0.00\nAl\n0.00 0.26 1.00\nAl\n0.26 0.00 0.50\nAl\n0.74 0.74 0.50\nAl\n0.00 0.26 0.50\nPt\n0.00 0.00 0.25\nPt\n1.00 1.00 0.75\nPt\n0.33 0.67 0.03\nPt\n0.33 0.67 0.47\nPt\n0.67 0.33 0.53\nPt\n0.67 0.33 0.97", + "slices": "Hf Hf Hf Hf Hf Hf Al Al Al Al Al Al Pt Pt Pt Pt Pt Pt 0 8 o o - 0 12 o o o 0 11 o o o 0 14 o o o 0 15 o o o 0 6 o o o 0 17 o o - 0 16 o o o 0 9 o o o 0 7 o o o 0 10 o o o 1 17 o o - 1 16 o o o 1 7 o o o 1 12 + + o 1 10 o o o 1 8 + o - 1 11 + o o 1 6 + + o 1 14 + o o 1 9 + + o 1 15 + o o 2 6 o o o 2 14 o - o 2 9 o o o 2 15 o - o 2 17 o o - 2 16 o o o 2 7 o - o 2 12 + o o 2 10 o - o 2 8 + o - 2 11 + o o 3 16 - o o 3 17 - o o 3 10 - o o 3 7 - o + 3 13 - o o 3 11 o o o 3 8 o o o 3 9 o + o 3 15 o o o 3 6 o + + 3 14 o o + 4 11 o o o 4 8 o o o 4 13 - - o 4 15 o o o 4 14 o o + 4 16 o o o 4 9 o o o 4 6 o o + 4 17 o o o 4 10 o o o 4 7 o o + 5 15 o o o 5 14 o o + 5 16 o + o 5 9 o + o 5 6 o + + 5 17 o + o 5 10 o o o 5 7 o o + 5 11 + + o 5 8 + + o 5 13 o o o 6 13 - - - 6 7 - - o 6 8 o o - 6 12 o o o 6 14 o - o 6 17 o o - 7 14 o o o 7 17 o o - 7 8 + + - 7 13 o o - 7 12 + + o 8 17 - o o 8 13 - - o 8 12 o o + 8 14 o o + 9 10 - - o 9 13 - - o 9 12 o o o 9 11 o o o 9 15 o - o 9 16 o o o 10 15 o o o 10 16 o o o 10 12 + + o 10 11 + + o 10 13 o o o 11 16 - o o 11 12 o o o 11 13 - - o 11 15 o o o 14 15 o o o 16 17 o o o " + }, + { + "local_env": "I-42d\nBe (2a) [As][Be][As].[As].[As]\nGe (2b) [As][Ge]([As])([As])[As]\nAs (4d) [Be][As]([Ge])[Be].[Ge]", + "composition": "As4Be2Ge2", + "cif_symmetrized": "data_BeGeAs2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 10.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural BeGeAs2\n_chemical_formula_sum 'Be4 Ge4 As8'\n_cell_volume 325.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n As As2 8 0.22 0.75 0.12 1.0\n", + "cif_p1": "data_BeGeAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 6.69\n_cell_angle_alpha 114.06\n_cell_angle_beta 114.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeGeAs2\n_chemical_formula_sum 'Be2 Ge2 As4'\n_cell_volume 162.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.5 0.5 0.0 1.0\n As As4 1 0.12 0.66 0.75 1.0\n As As5 1 0.91 0.88 0.25 1.0\n As As6 1 0.62 0.09 0.75 1.0\n As As7 1 0.34 0.38 0.25 1.0\n", + "zmatrix": "Be\nBe 1 3.9\nGe 2 3.9 1 60\nGe 1 3.9 2 60 3 -71\nAs 2 2.3 3 93 1 92\nAs 4 2.5 3 90 2 93\nAs 3 2.5 5 63 1 -104\nAs 2 2.3 1 32 4 -35", + "mbid": "mb-log-kvrh-02240", + "atom_sequences": "Be Be Ge Ge As As As As", + "atom_sequences_plusplus": "Be Be Ge Ge As As As As 5.45 5.45 6.69 114 114 90", + "crystal_text_llm": "5.5 5.5 6.7\n114 114 90\nBe\n0.00 0.00 0.00\nBe\n0.25 0.75 0.50\nGe\n0.75 0.25 0.50\nGe\n0.50 0.50 0.00\nAs\n0.12 0.66 0.75\nAs\n0.91 0.88 0.25\nAs\n0.62 0.09 0.75\nAs\n0.34 0.38 0.25", + "slices": "Be Be Ge Ge As As As As 0 5 - - o 0 6 - o - 0 4 o - - 0 7 o o o 1 4 o o o 1 5 - o o 1 7 o o o 1 6 o + o 2 6 o o o 2 7 o o o 2 5 o - o 2 4 + o o 3 7 o o o 3 4 o o - 3 6 o o - 3 5 o o o " + }, + { + "local_env": "P4/mmm\nTb (1a) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nI (1b) [I].[I].[I].[I].[I].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Tb]2O[Bi]3O[Tb]1O[Bi](O2)O3", + "composition": "Bi2IO4Tb", + "cif_symmetrized": "data_TbBi2IO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TbBi2IO4\n_chemical_formula_sum 'Tb1 Bi2 I1 O4'\n_cell_volume 152.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.26 1.0\n I I2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.14 1.0\n", + "cif_p1": "data_TbBi2IO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbBi2IO4\n_chemical_formula_sum 'Tb1 Bi2 I1 O4'\n_cell_volume 152.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb5 1 0.0 0.0 1.0 1.0\n Bi Bi1 1 0.5 0.5 0.26 1.0\n Bi Bi3 1 0.5 0.5 0.74 1.0\n I I7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.86 1.0\n O O2 1 0.5 0.0 0.86 1.0\n O O4 1 0.0 0.5 0.14 1.0\n O O6 1 0.5 0.0 0.14 1.0\n", + "zmatrix": "Tb\nBi 1 7.8\nBi 1 3.7 2 27\nI 3 3.7 2 50 1 0\nO 3 2.3 1 38 4 86\nO 3 2.3 1 38 5 -171\nO 2 2.3 4 81 3 -141\nO 2 2.3 7 76 4 83", + "mbid": "mb-log-kvrh-02256", + "atom_sequences": "Tb Bi Bi I O O O O", + "atom_sequences_plusplus": "Tb Bi Bi I O O O O 3.95 3.95 9.74 90 90 90", + "crystal_text_llm": "4.0 4.0 9.7\n90 90 90\nTb\n0.00 0.00 1.00\nBi\n0.50 0.50 0.26\nBi\n0.50 0.50 0.74\nI\n0.00 0.00 0.50\nO\n0.00 0.50 0.86\nO\n0.50 0.00 0.86\nO\n0.00 0.50 0.14\nO\n0.50 0.00 0.14", + "slices": "Tb Bi Bi I O O O O 0 5 - o o 0 5 o o o 0 7 - o + 0 7 o o + 0 4 o - o 0 4 o o o 0 6 o - + 0 6 o o + 1 6 o o o 1 6 + o o 1 7 o o o 1 7 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 3 3 + o o 3 3 o + o 3 6 o - o 3 6 o o o 3 4 o - o 3 4 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 6 o o + 5 7 o o + 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "P4/mmm\nDy (1a) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Dy]2O[Bi]3O[Dy]1O[Bi](O2)O3", + "composition": "Bi2BrDyO4", + "cif_symmetrized": "data_DyBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural DyBi2BrO4\n_chemical_formula_sum 'Dy1 Bi2 Br1 O4'\n_cell_volume 142.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_DyBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyBi2BrO4\n_chemical_formula_sum 'Dy1 Bi2 Br1 O4'\n_cell_volume 142.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Bi Bi2 1 0.5 0.5 0.27 1.0\n Bi Bi6 1 0.5 0.5 0.73 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.85 1.0\n O O1 1 0.0 0.5 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O5 1 0.5 0.0 0.15 1.0\n", + "zmatrix": "Dy\nBi 1 3.7\nBi 2 4.3 1 132\nBr 2 3.5 3 52 1 0\nO 3 2.3 4 80 2 141\nO 2 2.3 1 38 4 -86\nO 3 2.3 5 76 4 -82\nO 2 2.3 1 38 6 172", + "mbid": "mb-log-kvrh-02259", + "atom_sequences": "Dy Bi Bi Br O O O O", + "atom_sequences_plusplus": "Dy Bi Bi Br O O O O 3.92 3.92 9.32 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nDy\n0.00 0.00 0.00\nBi\n0.50 0.50 0.27\nBi\n0.50 0.50 0.73\nBr\n0.00 0.00 0.50\nO\n0.00 0.50 0.85\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.85\nO\n0.50 0.00 0.15", + "slices": "Dy Bi Bi Br O O O O 0 6 - o - 0 6 o o - 0 7 - o o 0 7 o o o 0 4 o - - 0 4 o o - 0 5 o - o 0 5 o o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 7 - o o 3 7 o o o 3 6 - o o 3 6 o o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o 3 4 o - o 3 4 o o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o 4 5 o o + 5 7 - o o 5 7 - + o 5 7 o o o 5 7 o + o 6 7 o o + " + }, + { + "local_env": "P4/mmm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Y]2O[Bi]3O[Y]1O[Bi](O2)O3", + "composition": "Bi2BrO4Y", + "cif_symmetrized": "data_YBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural YBi2BrO4\n_chemical_formula_sum 'Y1 Bi2 Br1 O4'\n_cell_volume 143.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_YBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBi2BrO4\n_chemical_formula_sum 'Y1 Bi2 Br1 O4'\n_cell_volume 143.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y7 1 0.0 0.0 0.0 1.0\n Bi Bi2 1 0.5 0.5 0.73 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Br Br6 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.85 1.0\n O O1 1 0.0 0.5 0.15 1.0\n O O3 1 0.5 0.0 0.15 1.0\n O O5 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Y\nBi 1 7.4\nBi 1 3.7 2 26\nBr 2 3.5 3 52 1 0\nO 2 2.3 4 80 3 -141\nO 3 2.3 1 38 4 -86\nO 3 2.3 1 38 6 172\nO 2 2.3 5 76 4 82", + "mbid": "mb-log-kvrh-02260", + "atom_sequences": "Y Bi Bi Br O O O O", + "atom_sequences_plusplus": "Y Bi Bi Br O O O O 3.92 3.92 9.34 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nY\n0.00 0.00 0.00\nBi\n0.50 0.50 0.73\nBi\n0.50 0.50 0.27\nBr\n0.00 0.00 0.50\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.15\nO\n0.00 0.50 0.85", + "slices": "Y Bi Bi Br O O O O 0 4 - o - 0 4 o o - 0 6 - o o 0 6 o o o 0 7 o - - 0 7 o o - 0 5 o - o 0 5 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 6 o o o 2 6 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o 3 7 o - o 3 7 o o o 4 7 o - o 4 7 o o o 4 7 + - o 4 7 + o o 4 6 o o + 5 6 - o o 5 6 - + o 5 6 o o o 5 6 o + o 5 7 o o - " + }, + { + "local_env": "Pnma\nCa (4c) [Al]1[Au]2[Al][Au]3[Al][Au@@]45[Al][Au]1[Al][Au]([Ca]2)([Ca]3)([Al]4)[Ca]5\nAl (4c) [Ca]1[Au]2[Ca][Al]342[Au@@]21[Ca][Au@]14[Ca][Au@]3([Ca]2)[Ca]1\nAu (4c) [Ca][Au]1234[Al][Ca][Al]2[Ca][Al]3[Ca][Al]4[Ca]1", + "composition": "Al4Au4Ca4", + "cif_symmetrized": "data_CaAlAu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.34\n_cell_length_b 4.56\n_cell_length_c 7.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaAlAu\n_chemical_formula_sum 'Ca4 Al4 Au4'\n_cell_volume 260.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.01 0.25 0.32 1.0\n Al Al1 4 0.15 0.25 0.93 1.0\n Au Au2 4 0.21 0.75 0.11 1.0\n", + "cif_p1": "data_CaAlAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 7.34\n_cell_length_c 7.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlAu\n_chemical_formula_sum 'Ca4 Al4 Au4'\n_cell_volume 260.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.01 0.68 1.0\n Ca Ca1 1 0.25 0.51 0.82 1.0\n Ca Ca2 1 0.75 0.99 0.32 1.0\n Ca Ca3 1 0.75 0.49 0.18 1.0\n Al Al4 1 0.75 0.85 0.93 1.0\n Al Al5 1 0.25 0.15 0.07 1.0\n Al Al6 1 0.25 0.65 0.43 1.0\n Al Al7 1 0.75 0.35 0.57 1.0\n Au Au8 1 0.25 0.79 0.11 1.0\n Au Au9 1 0.75 0.21 0.89 1.0\n Au Au10 1 0.75 0.71 0.61 1.0\n Au Au11 1 0.25 0.29 0.39 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 2 5.7 1 113\nCa 3 3.8 2 67 1 0\nAl 2 3.4 3 59 4 134\nAl 4 3.4 1 59 2 -134\nAl 2 3.2 4 32 3 55\nAl 4 3.2 2 32 7 180\nAu 7 2.7 3 60 4 -73\nAu 8 2.7 1 60 2 73\nAu 8 2.7 5 30 7 46\nAu 7 2.7 6 30 8 -46", + "mbid": "mb-log-kvrh-02277", + "atom_sequences": "Ca Ca Ca Ca Al Al Al Al Au Au Au Au", + "atom_sequences_plusplus": "Ca Ca Ca Ca Al Al Al Al Au Au Au Au 4.56 7.34 7.81 90 90 90", + "crystal_text_llm": "4.6 7.3 7.8\n90 90 90\nCa\n0.25 0.01 0.68\nCa\n0.25 0.51 0.82\nCa\n0.75 0.99 0.32\nCa\n0.75 0.49 0.18\nAl\n0.75 0.85 0.93\nAl\n0.25 0.15 0.07\nAl\n0.25 0.65 0.43\nAl\n0.75 0.35 0.57\nAu\n0.25 0.79 0.11\nAu\n0.75 0.21 0.89\nAu\n0.75 0.71 0.61\nAu\n0.25 0.29 0.39", + "slices": "Ca Ca Ca Ca Al Al Al Al Au Au Au Au 0 10 - - o 0 10 o - o 0 2 - - o 0 2 o - o 0 4 - - o 0 4 o - o 0 7 - o o 0 7 o o o 0 9 - o o 0 9 o o o 0 6 o - o 0 8 o - + 0 1 o - o 0 1 o o o 0 11 o o o 0 5 o o + 1 7 - o o 1 7 o o o 1 3 - o + 1 3 o o + 1 9 - o o 1 9 o o o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 11 o o o 1 5 o o + 1 6 o o o 1 8 o o + 2 8 o o o 2 8 + o o 2 6 o o o 2 6 + o o 2 5 o + o 2 5 + + o 2 11 o + o 2 11 + + o 2 3 o o o 2 3 o + o 2 4 o o - 2 10 o o o 2 9 o + - 2 7 o + o 3 5 o o o 3 5 + o o 3 11 o o o 3 11 + o o 3 8 o o o 3 8 + o o 3 6 o o o 3 6 + o o 3 9 o o - 3 7 o o o 3 4 o o - 3 10 o o o 4 8 o o + 4 8 + o + 4 10 o o o 4 9 o + o 5 9 - o - 5 9 o o - 5 8 o - o 5 11 o o o 6 10 - o o 6 10 o o o 6 11 o o o 6 8 o o o 7 11 o o o 7 11 + o o 7 9 o o o 7 10 o o o " + }, + { + "local_env": "P-1\nS (2i) [S][Re]([S@@]1[Re]([Re]1([S])[S])[S])[S]\nS (2i) [S][Re]([S@]1[Re]([Re]1([S])[S])[S])[S]\nS (2i) [S][Re]([S]([Re]([S])[S])[Re]([S])[S])[S]\nS (2i) [S][Re]([S]([Re]([S])[S])[Re]([S])[S])[S]\nS (2i) [S][Re]12([S])[S@@]3[Re@]1([Re@]23[S])[S]\nS (2i) [S][Re]12([S])[S@@]3[Re@]1([Re@]23[S])[S]\nRe (2i) [S][Re]123([S])S[Re]4[S@@]3[Re@@]34[S@]2[Re]3S1\nRe (2i) [S][Re]123([S])S[Re]4[S@@]3[Re@]34[S@]2[Re]3S1\nRe (2i) [S][Re]123([S])S[Re][S@@]2[Re]2[S@]3[Re]2S1\nRe (2i) [S][Re]123([S])S[Re][S@]2[Re]2[S@@]3[Re]2S1\nS (2i) [S][Re]1[Re]2[S]1[Re]2[S]\nS (2i) [S][Re]1[Re]2[S]1[Re]2[S]", + "composition": "Re8S16", + "cif_symmetrized": "data_ReS2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.42\n_cell_length_b 6.52\n_cell_length_c 7.04\n_cell_angle_alpha 91.78\n_cell_angle_beta 103.97\n_cell_angle_gamma 118.84\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ReS2\n_chemical_formula_sum 'Re4 S8'\n_cell_volume 246.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.06 0.31 0.49 1.0\n Re Re1 2 0.49 0.29 0.5 1.0\n S S2 2 0.22 0.11 0.7 1.0\n S S3 2 0.25 0.87 0.32 1.0\n S S4 2 0.26 0.39 0.24 1.0\n S S5 2 0.27 0.65 0.73 1.0\n", + "cif_p1": "data_ReS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.52\n_cell_length_c 13.87\n_cell_angle_alpha 77.56\n_cell_angle_beta 89.47\n_cell_angle_gamma 61.16\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReS2\n_chemical_formula_sum 'Re8 S16'\n_cell_volume 493.89\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.19 0.07 0.25 1.0\n Re Re1 1 0.31 0.44 0.25 1.0\n Re Re2 1 0.76 0.04 0.25 1.0\n Re Re3 1 0.69 0.56 0.75 1.0\n Re Re4 1 0.81 0.93 0.75 1.0\n Re Re5 1 0.26 0.53 0.75 1.0\n Re Re6 1 0.74 0.47 0.25 1.0\n Re Re7 1 0.24 0.96 0.75 1.0\n S S8 1 0.91 0.71 0.16 1.0\n S S9 1 0.6 0.78 0.87 1.0\n S S10 1 0.37 0.75 0.15 1.0\n S S11 1 0.14 0.73 0.88 1.0\n S S12 1 0.36 0.76 0.62 1.0\n S S13 1 0.13 0.76 0.35 1.0\n S S14 1 0.63 0.25 0.85 1.0\n S S15 1 0.87 0.24 0.65 1.0\n S S16 1 0.1 0.29 0.37 1.0\n S S17 1 0.59 0.8 0.34 1.0\n S S18 1 0.09 0.29 0.84 1.0\n S S19 1 0.41 0.2 0.66 1.0\n S S20 1 0.86 0.27 0.12 1.0\n S S21 1 0.64 0.24 0.38 1.0\n S S22 1 0.4 0.22 0.13 1.0\n S S23 1 0.9 0.71 0.63 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 2 2.8 1 78\nRe 2 7.6 3 93 1 121\nRe 4 2.9 2 121 3 102\nRe 4 2.8 5 135 2 -89\nRe 3 2.7 2 61 1 178\nRe 6 2.7 4 61 5 3\nS 7 2.5 3 136 2 -136\nS 4 2.3 5 54 8 -56\nS 2 2.4 7 54 9 -4\nS 6 2.4 8 55 10 75\nS 8 2.4 4 54 6 -66\nS 2 2.5 11 80 7 99\nS 4 2.4 6 54 12 86\nS 4 2.5 15 80 13 -83\nS 1 2.3 2 54 14 -18\nS 7 2.5 14 53 11 105\nS 6 2.5 12 83 15 88\nS 6 2.5 16 53 15 -105\nS 7 2.4 3 55 9 19\nS 3 2.4 2 54 7 66\nS 2 2.3 1 54 3 56\nS 5 2.3 4 54 16 18", + "mbid": "mb-log-kvrh-02281", + "atom_sequences": "Re Re Re Re Re Re Re Re S S S S S S S S S S S S S S S S", + "atom_sequences_plusplus": "Re Re Re Re Re Re Re Re S S S S S S S S S S S S S S S S 6.42 6.52 13.87 77 89 61", + "crystal_text_llm": "6.4 6.5 13.9\n77 89 61\nRe\n0.19 0.07 0.25\nRe\n0.31 0.44 0.25\nRe\n0.76 0.04 0.25\nRe\n0.69 0.56 0.75\nRe\n0.81 0.93 0.75\nRe\n0.26 0.53 0.75\nRe\n0.74 0.47 0.25\nRe\n0.24 0.96 0.75\nS\n0.91 0.71 0.16\nS\n0.60 0.78 0.87\nS\n0.37 0.75 0.15\nS\n0.14 0.73 0.88\nS\n0.36 0.76 0.62\nS\n0.13 0.76 0.35\nS\n0.63 0.25 0.85\nS\n0.87 0.24 0.65\nS\n0.10 0.29 0.37\nS\n0.59 0.80 0.34\nS\n0.09 0.29 0.84\nS\n0.41 0.20 0.66\nS\n0.86 0.27 0.12\nS\n0.64 0.24 0.38\nS\n0.40 0.22 0.13\nS\n0.90 0.71 0.63", + "slices": "Re Re Re Re S S S S S S S S 0 2 o o o 0 9 o o o 0 8 o o o 0 3 o o o 0 6 - - o 0 10 - o o 0 11 - o o 0 5 o o o 1 11 o o o 1 5 + o o 1 4 + o o 1 9 + + o 1 2 o o o 1 7 o o o 1 6 o o o 1 3 o o o 2 4 o - o 2 10 o o o 2 11 o o o 2 7 o o o 2 9 o o o 2 8 o o o 2 3 o o o 3 7 o o o 3 6 o o o 3 8 o o o 3 5 o o o 3 4 o o o 3 10 o + o " + }, + { + "local_env": "Cmc2_1\nSr (2a) [H].[H].[H].[H].[H].[H].[H].[H].[SrH2]\nMg (2a) [H].[H].[H].[H].[MgH2]\nH (2a) [SrH].[MgH2].[MgH2]\nH (2a) [Sr].[MgH].[SrH].[MgH2]\nH (2a) [Sr].[Sr].[MgH2].[SrH2]\nH (2a) [Sr][Sr].[MgH]", + "composition": "H8Mg2Sr2", + "cif_symmetrized": "data_SrMgH4\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 3.95\n_cell_length_b 13.54\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural SrMgH4\n_chemical_formula_sum 'Sr4 Mg4 H16'\n_cell_volume 300.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.15 0.74 1.0\n Mg Mg1 4 0.0 0.42 0.79 1.0\n H H2 4 0.0 0.07 0.33 1.0\n H H3 4 0.0 0.3 0.99 1.0\n H H4 4 0.0 0.33 0.51 1.0\n H H5 4 0.0 0.46 0.13 1.0\n", + "cif_p1": "data_SrMgH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 32.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgH4\n_chemical_formula_sum 'Sr2 Mg2 H8'\n_cell_volume 150.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.85 0.85 0.76 1.0\n Sr Sr1 1 0.15 0.15 0.26 1.0\n Mg Mg2 1 0.58 0.58 0.71 1.0\n Mg Mg3 1 0.42 0.42 0.21 1.0\n H H4 1 0.67 0.67 0.99 1.0\n H H5 1 0.33 0.33 0.49 1.0\n H H6 1 0.7 0.7 0.51 1.0\n H H7 1 0.3 0.3 0.01 1.0\n H H8 1 0.93 0.93 0.17 1.0\n H H9 1 0.07 0.07 0.67 1.0\n H H10 1 0.46 0.46 0.87 1.0\n H H11 1 0.54 0.54 0.37 1.0\n", + "zmatrix": "Sr\nSr 1 9.9\nMg 1 3.6 2 12\nMg 2 3.6 3 28 1 0\nH 3 1.9 1 51 4 180\nH 4 1.9 2 51 3 0\nH 3 1.9 1 40 5 -180\nH 4 1.9 2 40 6 180\nH 1 3.4 7 73 3 180\nH 2 2.6 6 86 8 -180\nH 3 1.9 6 48 5 0\nH 4 1.9 3 23 7 0", + "mbid": "mb-log-kvrh-02286", + "atom_sequences": "Sr Sr Mg Mg H H H H H H H H", + "atom_sequences_plusplus": "Sr Sr Mg Mg H H H H H H H H 7.05 7.05 5.61 90 90 32", + "crystal_text_llm": "7.1 7.1 5.6\n90 90 32\nSr\n0.85 0.85 0.76\nSr\n0.15 0.15 0.26\nMg\n0.58 0.58 0.71\nMg\n0.42 0.42 0.21\nH\n0.67 0.67 0.99\nH\n0.33 0.33 0.49\nH\n0.70 0.70 0.51\nH\n0.30 0.30 0.01\nH\n0.93 0.93 0.17\nH\n0.07 0.07 0.67\nH\n0.46 0.46 0.87\nH\n0.54 0.54 0.37", + "slices": "Sr Sr Mg Mg H H H H H H H H 0 6 o o o 0 7 + o + 0 7 o + + 0 4 o o o 0 5 o + o 0 5 + o o 0 10 + o o 0 10 o + o 0 8 o o + 1 9 o o o 1 11 o - o 1 11 - o o 1 4 - o - 1 4 o - - 1 6 o - o 1 6 - o o 1 7 o o o 1 5 o o o 2 11 o o o 2 10 o o o 2 9 o + o 2 9 + o o 2 6 o o o 2 4 o o o 3 7 o o o 3 5 o o o 3 8 - o o 3 8 o - o 3 10 o o - 3 11 o o o 4 7 o + + 4 7 + o + 5 6 - o o 5 6 o - o 6 11 o o o 7 10 o o - " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Sn]O[Sn]2O[Sn](O[Sn]1)O2\nSn (2c) [O][Sn]([O])([O])[O]", + "composition": "O2Sn2", + "cif_symmetrized": "data_SnO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SnO\n_chemical_formula_sum 'Sn2 O2'\n_cell_volume 75.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 2 0.0 0.5 0.23 1.0\n O O1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnO\n_chemical_formula_sum 'Sn2 O2'\n_cell_volume 75.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.75 0.75 0.23 1.0\n Sn Sn3 1 0.25 0.25 0.77 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.8\nO 1 2.3 2 86\nO 1 2.3 3 75 2 87", + "mbid": "mb-log-kvrh-02293", + "atom_sequences": "Sn Sn O O", + "atom_sequences_plusplus": "Sn Sn O O 3.87 3.87 5.03 90 90 90", + "crystal_text_llm": "3.9 3.9 5.0\n90 90 90\nSn\n0.75 0.75 0.23\nSn\n0.25 0.25 0.77\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Sn Sn O O 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + " + }, + { + "local_env": "R3m\nBr (1a) [O]Br.[O].[O]\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3b) [O]Br", + "composition": "BrO3Rb", + "cif_symmetrized": "data_RbBrO3\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 6.3\n_cell_length_b 6.3\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural RbBrO3\n_chemical_formula_sum 'Rb3 Br3 O9'\n_cell_volume 294.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.01 1.0\n Br Br1 3 0.0 0.0 0.53 1.0\n O O2 9 0.19 0.38 0.28 1.0\n", + "cif_p1": "data_RbBrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 85.85\n_cell_angle_beta 85.85\n_cell_angle_gamma 85.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBrO3\n_chemical_formula_sum 'Rb1 Br1 O3'\n_cell_volume 98.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.99 0.99 0.99 1.0\n Br Br3 1 0.47 0.47 0.47 1.0\n O O0 1 0.11 0.53 0.53 1.0\n O O1 1 0.53 0.53 0.11 1.0\n O O2 1 0.53 0.11 0.53 1.0\n", + "zmatrix": "Rb\nBr 1 4.4\nO 2 1.7 1 114\nO 2 1.7 3 105 1 -125\nO 2 1.7 3 105 4 -110", + "mbid": "mb-log-kvrh-02302", + "atom_sequences": "Rb Br O O O", + "atom_sequences_plusplus": "Rb Br O O O 4.63 4.63 4.63 85 85 85", + "crystal_text_llm": "4.6 4.6 4.6\n85 85 85\nRb\n0.99 0.99 0.99\nBr\n0.47 0.47 0.47\nO\n0.11 0.53 0.53\nO\n0.53 0.53 0.11\nO\n0.53 0.11 0.53", + "slices": "Rb Br O O O 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 4 o + o 0 4 o + + 0 4 + + o 0 4 + + + 0 2 + o o 0 2 + o + 0 2 + + o 0 2 + + + 1 2 o o o 1 4 o o o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nSb (1a) [Ca]1[Ca][Ca][Ca]1.[Ca][Ca][Ca][Ca].[Ca].[Ca].[Ca].[Ca].[Sb]\nN (1b) [Ca]1[Ca][N]21[Ca][Ca]2.[Ca].[Ca]\nCa (3c) [N][Ca][N]", + "composition": "Ca3NSb", + "cif_symmetrized": "data_Ca3SbN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3SbN\n_chemical_formula_sum 'Ca3 Sb1 N1'\n_cell_volume 115.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3SbN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3SbN\n_chemical_formula_sum 'Ca3 Sb1 N1'\n_cell_volume 115.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.5 1.0\n Ca Ca1 1 0.5 0.0 0.5 1.0\n Ca Ca2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nCa 1 3.4 2 60\nSb 1 3.4 2 60 3 71\nN 1 2.4 2 45 3 -55", + "mbid": "mb-log-kvrh-02304", + "atom_sequences": "Ca Ca Ca Sb N", + "atom_sequences_plusplus": "Ca Ca Ca Sb N 4.87 4.87 4.87 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nCa\n0.00 0.50 0.50\nCa\n0.50 0.00 0.50\nCa\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Ca Ca Ca Sb N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Immm\nC (1b) [B][C][B]\nB (2g) [B]B([B])[B]\nB (2h) [B]B([C])[B]\nDy (2i) B1=B[C]2[Dy@@]3([C]([B]1)[B]B=B2)B1B=BB3B=B1", + "composition": "CB4Dy2", + "cif_symmetrized": "data_Dy2B4C\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.28\n_cell_length_b 6.56\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Dy2B4C\n_chemical_formula_sum 'Dy4 B8 C2'\n_cell_volume 162.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.0 0.23 1.0\n B B1 4 0.0 0.27 0.5 1.0\n B B2 4 0.0 0.37 0.0 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Dy2B4C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 5.26\n_cell_length_c 5.26\n_cell_angle_alpha 77.14\n_cell_angle_beta 71.85\n_cell_angle_gamma 71.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2B4C\n_chemical_formula_sum 'Dy2 B4 C1'\n_cell_volume 81.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.77 0.23 0.23 1.0\n Dy Dy1 1 0.23 0.77 0.77 1.0\n B B2 1 0.0 0.37 0.63 1.0\n B B3 1 0.5 0.77 0.23 1.0\n B B4 1 0.0 0.63 0.37 1.0\n B B5 1 0.5 0.23 0.77 1.0\n C C6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 4.0\nB 1 2.7 2 43\nB 2 2.7 1 42 3 -118\nB 3 1.8 4 32 1 -115\nB 3 1.9 1 68 2 -65\nC 1 2.4 3 97 5 -93", + "mbid": "mb-log-kvrh-02309", + "atom_sequences": "Dy Dy B B B B C", + "atom_sequences_plusplus": "Dy Dy B B B B C 3.28 5.26 5.26 77 71 71", + "crystal_text_llm": "3.3 5.3 5.3\n77 71 71\nDy\n0.77 0.23 0.23\nDy\n0.23 0.77 0.77\nB\n0.00 0.37 0.63\nB\n0.50 0.77 0.23\nB\n0.00 0.63 0.37\nB\n0.50 0.23 0.77\nC\n0.50 0.00 0.00", + "slices": "Dy Dy B B B B C 0 6 o o o 0 6 + o o 0 5 o o - 0 5 o o o 0 5 + o - 0 3 o - o 0 3 o o o 0 3 + - o 0 4 + - o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o - 0 2 + o o 1 4 o o o 1 4 o o + 1 4 + o o 1 2 o o o 1 2 + o o 1 2 o + o 1 5 - + o 1 5 o o o 1 5 o + o 1 6 - + + 1 6 o + + 1 3 - o + 1 3 o o o 1 3 o o + 2 5 - o o 2 5 o o o 2 4 o o o 3 6 o + o 3 4 + o o 3 4 o o o 5 6 o o + " + }, + { + "local_env": "Cmcm\nPt (2c) [Pt]123[U]456[U]781[U]192[U]234[Pt]341[Pt]1%1068[U]657[U]931[U]24%106\nU (2c) [Pt][U]123([Pt][Pt][Pt]1)[Pt][Pt]3[Pt]2", + "composition": "Pt2U2", + "cif_symmetrized": "data_UPt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 10.34\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural UPt\n_chemical_formula_sum 'U4 Pt4'\n_cell_volume 177.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.13 0.25 1.0\n Pt Pt1 4 0.0 0.4 0.25 1.0\n", + "cif_p1": "data_UPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.25\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UPt\n_chemical_formula_sum 'U2 Pt2'\n_cell_volume 88.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.13 0.75 0.26 1.0\n U U1 1 0.87 0.25 0.74 1.0\n Pt Pt2 1 0.6 0.25 0.2 1.0\n Pt Pt3 1 0.4 0.75 0.8 1.0\n", + "zmatrix": "U\nU 1 3.9\nPt 2 2.8 1 50\nPt 1 2.8 2 50 3 -180", + "mbid": "mb-log-kvrh-02313", + "atom_sequences": "U U Pt Pt", + "atom_sequences_plusplus": "U U Pt Pt 4.05 4.25 5.55 90 111 90", + "crystal_text_llm": "4.0 4.3 5.6\n90 111 90\nU\n0.13 0.75 0.26\nU\n0.87 0.25 0.74\nPt\n0.60 0.25 0.20\nPt\n0.40 0.75 0.80", + "slices": "U U Pt Pt 0 1 - o - 0 1 - + - 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 3 - o - 0 3 o o - 0 3 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 2 o o o 1 2 o o + 1 2 + o + 2 3 o - - 2 3 o o - " + }, + { + "local_env": "P2_1/c\nO (4e) O=[W]\nPb (4e) [O][Pb]([O])[O].[O].[O].[O].[O].[O]\nW (4e) [O][W]([O])([O])([O])([O])[O]\nO (4e) [O][W]1O[W]O1.[Pb]\nO (4e) [W]1O[W]O1\nO (4e) [W]O[Pb].[Pb]", + "composition": "O16Pb4W4", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.69\n_cell_length_b 5.11\n_cell_length_c 13.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 382.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.17 0.71 0.65 1.0\n W W1 4 0.39 0.75 0.43 1.0\n O O2 4 0.09 0.62 0.85 1.0\n O O3 4 0.27 0.05 0.98 1.0\n O O4 4 0.39 0.56 0.06 1.0\n O O5 4 0.47 0.61 0.32 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.69\n_cell_length_c 13.2\n_cell_angle_alpha 94.53\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 382.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.79 0.02 0.85 1.0\n Pb Pb1 1 0.29 0.48 0.65 1.0\n Pb Pb2 1 0.21 0.98 0.15 1.0\n Pb Pb3 1 0.71 0.52 0.35 1.0\n W W4 1 0.25 0.53 0.93 1.0\n W W5 1 0.75 0.97 0.57 1.0\n W W6 1 0.75 0.47 0.07 1.0\n W W7 1 0.25 0.03 0.43 1.0\n O O8 1 0.95 0.71 0.98 1.0\n O O9 1 0.45 0.79 0.52 1.0\n O O10 1 0.05 0.29 0.02 1.0\n O O11 1 0.55 0.21 0.48 1.0\n O O12 1 0.56 0.33 0.94 1.0\n O O13 1 0.06 0.17 0.56 1.0\n O O14 1 0.44 0.67 0.06 1.0\n O O15 1 0.94 0.83 0.44 1.0\n O O16 1 0.38 0.76 0.85 1.0\n O O17 1 0.88 0.74 0.65 1.0\n O O18 1 0.62 0.24 0.15 1.0\n O O19 1 0.12 0.26 0.35 1.0\n O O20 1 0.11 0.35 0.82 1.0\n O O21 1 0.61 0.15 0.68 1.0\n O O22 1 0.89 0.65 0.18 1.0\n O O23 1 0.39 0.85 0.32 1.0\n", + "zmatrix": "Pb\nPb 1 4.6\nPb 2 7.4 1 144\nPb 3 4.6 2 36 1 0\nW 2 3.6 1 59 4 -157\nW 4 3.8 2 53 5 -44\nW 4 3.6 3 59 6 -150\nW 2 3.8 4 53 7 44\nO 5 3.8 1 65 2 -107\nO 6 1.9 2 41 4 48\nO 7 3.8 3 65 4 107\nO 8 1.9 4 41 2 -48\nO 5 2.0 1 23 9 -46\nO 8 2.1 2 35 12 165\nO 7 2.0 3 23 11 46\nO 6 2.1 4 35 10 -165\nO 5 1.8 2 55 13 102\nO 6 1.8 10 97 16 -93\nO 7 1.8 4 55 15 -102\nO 8 1.8 12 97 14 93\nO 5 1.9 2 41 17 164\nO 1 2.5 2 25 12 -4\nO 7 1.9 4 41 19 -164\nO 3 2.5 4 25 10 4", + "mbid": "mb-log-kvrh-02325", + "atom_sequences": "Pb Pb Pb Pb W W W W O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb Pb Pb W W W W O O O O O O O O O O O O O O O O 5.11 5.69 13.2 94 90 90", + "crystal_text_llm": "5.1 5.7 13.2\n94 90 90\nPb\n0.79 0.02 0.85\nPb\n0.29 0.48 0.65\nPb\n0.21 0.98 0.15\nPb\n0.71 0.52 0.35\nW\n0.25 0.53 0.93\nW\n0.75 0.97 0.57\nW\n0.75 0.47 0.07\nW\n0.25 0.03 0.43\nO\n0.95 0.71 0.98\nO\n0.45 0.79 0.52\nO\n0.05 0.29 0.02\nO\n0.55 0.21 0.48\nO\n0.56 0.33 0.94\nO\n0.06 0.17 0.56\nO\n0.44 0.67 0.06\nO\n0.94 0.83 0.44\nO\n0.38 0.76 0.85\nO\n0.88 0.74 0.65\nO\n0.62 0.24 0.15\nO\n0.12 0.26 0.35\nO\n0.11 0.35 0.82\nO\n0.61 0.15 0.68\nO\n0.89 0.65 0.18\nO\n0.39 0.85 0.32", + "slices": "Pb Pb Pb Pb W W W W O O O O O O O O O O O O O O O O 0 16 o - o 0 21 o o o 0 12 o o o 0 17 o - o 0 8 o - o 0 20 + o o 0 10 + o + 1 13 o o o 1 20 o o o 1 17 - o o 1 11 o o o 1 21 o o o 1 9 o o o 1 16 o o o 2 8 - o - 2 22 - o o 2 10 o + o 2 19 o + o 2 14 o o o 2 23 o o o 2 18 o + o 3 18 o o o 3 11 o o o 3 23 o o o 3 9 o o o 3 19 + o o 3 22 o o o 3 15 o o o 4 20 o o o 4 10 o o + 4 8 - o o 4 12 o o o 4 16 o o o 4 14 o o + 5 9 o o o 5 11 o + o 5 21 o + o 5 15 o o o 5 17 o o o 5 13 + + o 6 12 o o - 6 18 o o o 6 14 o o o 6 10 + o o 6 8 o o - 6 22 o o o 7 15 - - o 7 19 o o o 7 13 o o o 7 23 o - o 7 9 o - o 7 11 o o o 12 14 o o + 13 15 - - o " + }, + { + "local_env": "P-6m2\nGe (1a) [Li][Zn]([Ge]([Zn])([Zn])[Zn])([Li])[Li].[Li][Zn]([Li])[Li]\nLi (1d) [Li][Zn]1[Ge]2[Zn][Ge@]3([Zn][Ge]1[Ge]1[Zn]([Ge]2[Zn][Ge]3[Zn]1)[Li])[Li]\nZn (1e) [Li][Ge]([Zn]([Ge]([Li])[Li])([Ge])([Li])[Li])[Li].[Ge].[Ge]\nZn (2g) [Li][Ge][Zn]([Ge]([Li])[Li])([Ge])([Li])([Li])[Li].[Ge]\nLi (2h) [Li][Ge]1[Zn]2[Ge][Zn@]3([Ge][Zn]1[Ge]1[Zn][Ge]2[Zn][Ge@@]3([Zn]1)[Li])[Li]\nGe (2i) [Li][Zn][Ge@]([Ge]([Li])([Li])[Li])([Zn]([Li])[Li])[Zn].[Zn]", + "composition": "Ge3Li3Zn3", + "cif_symmetrized": "data_LiZnGe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 9.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiZnGe\n_chemical_formula_sum 'Li3 Zn3 Ge3'\n_cell_volume 149.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.16 1.0\n Li Li1 1 0.33 0.67 0.5 1.0\n Zn Zn2 2 0.0 0.0 0.29 1.0\n Zn Zn3 1 0.67 0.33 0.0 1.0\n Ge Ge4 2 0.67 0.33 0.36 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiZnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 9.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnGe\n_chemical_formula_sum 'Li3 Zn3 Ge3'\n_cell_volume 149.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.16 1.0\n Li Li1 1 0.33 0.67 0.5 1.0\n Li Li2 1 0.33 0.67 0.84 1.0\n Zn Zn3 1 0.0 0.0 0.71 1.0\n Zn Zn4 1 0.0 0.0 0.29 1.0\n Zn Zn5 1 0.67 0.33 0.0 1.0\n Ge Ge6 1 0.67 0.33 0.36 1.0\n Ge Ge7 1 0.67 0.33 0.64 1.0\n Ge Ge8 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nLi 2 3.2 1 180\nZn 3 2.8 2 64 1 0\nZn 1 2.8 2 64 4 0\nZn 1 2.9 5 82 2 132\nGe 5 2.6 2 57 1 83\nGe 4 2.6 7 38 2 -95\nGe 6 2.5 5 48 1 -93", + "mbid": "mb-log-kvrh-02327", + "atom_sequences": "Li Li Li Zn Zn Zn Ge Ge Ge", + "atom_sequences_plusplus": "Li Li Li Zn Zn Zn Ge Ge Ge 4.29 4.29 9.42 90 90 120", + "crystal_text_llm": "4.3 4.3 9.4\n90 90 119\nLi\n0.33 0.67 0.16\nLi\n0.33 0.67 0.50\nLi\n0.33 0.67 0.84\nZn\n0.00 0.00 0.71\nZn\n0.00 0.00 0.29\nZn\n0.67 0.33 0.00\nGe\n0.67 0.33 0.36\nGe\n0.67 0.33 0.64\nGe\n0.00 0.00 0.00", + "slices": "Li Li Li Zn Zn Zn Ge Ge Ge 0 5 - o o 0 5 o o o 0 5 o + o 0 6 - o o 0 6 o o o 0 6 o + o 0 8 o + o 0 8 o o o 0 8 + + o 0 4 o + o 0 4 o o o 0 4 + + o 0 2 o o - 0 1 o o o 1 6 - o o 1 6 o o o 1 6 o + o 1 7 - o o 1 7 o o o 1 7 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o o o 2 7 - o o 2 7 o o o 2 7 o + o 2 5 - o + 2 5 o o + 2 5 o + + 2 3 o + o 2 3 o o o 2 3 + + o 2 8 o + + 2 8 o o + 2 8 + + + 3 7 - o o 3 7 - - o 3 7 o o o 3 8 o o + 4 6 - o o 4 6 - - o 4 6 o o o 4 8 o o o 5 8 o o o 5 8 + o o 5 8 + + o 6 7 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Fe]\nO (4e) O=[Fe]\nO (4e) O=[Fe]\nO (4e) O=[Fe]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nFe (4e) [O][Fe]([O])([O])[O]", + "composition": "Ba8Fe4O16", + "cif_symmetrized": "data_Ba2FeO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.24\n_cell_length_b 7.76\n_cell_length_c 11.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ba2FeO4\n_chemical_formula_sum 'Ba8 Fe4 O16'\n_cell_volume 499.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.02 0.01 0.3 1.0\n Ba Ba1 4 0.32 0.65 0.58 1.0\n Fe Fe2 4 0.34 0.22 0.58 1.0\n O O3 4 0.13 0.18 0.13 1.0\n O O4 4 0.24 0.17 0.93 1.0\n O O5 4 0.3 0.51 0.1 1.0\n O O6 4 0.33 0.74 0.34 1.0\n", + "cif_p1": "data_Ba2FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 7.76\n_cell_length_c 10.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2FeO4\n_chemical_formula_sum 'Ba8 Fe4 O16'\n_cell_volume 499.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.76 0.85 0.08 1.0\n Ba Ba1 1 0.74 0.35 0.42 1.0\n Ba Ba2 1 0.24 0.15 0.92 1.0\n Ba Ba3 1 0.26 0.65 0.58 1.0\n Ba Ba4 1 0.22 0.51 0.2 1.0\n Ba Ba5 1 0.28 0.01 0.3 1.0\n Ba Ba6 1 0.78 0.49 0.8 1.0\n Ba Ba7 1 0.72 0.99 0.7 1.0\n Fe Fe8 1 0.74 0.28 0.08 1.0\n Fe Fe9 1 0.76 0.78 0.42 1.0\n Fe Fe10 1 0.26 0.72 0.92 1.0\n Fe Fe11 1 0.24 0.22 0.58 1.0\n O O12 1 0.7 0.01 0.4 1.0\n O O13 1 0.8 0.51 0.1 1.0\n O O14 1 0.3 0.99 0.6 1.0\n O O15 1 0.2 0.49 0.9 1.0\n O O16 1 0.5 0.24 0.16 1.0\n O O17 1 0.0 0.74 0.34 1.0\n O O18 1 0.5 0.76 0.84 1.0\n O O19 1 1.0 0.26 0.66 1.0\n O O20 1 0.0 0.18 0.13 1.0\n O O21 1 0.5 0.68 0.37 1.0\n O O22 1 1.0 0.82 0.87 1.0\n O O23 1 0.5 0.32 0.63 1.0\n O O24 1 0.68 0.17 0.93 1.0\n O O25 1 0.82 0.67 0.57 1.0\n O O26 1 0.32 0.83 0.07 1.0\n O O27 1 0.18 0.33 0.43 1.0\n", + "zmatrix": "Ba\nBa 1 5.3\nBa 2 6.4 1 139\nBa 2 4.3 3 55 1 0\nBa 4 4.1 2 59 1 53\nBa 5 4.0 2 60 4 -108\nBa 2 4.1 4 59 3 -53\nBa 7 4.0 4 60 2 108\nFe 2 3.6 5 62 6 81\nFe 2 3.4 8 31 1 4\nFe 4 3.6 7 62 8 -81\nFe 4 3.4 6 31 3 -4\nO 2 2.6 6 43 12 108\nO 9 1.8 1 10 2 -64\nO 4 2.6 8 43 10 -108\nO 11 1.8 3 10 4 64\nO 9 1.8 5 36 6 4\nO 5 2.8 4 46 15 -52\nO 11 1.8 7 36 8 -4\nO 7 2.8 2 46 13 52\nO 6 2.7 5 46 17 -109\nO 10 1.8 4 43 5 5\nO 8 2.7 7 46 19 109\nO 12 1.8 2 43 7 -5\nO 3 2.7 7 39 24 109\nO 10 1.8 7 10 22 -156\nO 1 2.7 5 39 22 -109\nO 12 1.8 5 10 24 156", + "mbid": "mb-log-kvrh-02328", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe O O O O O O O O O O O O O O O O 6.24 7.76 10.35 90 94 90", + "crystal_text_llm": "6.2 7.8 10.3\n90 94 90\nBa\n0.76 0.85 0.08\nBa\n0.74 0.35 0.42\nBa\n0.24 0.15 0.92\nBa\n0.26 0.65 0.58\nBa\n0.22 0.51 0.20\nBa\n0.28 0.01 0.30\nBa\n0.78 0.49 0.80\nBa\n0.72 0.99 0.70\nFe\n0.74 0.28 0.08\nFe\n0.76 0.78 0.42\nFe\n0.26 0.72 0.92\nFe\n0.24 0.22 0.58\nO\n0.70 0.01 0.40\nO\n0.80 0.51 0.10\nO\n0.30 0.99 0.60\nO\n0.20 0.49 0.90\nO\n0.50 0.24 0.16\nO\n0.00 0.74 0.34\nO\n0.50 0.76 0.84\nO\n1.00 0.26 0.66\nO\n0.00 0.18 0.13\nO\n0.50 0.68 0.37\nO\n1.00 0.82 0.87\nO\n0.50 0.32 0.63\nO\n0.68 0.17 0.93\nO\n0.82 0.67 0.57\nO\n0.32 0.83 0.07\nO\n0.18 0.33 0.43", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe O O O O O O O O O O O O O O O O 0 18 o o - 0 26 o o o 0 24 o + - 0 8 o + o 0 22 o o - 0 17 + o o 0 13 o o o 0 20 + + o 1 16 o o o 1 12 o o o 1 23 o o o 1 21 o o o 1 27 + o o 1 19 o o o 1 9 o o o 1 25 o o o 2 22 - - o 2 15 o o o 2 19 - o o 2 20 o o + 2 10 o - o 2 26 o - + 2 24 o o o 2 16 o o + 3 27 o o o 3 11 o o o 3 17 o o o 3 25 - o o 3 23 o o o 3 21 o o o 3 18 o o o 3 14 o o o 4 20 o o o 4 15 o o - 4 27 o o o 4 13 - o o 4 17 o o o 4 16 o o o 4 26 o o o 4 21 o o o 5 17 o - o 5 20 o o o 5 27 o o o 5 26 o - o 5 21 o - o 5 14 o - o 5 16 o o o 5 12 o o o 6 23 o o o 6 24 o o o 6 18 o o o 6 19 o o o 6 15 + o o 6 25 o o o 6 13 o o + 6 22 o o o 7 14 o o o 7 18 o o o 7 23 o + o 7 12 o + o 7 24 o + o 7 25 o o o 7 22 o o o 7 19 o + o 8 24 o o - 8 16 o o o 8 20 + o o 8 13 o o o 9 21 o o o 9 12 o + o 9 17 + o o 9 25 o o o 10 15 o o o 10 22 - o o 10 18 o o o 10 26 o o + 11 27 o o o 11 19 - o o 11 14 o - o 11 23 o o o " + }, + { + "local_env": "I4/mmm\nO (1b) O1[Fe]2[Fe][Fe]1[Fe]2\nFe (2c) [O][Fe]([Se])([Se])([Se])([Se])[O]\nF (2d) F[Sr]F.F[Sr].F[Sr].F[Sr]\nSr (2e) F[Sr]F.[O].[F].[F].[Se].[Se].[Se].[Se]\nSe (2e) [Fe]1[Fe]2[Fe][Fe]1[Se]2.F[Sr]F.F[Sr].F[Sr].[Sr]", + "composition": "F2Fe2OSe2Sr2", + "cif_symmetrized": "data_Sr2Fe2Se2OF2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 18.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2Fe2Se2OF2\n_chemical_formula_sum 'Sr4 Fe4 Se4 O2 F4'\n_cell_volume 328.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.32 1.0\n Fe Fe1 4 0.0 0.5 0.0 1.0\n Se Se2 4 0.0 0.0 0.1 1.0\n O O3 2 0.0 0.0 0.5 1.0\n F F4 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr2Fe2Se2OF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.91\n_cell_angle_alpha 102.13\n_cell_angle_beta 102.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Fe2Se2OF2\n_chemical_formula_sum 'Sr2 Fe2 Se2 O1 F2'\n_cell_volume 164.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.68 0.68 0.35 1.0\n Sr Sr1 1 0.32 0.32 0.65 1.0\n Fe Fe2 1 0.5 0.0 0.0 1.0\n Fe Fe3 1 1.0 0.5 1.0 1.0\n Se Se4 1 0.9 0.9 0.8 1.0\n Se Se5 1 0.1 0.1 0.2 1.0\n O O6 1 0.5 0.5 0.0 1.0\n F F7 1 0.75 0.25 0.5 1.0\n F F8 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nFe 1 3.9 2 108\nFe 2 3.9 1 108 3 133\nSe 4 2.8 2 56 1 32\nSe 3 2.8 1 56 2 32\nO 3 2.1 1 58 6 115\nF 1 2.5 2 36 6 -90\nF 2 2.5 1 36 8 180", + "mbid": "mb-log-kvrh-02330", + "atom_sequences": "Sr Sr Fe Fe Se Se O F F", + "atom_sequences_plusplus": "Sr Sr Fe Fe Se Se O F F 4.16 4.16 9.91 102 102 90", + "crystal_text_llm": "4.2 4.2 9.9\n102 102 89\nSr\n0.68 0.68 0.35\nSr\n0.32 0.32 0.65\nFe\n0.50 0.00 0.00\nFe\n1.00 0.50 1.00\nSe\n0.90 0.90 0.80\nSe\n0.10 0.10 0.20\nO\n0.50 0.50 0.00\nF\n0.75 0.25 0.50\nF\n0.25 0.75 0.50", + "slices": "Sr Sr Fe Fe Se Se O F F 0 8 o o o 0 8 + o o 0 7 o o o 0 7 o + o 0 5 + + o 0 5 + o o 0 5 o + o 0 5 o o o 1 8 o - o 1 8 o o o 1 7 - o o 1 7 o o o 1 4 o o o 1 4 o - o 1 4 - o o 1 4 - - o 2 6 o o o 2 6 o - o 2 4 o - - 2 4 - - - 2 5 + o o 2 5 o o o 3 6 o o + 3 6 + o + 3 4 o o o 3 4 o - o 3 5 + + + 3 5 + o + 4 8 o o o 4 8 + o o 4 7 o o o 4 7 o + o 4 6 o o + 4 6 o + + 4 6 + o + 4 6 + + + 5 6 - - o 5 6 - o o 5 6 o - o 5 6 o o o 5 7 - o o 5 7 o o o 5 8 o - o 5 8 o o o 7 8 o - o 7 8 o o o 7 8 + - o 7 8 + o o " + }, + { + "local_env": "R-3m\nCs (1a) [Cs]S[Cs].[Cs]S[Cs].[S][Cs].[S][Cs].[S][Cs].[S]\nEr (1b) [S][Er]([S])([S])([S])([S])[S]\nS (2c) [Cs]S([Er])([Er])([Er])([Cs])[Cs]", + "composition": "CsErS2", + "cif_symmetrized": "data_CsErS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 24.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CsErS2\n_chemical_formula_sum 'Cs3 Er3 S6'\n_cell_volume 346.02\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 3 0.0 0.0 0.0 1.0\n Er Er1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_CsErS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 8.38\n_cell_angle_alpha 28.09\n_cell_angle_beta 28.09\n_cell_angle_gamma 28.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsErS2\n_chemical_formula_sum 'Cs1 Er1 S2'\n_cell_volume 115.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Er Er1 1 0.5 0.5 0.5 1.0\n S S2 1 0.23 0.23 0.23 1.0\n S S3 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "Cs\nEr 1 12.1\nS 1 5.5 2 0\nS 2 6.6 3 180 1 -90", + "mbid": "mb-log-kvrh-02334", + "atom_sequences": "Cs Er S S", + "atom_sequences_plusplus": "Cs Er S S 8.38 8.38 8.38 28 28 28", + "crystal_text_llm": "8.4 8.4 8.4\n28 28 28\nCs\n0.00 0.00 0.00\nEr\n0.50 0.50 0.50\nS\n0.23 0.23 0.23\nS\n0.77 0.77 0.77", + "slices": "Cs Er S S 0 2 o - o 0 2 - o o 0 2 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nPt (1a) [Fe]1234[Fe]567[Fe]891[Pt]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nN (1b) [N@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@]812\nFe (3c) [N][Fe][N]", + "composition": "Fe3NPt", + "cif_symmetrized": "data_Fe3PtN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe3PtN\n_chemical_formula_sum 'Fe3 Pt1 N1'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe3PtN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3PtN\n_chemical_formula_sum 'Fe3 Pt1 N1'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.5 0.5 1.0\n Fe Fe1 1 0.5 0.0 0.5 1.0\n Fe Fe2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nFe 1 2.7 2 60\nPt 3 2.7 1 60 2 71\nN 1 1.9 2 45 3 -55", + "mbid": "mb-log-kvrh-02337", + "atom_sequences": "Fe Fe Fe Pt N", + "atom_sequences_plusplus": "Fe Fe Fe Pt N 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Fe Fe Fe Pt N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Pnma\nZr (4b) [S][Zr]([S])([S])([S])([S])[S]\nBa (4c) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S].[S]\nS (4c) [Zr]S([Ba])([Ba])[Zr]\nS (8d) [Zr][S]([Ba])([Ba])([Ba])[Zr]", + "composition": "Ba4S12Zr4", + "cif_symmetrized": "data_BaZrS3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.15\n_cell_length_b 10.08\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BaZrS3\n_chemical_formula_sum 'Ba4 Zr4 S12'\n_cell_volume 511.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.04 0.25 0.01 1.0\n Zr Zr1 4 0.0 0.0 0.5 1.0\n S S2 8 0.21 0.53 0.79 1.0\n S S3 4 0.01 0.75 0.44 1.0\n", + "cif_p1": "data_BaZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09\n_cell_length_b 7.15\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZrS3\n_chemical_formula_sum 'Ba4 Zr4 S12'\n_cell_volume 511.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.04 0.25 1.0\n Ba Ba1 1 0.51 0.46 0.75 1.0\n Ba Ba2 1 0.49 0.54 0.25 1.0\n Ba Ba3 1 0.99 0.96 0.75 1.0\n Zr Zr4 1 0.5 0.0 0.0 1.0\n Zr Zr5 1 0.0 0.5 0.0 1.0\n Zr Zr6 1 0.0 0.5 0.5 1.0\n Zr Zr7 1 0.5 0.0 0.5 1.0\n S S8 1 0.56 0.99 0.25 1.0\n S S9 1 0.06 0.51 0.75 1.0\n S S10 1 0.94 0.49 0.25 1.0\n S S11 1 0.44 0.01 0.75 1.0\n S S12 1 0.79 0.21 0.97 1.0\n S S13 1 0.29 0.29 0.03 1.0\n S S14 1 0.71 0.71 0.53 1.0\n S S15 1 0.21 0.79 0.47 1.0\n S S16 1 0.21 0.79 0.03 1.0\n S S17 1 0.71 0.71 0.97 1.0\n S S18 1 0.29 0.29 0.47 1.0\n S S19 1 0.79 0.21 0.53 1.0\n", + "zmatrix": "Ba\nBa 1 6.8\nBa 1 5.0 2 48\nBa 2 5.0 3 86 1 180\nZr 1 4.3 3 60 2 -127\nZr 1 4.1 3 56 5 -90\nZr 1 4.1 3 56 2 48\nZr 2 4.1 1 37 3 -96\nS 3 3.3 7 101 6 98\nS 7 2.6 2 46 8 126\nS 3 3.2 9 88 5 76\nS 8 2.6 2 52 10 -81\nS 2 3.4 12 65 8 -125\nS 6 2.6 5 11 3 2\nS 2 3.2 4 44 3 0\nS 7 2.6 3 53 9 -13\nS 6 2.6 3 53 14 -133\nS 2 3.2 4 44 13 56\nS 7 2.6 8 11 3 -2\nS 8 2.6 2 56 15 45", + "mbid": "mb-log-kvrh-02339", + "atom_sequences": "Ba Ba Ba Ba Zr Zr Zr Zr S S S S S S S S S S S S", + "atom_sequences_plusplus": "Ba Ba Ba Ba Zr Zr Zr Zr S S S S S S S S S S S S 7.09 7.15 10.08 90 90 90", + "crystal_text_llm": "7.1 7.2 10.1\n90 90 90\nBa\n0.01 0.04 0.25\nBa\n0.51 0.46 0.75\nBa\n0.49 0.54 0.25\nBa\n0.99 0.96 0.75\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nS\n0.56 0.99 0.25\nS\n0.06 0.51 0.75\nS\n0.94 0.49 0.25\nS\n0.44 0.01 0.75\nS\n0.79 0.21 0.97\nS\n0.29 0.29 0.03\nS\n0.71 0.71 0.53\nS\n0.21 0.79 0.47\nS\n0.21 0.79 0.03\nS\n0.71 0.71 0.97\nS\n0.29 0.29 0.47\nS\n0.79 0.21 0.53", + "slices": "Ba Ba Ba Ba Zr Zr Zr Zr S S S S S S S S S S S S 0 10 - - o 0 10 - o o 0 8 - - o 0 8 o - o 0 12 - o - 0 19 - o o 0 16 o - o 0 15 o - o 0 13 o o o 0 18 o o o 1 18 o o o 1 13 o o + 1 11 o o o 1 11 o + o 1 9 o o o 1 9 + o o 1 19 o o o 1 12 o o o 1 14 o o o 1 17 o o o 2 13 o o o 2 18 o o o 2 10 - o o 2 10 o o o 2 16 o o o 2 15 o o o 2 8 o - o 2 8 o o o 2 17 o o - 2 14 o o o 3 14 o o o 3 17 o o o 3 19 o + o 3 12 o + o 3 11 o + o 3 11 + + o 3 15 + o o 3 16 + o + 3 9 + o o 3 9 + + o 4 16 o - o 4 11 o o - 4 13 o o o 4 17 o - - 4 8 o - o 4 12 o o - 5 12 - o - 5 10 - o o 5 17 - o - 5 13 o o o 5 9 o o - 5 16 o o o 6 10 - o o 6 19 - o o 6 14 - o o 6 18 o o o 6 15 o o o 6 9 o o o 7 15 o - o 7 18 o o o 7 11 o o o 7 8 o - o 7 14 o - o 7 19 o o o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Lu]1234[Lu]567[Ru]89%102[Lu]2%111[Ru]1%12%133[Ru]3%1445[Lu]456[Ru]6%1578[Ru]789%11[Lu]921[Ru]%13%144([Ru]%10%12367)[Lu]5%1589\nLu (4f) [Ru]1234[Ru]567[Ru]891[Lu]1%10%113[Ru]3%122[Lu]2%1345[Ru]456[Lu]6%1478[Ru]791[Ru]189%11[Ru]%11%15%10%12[Ru]%10%1232[Ru]23%134[Ru]4%1356[Ru]%1471([Lu]8%11%1024)[Lu]9%15%123%13\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Lu]367[Ru]7%10%155[Ru]5%16%174[Lu]8%11([Lu]9375)[Lu]%12%13%16[Lu]%14%15%17[Lu]216%10", + "composition": "Lu4Ru8", + "cif_symmetrized": "data_LuRu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 8.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LuRu2\n_chemical_formula_sum 'Lu4 Ru8'\n_cell_volume 208.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.33 0.67 0.43 1.0\n Ru Ru1 6 0.17 0.34 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LuRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 8.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuRu2\n_chemical_formula_sum 'Lu4 Ru8'\n_cell_volume 208.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.33 0.67 0.43 1.0\n Lu Lu1 1 0.67 0.33 0.57 1.0\n Lu Lu2 1 0.67 0.33 0.93 1.0\n Lu Lu3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 3.2\nLu 2 3.2 1 111\nLu 1 3.2 2 111 3 180\nRu 2 3.1 3 58 1 -29\nRu 5 2.5 1 66 2 140\nRu 4 3.1 1 58 2 29\nRu 7 2.5 1 66 4 74\nRu 5 2.5 6 60 2 36\nRu 7 2.7 4 64 8 -146\nRu 8 2.5 7 60 2 75\nRu 5 2.7 7 30 1 128", + "mbid": "mb-log-kvrh-02342", + "atom_sequences": "Lu Lu Lu Lu Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Lu Lu Lu Lu Ru Ru Ru Ru Ru Ru Ru Ru 5.23 5.23 8.81 90 90 120", + "crystal_text_llm": "5.2 5.2 8.8\n90 90 120\nLu\n0.33 0.67 0.43\nLu\n0.67 0.33 0.57\nLu\n0.67 0.33 0.93\nLu\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", + "slices": "Lu Lu Lu Lu Ru Ru Ru Ru Ru Ru Ru Ru 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 4 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 10 o + o 7 10 o o o 7 9 + + o 7 11 + + o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "Cmc2_1\nBr (2a) Br[Hg].[Hg].[Hg]\nBr (2a) Br[Hg].[Hg].[Hg]\nHg (2a) Br[Hg]Br.[Br].[Br].[Br].[Br]", + "composition": "Br4Hg2", + "cif_symmetrized": "data_HgBr2\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 5.03\n_cell_length_b 7.0\n_cell_length_c 13.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural HgBr2\n_chemical_formula_sum 'Hg4 Br8'\n_cell_volume 460.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 4 0.0 0.33 1.0 1.0\n Br Br1 4 0.0 0.07 0.13 1.0\n Br Br2 4 0.0 0.4 0.37 1.0\n", + "cif_p1": "data_HgBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 13.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBr2\n_chemical_formula_sum 'Hg2 Br4'\n_cell_volume 230.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg4 1 0.67 0.33 0.5 1.0\n Hg Hg5 1 0.33 0.67 0.0 1.0\n Br Br0 1 0.6 0.4 0.13 1.0\n Br Br1 1 0.4 0.6 0.63 1.0\n Br Br2 1 0.07 0.93 0.87 1.0\n Br Br3 1 0.93 0.07 0.37 1.0\n", + "zmatrix": "Hg\nHg 1 6.9\nBr 2 2.5 1 29\nBr 1 2.5 3 126 2 0\nBr 4 4.0 1 167 3 180\nBr 1 2.5 3 54 4 -180", + "mbid": "mb-log-kvrh-02345", + "atom_sequences": "Hg Hg Br Br Br Br", + "atom_sequences_plusplus": "Hg Hg Br Br Br Br 4.31 4.31 13.09 90 90 108", + "crystal_text_llm": "4.3 4.3 13.1\n90 90 108\nHg\n0.67 0.33 0.50\nHg\n0.33 0.67 0.00\nBr\n0.60 0.40 0.13\nBr\n0.40 0.60 0.63\nBr\n0.07 0.93 0.87\nBr\n0.93 0.07 0.37", + "slices": "Hg Hg Br Br Br Br 0 3 o o o 0 5 o o o 1 4 o o - 1 2 o o o " + }, + { + "local_env": "Pnma\nHo (4c) F[Ho](F)(F)(F)(F)F.[F].[F].[F]\nF (4c) F[Ho](F)(F)F.F[Ho](F)(F)F.F[Ho](F)F\nF (8d) F[Ho](F)(F)F.F[Ho](F)F.F[Ho](F)F", + "composition": "F12Ho4", + "cif_symmetrized": "data_HoF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.37\n_cell_length_b 6.9\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HoF3\n_chemical_formula_sum 'Ho4 F12'\n_cell_volume 194.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.13 0.75 0.56 1.0\n F F1 8 0.16 0.06 0.38 1.0\n F F2 4 0.02 0.25 0.91 1.0\n", + "cif_p1": "data_HoF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 6.37\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoF3\n_chemical_formula_sum 'Ho4 F12'\n_cell_volume 194.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.56 0.13 0.75 1.0\n Ho Ho1 1 0.94 0.63 0.75 1.0\n Ho Ho2 1 0.06 0.37 0.25 1.0\n Ho Ho3 1 0.44 0.87 0.25 1.0\n F F4 1 0.88 0.34 0.94 1.0\n F F5 1 0.09 0.98 0.75 1.0\n F F6 1 0.62 0.84 0.56 1.0\n F F7 1 0.91 0.02 0.25 1.0\n F F8 1 0.41 0.48 0.75 1.0\n F F9 1 0.38 0.16 0.44 1.0\n F F10 1 0.12 0.66 0.44 1.0\n F F11 1 0.62 0.84 0.94 1.0\n F F12 1 0.38 0.16 0.06 1.0\n F F13 1 0.59 0.52 0.25 1.0\n F F14 1 0.12 0.66 0.06 1.0\n F F15 1 0.88 0.34 0.56 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nHo 1 4.4 2 86\nHo 3 3.6 2 53 1 180\nF 2 2.3 1 39 3 169\nF 4 3.8 2 64 3 90\nF 2 2.3 4 19 6 -27\nF 1 3.8 3 64 5 -98\nF 1 2.3 2 45 5 116\nF 3 2.3 1 19 8 27\nF 3 2.3 4 39 7 47\nF 2 2.3 7 68 9 -76\nF 3 2.3 10 68 8 21\nF 4 2.3 3 45 11 116\nF 3 2.3 4 39 11 127\nF 2 2.3 1 39 5 127", + "mbid": "mb-log-kvrh-02348", + "atom_sequences": "Ho Ho Ho Ho F F F F F F F F F F F F", + "atom_sequences_plusplus": "Ho Ho Ho Ho F F F F F F F F F F F F 4.43 6.37 6.9 90 90 90", + "crystal_text_llm": "4.4 6.4 6.9\n90 90 90\nHo\n0.56 0.13 0.75\nHo\n0.94 0.63 0.75\nHo\n0.06 0.37 0.25\nHo\n0.44 0.87 0.25\nF\n0.88 0.34 0.94\nF\n0.09 0.98 0.75\nF\n0.62 0.84 0.56\nF\n0.91 0.02 0.25\nF\n0.41 0.48 0.75\nF\n0.38 0.16 0.44\nF\n0.12 0.66 0.44\nF\n0.62 0.84 0.94\nF\n0.38 0.16 0.06\nF\n0.59 0.52 0.25\nF\n0.12 0.66 0.06\nF\n0.88 0.34 0.56", + "slices": "Ho Ho Ho Ho F F F F F F F F F F F F 0 5 o - o 0 5 + - o 0 9 o o o 0 12 o o + 0 8 o o o 0 6 o - o 0 11 o - o 0 15 o o o 0 4 o o o 1 15 o o o 1 8 o o o 1 8 + o o 1 4 o o o 1 6 o o o 1 11 o o o 1 10 + o o 1 14 + o + 1 5 + o o 2 4 - o - 2 15 - o o 2 7 - o o 2 13 - o o 2 13 o o o 2 12 o o o 2 9 o o o 2 14 o o o 2 10 o o o 3 14 o o o 3 10 o o o 3 12 o + o 3 9 o + o 3 7 - + o 3 7 o + o 3 11 o o - 3 13 o o o 3 6 o o o 4 12 o o + 4 12 + o + 4 8 o o o 4 8 + o o 4 13 o o + 4 5 + - o 4 15 o o o 4 14 + o + 4 7 o o + 5 6 - o o 5 6 o o o 5 11 - o o 5 11 o o o 5 15 - + o 5 10 o o o 5 14 o o + 5 9 o + o 5 12 o + + 6 10 o o o 6 10 + o o 6 8 o o o 6 9 o + o 6 7 o + o 6 11 o o o 6 13 o o o 7 11 o - - 7 12 o o o 7 12 + o o 7 15 o o o 7 9 o o o 7 9 + o o 7 14 + - o 7 10 + - o 8 9 o o o 8 15 - o o 8 15 o o o 8 12 o o + 8 10 o o o 8 14 o o + 8 11 o o o 9 15 - o o 9 15 o o o 9 13 o o o 9 12 o o o 10 13 - o o 10 13 o o o 10 15 - o o 10 14 o o o 11 14 o o + 11 14 + o + 11 12 o + + 11 13 o o + 12 13 o o o 13 14 o o o 13 14 + o o 13 15 o o o " + }, + { + "local_env": "I4/mmm\nO (1b) O1[Fe]2[Fe][Fe]1[Fe]2\nFe (2c) [O][Fe]([S])([S])([S])([S])[O]\nF (2d) F[Sr]F.F[Sr]F.F[Sr].[Sr]\nSr (2e) F[Sr]F.[O].[F].[F].[S].[S].[S].[S]\nS (2e) [Fe]12[Fe]3S42[Fe]1[Fe]34.F[Sr]F.F[Sr].F[Sr].[Sr]", + "composition": "F2Fe2OS2Sr2", + "cif_symmetrized": "data_Sr2Fe2S2OF2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2Fe2S2OF2\n_chemical_formula_sum 'Sr4 Fe4 S4 O2 F4'\n_cell_volume 306.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.33 1.0\n Fe Fe1 4 0.0 0.5 0.0 1.0\n S S2 4 0.0 0.0 0.09 1.0\n O O3 2 0.0 0.0 0.5 1.0\n F F4 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr2Fe2S2OF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.11\n_cell_length_c 9.55\n_cell_angle_alpha 102.41\n_cell_angle_beta 102.41\n_cell_angle_gamma 89.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Fe2S2OF2\n_chemical_formula_sum 'Sr2 Fe2 S2 O1 F2'\n_cell_volume 153.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.33 0.33 0.66 1.0\n Sr Sr1 1 0.67 0.67 0.34 1.0\n Fe Fe2 1 0.0 0.5 1.0 1.0\n Fe Fe3 1 0.5 0.0 1.0 1.0\n S S4 1 0.09 0.09 0.19 1.0\n S S5 1 0.91 0.91 0.81 1.0\n O O6 1 0.5 0.5 0.0 1.0\n F F7 1 0.75 0.25 0.5 1.0\n F F8 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nFe 1 3.7 2 150\nFe 3 2.9 1 67 2 -136\nS 2 3.2 1 70 3 -130\nS 1 3.2 2 70 3 -50\nO 2 3.1 5 64 1 180\nF 1 2.5 2 36 5 90\nF 2 2.5 1 36 8 -180", + "mbid": "mb-log-kvrh-02361", + "atom_sequences": "Sr Sr Fe Fe S S O F F", + "atom_sequences_plusplus": "Sr Sr Fe Fe S S O F F 4.1 4.11 9.55 102 102 89", + "crystal_text_llm": "4.1 4.1 9.6\n102 102 89\nSr\n0.33 0.33 0.66\nSr\n0.67 0.67 0.34\nFe\n0.00 0.50 1.00\nFe\n0.50 0.00 1.00\nS\n0.09 0.09 0.19\nS\n0.91 0.91 0.81\nO\n0.50 0.50 0.00\nF\n0.75 0.25 0.50\nF\n0.25 0.75 0.50", + "slices": "Sr Sr Fe Fe S S O F F 0 8 o - o 0 8 o o o 0 7 - o o 0 7 o o o 0 5 o o o 0 5 o - o 0 5 - o o 0 5 - - o 1 8 o o o 1 8 + o o 1 7 o o o 1 7 o + o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 6 - o + 2 6 o o + 2 4 o + + 2 4 o o + 2 5 - o o 2 5 - - o 3 6 o o + 3 6 o - + 3 4 + o + 3 4 o o + 3 5 o - o 3 5 - - o 4 6 - - o 4 6 - o o 4 6 o - o 4 6 o o o 5 6 o o + 5 6 o + + 5 6 + o + 5 6 + + + 7 8 o - o 7 8 o o o 7 8 + - o 7 8 + o o " + }, + { + "local_env": "P-62m\nSn (1b) [Cd][Sn]([Cd])([Cd])[Cd].[Ca].[Ca].[Ca].[Cd].[Cd]\nSn (2c) [Ca][Cd]([Sn]1([Ca][Cd]1[Ca])[Cd]([Ca])[Ca])[Ca]\nCd (3f) [Ca][Sn@]12[Ca][Sn@]34[Cd]52([Sn@]([Ca]1)([Cd]3)[Cd]4)[Ca][Sn]5([Ca])[Ca]\nCa (3g) [Ca][Sn@]12[Ca][Sn@]34[Ca][Cd]2[Sn@]2([Cd]4)[Cd][Sn@@]4([Cd]1)[Ca][Sn@]([Cd]3)([Ca]4)[Cd]2", + "composition": "Ca3Cd3Sn3", + "cif_symmetrized": "data_CaCdSn\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural CaCdSn\n_chemical_formula_sum 'Ca3 Cd3 Sn3'\n_cell_volume 244.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.58 0.5 1.0\n Cd Cd1 3 0.0 0.25 0.0 1.0\n Sn Sn2 2 0.33 0.67 0.0 1.0\n Sn Sn3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CaCdSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCdSn\n_chemical_formula_sum 'Ca3 Cd3 Sn3'\n_cell_volume 244.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.58 0.5 1.0\n Ca Ca1 1 0.58 0.0 0.5 1.0\n Ca Ca2 1 0.42 0.42 0.5 1.0\n Cd Cd3 1 0.25 0.0 0.0 1.0\n Cd Cd4 1 0.75 0.75 0.0 1.0\n Cd Cd5 1 0.0 0.25 0.0 1.0\n Sn Sn6 1 0.0 0.0 0.5 1.0\n Sn Sn7 1 0.67 0.33 0.0 1.0\n Sn Sn8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 7.7\nCa 1 4.0 2 15\nCd 2 3.4 3 59 1 53\nCd 3 3.4 4 91 1 -102\nCd 4 3.4 1 26 3 -157\nSn 4 3.1 6 56 3 67\nSn 4 2.9 5 30 3 -109\nSn 5 2.9 6 30 1 -44", + "mbid": "mb-log-kvrh-02372", + "atom_sequences": "Ca Ca Ca Cd Cd Cd Sn Sn Sn", + "atom_sequences_plusplus": "Ca Ca Ca Cd Cd Cd Sn Sn Sn 7.73 7.73 4.73 90 90 120", + "crystal_text_llm": "7.7 7.7 4.7\n90 90 119\nCa\n0.00 0.58 0.50\nCa\n0.58 0.00 0.50\nCa\n0.42 0.42 0.50\nCd\n0.25 0.00 0.00\nCd\n0.75 0.75 0.00\nCd\n0.00 0.25 0.00\nSn\n0.00 0.00 0.50\nSn\n0.67 0.33 0.00\nSn\n0.33 0.67 0.00", + "slices": "Ca Ca Ca Cd Cd Cd Sn Sn Sn 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 4 - o o 0 4 - o + 0 6 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 + o o 1 5 + o + 1 6 + o o 2 5 o o o 2 5 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o o + 2 4 o o o 2 4 o o + 3 4 - - o 3 6 o o - 3 6 o o o 3 5 o o o 3 8 o - o 3 7 o o o 4 8 o o o 4 7 o o o 4 6 + + - 4 6 + + o 4 5 + + o 5 7 - o o 5 6 o o - 5 6 o o o 5 8 o o o " + }, + { + "local_env": "P6_3/m\nEu (2c) Cl[Eu](Cl)(Cl)(Cl)(Cl)Cl.[Cl].[Cl].[Cl]\nCl (6h) Cl[Eu](Cl)(Cl)Cl.Cl[Eu](Cl)(Cl)Cl.Cl[Eu]", + "composition": "Cl6Eu2", + "cif_symmetrized": "data_EuCl3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.56\n_cell_length_b 7.56\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural EuCl3\n_chemical_formula_sum 'Eu2 Cl6'\n_cell_volume 209.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.33 0.67 0.25 1.0\n Cl Cl1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_EuCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.56\n_cell_length_b 7.56\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuCl3\n_chemical_formula_sum 'Eu2 Cl6'\n_cell_volume 209.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.33 0.67 0.25 1.0\n Eu Eu1 1 0.67 0.33 0.75 1.0\n Cl Cl2 1 0.39 0.3 0.25 1.0\n Cl Cl3 1 0.91 0.61 0.25 1.0\n Cl Cl4 1 0.3 0.91 0.75 1.0\n Cl Cl5 1 0.61 0.7 0.75 1.0\n Cl Cl6 1 0.09 0.39 0.75 1.0\n Cl Cl7 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "Eu\nEu 1 4.9\nCl 2 2.9 1 35\nCl 2 2.9 3 73 1 -76\nCl 1 2.9 3 133 2 -37\nCl 1 2.9 2 35 3 180\nCl 1 2.9 3 71 6 -78\nCl 2 2.9 3 73 4 -77", + "mbid": "mb-log-kvrh-02378", + "atom_sequences": "Eu Eu Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Eu Eu Cl Cl Cl Cl Cl Cl 7.56 7.56 4.23 90 90 120", + "crystal_text_llm": "7.6 7.6 4.2\n90 90 119\nEu\n0.33 0.67 0.25\nEu\n0.67 0.33 0.75\nCl\n0.39 0.30 0.25\nCl\n0.91 0.61 0.25\nCl\n0.30 0.91 0.75\nCl\n0.61 0.70 0.75\nCl\n0.09 0.39 0.75\nCl\n0.70 0.09 0.25", + "slices": "Eu Eu Cl Cl Cl Cl Cl Cl 0 6 o o - 0 6 o o o 0 3 - o o 0 4 o o - 0 4 o o o 0 2 o o o 0 5 o o - 0 5 o o o 0 7 o + o 1 2 o o o 1 2 o o + 1 4 o - o 1 5 o o o 1 7 o o o 1 7 o o + 1 3 o o o 1 3 o o + 1 6 + o o 2 6 o o - 2 6 o o o 2 4 o - - 2 4 o - o 2 7 o o o 2 5 o o - 2 5 o o o 2 3 o o o 3 5 o o - 3 5 o o o 3 6 + o - 3 6 + o o 3 7 o o o 3 4 + o - 3 4 + o o 4 6 o o o 4 5 o o o 4 7 o + o 4 7 o + + 5 6 o o o 5 7 o + o 5 7 o + + 6 7 - o o 6 7 - o + " + }, + { + "local_env": "I4_1/amd\nSr (2a) [Li]N([Sr]N([Li])[Li])[Li].[Li]N([Li])[Li].[Li]N([Li])[Li]\nN (4e) [Li][N]([Li])([Li])[Li].[Sr][Sr].[Li]\nLi (4e) [Li][N]([Sr][N]([Li])([Li])[Li])([Li])[Li].[Li]N([Li])[Li]\nLi (4e) [Li][N].[N]", + "composition": "Li8N4Sr2", + "cif_symmetrized": "data_SrLi4N2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 27.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural SrLi4N2\n_chemical_formula_sum 'Sr4 Li16 N8'\n_cell_volume 396.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.0 1.0\n Li Li1 8 0.0 0.0 0.1 1.0\n Li Li2 8 0.0 0.0 0.43 1.0\n N N3 8 0.0 0.0 0.18 1.0\n", + "cif_p1": "data_SrLi4N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 13.8\n_cell_angle_alpha 97.98\n_cell_angle_beta 97.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLi4N2\n_chemical_formula_sum 'Sr2 Li8 N4'\n_cell_volume 198.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.62 0.88 0.75 1.0\n Sr Sr13 1 0.38 0.12 0.25 1.0\n Li Li0 1 0.73 0.98 0.96 1.0\n Li Li1 1 0.48 0.23 0.46 1.0\n Li Li2 1 0.05 0.3 0.61 1.0\n Li Li3 1 0.8 0.55 0.11 1.0\n Li Li4 1 0.95 0.7 0.39 1.0\n Li Li5 1 0.27 0.02 0.04 1.0\n Li Li6 1 0.52 0.77 0.54 1.0\n Li Li7 1 0.2 0.45 0.89 1.0\n N N8 1 0.19 0.94 0.89 1.0\n N N9 1 0.44 0.69 0.39 1.0\n N N10 1 0.81 0.06 0.11 1.0\n N N11 1 0.56 0.31 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 7.0\nLi 1 2.8 2 164\nLi 2 2.8 1 16 3 0\nLi 4 2.8 1 49 2 -115\nLi 2 3.3 4 126 5 135\nLi 4 2.8 2 72 6 0\nLi 2 2.8 6 54 7 -180\nLi 4 2.2 7 65 1 24\nLi 3 2.8 1 72 5 0\nN 10 1.9 3 49 1 -69\nN 7 1.9 9 50 4 67\nN 6 1.9 8 49 2 69\nN 5 1.9 4 50 9 -67", + "mbid": "mb-log-kvrh-02380", + "atom_sequences": "Sr Sr Li Li Li Li Li Li Li Li N N N N", + "atom_sequences_plusplus": "Sr Sr Li Li Li Li Li Li Li Li N N N N 3.83 3.83 13.8 97 97 90", + "crystal_text_llm": "3.8 3.8 13.8\n97 97 89\nSr\n0.62 0.88 0.75\nSr\n0.38 0.12 0.25\nLi\n0.73 0.98 0.96\nLi\n0.48 0.23 0.46\nLi\n0.05 0.30 0.61\nLi\n0.80 0.55 0.11\nLi\n0.95 0.70 0.39\nLi\n0.27 0.02 0.04\nLi\n0.52 0.77 0.54\nLi\n0.20 0.45 0.89\nN\n0.19 0.94 0.89\nN\n0.44 0.69 0.39\nN\n0.81 0.06 0.11\nN\n0.56 0.31 0.61", + "slices": "Sr Sr Li Li Li Li Li Li Li Li N N N N 0 13 o o o 0 13 o + o 0 8 o o o 0 10 o o o 0 10 + o o 0 2 o o o 1 7 o o o 1 12 - o o 1 12 o o o 1 11 o - o 1 11 o o o 1 3 o o o 2 10 o o o 2 10 + o o 2 7 o + + 2 7 + + + 2 12 o + + 3 11 o - o 3 11 o o o 3 8 o - o 3 8 o o o 3 13 o o o 4 13 - o o 4 13 o o o 5 12 o + o 5 12 o o o 6 11 o o o 6 11 + o o 7 10 o - - 7 12 - o o 7 12 o o o 8 11 o o o 8 13 o o o 8 13 o + o 9 10 o o o 9 10 o - o " + }, + { + "local_env": "Pnma\nNb (4c) [C][Nb]([Nb])([C])[C]\nNb (4c) [C][Nb]([Nb])([C])[C]\nC (4c) [Nb]1[Nb]2[Nb][C@]32[Nb@]21[Nb][Nb]32", + "composition": "C4Nb8", + "cif_symmetrized": "data_Nb2C\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.02\n_cell_length_b 3.11\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Nb2C\n_chemical_formula_sum 'Nb8 C4'\n_cell_volume 171.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.05 0.25 0.75 1.0\n Nb Nb1 4 0.2 0.25 0.23 1.0\n C C2 4 0.12 0.75 0.49 1.0\n", + "cif_p1": "data_Nb2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 5.0\n_cell_length_c 11.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2C\n_chemical_formula_sum 'Nb8 C4'\n_cell_volume 171.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.73 0.3 1.0\n Nb Nb1 1 0.5 0.27 0.7 1.0\n Nb Nb2 1 0.5 0.75 0.55 1.0\n Nb Nb3 1 0.0 0.77 0.8 1.0\n Nb Nb4 1 0.5 0.75 0.05 1.0\n Nb Nb5 1 0.0 0.25 0.45 1.0\n Nb Nb6 1 0.0 0.25 0.95 1.0\n Nb Nb7 1 0.5 0.23 0.2 1.0\n C C8 1 0.5 0.99 0.38 1.0\n C C9 1 0.0 0.01 0.62 1.0\n C C10 1 0.5 0.51 0.88 1.0\n C C11 1 0.0 0.49 0.12 1.0\n", + "zmatrix": "Nb\nNb 1 5.3\nNb 2 3.0 1 32\nNb 2 3.1 3 63 1 -112\nNb 1 3.2 3 121 2 -111\nNb 1 3.0 3 61 2 0\nNb 4 3.1 2 61 3 179\nNb 5 3.1 1 60 6 1\nC 1 2.2 3 45 5 -51\nC 2 2.2 6 45 7 51\nC 7 2.2 4 45 2 55\nC 5 2.2 8 45 1 -55", + "mbid": "mb-log-kvrh-02387", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb C C C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb C C C C 3.11 5.0 11.02 90 90 90", + "crystal_text_llm": "3.1 5.0 11.0\n90 90 90\nNb\n0.00 0.73 0.30\nNb\n0.50 0.27 0.70\nNb\n0.50 0.75 0.55\nNb\n0.00 0.77 0.80\nNb\n0.50 0.75 0.05\nNb\n0.00 0.25 0.45\nNb\n0.00 0.25 0.95\nNb\n0.50 0.23 0.20\nC\n0.50 0.99 0.38\nC\n0.00 0.01 0.62\nC\n0.50 0.51 0.88\nC\n0.00 0.49 0.12", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb C C C C 0 8 - o o 0 8 o o o 0 11 o o o 1 9 o o o 1 9 + o o 1 10 o o o 2 9 o + o 2 9 + + o 2 8 o o o 3 10 - o o 3 10 o o o 3 9 o + o 4 11 o o o 4 11 + o o 4 10 o o - 5 8 - - o 5 8 o - o 5 9 o o o 6 10 - o o 6 10 o o o 6 11 o o + 7 11 o o o 7 11 + o o 7 8 o - o " + }, + { + "local_env": "Cmc2_1\nAl (2a) [Al]1[Al][Al]2[Al]3[Al]1[Al]1423[Al@]23[Fe]5674[Al@@]1([Al]36)[Al]7[Al]25\nAl (2a) [Al]1[Al][Al]2[Al]3[Al]1[Al]1423[Al@]23[Fe]5674[Al@@]1([Al]36)[Al]7[Al]25\nFe (2a) [Al]1[Al][Fe]2341[Al@]15[Al@]62[Al]2731[Al]1384[Al@]52[Al]8[Al]3[Al@]671\nAl (4b) [Al]1[Al]2[Al]3[Al]4562[Fe]271[Al][Al]2[Al]147[Fe]25([Al]3)[Al@@]61[Al]2\nAl (4b) [Al]1[Fe@@]23[Al][Al]4563[Al]37([Al@@]81[Al@@]14[Fe]538[Al@@]67[Al]=[Al]1)[Al]2", + "composition": "Al12Fe2", + "cif_symmetrized": "data_Al6Fe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.43\n_cell_length_b 6.45\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Al6Fe\n_chemical_formula_sum 'Al24 Fe4'\n_cell_volume 422.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.0 0.15 0.6 1.0\n Al Al1 8 0.18 0.5 0.0 1.0\n Al Al2 8 0.18 0.21 0.25 1.0\n Fe Fe3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_Al6Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Fe\n_chemical_formula_sum 'Al12 Fe2'\n_cell_volume 211.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.68 0.32 0.5 1.0\n Al Al1 1 0.15 0.15 0.1 1.0\n Al Al2 1 0.68 0.32 0.0 1.0\n Al Al3 1 0.86 0.86 0.9 1.0\n Al Al4 1 0.03 0.39 0.75 1.0\n Al Al5 1 0.32 0.68 0.0 1.0\n Al Al6 1 0.14 0.14 0.4 1.0\n Al Al7 1 0.97 0.61 0.25 1.0\n Al Al8 1 0.61 0.97 0.25 1.0\n Al Al9 1 0.39 0.03 0.75 1.0\n Al Al10 1 0.85 0.85 0.6 1.0\n Al Al11 1 0.32 0.68 0.5 1.0\n Fe Fe12 1 0.46 0.46 0.25 1.0\n Fe Fe13 1 0.54 0.54 0.75 1.0\n", + "zmatrix": "Al\nAl 1 4.4\nAl 2 2.8 1 72\nAl 1 4.4 3 143 2 -121\nAl 1 3.9 4 66 2 -51\nAl 3 2.6 2 62 1 -100\nAl 2 2.7 1 37 5 -21\nAl 3 2.9 1 40 6 91\nAl 8 2.7 6 47 3 180\nAl 5 2.7 1 47 7 100\nAl 4 2.7 1 37 8 20\nAl 1 2.6 11 62 7 -1\nFe 7 2.4 2 57 9 -18\nFe 4 2.4 11 57 10 -18", + "mbid": "mb-log-kvrh-02392", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe 4.92 4.92 8.82 90 90 98", + "crystal_text_llm": "4.9 4.9 8.8\n90 90 98\nAl\n0.68 0.32 0.50\nAl\n0.15 0.15 0.10\nAl\n0.68 0.32 0.00\nAl\n0.86 0.86 0.90\nAl\n0.03 0.39 0.75\nAl\n0.32 0.68 0.00\nAl\n0.14 0.14 0.40\nAl\n0.97 0.61 0.25\nAl\n0.61 0.97 0.25\nAl\n0.39 0.03 0.75\nAl\n0.85 0.85 0.60\nAl\n0.32 0.68 0.50\nFe\n0.46 0.46 0.25\nFe\n0.54 0.54 0.75", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe 0 6 o o o 0 6 + o o 0 8 o - o 0 9 o o o 0 12 o o o 0 13 o o o 0 11 o o o 0 10 o - o 0 10 o o o 0 7 o o o 0 4 + o o 1 3 - - - 1 6 o o o 1 8 - - o 1 8 o - o 1 7 - - o 1 7 - o o 1 2 - o o 1 2 o o o 1 5 o - o 1 5 o o o 1 12 o o o 2 9 o o - 2 8 o - o 2 13 o o - 2 12 o o o 2 5 o o o 2 3 o - - 2 3 o o - 2 4 + o - 2 7 o o o 3 13 o o o 3 10 o o o 3 5 o o + 3 5 + o + 3 9 o + o 3 9 + + o 3 4 + o o 3 4 + + o 4 10 - - o 4 10 - o o 4 13 - o o 4 13 o o o 4 9 o o o 4 11 o o o 4 5 o o + 5 7 - o o 5 13 o o - 5 12 o o o 5 9 o + - 5 8 o o o 6 8 - - o 6 8 o - o 6 7 - - o 6 7 - o o 6 10 - - o 6 11 o - o 6 11 o o o 6 12 o o o 7 12 o o o 7 12 + o o 7 8 o o o 7 11 + o o 8 12 o o o 8 12 o + o 8 11 o o o 9 11 o - o 9 10 - - o 9 10 o - o 9 13 o - o 9 13 o o o 10 11 o o o 10 11 + o o 10 13 o o o 11 12 o o o 11 13 o o o " + }, + { + "local_env": "Pmmn\nYb (2a) [Au@]123[Au@]45[Au]673[Au@]38[Au@]91[Au]1%102[Au]2%115[Au]5%124[Yb]46%102[Au]291[Au@]%11%12[Au@]82[Au]7354\nAu (2b) [Au@@]123[Yb@@]45[Au@]62[Yb@@]21[Au@]17[Au]892[Yb]2%103[Au]3%115[Au@]54[Yb]461[Au]1823[Au]9%10%11[Au]7541\nAu (4e) [Yb@@]123[Au@]45[Au]672[Yb]289[Au@@]%101[Au]1%113[Au]3%125[Yb@]54[Au]462[Au]78%113[Au]294[Yb@@]%101[Au@]%1252", + "composition": "Au6Yb2", + "cif_symmetrized": "data_YbAu3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 5.08\n_cell_length_b 5.83\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural YbAu3\n_chemical_formula_sum 'Yb2 Au6'\n_cell_volume 157.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.34 1.0\n Au Au1 4 0.0 0.25 0.84 1.0\n Au Au2 2 0.0 0.5 0.33 1.0\n", + "cif_p1": "data_YbAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.34\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbAu3\n_chemical_formula_sum 'Yb2 Au6'\n_cell_volume 157.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.25 0.66 0.25 1.0\n Yb Yb1 1 0.75 0.34 0.75 1.0\n Au Au2 1 0.75 0.84 0.0 1.0\n Au Au3 1 0.25 0.16 0.5 1.0\n Au Au4 1 0.25 0.16 1.0 1.0\n Au Au5 1 0.75 0.84 0.5 1.0\n Au Au6 1 0.25 0.67 0.75 1.0\n Au Au7 1 0.75 0.33 0.25 1.0\n", + "zmatrix": "Yb\nYb 1 4.2\nAu 1 3.1 2 87\nAu 1 3.0 2 47 3 137\nAu 4 2.9 2 62 1 -125\nAu 3 2.9 2 31 1 92\nAu 1 2.9 6 61 5 31\nAu 2 2.9 4 61 3 -31", + "mbid": "mb-log-kvrh-02398", + "atom_sequences": "Yb Yb Au Au Au Au Au Au", + "atom_sequences_plusplus": "Yb Yb Au Au Au Au Au Au 5.08 5.34 5.83 90 90 90", + "crystal_text_llm": "5.1 5.3 5.8\n90 90 90\nYb\n0.25 0.66 0.25\nYb\n0.75 0.34 0.75\nAu\n0.75 0.84 0.00\nAu\n0.25 0.16 0.50\nAu\n0.25 0.16 1.00\nAu\n0.75 0.84 0.50\nAu\n0.25 0.67 0.75\nAu\n0.75 0.33 0.25", + "slices": "Yb Yb Au Au Au Au Au Au 0 7 - o o 0 7 o o o 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o o o 0 4 o o - 0 4 o + - 0 3 o o o 0 3 o + o 0 6 o o - 0 6 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 7 o o o 1 7 o o + 1 5 o - o 1 5 o o o 1 2 o - + 1 2 o o + 2 6 o o - 2 6 + o - 2 4 o + - 2 4 + + - 2 7 o o o 2 7 o + o 2 5 o o - 2 5 o o o 3 5 - - o 3 5 o - o 3 7 - o o 3 7 o o o 3 6 o - o 3 6 o o o 3 4 o o - 3 4 o o o 4 7 - o + 4 7 o o + 4 6 o - o 4 6 o o o 5 6 o o o 5 6 + o o 5 7 o o o 5 7 o + o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Mo]12345[Mo]6789[Mo]%10%112[Si]2%121[Mo]1%133[Mo]346[Si]468[Si]8572[Mo]2%11%121[Mo]9%104[Mo]%133682\nMo (2b) [Mo]12345[Si]6789[Mo]%10%112[Mo]2%121[Si]1%13%144[Mo]4%1536[Si]36%112[Mo]29%10[Mo]9%108[Mo@]87[Mo]751[Si]1%15%108[Mo]4629[Mo]%1471[Mo@@]%12%133\nSi (4h) [Mo@@]123[Mo@@]45[Mo]6781[Mo]19%102[Mo]2%113[Mo]3%125[Mo]5%1346[Mo]471([Si]89235)[Mo@]%10%11[Mo@@]%12%134\nMo (8k) [Si]1[Mo]2345[Mo]6781[Si@]15[Mo]597[Si]7%104[Mo]485[Si]6[Mo@]74[Si]2[Si]3[Mo@]19%10", + "composition": "Mo10Si6", + "cif_symmetrized": "data_Si3Mo5\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 9.69\n_cell_length_b 9.69\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Si3Mo5\n_chemical_formula_sum 'Si12 Mo20'\n_cell_volume 463.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 8 0.17 0.33 0.5 1.0\n Si Si1 4 0.0 0.0 0.25 1.0\n Mo Mo2 16 0.08 0.22 0.0 1.0\n Mo Mo3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Si3Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 7.28\n_cell_length_c 7.28\n_cell_angle_alpha 83.41\n_cell_angle_beta 70.2\n_cell_angle_gamma 70.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3Mo5\n_chemical_formula_sum 'Si6 Mo10'\n_cell_volume 231.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.83 0.5 0.83 1.0\n Si Si1 1 0.67 0.17 0.5 1.0\n Si Si2 1 0.33 0.83 0.5 1.0\n Si Si3 1 0.17 0.5 0.17 1.0\n Si Si4 1 0.75 0.0 0.0 1.0\n Si Si5 1 0.25 0.0 0.0 1.0\n Mo Mo6 1 0.28 0.15 0.3 1.0\n Mo Mo7 1 0.72 0.85 0.7 1.0\n Mo Mo8 1 0.42 0.3 0.85 1.0\n Mo Mo9 1 0.58 0.7 0.15 1.0\n Mo Mo10 1 0.92 0.85 0.3 1.0\n Mo Mo11 1 0.22 0.7 0.85 1.0\n Mo Mo12 1 0.78 0.3 0.15 1.0\n Mo Mo13 1 0.08 0.15 0.7 1.0\n Mo Mo14 1 0.75 0.5 0.5 1.0\n Mo Mo15 1 0.25 0.5 0.5 1.0\n", + "zmatrix": "Si\nSi 1 4.1\nSi 1 4.1 2 68\nSi 3 4.1 2 56 1 180\nSi 4 3.8 2 58 3 149\nSi 5 2.5 4 71 2 123\nMo 4 2.6 5 43 6 68\nMo 1 2.6 3 43 2 158\nMo 2 2.6 1 43 3 -95\nMo 3 2.6 4 43 2 95\nMo 8 2.7 3 61 10 24\nMo 3 2.6 9 36 1 -75\nMo 2 2.6 5 43 10 -17\nMo 7 2.7 2 61 9 -24\nMo 1 2.6 2 39 3 -31\nMo 15 2.5 4 32 3 74", + "mbid": "mb-log-kvrh-02407", + "atom_sequences": "Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 4.94 7.28 7.28 83 70 70", + "crystal_text_llm": "4.9 7.3 7.3\n83 70 70\nSi\n0.83 0.50 0.83\nSi\n0.67 0.17 0.50\nSi\n0.33 0.83 0.50\nSi\n0.17 0.50 0.17\nSi\n0.75 0.00 0.00\nSi\n0.25 0.00 0.00\nMo\n0.28 0.15 0.30\nMo\n0.72 0.85 0.70\nMo\n0.42 0.30 0.85\nMo\n0.58 0.70 0.15\nMo\n0.92 0.85 0.30\nMo\n0.22 0.70 0.85\nMo\n0.78 0.30 0.15\nMo\n0.08 0.15 0.70\nMo\n0.75 0.50 0.50\nMo\n0.25 0.50 0.50", + "slices": "Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 8 o o o 0 8 + o o 0 12 o o + 0 14 o o o 0 11 o o o 0 11 + o o 0 9 o o + 0 13 + o o 0 15 + o o 0 7 o o o 1 6 o o o 1 6 + o o 1 13 o o o 1 13 + o o 1 7 o - o 1 15 o o o 1 8 o o o 1 10 o - o 1 12 o o o 1 14 o o o 2 15 o o o 2 11 o o o 2 10 - o o 2 10 o o o 2 13 o + o 2 7 - o o 2 7 o o o 2 9 o o o 2 14 o o o 2 6 o + o 3 12 - o o 3 12 o o o 3 6 o o o 3 9 - o o 3 9 o o o 3 14 - o o 3 10 - o o 3 8 o o - 3 11 o o - 3 15 o o o 4 7 o - - 4 9 o - o 4 5 o o o 4 5 + o o 4 8 o o - 4 6 o o o 4 11 + - - 4 10 o - o 4 13 + o - 4 12 o o o 5 11 o - - 5 10 - - o 5 13 o o - 5 12 - o o 5 7 o - - 5 9 o - o 5 8 o o - 5 6 o o o 6 10 - - o 6 10 o - o 6 12 - o o 6 12 o o o 6 13 o o o 6 14 - o o 6 15 o o o 7 14 o o o 7 11 o o o 7 11 + o o 7 13 o + o 7 13 + + o 7 15 + o o 7 10 o o o 8 13 o o o 8 13 + o o 8 15 o o o 8 12 - o + 8 12 o o + 8 14 o o o 8 11 o o o 9 15 o o o 9 11 o o - 9 11 + o - 9 10 - o o 9 10 o o o 9 14 o o o 9 12 o o o 10 14 o o o 10 15 + o o 11 15 o o o 11 14 o o o 12 15 o o o 12 14 o o o 13 14 - o o 13 15 o o o 14 15 o o o 14 15 + o o " + }, + { + "local_env": "C2/m\nZn (1a) [Na][Sn][Zn]([Sn])([Na])[Na].[Na].[Na].[Na]\nNa (2i) [Na][Na].[Na][Sn].[Zn][Sn].[Zn][Sn].[Na].[Na].[Na].[Na]\nSn (2i) [Na][Sn]([Zn])([Na])[Na].[Na][Na].[Na][Na].[Na]\nNa (2i) [Na][Sn][Na].[Na][Sn][Na].[Na][Na].[Na][Sn].[Na][Sn]\nNa (2i) [Na][Sn][Zn][Na].[Na][Sn][Zn][Na].[Na][Zn][Sn].[Na]", + "composition": "Na6Sn2Zn", + "cif_symmetrized": "data_Na6ZnSn2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.13\n_cell_length_b 5.5\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na6ZnSn2\n_chemical_formula_sum 'Na12 Zn2 Sn4'\n_cell_volume 519.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.03 0.5 0.72 1.0\n Na Na1 4 0.17 0.0 0.59 1.0\n Na Na2 4 0.21 0.5 0.07 1.0\n Zn Zn3 2 0.0 0.0 0.0 1.0\n Sn Sn4 4 0.15 0.0 0.25 1.0\n", + "cif_p1": "data_Na6ZnSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 5.76\n_cell_length_c 9.41\n_cell_angle_alpha 96.92\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6ZnSn2\n_chemical_formula_sum 'Na6 Zn1 Sn2'\n_cell_volume 259.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.47 0.94 0.28 1.0\n Na Na1 1 0.17 0.35 0.59 1.0\n Na Na2 1 0.29 0.59 0.93 1.0\n Na Na3 1 0.83 0.65 0.41 1.0\n Na Na4 1 0.53 0.06 0.72 1.0\n Na Na5 1 0.71 0.41 0.07 1.0\n Zn Zn6 1 0.0 0.0 0.0 1.0\n Sn Sn7 1 0.15 0.29 0.25 1.0\n Sn Sn8 1 0.85 0.71 0.75 1.0\n", + "zmatrix": "Na\nNa 1 4.5\nNa 2 3.3 1 117\nNa 1 3.4 2 53 3 92\nNa 2 3.4 3 76 4 72\nNa 4 3.3 1 76 2 114\nZn 6 3.5 1 84 4 118\nSn 7 2.6 2 16 1 0\nSn 4 3.2 5 46 3 42", + "mbid": "mb-log-kvrh-02413", + "atom_sequences": "Na Na Na Na Na Na Zn Sn Sn", + "atom_sequences_plusplus": "Na Na Na Na Na Na Zn Sn Sn 5.5 5.76 9.41 96 90 118", + "crystal_text_llm": "5.5 5.8 9.4\n96 90 118\nNa\n0.47 0.94 0.28\nNa\n0.17 0.35 0.59\nNa\n0.29 0.59 0.93\nNa\n0.83 0.65 0.41\nNa\n0.53 0.06 0.72\nNa\n0.71 0.41 0.07\nZn\n0.00 0.00 0.00\nSn\n0.15 0.29 0.25\nSn\n0.85 0.71 0.75", + "slices": "Na Na Na Na Na Na Zn Sn Sn 0 2 o o - 0 7 o o o 0 7 o + o 0 7 + + o 0 3 - o o 0 3 o o o 0 3 o + o 0 6 o + o 0 6 + + o 0 5 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 - o o 1 3 - - o 1 3 o o o 1 8 - o o 1 8 - - o 1 8 o o o 1 7 o o o 1 2 o o o 2 7 o o + 2 5 - o + 2 5 o o + 2 4 o + o 2 8 - o o 2 8 o o o 2 6 o + + 2 6 o o + 2 6 + + + 3 7 o o o 3 7 + + o 3 7 + o o 3 5 o o o 3 8 o o o 4 6 o o + 4 6 + o + 4 8 - - o 4 8 o - o 4 8 o o o 4 5 o o + 5 6 o o o 5 6 + o o 5 6 + + o 5 7 o o o 5 7 + o o 5 8 o o - 6 7 o o o 6 8 - - - " + }, + { + "local_env": "C2\nO (1a) [As]O[As]\nLi (1b) [Li][O].[O].[O].[O]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [Fe]O[As]\nO (2c) [Fe]O[As].[Li]\nO (2c) [Li]O[As].[Fe]\nAs (2c) [O][As]([O])[O].[O]", + "composition": "As2FeLiO7", + "cif_symmetrized": "data_LiFeAs2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.81\n_cell_length_b 8.42\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural LiFeAs2O7\n_chemical_formula_sum 'Li2 Fe2 As4 O14'\n_cell_volume 268.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.75 0.5 1.0\n Fe Fe1 2 0.0 0.12 0.5 1.0\n As As2 4 0.21 0.46 0.91 1.0\n O O3 4 0.11 0.94 0.78 1.0\n O O4 4 0.16 0.28 0.76 1.0\n O O5 4 0.25 0.6 0.67 1.0\n O O6 2 0.0 0.55 0.0 1.0\n", + "cif_p1": "data_LiFeAs2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 102.1\n_cell_angle_beta 98.91\n_cell_angle_gamma 98.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeAs2O7\n_chemical_formula_sum 'Li1 Fe1 As2 O7'\n_cell_volume 134.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.25 0.75 1.0\n Fe Fe8 1 0.0 0.88 0.12 1.0\n As As9 1 0.59 0.32 0.25 1.0\n As As10 1 0.41 0.75 0.68 1.0\n O O1 1 0.5 0.45 0.55 1.0\n O O2 1 0.28 0.16 0.05 1.0\n O O3 1 0.17 0.64 0.85 1.0\n O O4 1 0.83 0.15 0.36 1.0\n O O5 1 0.72 0.95 0.84 1.0\n O O6 1 0.74 0.56 0.12 1.0\n O O7 1 0.26 0.88 0.44 1.0\n", + "zmatrix": "Li\nFe 1 5.2\nAs 1 4.3 2 56\nAs 1 3.2 3 49 2 -53\nO 4 1.8 3 24 1 41\nO 3 1.7 5 105 4 -90\nO 4 1.7 1 35 5 -159\nO 3 1.7 5 98 6 -123\nO 4 1.7 5 105 7 123\nO 3 1.7 6 108 8 132\nO 4 1.7 2 14 9 18", + "mbid": "mb-log-kvrh-02418", + "atom_sequences": "Li Fe As As O O O O O O O", + "atom_sequences_plusplus": "Li Fe As As O O O O O O O 4.82 5.42 5.42 102 98 98", + "crystal_text_llm": "4.8 5.4 5.4\n102 98 98\nLi\n0.00 0.25 0.75\nFe\n0.00 0.88 0.12\nAs\n0.59 0.32 0.25\nAs\n0.41 0.75 0.68\nO\n0.50 0.45 0.55\nO\n0.28 0.16 0.05\nO\n0.17 0.64 0.85\nO\n0.83 0.15 0.36\nO\n0.72 0.95 0.84\nO\n0.74 0.56 0.12\nO\n0.26 0.88 0.44", + "slices": "Li Fe As As O O O O O O O 0 7 - o o 0 8 - - o 0 5 o o + 0 6 o o o 1 9 - o o 1 8 - o - 1 7 - + o 1 6 o o - 1 5 o + o 1 10 o o o 2 5 o o o 2 4 o o o 2 7 o o o 2 9 o o o 3 6 o o o 3 10 o o o 3 4 o o o 3 8 o o o " + }, + { + "local_env": "R-3c\nV (2b) F[V](F)(F)(F)(F)F\nF (6e) F[V].[V]", + "composition": "F6V2", + "cif_symmetrized": "data_VF3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 13.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural VF3\n_chemical_formula_sum 'V6 F18'\n_cell_volume 332.58\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 6 0.0 0.0 0.0 1.0\n F F1 18 0.0 0.6 0.75 1.0\n", + "cif_p1": "data_VF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 57.54\n_cell_angle_beta 57.54\n_cell_angle_gamma 57.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VF3\n_chemical_formula_sum 'V2 F6'\n_cell_volume 110.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n F F2 1 0.15 0.75 0.35 1.0\n F F3 1 0.75 0.35 0.15 1.0\n F F4 1 0.65 0.85 0.25 1.0\n F F5 1 0.25 0.65 0.85 1.0\n F F6 1 0.85 0.25 0.65 1.0\n F F7 1 0.35 0.15 0.75 1.0\n", + "zmatrix": "V\nV 1 6.9\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", + "mbid": "mb-log-kvrh-02421", + "atom_sequences": "V V F F F F F F", + "atom_sequences_plusplus": "V V F F F F F F 5.5 5.5 5.5 57 57 57", + "crystal_text_llm": "5.5 5.5 5.5\n57 57 57\nV\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nF\n0.15 0.75 0.35\nF\n0.75 0.35 0.15\nF\n0.65 0.85 0.25\nF\n0.25 0.65 0.85\nF\n0.85 0.25 0.65\nF\n0.35 0.15 0.75", + "slices": "V V F F F F F F 0 7 o o o 0 2 o o o 0 5 o o o 0 3 o o o 0 6 o o o 0 4 o o o 1 4 - - o 1 6 - o - 1 3 - o o 1 5 o - - 1 2 o - o 1 7 o o - " + }, + { + "local_env": "P6_3/mmc\nCa (2a) [Cu]1=P[Cu]2[Ca]P1[Cu]=P2.[Cu]1=P[Cu]=P[Cu]=P1\nP (2c) [Ca]P1[Cu@@]2([Ca])[Ca][Cu]3[Ca][Cu@]1([Ca]2)[Ca]3\nCu (2d) [Ca][Cu]12([Ca])P3[Ca]P42([Ca]3)[Ca]P1[Ca]4", + "composition": "Ca2Cu2P2", + "cif_symmetrized": "data_CaCuP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaCuP\n_chemical_formula_sum 'Ca2 Cu2 P2'\n_cell_volume 111.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CaCuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuP\n_chemical_formula_sum 'Ca2 Cu2 P2'\n_cell_volume 111.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Ca Ca3 1 0.0 0.0 0.0 1.0\n Cu Cu4 1 0.33 0.67 0.75 1.0\n Cu Cu5 1 0.67 0.33 0.25 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCu 1 3.1 2 130\nCu 1 3.1 2 50 3 -60\nP 3 2.3 1 68 4 -69\nP 4 2.3 1 68 2 70", + "mbid": "mb-log-kvrh-02433", + "atom_sequences": "Ca Ca Cu Cu P P", + "atom_sequences_plusplus": "Ca Ca Cu Cu P P 4.04 4.04 7.89 90 90 120", + "crystal_text_llm": "4.0 4.0 7.9\n90 90 119\nCa\n0.00 0.00 0.50\nCa\n0.00 0.00 0.00\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Ca Ca Cu Cu P P 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - - 1 2 o - - 1 2 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P6_3/mmc\nSm (2a) [O][Sm]([O])([O])([O])([O])[O]\nAg (2c) [O][Ag][O]\nO (4f) [Ag]O[Sm].[Sm][Sm]", + "composition": "Ag2O4Sm2", + "cif_symmetrized": "data_SmAgO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 12.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmAgO2\n_chemical_formula_sum 'Sm2 Ag2 O4'\n_cell_volume 145.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.08 1.0\n", + "cif_p1": "data_SmAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 12.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAgO2\n_chemical_formula_sum 'Sm2 Ag2 O4'\n_cell_volume 145.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 1.0 1.0\n Sm Sm1 1 1.0 1.0 0.5 1.0\n Ag Ag2 1 0.33 0.67 0.25 1.0\n Ag Ag3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.08 1.0\n O O5 1 0.33 0.67 0.42 1.0\n O O6 1 0.67 0.33 0.58 1.0\n O O7 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Sm\nSm 1 7.3\nAg 2 3.8 1 118\nAg 1 3.8 2 16 3 108\nO 3 2.1 2 146 4 -145\nO 3 2.1 2 34 5 180\nO 4 2.1 2 34 6 51\nO 4 2.1 1 34 7 180", + "mbid": "mb-log-kvrh-02441", + "atom_sequences": "Sm Sm Ag Ag O O O O", + "atom_sequences_plusplus": "Sm Sm Ag Ag O O O O 3.66 3.66 12.54 90 90 120", + "crystal_text_llm": "3.7 3.7 12.5\n90 89 119\nSm\n0.00 0.00 1.00\nSm\n1.00 1.00 0.50\nAg\n0.33 0.67 0.25\nAg\n0.67 0.33 0.75\nO\n0.33 0.67 0.08\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.58\nO\n0.67 0.33 0.92", + "slices": "Sm Sm Ag Ag O O O O 0 4 - - + 0 4 o - + 0 4 o o + 0 7 - o o 0 7 - - o 0 7 o o o 1 5 o o o 1 5 + + o 1 5 + o o 1 6 o o o 1 6 o + o 1 6 + + o 2 4 o o o 2 5 o o o 3 6 o o o 3 7 o o o " + }, + { + "local_env": "P6_3/mmc\nEr (2a) [O][Er]([O])([O])([O])([O])[O]\nCs (2d) [Cs]O[Cs].[O][Cs].[O][Cs].[O][Cs].[O][Cs].[O][Cs]\nO (4f) [Er]O[Er].[Cs][Cs].[Cs].[Er]", + "composition": "Cs2Er2O4", + "cif_symmetrized": "data_CsErO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsErO2\n_chemical_formula_sum 'Cs2 Er2 O4'\n_cell_volume 146.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Er Er1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_CsErO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsErO2\n_chemical_formula_sum 'Cs2 Er2 O4'\n_cell_volume 146.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.33 0.67 0.75 1.0\n Cs Cs1 1 0.67 0.33 0.25 1.0\n Er Er2 1 1.0 1.0 1.0 1.0\n Er Er3 1 0.0 1.0 0.5 1.0\n O O4 1 0.33 0.67 0.42 1.0\n O O5 1 0.33 0.67 0.08 1.0\n O O6 1 0.67 0.33 0.58 1.0\n O O7 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Cs\nCs 1 7.1\nEr 1 4.0 2 139\nEr 1 4.0 2 47 3 138\nO 4 2.3 2 11 1 0\nO 2 3.1 5 97 4 0\nO 5 3.0 1 42 4 -180\nO 3 2.3 1 50 7 -59", + "mbid": "mb-log-kvrh-02443", + "atom_sequences": "Cs Cs Er Er O O O O", + "atom_sequences_plusplus": "Cs Cs Er Er O O O O 3.52 3.52 13.7 90 90 120", + "crystal_text_llm": "3.5 3.5 13.7\n89 89 119\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nEr\n1.00 1.00 1.00\nEr\n0.00 1.00 0.50\nO\n0.33 0.67 0.42\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58\nO\n0.67 0.33 0.92", + "slices": "Cs Cs Er Er O O O O 0 6 - o o 0 6 o + o 0 6 o o o 0 0 + + o 0 0 + o o 0 0 o + o 0 7 - o o 0 7 o o o 0 7 o + o 1 5 o - o 1 5 o o o 1 5 + o o 1 1 + + o 1 1 + o o 1 1 o + o 1 4 o - o 1 4 o o o 1 4 + o o 2 5 o o + 2 5 + o + 2 5 + + + 2 7 o + o 2 7 o o o 2 7 + + o 3 4 - o o 3 4 o + o 3 4 o o o 3 6 - o o 3 6 - + o 3 6 o + o " + }, + { + "local_env": "R-3m\nCa (3a) [N][Ca][N].[N].[N].[N].[N]\nHf (3b) [N][Hf]([N])([N])([N])([N])[N]\nN (6c) [Ca][Ca][Ca][N]([Hf])([Hf])[Hf]", + "composition": "Ca3Hf3N6", + "cif_symmetrized": "data_CaHfN2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 16.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaHfN2\n_chemical_formula_sum 'Ca3 Hf3 N6'\n_cell_volume 157.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n Hf Hf1 3 -0.0 -0.0 0.5 1.0\n N N2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_CaHfN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 16.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHfN2\n_chemical_formula_sum 'Ca3 Hf3 N6'\n_cell_volume 157.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.67 0.33 0.33 1.0\n Ca Ca2 1 0.33 0.67 0.67 1.0\n Hf Hf3 1 0.33 0.67 0.17 1.0\n Hf Hf4 1 0.0 0.0 0.5 1.0\n Hf Hf5 1 0.67 0.33 0.83 1.0\n N N6 1 0.0 0.0 0.24 1.0\n N N7 1 0.67 0.33 0.1 1.0\n N N8 1 0.67 0.33 0.57 1.0\n N N9 1 0.33 0.67 0.43 1.0\n N N10 1 0.33 0.67 0.9 1.0\n N N11 1 0.0 0.0 0.76 1.0\n", + "zmatrix": "Ca\nCa 1 5.9\nCa 2 5.9 1 148\nHf 2 3.4 1 29 3 -59\nHf 3 3.4 2 29 4 90\nHf 3 3.4 5 122 2 -110\nN 4 2.2 2 47 1 51\nN 4 2.2 1 47 7 86\nN 5 2.2 3 47 2 51\nN 5 2.2 2 47 9 86\nN 6 2.2 3 88 9 180\nN 6 2.2 3 47 11 86", + "mbid": "mb-log-kvrh-02449", + "atom_sequences": "Ca Ca Ca Hf Hf Hf N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Hf Hf Hf N N N N N N 3.29 3.29 16.83 90 90 120", + "crystal_text_llm": "3.3 3.3 16.8\n90 90 119\nCa\n0.00 0.00 0.00\nCa\n0.67 0.33 0.33\nCa\n0.33 0.67 0.67\nHf\n0.33 0.67 0.17\nHf\n0.00 0.00 0.50\nHf\n0.67 0.33 0.83\nN\n0.00 0.00 0.24\nN\n0.67 0.33 0.10\nN\n0.67 0.33 0.57\nN\n0.33 0.67 0.43\nN\n0.33 0.67 0.90\nN\n0.00 0.00 0.76", + "slices": "Ca Hf N N 0 2 o o o 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - - 1 3 o o o 1 3 o - o 1 3 - o o 1 2 + o o 1 2 o + o 1 2 o o o " + }, + { + "local_env": "Pmn2_1\nTe (2a) [Cu][Er]1[Er]([Cu]21[Te][Cu]2)[Cu]\nTe (2a) [Cu][Er]1[Er]2[Cu@]1([Cu])[Te][Cu]2\nCu (2a) [Te][Cu]12([Te])[Te][Cu]2[Te]1\nCu (2a) [Te][Cu]12([Te])[Te][Cu]2[Te]1\nTe (4b) [Cu]1[Te][Cu]2[Cu][Er]1[Cu][Er]2\nTe (4b) [Cu][Er]1[Cu][Cu]2[Te][Cu]1[Er]2\nCu (4b) [Er][Te][Cu]123([Te][Er]1)[Te][Cu]3[Te]2\nCu (4b) [Te]1[Cu]2[Cu]341([Te]2)[Te][Er]4[Te]3\nEr (4b) [Te]1[Cu][Te][Cu]([Te][Cu]1)[Er][Cu]1[Te][Cu][Te][Cu][Te]1", + "composition": "Cu12Er4Te12", + "cif_symmetrized": "data_Er(CuTe)3\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 12.8\n_cell_length_b 7.63\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Er(CuTe)3\n_chemical_formula_sum 'Er4 Cu12 Te12'\n_cell_volume 677.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.16 0.75 0.24 1.0\n Cu Cu1 4 0.17 0.12 0.37 1.0\n Cu Cu2 4 0.18 0.38 0.12 1.0\n Cu Cu3 2 0.0 0.62 0.63 1.0\n Cu Cu4 2 0.0 0.88 0.88 1.0\n Te Te5 4 0.16 0.43 0.51 1.0\n Te Te6 4 0.17 0.06 0.98 1.0\n Te Te7 2 0.0 0.55 1.0 1.0\n Te Te8 2 0.0 0.94 0.49 1.0\n", + "cif_p1": "data_Er(CuTe)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 7.63\n_cell_length_c 12.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(CuTe)3\n_chemical_formula_sum 'Er4 Cu12 Te12'\n_cell_volume 677.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.24 0.75 0.16 1.0\n Er Er1 1 0.74 0.25 0.66 1.0\n Er Er2 1 0.74 0.25 0.34 1.0\n Er Er3 1 0.24 0.75 0.84 1.0\n Cu Cu4 1 0.37 0.12 0.17 1.0\n Cu Cu5 1 0.63 0.62 0.0 1.0\n Cu Cu6 1 0.87 0.88 0.33 1.0\n Cu Cu7 1 0.62 0.62 0.32 1.0\n Cu Cu8 1 0.88 0.88 0.0 1.0\n Cu Cu9 1 0.13 0.38 0.5 1.0\n Cu Cu10 1 0.62 0.62 0.68 1.0\n Cu Cu11 1 0.38 0.12 0.5 1.0\n Cu Cu12 1 0.87 0.88 0.67 1.0\n Cu Cu13 1 0.37 0.12 0.83 1.0\n Cu Cu14 1 0.12 0.38 0.18 1.0\n Cu Cu15 1 0.12 0.38 0.82 1.0\n Te Te16 1 0.01 0.57 0.66 1.0\n Te Te17 1 0.51 0.43 0.84 1.0\n Te Te18 1 0.98 0.06 0.83 1.0\n Te Te19 1 0.01 0.57 0.34 1.0\n Te Te20 1 1.0 0.55 0.0 1.0\n Te Te21 1 0.51 0.43 0.16 1.0\n Te Te22 1 0.48 0.94 0.67 1.0\n Te Te23 1 0.48 0.94 0.33 1.0\n Te Te24 1 0.99 0.06 0.5 1.0\n Te Te25 1 0.49 0.94 0.0 1.0\n Te Te26 1 0.98 0.06 0.17 1.0\n Te Te27 1 0.5 0.45 0.5 1.0\n", + "zmatrix": "Er\nEr 1 8.2\nEr 2 4.2 1 39\nEr 2 5.6 3 113 1 0\nCu 3 3.5 1 60 2 122\nCu 1 3.6 5 66 3 79\nCu 3 4.9 1 56 6 82\nCu 7 2.6 3 31 1 21\nCu 6 2.7 7 58 8 179\nCu 8 4.5 2 59 3 100\nCu 2 3.0 4 32 10 92\nCu 10 2.7 2 43 3 60\nCu 11 2.6 7 56 2 120\nCu 2 3.5 12 76 11 90\nCu 5 2.6 1 31 10 66\nCu 14 2.6 4 31 10 -66\nTe 16 2.6 10 39 4 47\nTe 14 2.6 11 27 16 -76\nTe 2 3.1 14 80 18 98\nTe 15 2.6 10 39 1 -47\nTe 6 2.6 9 61 8 -91\nTe 5 2.6 8 27 6 -7\nTe 11 2.6 13 63 4 39\nTe 8 2.6 7 63 1 -39\nTe 2 3.1 3 48 19 1\nTe 6 2.6 9 61 1 38\nTe 3 3.1 5 80 21 -56\nTe 10 2.6 12 61 8 -31", + "mbid": "mb-log-kvrh-02451", + "atom_sequences": "Er Er Er Er Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Te Te Te Te Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Er Er Er Er Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Te Te Te Te Te Te Te Te Te Te Te Te 6.94 7.63 12.8 90 90 90", + "crystal_text_llm": "6.9 7.6 12.8\n90 90 90\nEr\n0.24 0.75 0.16\nEr\n0.74 0.25 0.66\nEr\n0.74 0.25 0.34\nEr\n0.24 0.75 0.84\nCu\n0.37 0.12 0.17\nCu\n0.63 0.62 0.00\nCu\n0.87 0.88 0.33\nCu\n0.62 0.62 0.32\nCu\n0.88 0.88 0.00\nCu\n0.13 0.38 0.50\nCu\n0.62 0.62 0.68\nCu\n0.38 0.12 0.50\nCu\n0.87 0.88 0.67\nCu\n0.37 0.12 0.83\nCu\n0.12 0.38 0.18\nCu\n0.12 0.38 0.82\nTe\n0.01 0.57 0.66\nTe\n0.51 0.43 0.84\nTe\n0.98 0.06 0.83\nTe\n0.01 0.57 0.34\nTe\n1.00 0.55 0.00\nTe\n0.51 0.43 0.16\nTe\n0.48 0.94 0.67\nTe\n0.48 0.94 0.33\nTe\n0.99 0.06 0.50\nTe\n0.49 0.94 0.00\nTe\n0.98 0.06 0.17\nTe\n0.50 0.45 0.50", + "slices": "Er Er Er Er Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Te Te Te Te Te Te Te Te Te Te Te Te 0 20 - o o 0 19 o o o 0 14 o o o 0 8 - o o 0 26 - + o 0 6 - o o 0 21 o o o 0 5 o o o 0 7 o o o 0 25 o o o 0 4 o + o 0 23 o o o 1 11 o o o 1 13 o o o 1 22 o - o 1 27 o o o 1 17 o o o 1 10 o o o 1 24 o o o 1 18 o o o 1 12 o - o 1 16 + o o 1 9 + o o 1 15 + o o 2 4 o o o 2 23 o - o 2 11 o o o 2 21 o o o 2 7 o o o 2 27 o o o 2 26 o o o 2 6 o - o 2 24 o o o 2 14 + o o 2 19 + o o 2 9 + o o 3 16 o o o 3 15 o o o 3 20 - o + 3 18 - + o 3 12 - o o 3 8 - o + 3 10 o o o 3 5 o o + 3 17 o o o 3 13 o + o 3 22 o o o 3 25 o o + 4 26 - o o 4 14 o o o 4 25 o - o 4 23 o - o 4 21 o o o 5 17 o o - 5 21 o o o 5 25 o o o 5 20 o o o 5 8 o o o 6 7 o o o 6 23 o o o 6 19 + o o 6 26 o + o 6 24 o + o 7 21 o o o 7 27 o o o 7 23 o o o 7 19 + o o 8 25 o o o 8 20 o o o 8 18 o + - 8 26 o + o 9 24 - o o 9 19 o o o 9 16 o o o 9 11 o o o 9 27 o o o 10 27 o o o 10 17 o o o 10 22 o o o 10 16 + o o 10 12 o o o 11 24 - o o 11 23 o - o 11 22 o - o 11 27 o o o 12 22 o o o 12 16 + o o 12 24 o + o 12 18 o + o 13 18 - o o 13 15 o o o 13 22 o - o 13 25 o - + 13 17 o o o 14 26 - o o 14 20 - o o 14 19 o o o 14 21 o o o 15 18 - o o 15 16 o o o 15 20 - o + 15 17 o o o " + }, + { + "local_env": "R-3m\nK (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]\nTm (1b) [O][Tm]([O])([O])([O])([O])[O]\nO (2c) [Tm]O[Tm].[K][K].[K].[Tm]", + "composition": "KO2Tm", + "cif_symmetrized": "data_KTmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 18.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural KTmO2\n_chemical_formula_sum 'K3 Tm3 O6'\n_cell_volume 189.99\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.0 1.0\n Tm Tm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_KTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.54\n_cell_length_c 3.42\n_cell_angle_alpha 105.16\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.16\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTmO2\n_chemical_formula_sum 'K1 Tm1 O2'\n_cell_volume 63.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.23 0.68 0.23 1.0\n O O3 1 0.77 0.32 0.77 1.0\n", + "zmatrix": "K\nTm 1 3.7\nO 2 2.3 1 88\nO 2 2.3 1 92 3 180", + "mbid": "mb-log-kvrh-02455", + "atom_sequences": "K Tm O O", + "atom_sequences_plusplus": "K Tm O O 3.42 6.54 3.42 105 60 105", + "crystal_text_llm": "3.4 6.5 3.4\n105 60 105\nK\n0.00 0.00 0.00\nTm\n0.50 0.50 0.50\nO\n0.23 0.68 0.23\nO\n0.77 0.32 0.77", + "slices": "K Tm O O 0 2 - - o 0 2 o - - 0 2 o - o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Ga]1=[Ga][Ga]=[Ga]([Ga]=[Ga]1)[Sm]1[Ga]2[Ga]=[Ga][Ga]1[Ga]=[Ga]2\nGa (2d) [Ga]12[Ga]3[Sm@@]45[Sm]678[Ga]1[Sm]17([Ga]26)[Sm@@]3([Sm]48)[Sm]51", + "composition": "Ga2Sm", + "cif_symmetrized": "data_SmGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmGa2\n_chemical_formula_sum 'Sm1 Ga2'\n_cell_volume 66.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SmGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGa2\n_chemical_formula_sum 'Sm1 Ga2'\n_cell_volume 66.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nGa 1 3.2\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-02472", + "atom_sequences": "Sm Ga Ga", + "atom_sequences_plusplus": "Sm Ga Ga 4.26 4.26 4.23 90 90 120", + "crystal_text_llm": "4.3 4.3 4.2\n90 90 120\nSm\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Sm Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pbcm\nNb (4c) [O][Nb]([O])([O])([O])([O])[O]\nNb (4d) [O][Nb]([O])([O])([O])([O])[O]\nO (4d) [O][Nb]12([O])O[Nb@@]2([Nb@]1([O])[Sr])[O]\nSr (4d) [O][Sr][O].[O].[O].[O].[O]\nO (4d) [Sr][Nb]1[Nb]2([Nb]1(O2)([O])[O])([O])[O]\nO (8e) [Sr][Nb@@]12O[Nb@]2([Nb@@]1([O])[Sr])[O]", + "composition": "Nb8O16Sr4", + "cif_symmetrized": "data_SrNb2O4\n_symmetry_space_group_name_H-M Pbcm\n_cell_length_a 5.15\n_cell_length_b 12.62\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 57\n_chemical_formula_structural SrNb2O4\n_chemical_formula_sum 'Sr4 Nb8 O16'\n_cell_volume 386.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y+1/2, -z'\n 6 '-x, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.3 0.0 0.25 1.0\n Nb Nb1 4 0.16 0.25 0.0 1.0\n Nb Nb2 4 0.34 0.75 0.25 1.0\n O O3 8 0.49 0.14 0.5 1.0\n O O4 4 0.01 0.65 0.75 1.0\n O O5 4 0.01 0.65 0.25 1.0\n", + "cif_p1": "data_SrNb2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 12.62\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNb2O4\n_chemical_formula_sum 'Sr4 Nb8 O16'\n_cell_volume 386.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.3 0.0 0.25 1.0\n Sr Sr1 1 0.3 0.5 0.75 1.0\n Sr Sr2 1 0.7 0.5 0.25 1.0\n Sr Sr3 1 0.7 1.0 0.75 1.0\n Nb Nb4 1 0.16 0.25 0.0 1.0\n Nb Nb5 1 0.16 0.25 0.5 1.0\n Nb Nb6 1 0.34 0.75 0.25 1.0\n Nb Nb7 1 0.34 0.75 0.75 1.0\n Nb Nb8 1 0.66 0.25 0.25 1.0\n Nb Nb9 1 0.66 0.25 0.75 1.0\n Nb Nb10 1 0.84 0.75 0.0 1.0\n Nb Nb11 1 0.84 0.75 0.5 1.0\n O O12 1 0.01 0.65 0.25 1.0\n O O13 1 0.01 0.85 0.75 1.0\n O O14 1 0.01 0.85 0.25 1.0\n O O15 1 0.01 0.65 0.75 1.0\n O O16 1 0.49 0.14 0.5 1.0\n O O17 1 0.49 0.14 1.0 1.0\n O O18 1 0.49 0.36 0.0 1.0\n O O19 1 0.49 0.36 0.5 1.0\n O O20 1 0.51 0.64 0.5 1.0\n O O21 1 0.51 0.86 0.0 1.0\n O O22 1 0.51 0.86 0.5 1.0\n O O23 1 0.51 0.64 1.0 1.0\n O O24 1 0.99 0.15 0.75 1.0\n O O25 1 0.99 0.35 0.25 1.0\n O O26 1 0.99 0.15 0.25 1.0\n O O27 1 0.99 0.35 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 6.9\nSr 2 3.6 1 71\nSr 2 6.6 3 79 1 -180\nNb 1 3.5 3 39 2 99\nNb 5 3.0 1 65 2 -16\nNb 3 3.6 2 75 4 -41\nNb 7 3.0 2 48 4 -21\nNb 5 3.0 6 60 3 50\nNb 9 3.0 6 60 2 60\nNb 7 3.0 3 64 8 123\nNb 11 3.0 8 30 7 -177\nO 7 2.1 8 91 2 50\nO 8 2.1 7 91 4 84\nO 7 2.2 13 75 14 -55\nO 8 2.2 2 49 14 0\nO 9 2.2 10 47 6 -57\nO 10 2.2 17 84 6 94\nO 9 2.2 5 47 3 -30\nO 10 2.2 9 47 6 -57\nO 7 2.2 8 47 12 57\nO 7 2.2 11 47 15 -1\nO 8 2.2 7 47 12 57\nO 8 2.2 2 53 21 -115\nO 10 2.2 18 86 17 -86\nO 9 2.2 3 49 19 123\nO 9 2.1 26 75 17 -72\nO 10 2.1 25 75 20 -72", + "mbid": "mb-log-kvrh-02487", + "atom_sequences": "Sr Sr Sr Sr Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O 5.15 12.62 5.95 90 90 90", + "crystal_text_llm": "5.2 12.6 6.0\n90 90 90\nSr\n0.30 0.00 0.25\nSr\n0.30 0.50 0.75\nSr\n0.70 0.50 0.25\nSr\n0.70 1.00 0.75\nNb\n0.16 0.25 0.00\nNb\n0.16 0.25 0.50\nNb\n0.34 0.75 0.25\nNb\n0.34 0.75 0.75\nNb\n0.66 0.25 0.25\nNb\n0.66 0.25 0.75\nNb\n0.84 0.75 0.00\nNb\n0.84 0.75 0.50\nO\n0.01 0.65 0.25\nO\n0.01 0.85 0.75\nO\n0.01 0.85 0.25\nO\n0.01 0.65 0.75\nO\n0.49 0.14 0.50\nO\n0.49 0.14 1.00\nO\n0.49 0.36 0.00\nO\n0.49 0.36 0.50\nO\n0.51 0.64 0.50\nO\n0.51 0.86 0.00\nO\n0.51 0.86 0.50\nO\n0.51 0.64 1.00\nO\n0.99 0.15 0.75\nO\n0.99 0.35 0.25\nO\n0.99 0.15 0.25\nO\n0.99 0.35 0.75", + "slices": "Sr Sr Sr Sr Nb Nb Nb Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O 0 14 o - o 0 26 - o o 0 21 o - o 0 22 o - o 0 17 o o - 0 16 o o o 1 27 - o o 1 15 o o o 1 19 o o o 1 18 o o + 1 20 o o o 1 23 o o o 2 18 o o o 2 19 o o o 2 23 o o - 2 20 o o o 2 25 o o o 2 12 + o o 3 22 o o o 3 21 o o + 3 16 o + o 3 17 o + o 3 13 + o o 3 24 o + o 4 24 - o - 4 26 - o o 4 27 - o - 4 25 - o o 4 17 o o - 4 18 o o o 5 26 - o o 5 24 - o o 5 25 - o o 5 27 - o o 5 16 o o o 5 19 o o o 6 12 o o o 6 14 o o o 6 23 o o - 6 20 o o o 6 21 o o o 6 22 o o o 7 15 o o o 7 13 o o o 7 20 o o o 7 23 o o o 7 22 o o o 7 21 o o + 8 17 o o - 8 16 o o o 8 18 o o o 8 19 o o o 8 26 o o o 8 25 o o o 9 16 o o o 9 17 o o o 9 19 o o o 9 18 o o + 9 24 o o o 9 27 o o o 10 23 o o - 10 21 o o o 10 15 + o - 10 12 + o o 10 13 + o - 10 14 + o o 11 20 o o o 11 22 o o o 11 12 + o o 11 15 + o o 11 14 + o o 11 13 + o o " + }, + { + "local_env": "I4/mmm\nTm (1a) F[Tm](F)(F)(F)(F)F.[F].[F].[F].[F].[F].[F]\nF (1b) F[Tm](F)(F)F.F[Tm](F)F.F[Tm]F.[Tm]\nF (2d) F[Tm](F)F.F[Tm](F)F.F[Tm]F.F[Tm]", + "composition": "F3Tm", + "cif_symmetrized": "data_TmF3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 6.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TmF3\n_chemical_formula_sum 'Tm2 F6'\n_cell_volume 83.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.0 1.0\n F F1 4 0.0 0.5 0.25 1.0\n F F2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TmF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 127.59\n_cell_angle_beta 127.59\n_cell_angle_gamma 77.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmF3\n_chemical_formula_sum 'Tm1 F3'\n_cell_volume 41.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n F F1 1 0.75 0.25 0.5 1.0\n F F2 1 0.25 0.75 0.5 1.0\n F F3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Tm\nF 1 2.4\nF 1 2.4 2 64\nF 2 2.4 3 58 1 103", + "mbid": "mb-log-kvrh-02531", + "atom_sequences": "Tm F F F", + "atom_sequences_plusplus": "Tm F F F 4.09 4.09 4.09 127 127 77", + "crystal_text_llm": "4.1 4.1 4.1\n127 127 77\nTm\n0.00 0.00 0.00\nF\n0.75 0.25 0.50\nF\n0.25 0.75 0.50\nF\n0.50 0.50 0.00", + "slices": "Tm F F F 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "Pm-3m\nAc (1a) [O][Ac]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (3c) [Fe]O[Fe]", + "composition": "AcFeO3", + "cif_symmetrized": "data_AcFeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AcFeO3\n_chemical_formula_sum 'Ac1 Fe1 O3'\n_cell_volume 64.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AcFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcFeO3\n_chemical_formula_sum 'Ac1 Fe1 O3'\n_cell_volume 64.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 1.0 0.0 1.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 1.0 1.0\n O O3 1 0.5 1.0 0.5 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Ac\nFe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -135\nO 2 2.0 1 55 4 60", + "mbid": "mb-log-kvrh-02541", + "atom_sequences": "Ac Fe O O O", + "atom_sequences_plusplus": "Ac Fe O O O 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 89 89\nAc\n1.00 0.00 1.00\nFe\n0.50 0.50 0.50\nO\n0.50 0.50 1.00\nO\n0.50 1.00 0.50\nO\n1.00 0.50 0.50", + "slices": "Ac Fe O O O 0 4 o - o 0 4 o - + 0 4 o o o 0 4 o o + 0 3 o - o 0 3 o - + 0 3 + - o 0 3 + - + 0 2 o - o 0 2 o o o 0 2 + - o 0 2 + o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o 1 4 - o o 1 4 o o o " + }, + { + "local_env": "P2_13\nSb (4a) [Sb]12[Zr]3456[Zr@@]71[Sb]1[Zr]89%10%11[Sb]4[Zr]4%12%136[Zr]623[Sb]%12[Zr]96([Sb]78)[Sb]%11[Zr]1%10%13[Sb]54\nZr (4a) [Zr]1[Sb]2[Zr@]31[Sb][Zr@]14[Sb]5[Zr]6782[Sb]3[Zr@@]2([Sb]7[Zr]2[Sb]6[Zr]45)[Sb]18", + "composition": "Sb4Zr4", + "cif_symmetrized": "data_ZrSb\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural ZrSb\n_chemical_formula_sum 'Zr4 Sb4'\n_cell_volume 184.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.14 0.14 0.14 1.0\n Sb Sb1 4 0.16 0.34 0.66 1.0\n", + "cif_p1": "data_ZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSb\n_chemical_formula_sum 'Zr4 Sb4'\n_cell_volume 184.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.36 0.86 0.64 1.0\n Zr Zr1 1 0.64 0.36 0.86 1.0\n Zr Zr2 1 0.86 0.64 0.36 1.0\n Zr Zr3 1 0.14 0.14 0.14 1.0\n Sb Sb4 1 0.34 0.66 0.16 1.0\n Sb Sb5 1 0.84 0.84 0.84 1.0\n Sb Sb6 1 0.66 0.16 0.34 1.0\n Sb Sb7 1 0.16 0.34 0.66 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 2 3.5 1 60\nZr 1 5.1 2 70 3 78\nSb 1 3.0 3 57 4 -36\nSb 2 3.0 3 54 1 -65\nSb 3 3.0 4 35 2 61\nSb 2 3.0 1 57 4 -36", + "mbid": "mb-log-kvrh-02543", + "atom_sequences": "Zr Zr Zr Zr Sb Sb Sb Sb", + "atom_sequences_plusplus": "Zr Zr Zr Zr Sb Sb Sb Sb 5.69 5.69 5.69 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nZr\n0.36 0.86 0.64\nZr\n0.64 0.36 0.86\nZr\n0.86 0.64 0.36\nZr\n0.14 0.14 0.14\nSb\n0.34 0.66 0.16\nSb\n0.84 0.84 0.84\nSb\n0.66 0.16 0.34\nSb\n0.16 0.34 0.66", + "slices": "Zr Zr Zr Zr Sb Sb Sb Sb 0 4 o o o 0 4 o o + 0 2 - o o 0 2 o o o 0 7 o o o 0 7 o + o 0 5 - o o 0 5 o o o 0 3 o + o 0 3 o + + 0 1 o o o 0 1 o + o 0 6 o + o 1 7 o o o 1 7 + o o 1 3 o o + 1 3 + o + 1 4 o o + 1 6 o o o 1 6 o o + 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o o + 2 6 o o o 2 6 o + o 2 4 o o o 2 4 + o o 2 5 o o - 2 5 o o o 2 3 + o o 2 3 + + o 2 7 + o o 3 5 - - - 3 6 - o o 3 6 o o o 3 4 o - o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 - o - 4 5 o o - 4 6 o o o 4 6 o + o 5 6 o + o 5 6 o + + 5 7 + o o 5 7 + + o 6 7 o o o 6 7 + o o " + }, + { + "local_env": "P-3m1\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nBr (2d) [Mn]Br.[Mn].[Mn]", + "composition": "Br2Mn", + "cif_symmetrized": "data_MnBr2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural MnBr2\n_chemical_formula_sum 'Mn1 Br2'\n_cell_volume 93.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Br Br1 2 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_MnBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBr2\n_chemical_formula_sum 'Mn1 Br2'\n_cell_volume 93.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.33 0.67 0.21 1.0\n Br Br2 1 0.67 0.33 0.79 1.0\n", + "zmatrix": "Mn\nBr 1 2.7\nBr 2 4.7 1 107", + "mbid": "mb-log-kvrh-02544", + "atom_sequences": "Mn Br Br", + "atom_sequences_plusplus": "Mn Br Br 3.9 3.9 7.08 90 90 120", + "crystal_text_llm": "3.9 3.9 7.1\n90 90 119\nMn\n0.00 0.00 0.00\nBr\n0.33 0.67 0.21\nBr\n0.67 0.33 0.79", + "slices": "Mn Br Br 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "Pnma\nAs (4c) [As]1[Co]2[Co][Co@@]34[Co]1[As][Co]([As]23)[Co]4\nCo (4c) [Co]1[As][Co]234([As]1)[As][Co]1[As]3[Co][As]2[Co][As]41", + "composition": "As4Co4", + "cif_symmetrized": "data_CoAs\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.32\n_cell_length_b 3.47\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CoAs\n_chemical_formula_sum 'Co4 As4'\n_cell_volume 107.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.0 0.25 0.8 1.0\n As As1 4 0.2 0.25 0.41 1.0\n", + "cif_p1": "data_CoAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 5.32\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAs\n_chemical_formula_sum 'Co4 As4'\n_cell_volume 107.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.76 0.5 0.7 1.0\n Co Co1 1 0.76 1.0 0.8 1.0\n Co Co2 1 0.26 0.5 0.3 1.0\n Co Co3 1 0.26 0.0 0.2 1.0\n As As4 1 0.76 0.8 0.41 1.0\n As As5 1 0.26 0.7 0.91 1.0\n As As6 1 0.26 0.2 0.59 1.0\n As As7 1 0.76 0.3 0.09 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nCo 1 2.9 2 100\nCo 3 2.7 1 100 2 180\nAs 1 2.3 3 55 2 -40\nAs 1 2.4 2 56 5 -119\nAs 3 2.3 1 55 4 40\nAs 3 2.4 4 56 5 38", + "mbid": "mb-log-kvrh-02552", + "atom_sequences": "Co Co Co Co As As As As", + "atom_sequences_plusplus": "Co Co Co Co As As As As 3.47 5.32 5.82 90 90 90", + "crystal_text_llm": "3.5 5.3 5.8\n90 90 90\nCo\n0.76 0.50 0.70\nCo\n0.76 1.00 0.80\nCo\n0.26 0.50 0.30\nCo\n0.26 0.00 0.20\nAs\n0.76 0.80 0.41\nAs\n0.26 0.70 0.91\nAs\n0.26 0.20 0.59\nAs\n0.76 0.30 0.09", + "slices": "Co Co Co Co As As As As 0 6 o o o 0 6 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 5 + o o 0 7 o o + 0 1 o - o 0 1 o o o 0 4 o o o 1 5 o o o 1 5 + o o 1 6 o + o 1 6 + + o 1 3 o + + 1 3 + + + 1 4 o o o 1 7 o + + 2 7 - o o 2 7 o o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 2 6 o o o 2 5 o o - 3 4 - - o 3 4 o - o 3 7 - o o 3 7 o o o 3 5 o - - 3 6 o o o " + }, + { + "local_env": "P6/mmm\nTm (1a) [Tm@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@@]3%19%20)[Ni@@]9%11[Ni@]%182[Ni@]7%17[Ni@]%13%15[Ni@@]685)[Ni@@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Tm]89%102[Ni]2%11%121[Tm]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Tm]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[Ni]567[Tm]891[Ni]1%10%114[Ni]4%12%133[Tm]325[Ni]25%146[Ni]6%1578[Tm]791[Ni]18%11%13[Tm]432[Ni]%14%1578[Ni]%10%12561", + "composition": "Ni5Tm", + "cif_symmetrized": "data_TmNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TmNi5\n_chemical_formula_sum 'Tm1 Ni5'\n_cell_volume 79.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TmNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNi5\n_chemical_formula_sum 'Tm1 Ni5'\n_cell_volume 79.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm5 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.33 0.67 0.0 1.0\n Ni Ni1 1 0.67 0.33 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.5 0.5 0.5 1.0\n Ni Ni4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Tm\nNi 1 2.8\nNi 1 2.8 2 60\nNi 3 2.4 1 73 2 121\nNi 4 2.4 3 60 2 -30\nNi 5 2.4 2 60 1 -80", + "mbid": "mb-log-kvrh-02558", + "atom_sequences": "Tm Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Tm Ni Ni Ni Ni Ni 4.83 4.83 3.95 90 90 120", + "crystal_text_llm": "4.8 4.8 4.0\n90 90 120\nTm\n0.00 0.00 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50\nNi\n0.00 0.50 0.50", + "slices": "Tm Ni Ni Ni Ni Ni 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Ama2\nCu (2a) [Cu]1O[Cu]21[Cu]O2\nO (2b) [Cu]1[Cu]O1\nCs (2b) [Cu]1[Cu]O1.[Cu]1[Cu]O1.[O][Cu]=[Cu][O].[Cs]", + "composition": "Cs2Cu2O2", + "cif_symmetrized": "data_CsCuO\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.1\n_cell_length_b 10.34\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CsCuO\n_chemical_formula_sum 'Cs4 Cu4 O4'\n_cell_volume 318.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.18 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.37 0.25 1.0\n", + "cif_p1": "data_CsCuO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 6.1\n_cell_length_c 6.0\n_cell_angle_alpha 120.52\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCuO\n_chemical_formula_sum 'Cs2 Cu2 O2'\n_cell_volume 159.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.75 0.68 0.36 1.0\n Cs Cs1 1 0.25 0.32 0.64 1.0\n Cu Cu2 1 0.0 1.0 0.0 1.0\n Cu Cu3 1 0.5 1.0 0.0 1.0\n O O4 1 0.75 0.13 0.26 1.0\n O O5 1 0.25 0.87 0.74 1.0\n", + "zmatrix": "Cs\nCs 1 4.2\nCu 1 5.2 2 96\nCu 3 2.5 1 43 2 -175\nO 1 3.1 2 49 4 -124\nO 2 3.1 1 49 5 180", + "mbid": "mb-log-kvrh-02560", + "atom_sequences": "Cs Cs Cu Cu O O", + "atom_sequences_plusplus": "Cs Cs Cu Cu O O 5.05 6.1 6.0 120 90 90", + "crystal_text_llm": "5.0 6.1 6.0\n120 90 90\nCs\n0.75 0.68 0.36\nCs\n0.25 0.32 0.64\nCu\n0.00 1.00 0.00\nCu\n0.50 1.00 0.00\nO\n0.75 0.13 0.26\nO\n0.25 0.87 0.74", + "slices": "Cs Cs Cu Cu O O 0 3 o - o 0 3 o o o 0 3 o o + 0 5 o o o 0 5 + o o 0 2 + - o 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o + o 1 2 o - o 1 2 o - + 1 2 o o + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 o - o 1 5 o o o 2 4 - + o 2 5 o o - 3 5 o o - 3 4 o + o " + }, + { + "local_env": "Cmcm\nS (2c) [Cu][S]12([Cu])[Cu][Cu]2[Cu]1\nCu (2c) [S][Cu]([S])[S]\nS (4f) [S]S([Cu])([Cu])[Cu]\nCu (4f) [S][Cu]([S])([S])[S]", + "composition": "Cu6S6", + "cif_symmetrized": "data_CuS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.79\n_cell_length_b 6.6\n_cell_length_c 16.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CuS\n_chemical_formula_sum 'Cu12 S12'\n_cell_volume 410.34\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.0 0.34 0.61 1.0\n Cu Cu1 4 0.0 0.36 0.25 1.0\n S S2 8 0.0 0.0 0.56 1.0\n S S3 4 0.0 0.31 0.75 1.0\n", + "cif_p1": "data_CuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.8\n_cell_length_c 16.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuS\n_chemical_formula_sum 'Cu6 S6'\n_cell_volume 205.17\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.34 0.67 0.61 1.0\n Cu Cu1 1 0.66 0.33 0.11 1.0\n Cu Cu2 1 0.34 0.67 0.89 1.0\n Cu Cu3 1 0.36 0.72 0.25 1.0\n Cu Cu4 1 0.66 0.33 0.39 1.0\n Cu Cu5 1 0.64 0.28 0.75 1.0\n S S6 1 0.0 0.0 0.56 1.0\n S S7 1 0.31 0.61 0.75 1.0\n S S8 1 1.0 1.0 0.06 1.0\n S S9 1 0.69 0.39 0.25 1.0\n S S10 1 0.0 0.0 0.94 1.0\n S S11 1 1.0 1.0 0.44 1.0\n", + "zmatrix": "Cu\nCu 1 8.5\nCu 1 4.7 2 165\nCu 2 3.3 1 29 3 -175\nCu 4 3.3 1 44 2 -3\nCu 3 3.3 1 44 5 -4\nS 1 2.3 5 59 6 -70\nS 6 2.2 3 46 1 -6\nS 2 2.3 4 81 5 -127\nS 4 2.2 2 46 5 6\nS 3 2.3 8 103 6 -60\nS 5 2.3 1 59 10 65", + "mbid": "mb-log-kvrh-02561", + "atom_sequences": "Cu Cu Cu Cu Cu Cu S S S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu S S S S S S 3.79 3.8 16.42 90 90 119", + "crystal_text_llm": "3.8 3.8 16.4\n90 90 119\nCu\n0.34 0.67 0.61\nCu\n0.66 0.33 0.11\nCu\n0.34 0.67 0.89\nCu\n0.36 0.72 0.25\nCu\n0.66 0.33 0.39\nCu\n0.64 0.28 0.75\nS\n0.00 0.00 0.56\nS\n0.31 0.61 0.75\nS\n1.00 1.00 0.06\nS\n0.69 0.39 0.25\nS\n0.00 0.00 0.94\nS\n1.00 1.00 0.44", + "slices": "Cu Cu Cu Cu Cu Cu S S S S S S 0 6 o + o 0 6 o o o 0 6 + + o 0 7 o o o 1 8 - - o 1 8 o - o 1 8 o o o 1 9 o o o 2 10 o + o 2 10 o o o 2 10 + + o 2 7 o o o 3 9 - o o 3 9 o o o 3 9 o + o 4 11 - - o 4 11 o - o 4 11 o o o 4 9 o o o 5 7 o o o 5 7 o - o 5 7 + o o 6 11 - - o 8 10 + + - " + }, + { + "local_env": "Imm2\nYb (1a) [Au]12[Si]3[Yb]4561[Si]172[Au@]25[Si]586[Au@@]34[Yb]3415[Si]157[Au@]62[Si]283[Au@@]34[Yb]4562[Au]1[Si]34\nYb (1b) [Si]12[Au@]34[Yb]5671[Au]182[Yb]29%104[Si]471[Au@@]6([Si]35)[Au@@]13[Si]5%104[Au]482[Si]2[Au@@]69[Yb]1542[Si]36\nAu (2d) [Au]12[Yb@]34[Si]567[Yb@]81[Yb]196[Si]6%108[Yb@@]82[Si]2%114[Yb]435[Yb]1682[Au]79%10%114\nSi (2d) [Si]12345[Si@]67[Yb]891[Au]1%103[Yb]326[Au]264[Yb@@]47[Au]758[Yb@]91[Yb]647[Yb@@]%1032", + "composition": "Au2Si2Yb2", + "cif_symmetrized": "data_YbSiAu\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 4.46\n_cell_length_b 7.02\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural YbSiAu\n_chemical_formula_sum 'Yb4 Si4 Au4'\n_cell_volume 239.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.36 1.0\n Yb Yb1 2 0.0 0.5 0.29 1.0\n Si Si2 4 0.0 0.32 0.66 1.0\n Au Au3 4 0.0 0.23 0.99 1.0\n", + "cif_p1": "data_YbSiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 5.65\n_cell_length_c 5.65\n_cell_angle_alpha 76.8\n_cell_angle_beta 66.74\n_cell_angle_gamma 66.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSiAu\n_chemical_formula_sum 'Yb2 Si2 Au2'\n_cell_volume 119.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb2 1 0.29 0.21 0.21 1.0\n Yb Yb3 1 0.36 0.64 0.64 1.0\n Si Si0 1 0.66 0.66 0.02 1.0\n Si Si1 1 0.66 0.02 0.66 1.0\n Au Au4 1 0.99 0.78 0.23 1.0\n Au Au5 1 0.99 0.23 0.78 1.0\n", + "zmatrix": "Yb\nYb 1 4.0\nSi 2 3.2 1 54\nSi 2 3.2 1 54 3 -121\nAu 3 2.6 2 64 4 -107\nAu 4 2.6 2 64 5 60", + "mbid": "mb-log-kvrh-02569", + "atom_sequences": "Yb Yb Si Si Au Au", + "atom_sequences_plusplus": "Yb Yb Si Si Au Au 4.46 5.65 5.65 76 66 66", + "crystal_text_llm": "4.5 5.7 5.7\n76 66 66\nYb\n0.29 0.21 0.21\nYb\n0.36 0.64 0.64\nSi\n0.66 0.66 0.02\nSi\n0.66 0.02 0.66\nAu\n0.99 0.78 0.23\nAu\n0.99 0.23 0.78", + "slices": "Yb Yb Si Si Au Au 0 4 - - o 0 4 - o o 0 4 o - o 0 1 o - o 0 1 o o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 o - o 0 2 o o o 0 5 - o - 0 5 - o o 0 5 o o - 1 5 - o o 1 5 - + o 1 5 o o o 1 3 - + o 1 3 o o o 1 3 o + o 1 4 - o o 1 4 - o + 1 4 o o o 1 2 - o + 1 2 o o o 1 2 o o + 2 4 - o o 2 4 o o o 2 5 o o - 2 3 o + - 3 5 - o o 3 5 o o o 3 4 o - o 4 5 o + - " + }, + { + "local_env": "Pbca\nS (8c) [Co]S([Sb])([Co])[Co]\nCo (8c) [S][Co]([Sb])([Sb])([Sb])([S])[S]\nSb (8c) [S][Sb]([Co])[Co].[Co]", + "composition": "Co8S8Sb8", + "cif_symmetrized": "data_CoSbS\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 5.84\n_cell_length_b 5.97\n_cell_length_c 11.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co8 Sb8 S8'\n_cell_volume 407.87\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 8 0.01 0.17 0.38 1.0\n Sb Sb1 8 0.12 0.05 0.18 1.0\n S S2 8 0.13 0.69 0.94 1.0\n", + "cif_p1": "data_CoSbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 5.97\n_cell_length_c 11.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co8 Sb8 S8'\n_cell_volume 407.87\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co8 1 0.01 0.17 0.38 1.0\n Co Co9 1 0.01 0.33 0.88 1.0\n Co Co10 1 0.49 0.67 0.38 1.0\n Co Co11 1 0.99 0.83 0.62 1.0\n Co Co12 1 0.51 0.33 0.62 1.0\n Co Co13 1 0.49 0.83 0.88 1.0\n Co Co14 1 0.99 0.67 0.12 1.0\n Co Co15 1 0.51 0.17 0.12 1.0\n Sb Sb16 1 0.12 0.05 0.18 1.0\n Sb Sb17 1 0.62 0.45 0.82 1.0\n Sb Sb18 1 0.88 0.55 0.32 1.0\n Sb Sb19 1 0.38 0.95 0.68 1.0\n Sb Sb20 1 0.88 0.95 0.82 1.0\n Sb Sb21 1 0.38 0.55 0.18 1.0\n Sb Sb22 1 0.12 0.45 0.68 1.0\n Sb Sb23 1 0.62 0.05 0.32 1.0\n S S0 1 0.63 0.69 0.56 1.0\n S S1 1 0.87 0.31 0.06 1.0\n S S2 1 0.37 0.19 0.94 1.0\n S S3 1 0.13 0.81 0.44 1.0\n S S4 1 0.13 0.69 0.94 1.0\n S S5 1 0.63 0.81 0.06 1.0\n S S6 1 0.87 0.19 0.56 1.0\n S S7 1 0.37 0.31 0.44 1.0\n", + "zmatrix": "Co\nCo 1 5.9\nCo 1 4.1 2 83\nCo 3 4.1 2 78 1 -154\nCo 3 3.4 4 65 1 0\nCo 2 4.1 4 32 5 -180\nCo 3 4.3 4 90 5 -128\nCo 7 4.1 1 32 3 -180\nSb 8 2.5 1 33 3 -155\nSb 6 2.5 5 32 2 84\nSb 3 2.5 7 33 4 -45\nSb 6 2.6 10 92 4 53\nSb 6 2.5 4 33 12 -131\nSb 8 2.5 3 32 11 -121\nSb 5 2.5 2 33 10 -131\nSb 8 2.6 9 82 11 46\nS 3 2.3 5 43 4 -19\nS 7 2.3 8 28 11 122\nS 2 2.3 10 43 15 142\nS 3 2.3 12 58 17 161\nS 2 2.3 6 28 19 132\nS 7 2.3 14 43 18 120\nS 5 2.3 17 91 16 58\nS 5 2.3 3 43 1 19", + "mbid": "mb-log-kvrh-02571", + "atom_sequences": "Co Co Co Co Co Co Co Co Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S", + "atom_sequences_plusplus": "Co Co Co Co Co Co Co Co Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S 5.84 5.97 11.69 90 90 90", + "crystal_text_llm": "5.8 6.0 11.7\n90 90 90\nCo\n0.01 0.17 0.38\nCo\n0.01 0.33 0.88\nCo\n0.49 0.67 0.38\nCo\n0.99 0.83 0.62\nCo\n0.51 0.33 0.62\nCo\n0.49 0.83 0.88\nCo\n0.99 0.67 0.12\nCo\n0.51 0.17 0.12\nSb\n0.12 0.05 0.18\nSb\n0.62 0.45 0.82\nSb\n0.88 0.55 0.32\nSb\n0.38 0.95 0.68\nSb\n0.88 0.95 0.82\nSb\n0.38 0.55 0.18\nSb\n0.12 0.45 0.68\nSb\n0.62 0.05 0.32\nS\n0.63 0.69 0.56\nS\n0.87 0.31 0.06\nS\n0.37 0.19 0.94\nS\n0.13 0.81 0.44\nS\n0.13 0.69 0.94\nS\n0.63 0.81 0.06\nS\n0.87 0.19 0.56\nS\n0.37 0.31 0.44", + "slices": "Co Co Co Co Co Co Co Co Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S 0 15 - o o 0 10 - o o 0 22 - o o 0 8 o o o 0 19 o - o 0 23 o o o 1 12 - - o 1 17 - o + 1 9 - o o 1 18 o o o 1 14 o o o 1 20 o o o 2 13 o o o 2 23 o o o 2 19 o o o 2 10 o o o 2 15 o + o 2 16 o o o 3 16 o o o 3 22 o + o 3 12 o o o 3 19 + o o 3 14 + o o 3 11 + o o 4 23 o o o 4 11 o - o 4 14 o o o 4 22 o o o 4 16 o o o 4 9 o o o 5 20 o o o 5 11 o o o 5 18 o + o 5 9 o o o 5 21 o o + 5 12 o o o 6 17 o o o 6 10 o o o 6 21 o o o 6 13 + o o 6 20 + o - 6 8 + + o 7 8 o o o 7 18 o o - 7 13 o o o 7 21 o - o 7 15 o o o 7 17 o o o 8 17 - o o 9 18 o o o 10 19 + o o 11 16 o o o 12 20 + o o 13 21 o o o 14 22 - o o 15 23 o o o " + }, + { + "local_env": "I4_1/a\nTh (2a) Br[Th](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (8f) Br[Th](Br)(Br)Br.Br[Th](Br)Br.[Br].[Br]", + "composition": "Br8Th2", + "cif_symmetrized": "data_ThBr4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 13.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ThBr4\n_chemical_formula_sum 'Th4 Br16'\n_cell_volume 664.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.0 1.0\n Br Br1 16 0.16 0.29 0.43 1.0\n", + "cif_p1": "data_ThBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.43\n_cell_length_b 8.43\n_cell_length_c 8.43\n_cell_angle_alpha 131.14\n_cell_angle_beta 131.14\n_cell_angle_gamma 71.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBr4\n_chemical_formula_sum 'Th2 Br8'\n_cell_volume 332.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.38 0.12 0.25 1.0\n Th Th1 1 0.62 0.88 0.75 1.0\n Br Br2 1 0.66 0.54 0.8 1.0\n Br Br3 1 0.36 0.16 0.63 1.0\n Br Br4 1 0.34 0.46 0.2 1.0\n Br Br5 1 0.96 0.26 0.13 1.0\n Br Br6 1 0.04 0.74 0.87 1.0\n Br Br7 1 0.76 0.14 0.3 1.0\n Br Br8 1 0.64 0.84 0.37 1.0\n Br Br9 1 0.24 0.86 0.7 1.0\n", + "zmatrix": "Th\nTh 1 4.9\nBr 1 3.0 2 36\nBr 1 3.0 3 72 2 -143\nBr 2 3.0 1 36 3 -180\nBr 5 5.3 2 90 1 -93\nBr 4 4.6 3 81 1 -115\nBr 1 3.0 6 20 3 -78\nBr 2 3.0 5 72 6 50\nBr 2 3.0 7 20 5 78", + "mbid": "mb-log-kvrh-02583", + "atom_sequences": "Th Th Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Th Th Br Br Br Br Br Br Br Br 8.43 8.43 8.43 131 131 71", + "crystal_text_llm": "8.4 8.4 8.4\n131 131 71\nTh\n0.38 0.12 0.25\nTh\n0.62 0.88 0.75\nBr\n0.66 0.54 0.80\nBr\n0.36 0.16 0.63\nBr\n0.34 0.46 0.20\nBr\n0.96 0.26 0.13\nBr\n0.04 0.74 0.87\nBr\n0.76 0.14 0.30\nBr\n0.64 0.84 0.37\nBr\n0.24 0.86 0.70", + "slices": "Th Th Br Br Br Br Br Br Br Br 0 9 o - - 0 6 o - - 0 4 o o o 0 3 o o o 0 5 - o o 0 8 o - o 0 7 o o o 0 2 o o o 1 4 o o o 1 9 o o o 1 3 o + o 1 6 + o o 1 8 o o o 1 2 o o o 1 5 o + + 1 7 o + + 2 4 o o o 2 3 o o o 2 9 o o o 2 7 o + + 2 7 o o o 2 8 o o + 2 5 o o + 2 6 + o o 3 6 o - - 3 9 o - o 3 7 - o o 3 5 - o o 3 5 o o + 3 4 o o + 3 8 o - o 4 5 - o o 4 6 o o - 4 9 o o o 4 9 o - - 4 7 o o o 4 8 o o o 5 8 o - - 5 7 o o o 5 6 + - - 5 9 + o o 6 7 - o o 6 8 - o o 6 8 o o + 6 9 o o o 7 9 o - - 7 8 o - o 8 9 + o o " + }, + { + "local_env": "I4/mmm\nDy (1a) P12[Ru@]34[Ru@]51[Ru@@]16[Ru@]73[P@]34[Dy]489%10[P@]%112[Ru@@]2%12[Ru@]%13%11[P@@]39[Ru@@]3%13[Ru@]%12([P@@]%102[P@@]514)P3[P@@]678\nRu (2d) [Ru]1P234[Dy]P56([Dy]2)[Ru]2784P41([Dy]P8([Ru]32)([Dy]4)[Ru]6)[Ru]57\nP (2e) [Dy]1P234[Ru@@]56[Ru@@]72[Ru]283[Ru]345[Dy]452[P@@]1([Dy@@]784)[Dy@]635", + "composition": "DyP2Ru2", + "cif_symmetrized": "data_Dy(PRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(PRu)2\n_chemical_formula_sum 'Dy2 P4 Ru4'\n_cell_volume 157.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.38 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Dy(PRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.58\n_cell_angle_alpha 111.32\n_cell_angle_beta 111.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(PRu)2\n_chemical_formula_sum 'Dy1 P2 Ru2'\n_cell_volume 78.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n P P1 1 0.38 0.38 0.75 1.0\n P P2 1 0.62 0.62 0.25 1.0\n Ru Ru3 1 0.75 0.25 0.5 1.0\n Ru Ru4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Dy\nP 1 3.6\nP 1 3.1 2 67\nRu 3 2.4 2 38 1 -90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-02588", + "atom_sequences": "Dy P P Ru Ru", + "atom_sequences_plusplus": "Dy P P Ru Ru 4.06 4.06 5.58 111 111 90", + "crystal_text_llm": "4.1 4.1 5.6\n111 111 89\nDy\n0.00 0.00 0.00\nP\n0.38 0.38 0.75\nP\n0.62 0.62 0.25\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Dy P P Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "Pm-3m\nZn (1a) [Zn@]123[Zr]4567[Zr]89%102[Zn@@]26[Zr]6%11%127[Zn@]75[Zr]5%1334[Zn]3486[Zr]681[Zn@]15[Zr]5%148[Zn@@]96[Zr]%102%113[Zn@@]%12%14[Zr]7%13415\nZr (1b) [Zn]12[Zr@@]34[Zn]5[Zr@]61[Zn@@]17[Zr@]85[Zn@@]53[Zr]39%101[Zn@@]14[Zr@@]42[Zn@@]63[Zr@@]27[Zn@@]94[Zr@@]51[Zn@]8%102", + "composition": "ZnZr", + "cif_symmetrized": "data_ZrZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrZn\n_chemical_formula_sum 'Zr1 Zn1'\n_cell_volume 37.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrZn\n_chemical_formula_sum 'Zr1 Zn1'\n_cell_volume 37.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZn 1 2.9", + "mbid": "mb-log-kvrh-02593", + "atom_sequences": "Zr Zn", + "atom_sequences_plusplus": "Zr Zn 3.34 3.34 3.34 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nZr\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00", + "slices": "Zr Zn 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Au@]34[Au@@]52[Si@]26[Y@]78[Si@@]91[Au@@]1%10[Au@@]%119[Si@@]97[Si]3[Au@]34[Au@@]52[Si@]83[Si]2[Au@]%10([Si]61)[Au@]%1192\nAu (2d) [Au@@]123[Y@]45[Si]673[Au]389[Y@@]%101[Si]1%112[Au]2%124[Si]4%135[Au]68%11%12[Si]53%10[Y@]12[Au@@]%135[Y@@]794\nSi (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", + "composition": "Au2Si2Y", + "cif_symmetrized": "data_Y(SiAu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiAu)2\n_chemical_formula_sum 'Y2 Si4 Au4'\n_cell_volume 187.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.39 1.0\n Au Au2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiAu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 5.97\n_cell_angle_alpha 110.95\n_cell_angle_beta 110.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiAu)2\n_chemical_formula_sum 'Y1 Si2 Au2'\n_cell_volume 93.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.39 0.39 0.78 1.0\n Si Si2 1 0.61 0.61 0.22 1.0\n Au Au3 1 0.75 0.25 0.5 1.0\n Au Au4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nSi 1 4.0\nSi 1 3.2 2 69\nAu 2 2.6 3 36 1 90\nAu 3 2.6 2 36 4 180", + "mbid": "mb-log-kvrh-02618", + "atom_sequences": "Y Si Si Au Au", + "atom_sequences_plusplus": "Y Si Si Au Au 4.27 4.27 5.97 110 110 90", + "crystal_text_llm": "4.3 4.3 6.0\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.39 0.39 0.78\nSi\n0.61 0.61 0.22\nAu\n0.75 0.25 0.50\nAu\n0.25 0.75 0.50", + "slices": "Y Si Si Au Au 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "Pmn2_1\nZr (2a) I[Zr](I)(I)I.I[Zr][Zr]I\nZr (2a) I[Zr](I)(I)I.I[Zr][Zr]I\nI (2a) I[Zr]([Zr](I)(I)I)I.I[Zr]I\nI (2a) I[Zr]([Zr](I)(I)I)I.I[Zr]I\nI (2a) I[Zr]1(I)[Zr]([Zr]1(I)I)(I)(I)I\nI (2a) I[Zr]1(I)[Zr]([Zr]1(I)I)(I)(I)I", + "composition": "I8Zr4", + "cif_symmetrized": "data_ZrI2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.78\n_cell_length_b 6.92\n_cell_length_c 16.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural ZrI2\n_chemical_formula_sum 'Zr4 I8'\n_cell_volume 427.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.49 0.01 1.0\n Zr Zr1 2 0.0 0.88 0.5 1.0\n I I2 2 0.0 0.22 0.87 1.0\n I I3 2 0.0 0.28 0.4 1.0\n I I4 2 0.0 0.62 0.64 1.0\n I I5 2 0.0 0.88 0.1 1.0\n", + "cif_p1": "data_ZrI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 6.92\n_cell_length_c 16.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrI2\n_chemical_formula_sum 'Zr4 I8'\n_cell_volume 427.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.49 0.01 1.0\n Zr Zr1 1 0.0 0.88 0.5 1.0\n Zr Zr2 1 0.5 0.12 0.0 1.0\n Zr Zr3 1 0.5 0.51 0.51 1.0\n I I4 1 0.0 0.88 0.1 1.0\n I I5 1 0.5 0.78 0.37 1.0\n I I6 1 0.0 0.22 0.87 1.0\n I I7 1 0.5 0.72 0.9 1.0\n I I8 1 0.5 0.12 0.6 1.0\n I I9 1 0.5 0.38 0.14 1.0\n I I10 1 0.0 0.28 0.4 1.0\n I I11 1 0.0 0.62 0.64 1.0\n", + "zmatrix": "Zr\nZr 1 8.5\nZr 1 3.2 2 107\nZr 2 3.2 1 77 3 -1\nI 1 3.2 3 136 2 35\nI 4 2.9 2 57 5 26\nI 4 6.5 2 96 6 178\nI 7 4.0 4 74 2 -66\nI 4 3.2 7 44 2 -158\nI 3 2.9 1 57 5 20\nI 4 3.0 9 80 6 40\nI 2 2.9 4 57 9 20", + "mbid": "mb-log-kvrh-02631", + "atom_sequences": "Zr Zr Zr Zr I I I I I I I I", + "atom_sequences_plusplus": "Zr Zr Zr Zr I I I I I I I I 3.78 6.92 16.36 90 90 90", + "crystal_text_llm": "3.8 6.9 16.4\n90 90 90\nZr\n0.00 0.49 0.01\nZr\n0.00 0.88 0.50\nZr\n0.50 0.12 0.00\nZr\n0.50 0.51 0.51\nI\n0.00 0.88 0.10\nI\n0.50 0.78 0.37\nI\n0.00 0.22 0.87\nI\n0.50 0.72 0.90\nI\n0.50 0.12 0.60\nI\n0.50 0.38 0.14\nI\n0.00 0.28 0.40\nI\n0.00 0.62 0.64", + "slices": "Zr Zr Zr Zr I I I I I I I I 0 2 - o o 0 2 o o o 0 9 - o o 0 9 o o o 0 7 - o - 0 7 o o - 0 6 o o - 0 4 o o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o o o 1 8 - + o 1 8 o + o 1 11 o o o 1 10 o + o 2 4 o - o 2 4 + - o 2 6 o o - 2 6 + o - 2 7 o - - 2 9 o o o 3 10 o o o 3 10 + o o 3 11 o o o 3 11 + o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "P-3m1\nPt (1a) [Se][Pt]([Se])([Se])([Se])([Se])[Se]\nTl (2d) [Se][Pt]([Tl]([Pt]([Se])[Se])[Pt]([Se])[Se])[Se].[Se].[Se].[Se]\nPt (3e) [Se][Pt]([Tl])([Tl])([Se])([Se])[Se]\nSe (6i) [Pt][Se][Pt].[Pt].[Tl]", + "composition": "Pt4Se6Tl2", + "cif_symmetrized": "data_TlPt2Se3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 7.57\n_cell_length_b 7.57\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural TlPt2Se3\n_chemical_formula_sum 'Tl2 Pt4 Se6'\n_cell_volume 298.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.33 0.67 0.35 1.0\n Pt Pt1 3 0.0 0.5 0.0 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n Se Se3 6 0.17 0.34 0.79 1.0\n", + "cif_p1": "data_TlPt2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.57\n_cell_length_b 7.57\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPt2Se3\n_chemical_formula_sum 'Tl2 Pt4 Se6'\n_cell_volume 298.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.33 0.67 0.35 1.0\n Tl Tl1 1 0.67 0.33 0.65 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.0 1.0\n Pt Pt4 1 0.0 0.5 0.0 1.0\n Pt Pt5 1 0.5 0.5 0.0 1.0\n Se Se6 1 0.17 0.83 0.79 1.0\n Se Se7 1 0.17 0.34 0.79 1.0\n Se Se8 1 0.66 0.83 0.79 1.0\n Se Se9 1 0.34 0.17 0.21 1.0\n Se Se10 1 0.83 0.66 0.21 1.0\n Se Se11 1 0.83 0.17 0.21 1.0\n", + "zmatrix": "Tl\nTl 1 4.7\nPt 1 4.8 2 76\nPt 3 3.8 2 50 1 132\nPt 1 3.0 3 51 4 143\nPt 1 3.0 4 29 5 -75\nSe 1 3.4 5 108 6 -175\nSe 1 3.4 7 66 2 37\nSe 1 3.4 7 66 8 -73\nSe 4 2.5 6 41 3 -50\nSe 6 2.5 2 49 10 -158\nSe 4 2.5 2 49 10 158", + "mbid": "mb-log-kvrh-02639", + "atom_sequences": "Tl Tl Pt Pt Pt Pt Se Se Se Se Se Se", + "atom_sequences_plusplus": "Tl Tl Pt Pt Pt Pt Se Se Se Se Se Se 7.57 7.57 6.01 90 90 120", + "crystal_text_llm": "7.6 7.6 6.0\n90 90 119\nTl\n0.33 0.67 0.35\nTl\n0.67 0.33 0.65\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.00\nPt\n0.00 0.50 0.00\nPt\n0.50 0.50 0.00\nSe\n0.17 0.83 0.79\nSe\n0.17 0.34 0.79\nSe\n0.66 0.83 0.79\nSe\n0.34 0.17 0.21\nSe\n0.83 0.66 0.21\nSe\n0.83 0.17 0.21", + "slices": "Tl Tl Pt Pt Pt Pt Se Se Se Se Se Se 0 4 o o o 0 6 o o o 0 5 o o o 0 7 o o o 0 3 o + o 0 8 o o o 1 9 o o o 1 5 o o + 1 11 o o o 1 3 o o + 1 10 o o o 1 4 + o + 2 8 - - - 2 11 - o o 2 6 o - - 2 10 - - o 2 7 o o - 2 9 o o o 3 6 o - - 3 9 o o o 3 8 o - - 3 11 o o o 4 11 - o o 4 10 - o o 4 7 o o - 4 6 o o - 5 7 o o - 5 8 o o - 5 9 o o o 5 10 o o o " + }, + { + "local_env": "C2/c\nFe (2c) [P][Fe]([P])([P])([P])([P])[P]\nFe (2e) [P][Fe]([P])([P])([P])([P])[P]\nP (4f) [P][P]([Fe])([Fe])[P]\nP (4f) [P][P]([Fe])([Fe])[P]\nP (4f) [P][P]([Fe])([P])[P]\nP (4f) [P][P]([Fe])([P])[P]", + "composition": "Fe4P16", + "cif_symmetrized": "data_FeP4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.06\n_cell_length_b 10.41\n_cell_length_c 11.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe8 P32'\n_cell_volume 584.04\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.08 0.75 1.0\n Fe Fe1 4 0.25 0.25 0.0 1.0\n P P2 8 0.04 0.09 0.55 1.0\n P P3 8 0.06 0.4 0.52 1.0\n P P4 8 0.2 0.43 0.72 1.0\n P P5 8 0.2 0.27 0.21 1.0\n", + "cif_p1": "data_FeP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.79\n_cell_length_c 11.09\n_cell_angle_alpha 89.58\n_cell_angle_beta 89.03\n_cell_angle_gamma 64.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe4 P16'\n_cell_volume 292.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.92 0.15 0.75 1.0\n Fe Fe1 1 0.08 0.85 0.25 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n P P4 1 0.46 0.21 0.48 1.0\n P P5 1 0.66 0.79 0.98 1.0\n P P6 1 0.13 0.81 0.45 1.0\n P P7 1 0.05 0.81 0.05 1.0\n P P8 1 0.54 0.79 0.52 1.0\n P P9 1 0.63 0.14 0.28 1.0\n P P10 1 0.77 0.86 0.78 1.0\n P P11 1 0.95 0.19 0.95 1.0\n P P12 1 0.47 0.46 0.79 1.0\n P P13 1 0.37 0.86 0.72 1.0\n P P14 1 0.34 0.21 0.02 1.0\n P P15 1 0.23 0.14 0.22 1.0\n P P16 1 0.93 0.54 0.29 1.0\n P P17 1 0.87 0.19 0.55 1.0\n P P18 1 0.07 0.46 0.71 1.0\n P P19 1 0.53 0.54 0.21 1.0\n", + "zmatrix": "Fe\nFe 1 7.1\nFe 2 3.5 1 42\nFe 2 3.5 3 118 1 77\nP 3 2.2 1 44 2 69\nP 1 4.2 5 118 3 -25\nP 2 2.2 3 38 5 -90\nP 2 2.2 4 38 7 -171\nP 7 2.2 5 83 2 -117\nP 5 2.3 4 26 3 157\nP 6 2.3 9 27 1 109\nP 1 2.2 6 48 11 154\nP 1 2.3 12 79 6 -46\nP 11 2.2 9 45 13 -46\nP 4 2.2 8 91 10 60\nP 10 2.2 15 45 5 24\nP 9 3.2 10 47 2 -93\nP 5 2.2 1 31 9 67\nP 13 2.3 3 29 5 -129\nP 10 2.3 2 32 17 -38", + "mbid": "mb-log-kvrh-02644", + "atom_sequences": "Fe Fe Fe Fe P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Fe Fe Fe Fe P P P P P P P P P P P P P P P P 5.06 5.79 11.09 89 89 64", + "crystal_text_llm": "5.1 5.8 11.1\n89 89 64\nFe\n0.92 0.15 0.75\nFe\n0.08 0.85 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nP\n0.46 0.21 0.48\nP\n0.66 0.79 0.98\nP\n0.13 0.81 0.45\nP\n0.05 0.81 0.05\nP\n0.54 0.79 0.52\nP\n0.63 0.14 0.28\nP\n0.77 0.86 0.78\nP\n0.95 0.19 0.95\nP\n0.47 0.46 0.79\nP\n0.37 0.86 0.72\nP\n0.34 0.21 0.02\nP\n0.23 0.14 0.22\nP\n0.93 0.54 0.29\nP\n0.87 0.19 0.55\nP\n0.07 0.46 0.71\nP\n0.53 0.54 0.21", + "slices": "Fe Fe Fe Fe P P P P P P P P P P P P P P P P 0 10 o - o 0 17 o o o 0 12 o o o 0 13 + - o 0 18 + o o 0 11 o o o 1 7 o o o 1 16 - o o 1 9 - + o 1 19 o o o 1 6 o o o 1 15 o + o 2 17 - o o 2 16 - o o 2 8 - o o 2 4 o o o 2 18 o o o 2 6 o o o 3 12 o o - 3 14 o o o 3 7 o o o 3 11 o o - 3 5 o o - 3 19 o o o 4 8 o - o 4 9 o o o 4 17 o o o 5 14 o + + 5 10 o o o 5 7 + o + 6 17 - + o 6 8 o o o 7 11 - + - 8 13 o o o 9 15 o o o 9 19 o o o 10 13 o o o 10 18 + o o 11 14 + o + 12 18 o o o 12 13 o o o 14 15 o o o 15 16 - o o 16 19 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [Fe]O[Fe].[Fe].[Ag]", + "composition": "AgFeO2", + "cif_symmetrized": "data_FeAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 18.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural FeAgO2\n_chemical_formula_sum 'Fe3 Ag3 O6'\n_cell_volume 155.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_FeAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 27.27\n_cell_angle_beta 27.27\n_cell_angle_gamma 27.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAgO2\n_chemical_formula_sum 'Fe1 Ag1 O2'\n_cell_volume 51.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.5 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Fe\nAg 1 9.4\nO 1 7.3 2 180\nO 2 2.1 1 0 3 90", + "mbid": "mb-log-kvrh-02647", + "atom_sequences": "Fe Ag O O", + "atom_sequences_plusplus": "Fe Ag O O 6.54 6.54 6.54 27 27 27", + "crystal_text_llm": "6.5 6.5 6.5\n27 27 27\nFe\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Fe Ag O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) [Al][N]1([Ca])[Ca][Ca]1.[Ca]\nN (4e) [Ca][Ca][N]([Ca])([Ca])[Al]\nN (4e) [Ca][N@]12[Al][Al]2[Ca][Ca]1\nAl (4e) [N][Al]([N])([N])[N]\nCa (4e) [N][Ca][N].[N].[N].[N]\nCa (4e) [N][Ca][N].[N].[N].[N]\nCa (4e) [N][Ca][N].[N][Ca][N].[N][Ca][N]", + "composition": "Al4Ca12N12", + "cif_symmetrized": "data_Ca3AlN3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.9\n_cell_length_b 6.14\n_cell_length_c 9.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ca3AlN3\n_chemical_formula_sum 'Ca12 Al4 N12'\n_cell_volume 416.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.08 0.64 0.65 1.0\n Ca Ca1 4 0.35 0.22 0.31 1.0\n Ca Ca2 4 0.37 0.71 0.42 1.0\n Al Al3 4 0.16 0.09 0.56 1.0\n N N4 4 0.1 0.54 0.88 1.0\n N N5 4 0.26 0.12 0.03 1.0\n N N6 4 0.34 0.57 0.18 1.0\n", + "cif_p1": "data_Ca3AlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.9\n_cell_length_c 9.86\n_cell_angle_alpha 93.79\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3AlN3\n_chemical_formula_sum 'Ca12 Al4 N12'\n_cell_volume 416.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca16 1 0.78 0.35 0.31 1.0\n Ca Ca17 1 0.28 0.65 0.19 1.0\n Ca Ca18 1 0.22 0.65 0.69 1.0\n Ca Ca19 1 0.72 0.35 0.81 1.0\n Ca Ca20 1 0.79 0.63 0.08 1.0\n Ca Ca21 1 0.29 0.37 0.42 1.0\n Ca Ca22 1 0.21 0.37 0.92 1.0\n Ca Ca23 1 0.71 0.63 0.58 1.0\n Ca Ca24 1 0.64 0.92 0.35 1.0\n Ca Ca25 1 0.14 0.08 0.15 1.0\n Ca Ca26 1 0.36 0.08 0.65 1.0\n Ca Ca27 1 0.86 0.92 0.85 1.0\n Al Al12 1 0.91 0.16 0.56 1.0\n Al Al13 1 0.41 0.84 0.94 1.0\n Al Al14 1 0.09 0.84 0.44 1.0\n Al Al15 1 0.59 0.16 0.06 1.0\n N N0 1 0.57 0.66 0.82 1.0\n N N1 1 0.07 0.34 0.68 1.0\n N N2 1 0.43 0.34 0.18 1.0\n N N3 1 0.93 0.66 0.32 1.0\n N N4 1 0.62 0.26 0.53 1.0\n N N5 1 0.12 0.74 0.97 1.0\n N N6 1 0.38 0.74 0.47 1.0\n N N7 1 0.88 0.26 0.03 1.0\n N N8 1 0.54 0.9 0.12 1.0\n N N9 1 0.04 0.1 0.38 1.0\n N N10 1 0.46 0.1 0.88 1.0\n N N11 1 0.96 0.9 0.62 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 2 4.9 1 75\nCa 3 3.9 1 61 2 180\nCa 1 3.0 2 56 3 -143\nCa 2 3.0 3 39 1 50\nCa 3 3.0 4 56 6 115\nCa 4 3.0 1 39 3 -50\nCa 8 3.1 2 45 5 64\nCa 6 3.4 2 77 1 -91\nCa 6 3.1 4 45 7 -64\nCa 8 3.4 4 77 3 91\nAl 4 2.9 1 34 8 -152\nAl 3 2.9 12 39 7 55\nAl 2 2.9 3 34 6 152\nAl 1 2.9 10 39 5 -55\nN 14 1.9 4 20 3 -61\nN 3 2.3 11 36 7 -77\nN 16 1.9 2 20 1 61\nN 1 2.3 9 36 5 77\nN 13 1.9 11 40 6 10\nN 14 1.9 7 48 3 89\nN 15 1.9 9 40 8 -10\nN 16 1.9 5 48 1 -89\nN 9 2.4 5 46 2 -61\nN 10 2.4 6 46 18 -5\nN 11 2.4 7 46 4 61\nN 12 2.4 8 46 20 5", + "mbid": "mb-log-kvrh-02660", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Al Al Al Al N N N N N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Al Al Al Al N N N N N N N N N N N N 6.14 6.9 9.86 93 90 90", + "crystal_text_llm": "6.1 6.9 9.9\n93 90 90\nCa\n0.78 0.35 0.31\nCa\n0.28 0.65 0.19\nCa\n0.22 0.65 0.69\nCa\n0.72 0.35 0.81\nCa\n0.79 0.63 0.08\nCa\n0.29 0.37 0.42\nCa\n0.21 0.37 0.92\nCa\n0.71 0.63 0.58\nCa\n0.64 0.92 0.35\nCa\n0.14 0.08 0.15\nCa\n0.36 0.08 0.65\nCa\n0.86 0.92 0.85\nAl\n0.91 0.16 0.56\nAl\n0.41 0.84 0.94\nAl\n0.09 0.84 0.44\nAl\n0.59 0.16 0.06\nN\n0.57 0.66 0.82\nN\n0.07 0.34 0.68\nN\n0.43 0.34 0.18\nN\n0.93 0.66 0.32\nN\n0.62 0.26 0.53\nN\n0.12 0.74 0.97\nN\n0.38 0.74 0.47\nN\n0.88 0.26 0.03\nN\n0.54 0.90 0.12\nN\n0.04 0.10 0.38\nN\n0.46 0.10 0.88\nN\n0.96 0.90 0.62", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Al Al Al Al N N N N N N N N N N N N 0 18 o o o 0 15 o o o 0 20 o o o 0 23 o o o 0 25 + o o 0 19 o o o 0 4 o o o 1 21 o o - 1 14 o o o 1 19 - o o 1 18 o o o 1 24 o o o 1 22 o o o 1 5 o o o 2 17 o o o 2 27 - o o 2 21 o o o 2 22 o o o 2 16 o o o 2 13 o o o 2 6 o o o 3 20 o o o 3 26 o o o 3 16 o o o 3 17 + o o 3 12 o o o 3 23 o o + 3 7 o o o 4 16 o o - 4 24 o o o 4 23 o o o 4 21 + o - 4 19 o o o 5 25 o o o 5 17 o o o 5 18 o o o 5 20 o o o 5 22 o o o 6 17 o o o 6 23 - o + 6 21 o o o 6 26 o o o 6 18 o o + 7 20 o o o 7 22 o o o 7 16 o o o 7 19 o o o 7 27 o o o 8 24 o o o 8 22 o o o 8 20 o + o 8 19 o o o 8 14 + o o 8 25 + + o 9 21 o - - 9 23 - o o 9 25 o o o 9 24 o - o 9 15 o o o 9 18 o o o 10 27 - - o 10 12 - o o 10 17 o o o 10 22 o - o 10 20 o o o 10 26 o o o 11 16 o o o 11 13 o o o 11 26 o + o 11 27 o o o 11 21 + o o 11 23 o + + 12 20 o o o 12 25 + o o 12 27 o - o 12 17 + o o 13 21 o o o 13 16 o o o 13 26 o + o 13 24 o o + 14 19 - o o 14 25 o + o 14 27 - o o 14 22 o o o 15 26 o o - 15 24 o - o 15 18 o o o 15 23 o o o " + }, + { + "local_env": "P6_3/mmc\nCd (2a) Br[Cd](Br)(Br)(Br)(Br)Br\nCs (2d) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (6h) Br[Cd].[Cd].[Cs].[Cs]", + "composition": "Br6Cd2Cs2", + "cif_symmetrized": "data_CsCdBr3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.88\n_cell_length_b 7.88\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsCdBr3\n_chemical_formula_sum 'Cs2 Cd2 Br6'\n_cell_volume 371.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n Br Br2 6 0.16 0.84 0.25 1.0\n", + "cif_p1": "data_CsCdBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.88\n_cell_length_b 7.88\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdBr3\n_chemical_formula_sum 'Cs2 Cd2 Br6'\n_cell_volume 371.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.33 0.67 0.75 1.0\n Cs Cs1 1 0.67 0.33 0.25 1.0\n Cd Cd2 1 0.0 0.0 0.0 1.0\n Cd Cd3 1 0.0 0.0 0.5 1.0\n Br Br4 1 0.16 0.84 0.25 1.0\n Br Br5 1 0.33 0.16 0.75 1.0\n Br Br6 1 0.84 0.67 0.75 1.0\n Br Br7 1 0.16 0.33 0.25 1.0\n Br Br8 1 0.67 0.84 0.25 1.0\n Br Br9 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.7\nCd 2 4.9 1 81\nCd 3 3.5 2 69 1 -44\nBr 1 4.2 4 88 3 29\nBr 4 2.8 1 54 2 64\nBr 1 3.9 6 61 2 -56\nBr 3 2.8 4 52 2 -60\nBr 2 3.9 5 31 8 180\nBr 6 4.0 7 60 2 71", + "mbid": "mb-log-kvrh-02662", + "atom_sequences": "Cs Cs Cd Cd Br Br Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Cd Cd Br Br Br Br Br Br 7.88 7.88 6.92 90 90 120", + "crystal_text_llm": "7.9 7.9 6.9\n90 90 119\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nCd\n0.00 0.00 0.00\nCd\n0.00 0.00 0.50\nBr\n0.16 0.84 0.25\nBr\n0.33 0.16 0.75\nBr\n0.84 0.67 0.75\nBr\n0.16 0.33 0.25\nBr\n0.67 0.84 0.25\nBr\n0.84 0.16 0.75", + "slices": "Cs Cs Cd Cd Br Br Br Br Br Br 0 7 o o o 0 7 o o + 0 9 - o o 0 9 o + o 0 4 o o o 0 4 o o + 0 5 o + o 0 5 o o o 0 6 - o o 0 6 o o o 0 8 o o o 0 8 o o + 1 5 o o - 1 5 o o o 1 7 o o o 1 7 + o o 1 4 o - o 1 4 + o o 1 8 o o o 1 8 o - o 1 9 o o - 1 9 o o o 1 6 o o - 1 6 o o o 2 8 - - o 2 9 - o - 2 7 o o o 2 6 - - - 2 4 o - o 2 5 o o - 3 8 - - o 3 7 o o o 3 9 - o o 3 4 o - o 3 6 - - o 3 5 o o o " + }, + { + "local_env": "P2_1/c\nF (4e) F[V]\nF (4e) F[V]\nF (4e) F[V]F.F[V]F\nO (4e) O=[V]\nV (4e) [O][V](F)(F)(F)F", + "composition": "F12O4V4", + "cif_symmetrized": "data_VOF3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.87\n_cell_length_b 5.38\n_cell_length_c 9.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural VOF3\n_chemical_formula_sum 'V4 O4 F12'\n_cell_volume 306.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.33 0.09 0.38 1.0\n O O1 4 0.2 0.18 0.94 1.0\n F F2 4 0.11 0.6 0.81 1.0\n F F3 4 0.36 0.63 0.04 1.0\n F F4 4 0.45 0.21 0.22 1.0\n", + "cif_p1": "data_VOF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.87\n_cell_length_c 9.7\n_cell_angle_alpha 89.65\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF3\n_chemical_formula_sum 'V4 O4 F12'\n_cell_volume 306.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.91 0.67 0.38 1.0\n V V1 1 0.59 0.67 0.88 1.0\n V V2 1 0.41 0.33 0.12 1.0\n V V3 1 0.09 0.33 0.62 1.0\n O O4 1 0.32 0.2 0.56 1.0\n O O5 1 0.82 0.8 0.94 1.0\n O O6 1 0.18 0.2 0.06 1.0\n O O7 1 0.68 0.8 0.44 1.0\n F F8 1 0.1 0.89 0.31 1.0\n F F9 1 0.9 0.11 0.69 1.0\n F F10 1 0.29 0.45 0.28 1.0\n F F11 1 0.21 0.45 0.78 1.0\n F F12 1 0.13 0.64 0.54 1.0\n F F13 1 0.71 0.55 0.72 1.0\n F F14 1 0.63 0.36 0.96 1.0\n F F15 1 0.37 0.64 0.04 1.0\n F F16 1 0.6 0.11 0.19 1.0\n F F17 1 0.79 0.55 0.22 1.0\n F F18 1 0.87 0.36 0.46 1.0\n F F19 1 0.4 0.89 0.81 1.0\n", + "zmatrix": "V\nV 1 5.1\nV 1 4.2 2 110\nV 2 4.2 3 39 1 180\nO 4 1.6 3 50 2 -68\nO 2 1.6 1 96 4 178\nO 3 1.6 5 103 4 -69\nO 1 1.6 5 66 2 -58\nF 8 3.4 3 62 4 -72\nF 5 3.4 2 62 1 72\nF 3 1.8 7 103 9 35\nF 4 1.8 2 23 5 135\nF 4 2.0 12 87 9 -2\nF 2 1.8 6 103 10 -35\nF 2 2.0 14 87 6 -101\nF 3 2.0 11 87 7 101\nF 3 1.8 7 104 11 105\nF 1 1.8 3 23 8 -135\nF 1 2.0 18 87 10 2\nF 2 1.8 6 104 14 -105", + "mbid": "mb-log-kvrh-02671", + "atom_sequences": "V V V V O O O O F F F F F F F F F F F F", + "atom_sequences_plusplus": "V V V V O O O O F F F F F F F F F F F F 5.38 5.87 9.7 89 90 90", + "crystal_text_llm": "5.4 5.9 9.7\n89 90 90\nV\n0.91 0.67 0.38\nV\n0.59 0.67 0.88\nV\n0.41 0.33 0.12\nV\n0.09 0.33 0.62\nO\n0.32 0.20 0.56\nO\n0.82 0.80 0.94\nO\n0.18 0.20 0.06\nO\n0.68 0.80 0.44\nF\n0.10 0.89 0.31\nF\n0.90 0.11 0.69\nF\n0.29 0.45 0.28\nF\n0.21 0.45 0.78\nF\n0.13 0.64 0.54\nF\n0.71 0.55 0.72\nF\n0.63 0.36 0.96\nF\n0.37 0.64 0.04\nF\n0.60 0.11 0.19\nF\n0.79 0.55 0.22\nF\n0.87 0.36 0.46\nF\n0.40 0.89 0.81", + "slices": "V V V V O O O O F F F F F F F F F F F F 0 17 o o o 0 18 o o o 0 7 o o o 0 12 + o o 0 8 + o o 1 15 o o + 1 19 o o o 1 13 o o o 1 14 o o o 1 5 o o o 2 6 o o o 2 15 o o o 2 10 o o o 2 16 o o o 2 14 o o - 3 9 - o o 3 18 - o o 3 4 o o o 3 12 o o o 3 11 o o o 12 18 - o o 14 15 o o + " + }, + { + "local_env": "Cmcm\nN (2c) [Ca]1[Ca][N]21[Ca][Ca]2.[Ca].[Ca]\nIn (2c) [Ca][Ca][In][Ca][Ca][In][Ca][In]1[In]2[Ca][In]1[Ca]2\nCa (2c) [N][Ca][N]\nCa (2c) [N][Ca][N].[N].[N]", + "composition": "Ca4In2N2", + "cif_symmetrized": "data_Ca2InN\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.51\n_cell_length_b 20.37\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ca2InN\n_chemical_formula_sum 'Ca8 In4 N4'\n_cell_volume 358.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.22 0.25 1.0\n Ca Ca1 4 0.0 0.38 0.25 1.0\n In In2 4 0.0 0.04 0.25 1.0\n N N3 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_Ca2InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 5.0\n_cell_length_c 10.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2InN\n_chemical_formula_sum 'Ca4 In2 N2'\n_cell_volume 179.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.78 0.25 0.56 1.0\n Ca Ca3 1 0.22 0.75 0.44 1.0\n Ca Ca4 1 0.62 0.25 0.24 1.0\n Ca Ca5 1 0.38 0.75 0.76 1.0\n In In0 1 0.96 0.25 0.92 1.0\n In In1 1 0.04 0.75 0.08 1.0\n N N6 1 0.2 0.25 0.4 1.0\n N N7 1 0.8 0.75 0.6 1.0\n", + "zmatrix": "Ca\nCa 1 3.3\nCa 1 3.3 2 68\nCa 2 3.3 1 68 3 -180\nIn 4 3.5 1 62 2 180\nIn 3 3.5 2 62 1 -180\nN 3 2.4 1 48 2 -55\nN 4 2.4 2 48 1 55", + "mbid": "mb-log-kvrh-02692", + "atom_sequences": "Ca Ca Ca Ca In In N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca In In N N 3.51 5.0 10.34 90 99 90", + "crystal_text_llm": "3.5 5.0 10.3\n90 99 90\nCa\n0.78 0.25 0.56\nCa\n0.22 0.75 0.44\nCa\n0.62 0.25 0.24\nCa\n0.38 0.75 0.76\nIn\n0.96 0.25 0.92\nIn\n0.04 0.75 0.08\nN\n0.20 0.25 0.40\nN\n0.80 0.75 0.60", + "slices": "Ca Ca Ca Ca In In N N 0 6 o o o 0 6 + o o 0 7 o - o 0 7 o o o 0 4 o o o 1 6 o o o 1 6 o + o 1 7 - o o 1 7 o o o 1 5 o o o 2 6 o o o 2 6 + o o 2 4 o o - 2 4 - o - 2 5 + o o 2 5 + - o 2 5 o o o 2 5 o - o 3 7 - o o 3 7 o o o 3 4 o + o 3 4 o o o 3 4 - + o 3 4 - o o 3 5 + o + 3 5 o o + 4 4 + o o 4 5 + - + 4 5 + o + 5 5 + o o " + }, + { + "local_env": "Pbcn\nC (4c) [Mo]1[Mo][Mo]2C3([Mo]1[Mo]3)[Mo]2\nMo (8d) [C][Mo]([Mo])([C])[C]", + "composition": "C4Mo8", + "cif_symmetrized": "data_Mo2C\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 4.75\n_cell_length_b 6.08\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural Mo2C\n_chemical_formula_sum 'Mo8 C4'\n_cell_volume 151.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 8 0.25 0.12 0.58 1.0\n C C1 4 0.0 0.38 0.75 1.0\n", + "cif_p1": "data_Mo2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.24\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2C\n_chemical_formula_sum 'Mo8 C4'\n_cell_volume 151.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo4 1 0.25 0.08 0.12 1.0\n Mo Mo5 1 0.75 0.92 0.38 1.0\n Mo Mo6 1 0.25 0.58 0.38 1.0\n Mo Mo7 1 0.75 0.42 0.12 1.0\n Mo Mo8 1 0.25 0.58 0.88 1.0\n Mo Mo9 1 0.75 0.42 0.62 1.0\n Mo Mo10 1 0.25 0.08 0.62 1.0\n Mo Mo11 1 0.75 0.92 0.88 1.0\n C C0 1 0.5 0.75 0.12 1.0\n C C1 1 0.0 0.25 0.38 1.0\n C C2 1 0.5 0.25 0.88 1.0\n C C3 1 0.0 0.75 0.62 1.0\n", + "zmatrix": "Mo\nMo 1 5.2\nMo 2 2.9 1 29\nMo 3 3.0 1 60 2 -1\nMo 3 3.0 2 90 4 127\nMo 3 2.9 5 60 2 57\nMo 6 2.9 3 62 1 -54\nMo 5 3.0 2 46 6 92\nC 4 2.1 3 46 2 -55\nC 3 2.1 7 45 1 54\nC 5 2.1 6 46 7 55\nC 3 2.1 5 45 10 92", + "mbid": "mb-log-kvrh-02696", + "atom_sequences": "Mo Mo Mo Mo Mo Mo Mo Mo C C C C", + "atom_sequences_plusplus": "Mo Mo Mo Mo Mo Mo Mo Mo C C C C 4.75 5.24 6.08 90 90 90", + "crystal_text_llm": "4.8 5.2 6.1\n90 90 90\nMo\n0.25 0.08 0.12\nMo\n0.75 0.92 0.38\nMo\n0.25 0.58 0.38\nMo\n0.75 0.42 0.12\nMo\n0.25 0.58 0.88\nMo\n0.75 0.42 0.62\nMo\n0.25 0.08 0.62\nMo\n0.75 0.92 0.88\nC\n0.50 0.75 0.12\nC\n0.00 0.25 0.38\nC\n0.50 0.25 0.88\nC\n0.00 0.75 0.62", + "slices": "Mo Mo Mo Mo Mo Mo Mo Mo C C C C 0 9 o o o 0 8 o - o 0 10 o o - 1 8 o o o 1 11 + o o 1 9 + + o 2 9 o o o 2 11 o o o 2 8 o o o 3 10 o o - 3 8 o o o 3 9 + o o 4 11 o o o 4 10 o o o 4 8 o o + 5 10 o o o 5 9 + o o 5 11 + o o 6 11 o - o 6 9 o o o 6 10 o o o 7 8 o o + 7 10 o + o 7 11 + o o " + }, + { + "local_env": "Pnma\nO (4c) [B]=O\nO (4c) [B]O\nO (4c) [H].[B]=O\nNa (4c) [H].[H].[O][Na].[O].[O].[O].[O]\nH (4c) [OH]\nB (4c) [O]B([O])[O]\nNa (4c) [O][Na].[O].[O].[O].[OH].[OH]", + "composition": "B4H4Na8O12", + "cif_symmetrized": "data_Na2BHO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.68\n_cell_length_b 3.54\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Na2BHO3\n_chemical_formula_sum 'Na8 B4 H4 O12'\n_cell_volume 306.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.07 0.25 0.4 1.0\n Na Na1 4 0.17 0.25 0.05 1.0\n B B2 4 0.14 0.25 0.76 1.0\n H H3 4 0.1 0.75 0.23 1.0\n O O4 4 0.0 0.75 0.16 1.0\n O O5 4 0.13 0.25 0.62 1.0\n O O6 4 0.23 0.75 0.33 1.0\n", + "cif_p1": "data_Na2BHO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 8.68\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2BHO3\n_chemical_formula_sum 'Na8 B4 H4 O12'\n_cell_volume 306.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.57 0.9 1.0\n Na Na1 1 0.75 0.43 0.1 1.0\n Na Na2 1 0.75 0.83 0.05 1.0\n Na Na3 1 0.75 0.93 0.4 1.0\n Na Na4 1 0.75 0.33 0.45 1.0\n Na Na5 1 0.25 0.67 0.55 1.0\n Na Na6 1 0.25 0.17 0.95 1.0\n Na Na7 1 0.25 0.07 0.6 1.0\n B B8 1 0.25 0.64 0.26 1.0\n B B9 1 0.25 0.14 0.24 1.0\n B B10 1 0.75 0.36 0.74 1.0\n B B11 1 0.75 0.86 0.76 1.0\n H H12 1 0.25 0.4 0.27 1.0\n H H13 1 0.25 0.9 0.23 1.0\n H H14 1 0.75 0.1 0.77 1.0\n H H15 1 0.75 0.6 0.73 1.0\n O O16 1 0.75 0.5 0.66 1.0\n O O17 1 0.25 0.63 0.12 1.0\n O O18 1 0.25 0.5 0.34 1.0\n O O19 1 0.75 0.37 0.88 1.0\n O O20 1 0.25 0.77 0.33 1.0\n O O21 1 0.25 1.0 0.16 1.0\n O O22 1 0.75 0.23 0.67 1.0\n O O23 1 0.25 0.13 0.38 1.0\n O O24 1 0.75 0.73 0.83 1.0\n O O25 1 0.75 0.87 0.62 1.0\n O O26 1 0.75 0.0 0.84 1.0\n O O27 1 0.25 0.27 0.17 1.0\n", + "zmatrix": "Na\nNa 1 8.2\nNa 2 3.5 1 89\nNa 3 3.5 2 96 1 12\nNa 2 3.5 4 70 1 -17\nNa 4 3.2 1 26 5 55\nNa 1 3.5 5 74 6 152\nNa 5 3.2 7 38 1 -142\nB 6 2.9 2 27 3 50\nB 5 3.2 2 60 8 5\nB 5 2.9 1 27 7 -50\nB 6 3.2 1 60 4 -5\nH 9 2.0 10 6 2 -130\nH 9 2.3 4 46 3 -62\nH 11 2.3 8 46 7 62\nH 11 2.0 12 6 1 130\nO 16 1.0 11 42 6 -46\nO 9 1.4 13 90 2 47\nO 13 1.0 9 42 18 180\nO 11 1.4 17 119 16 0\nO 9 1.4 14 39 4 46\nO 14 1.0 3 77 21 178\nO 11 1.4 15 39 8 -46\nO 10 1.4 8 6 5 -42\nO 12 1.4 16 39 1 46\nO 12 1.4 4 6 25 0\nO 15 1.0 7 77 23 -178\nO 10 1.4 13 39 2 -46", + "mbid": "mb-log-kvrh-02700", + "atom_sequences": "Na Na Na Na Na Na Na Na B B B B H H H H O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na B B B B H H H H O O O O O O O O O O O O 3.54 8.68 9.96 90 90 90", + "crystal_text_llm": "3.5 8.7 10.0\n90 90 90\nNa\n0.25 0.57 0.90\nNa\n0.75 0.43 0.10\nNa\n0.75 0.83 0.05\nNa\n0.75 0.93 0.40\nNa\n0.75 0.33 0.45\nNa\n0.25 0.67 0.55\nNa\n0.25 0.17 0.95\nNa\n0.25 0.07 0.60\nB\n0.25 0.64 0.26\nB\n0.25 0.14 0.24\nB\n0.75 0.36 0.74\nB\n0.75 0.86 0.76\nH\n0.25 0.40 0.27\nH\n0.25 0.90 0.23\nH\n0.75 0.10 0.77\nH\n0.75 0.60 0.73\nO\n0.75 0.50 0.66\nO\n0.25 0.63 0.12\nO\n0.25 0.50 0.34\nO\n0.75 0.37 0.88\nO\n0.25 0.77 0.33\nO\n0.25 1.00 0.16\nO\n0.75 0.23 0.67\nO\n0.25 0.13 0.38\nO\n0.75 0.73 0.83\nO\n0.75 0.87 0.62\nO\n0.75 0.00 0.84\nO\n0.25 0.27 0.17", + "slices": "Na Na Na Na Na Na Na Na B B B B H H H H O O O O O O O O O O O O 0 19 - o o 0 19 o o o 0 24 - o o 0 24 o o o 0 15 - o o 0 15 o o o 0 17 o o + 1 27 o o o 1 27 + o o 1 12 o o o 1 12 + o o 1 17 o o o 1 17 + o o 1 19 o o - 2 17 o o o 2 17 + o o 2 21 o o o 2 21 + o o 2 13 o o o 2 13 + o o 2 24 o o - 2 26 o + - 2 11 o o - 3 20 o o o 3 20 + o o 3 13 o o o 3 13 + o o 3 23 o + o 3 23 + + o 3 25 o o o 4 23 o o o 4 23 + o o 4 18 o o o 4 18 + o o 4 12 o o o 4 12 + o o 4 22 o o o 4 16 o o o 4 10 o o o 5 16 - o o 5 16 o o o 5 15 - o o 5 15 o o o 5 25 - o o 5 25 o o o 5 18 o o o 5 8 o o o 5 20 o o o 6 26 - o o 6 26 o o o 6 14 - o o 6 14 o o o 6 19 - o o 6 19 o o o 6 9 o o + 6 21 o - + 6 27 o o + 7 25 - - o 7 25 o - o 7 22 - o o 7 22 o o o 7 14 - o o 7 14 o o o 7 23 o o o 8 17 o o o 8 18 o o o 8 20 o o o 9 21 o - o 9 23 o o o 9 27 o o o 10 22 o o o 10 16 o o o 10 19 o o o 11 24 o o o 11 25 o o o 11 26 o + o 12 18 o o o 12 27 o o o 13 21 o o o 13 20 o o o 14 26 o o o 14 22 o o o 15 16 o o o 15 24 o o o " + }, + { + "local_env": "P-62m\nSe (2e) [Se][Se]\nRb (3f) [Se][Se][Rb].[Rb][Se][Rb].[Rb][Se][Rb].[Se][Rb].[Se][Rb]\nRb (3g) [Se][Se][Rb].[Se][Se][Rb].[Rb][Se][Rb].[Rb][Se][Rb].[Rb]\nSe (4h) [Se][Se]", + "composition": "Rb6Se6", + "cif_symmetrized": "data_RbSe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 9.42\n_cell_length_b 9.42\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural RbSe\n_chemical_formula_sum 'Rb6 Se6'\n_cell_volume 489.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.31 0.5 1.0\n Rb Rb1 3 0.0 0.65 0.0 1.0\n Se Se2 4 0.33 0.67 0.31 1.0\n Se Se3 2 0.0 0.0 0.19 1.0\n", + "cif_p1": "data_RbSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.42\n_cell_length_b 9.42\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSe\n_chemical_formula_sum 'Rb6 Se6'\n_cell_volume 489.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb6 1 0.0 0.31 0.5 1.0\n Rb Rb7 1 0.69 0.69 0.5 1.0\n Rb Rb8 1 0.31 0.0 0.5 1.0\n Rb Rb9 1 0.0 0.65 0.0 1.0\n Rb Rb10 1 0.35 0.35 0.0 1.0\n Rb Rb11 1 0.65 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.31 1.0\n Se Se1 1 0.67 0.33 0.69 1.0\n Se Se2 1 0.33 0.67 0.69 1.0\n Se Se3 1 0.33 0.67 0.31 1.0\n Se Se4 1 0.0 0.0 0.81 1.0\n Se Se5 1 0.0 0.0 0.19 1.0\n", + "zmatrix": "Rb\nRb 1 5.6\nRb 1 5.1 2 63\nRb 1 4.5 2 88 3 -135\nRb 1 4.5 3 55 2 60\nRb 3 4.5 5 72 2 -102\nSe 2 3.5 3 36 5 -77\nSe 7 2.4 2 69 3 -59\nSe 1 3.5 2 36 4 -82\nSe 9 2.4 1 69 2 59\nSe 1 3.5 3 44 8 -106\nSe 5 3.5 1 51 3 56", + "mbid": "mb-log-kvrh-02705", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Se Se Se Se Se Se", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Se Se Se Se Se Se 9.42 9.42 6.37 90 90 120", + "crystal_text_llm": "9.4 9.4 6.4\n90 90 119\nRb\n0.00 0.31 0.50\nRb\n0.69 0.69 0.50\nRb\n0.31 0.00 0.50\nRb\n0.00 0.65 0.00\nRb\n0.35 0.35 0.00\nRb\n0.65 0.00 0.00\nSe\n0.67 0.33 0.31\nSe\n0.67 0.33 0.69\nSe\n0.33 0.67 0.69\nSe\n0.33 0.67 0.31\nSe\n0.00 0.00 0.81\nSe\n0.00 0.00 0.19", + "slices": "Rb Rb Rb Rb Rb Rb Se Se Se Se Se Se 0 6 - o o 0 7 - o o 0 11 o o o 0 10 o o o 0 9 o o o 0 8 o o o 1 9 o o o 1 8 o o o 1 6 o o o 1 7 o o o 1 11 + + o 1 10 + + o 2 11 o o o 2 10 o o o 2 9 o - o 2 8 o - o 2 6 o o o 2 7 o o o 3 7 - o - 3 6 - o o 3 10 o + - 3 11 o + o 3 8 o o - 3 9 o o o 4 10 o o - 4 11 o o o 4 8 o o - 4 9 o o o 4 7 o o - 4 6 o o o 5 8 o - - 5 9 o - o 5 7 o o - 5 6 o o o 5 10 + o - 5 11 + o o 6 7 o o o 8 9 o o o 10 11 o o + " + }, + { + "local_env": "C2/m\nSr (1a) [Ge][Sr][Ge].[Ge].[Ge].[Ge].[Ge]\nSr (2i) [Al]1[Ge][Ge]2[Ge][Al]([Sr]2)[Ge]2[Al][Ge]1[Sr]2.[Ge].[Ge]\nAl (2i) [Ge][Al]12([Ge])([Ge])[Sr][Ge]2[Sr]1\nGe (2i) [Sr]1[Ge][Ge@]23[Al]1[Sr][Ge]3[Sr]2.[Sr][Sr]\nGe (2i) [Sr][Sr][Al]1[Sr][Sr][Sr][Ge]1([Al])[Al]", + "composition": "Al2Ge4Sr3", + "cif_symmetrized": "data_Sr3(AlGe2)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.74\n_cell_length_b 4.22\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sr3(AlGe2)2\n_chemical_formula_sum 'Sr6 Al4 Ge8'\n_cell_volume 451.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.11 0.5 0.69 1.0\n Sr Sr1 2 0.0 0.0 0.0 1.0\n Al Al2 4 0.21 0.5 0.35 1.0\n Ge Ge3 4 0.11 0.0 0.39 1.0\n Ge Ge4 4 0.21 0.5 0.06 1.0\n", + "cif_p1": "data_Sr3(AlGe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 6.71\n_cell_length_c 8.96\n_cell_angle_alpha 109.12\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(AlGe2)2\n_chemical_formula_sum 'Sr3 Al2 Ge4'\n_cell_volume 225.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.39 0.79 0.31 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n Sr Sr2 1 0.61 0.21 0.69 1.0\n Al Al3 1 0.29 0.59 0.65 1.0\n Al Al4 1 0.71 0.41 0.35 1.0\n Ge Ge5 1 0.29 0.58 0.94 1.0\n Ge Ge6 1 0.71 0.42 0.06 1.0\n Ge Ge7 1 0.11 0.21 0.39 1.0\n Ge Ge8 1 0.89 0.79 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 4.8\nSr 1 6.1 2 68\nAl 3 3.3 1 30 2 -124\nAl 4 3.3 1 56 3 0\nGe 4 2.7 3 68 5 -166\nGe 5 2.7 2 57 1 -68\nGe 5 2.5 4 53 2 -24\nGe 4 2.5 5 53 1 -80", + "mbid": "mb-log-kvrh-02745", + "atom_sequences": "Sr Sr Sr Al Al Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sr Sr Sr Al Al Ge Ge Ge Ge 4.22 6.71 8.96 109 90 108", + "crystal_text_llm": "4.2 6.7 9.0\n109 90 108\nSr\n0.39 0.79 0.31\nSr\n0.00 0.00 0.00\nSr\n0.61 0.21 0.69\nAl\n0.29 0.59 0.65\nAl\n0.71 0.41 0.35\nGe\n0.29 0.58 0.94\nGe\n0.71 0.42 0.06\nGe\n0.11 0.21 0.39\nGe\n0.89 0.79 0.61", + "slices": "Sr Sr Sr Al Al Ge Ge Ge Ge 0 6 - o o 0 6 o o o 0 8 - o o 0 8 o o o 0 4 - o o 0 4 o o o 0 4 o + o 0 7 o + o 0 7 o o o 0 7 + + o 0 5 o o - 0 3 o o o 0 2 o + o 0 1 + + o 0 1 o + o 1 8 - - - 1 3 - - - 1 3 o - - 1 5 - - - 1 5 o o - 1 5 o - - 1 6 - o o 1 6 - - o 1 6 o o o 1 2 - o - 1 2 o o - 1 4 - o o 1 4 o o o 1 7 o o o 2 8 - - o 2 8 o o o 2 8 o - o 2 7 o o o 2 7 + o o 2 4 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 5 o o o 2 5 + o o 2 6 o o + 3 5 o o o 3 8 - o o 3 8 o o o 3 7 o o o 4 7 o o o 4 7 + o o 4 8 o o o 4 6 o o o 5 6 - o + 5 6 o o + " + }, + { + "local_env": "P6/mmm\nK (1a) [K][In]1=[In][In]=[In][In]=[In]1.[K][In]1=[In][In]=[In]([In]=[In]1)[K]\nCo (2c) [In][In]([Co]12([In])([In])[In]3[In]1[In][In]23)[In]\nIn (3f) [In]1[In][Co]234[In]5[Co]1([In][In]3)([In][In]2)[In][In]45\nIn (6m) [K][In]1[In]2[In]3[Co]452[In]2[In]1[Co]132[In]5[In]1[In][In]4.[K]", + "composition": "Co2In9K", + "cif_symmetrized": "data_KIn9Co2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 8.86\n_cell_length_b 8.86\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural KIn9Co2\n_chemical_formula_sum 'K1 In9 Co2'\n_cell_volume 292.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 6 0.21 0.42 0.5 1.0\n In In2 3 0.0 0.5 0.0 1.0\n Co Co3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_KIn9Co2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.86\n_cell_length_b 8.86\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn9Co2\n_chemical_formula_sum 'K1 In9 Co2'\n_cell_volume 292.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.79 0.58 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n In In3 1 0.5 0.0 0.0 1.0\n In In4 1 0.42 0.21 0.5 1.0\n In In5 1 0.21 0.42 0.5 1.0\n In In6 1 0.21 0.79 0.5 1.0\n In In7 1 0.58 0.79 0.5 1.0\n In In8 1 0.0 0.5 0.0 1.0\n In In9 1 0.79 0.21 0.5 1.0\n Co Co10 1 0.67 0.33 0.0 1.0\n Co Co11 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "K\nIn 1 6.6\nIn 2 3.1 1 35\nIn 3 4.4 1 60 2 53\nIn 4 3.1 3 45 2 62\nIn 3 3.1 5 61 1 69\nIn 6 3.3 3 100 5 156\nIn 3 3.1 2 61 6 56\nIn 7 3.1 6 58 1 0\nIn 4 3.1 2 41 5 -106\nCo 4 2.6 3 30 2 -44\nCo 3 2.6 9 30 6 -106", + "mbid": "mb-log-kvrh-02755", + "atom_sequences": "K In In In In In In In In In Co Co", + "atom_sequences_plusplus": "K In In In In In In In In In Co Co 8.86 8.86 4.3 90 90 120", + "crystal_text_llm": "8.9 8.9 4.3\n90 90 120\nK\n0.00 0.00 0.00\nIn\n0.79 0.58 0.50\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.00\nIn\n0.42 0.21 0.50\nIn\n0.21 0.42 0.50\nIn\n0.21 0.79 0.50\nIn\n0.58 0.79 0.50\nIn\n0.00 0.50 0.00\nIn\n0.79 0.21 0.50\nCo\n0.67 0.33 0.00\nCo\n0.33 0.67 0.00", + "slices": "K In In In In In In In In In Co Co 0 7 - - - 0 7 - - o 0 2 - - o 0 2 o o o 0 5 o o - 0 5 o o o 0 9 - o - 0 9 - o o 0 8 o o o 0 8 o - o 0 3 - o o 0 3 o o o 0 6 o - - 0 6 o - o 0 1 - - - 0 1 - - o 0 4 o o - 0 4 o o o 0 0 o o + 1 10 o o o 1 10 o o + 1 2 o o o 1 2 o o + 1 4 o o o 1 7 o o o 1 8 + o o 1 8 + o + 1 9 o o o 1 6 + o o 2 5 o o - 2 5 o o o 2 7 o o - 2 7 o o o 2 11 o o o 2 4 o o - 2 4 o o o 2 10 o o o 3 6 o - - 3 6 o - o 3 4 o o - 3 4 o o o 3 7 o - - 3 7 o - o 3 11 o - o 3 9 o o - 3 9 o o o 3 10 o o o 4 6 o - o 4 5 o o o 4 10 o o o 4 10 o o + 4 9 o o o 5 9 - o o 5 8 o o o 5 8 o o + 5 6 o o o 5 11 o o o 5 11 o o + 5 7 o o o 6 8 o o o 6 8 o o + 6 11 o o o 6 11 o o + 6 7 o o o 7 11 o o o 7 11 o o + 7 9 o + o 8 9 - o - 8 9 - o o 8 10 - o o 8 11 o o o 9 10 o o o 9 10 o o + " + }, + { + "local_env": "P2_1/c\nCa (2a) [Au]1[Ca][Au@]23[Ca][Au][Ca][Au@@]4([Ca]1)[Ca][Au]([Ca]3)[Ca][Au]([Ca]2)[Ca]4\nCa (4e) [Au][Au][Ca][Au]1[Ca][Au][Ca][Au]2[Ca][Au]([Ca]1)[Au][Ca]2\nCa (4e) [Ca]1=[Au][Au][Ca]=[Au]1.[Au][Ca][Au]1[Ca][Au]1\nAu (4e) [Ca][Au]123([Ca][Ca]1)[Ca][Au]3([Ca]2)([Ca])[Ca].[Ca]\nAu (4e) [Ca][Ca][Au]12([Ca])([Ca])[Ca][Au]2([Ca]1)([Ca])[Ca]", + "composition": "Au8Ca10", + "cif_symmetrized": "data_Ca5Au4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 8.1\n_cell_length_b 8.13\n_cell_length_c 7.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ca5Au4\n_chemical_formula_sum 'Ca10 Au8'\n_cell_volume 485.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.26 0.17 0.75 1.0\n Ca Ca1 4 0.31 0.68 0.93 1.0\n Ca Ca2 2 0.0 0.0 0.0 1.0\n Au Au3 4 0.01 0.63 0.13 1.0\n Au Au4 4 0.42 0.03 0.14 1.0\n", + "cif_p1": "data_Ca5Au4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.81\n_cell_length_b 8.13\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Au4\n_chemical_formula_sum 'Ca10 Au8'\n_cell_volume 485.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.07 0.32 0.69 1.0\n Ca Ca1 1 0.57 0.18 0.69 1.0\n Ca Ca2 1 0.43 0.82 0.31 1.0\n Ca Ca3 1 0.25 0.33 0.26 1.0\n Ca Ca4 1 0.0 0.0 0.0 1.0\n Ca Ca5 1 0.93 0.68 0.31 1.0\n Ca Ca6 1 0.25 0.83 0.74 1.0\n Ca Ca7 1 0.75 0.17 0.26 1.0\n Ca Ca8 1 0.75 0.67 0.74 1.0\n Ca Ca9 1 0.5 0.5 0.0 1.0\n Au Au10 1 0.63 0.87 0.01 1.0\n Au Au11 1 0.86 0.97 0.58 1.0\n Au Au12 1 0.37 0.13 0.99 1.0\n Au Au13 1 0.36 0.53 0.58 1.0\n Au Au14 1 0.87 0.37 0.99 1.0\n Au Au15 1 0.64 0.47 0.42 1.0\n Au Au16 1 0.14 0.03 0.42 1.0\n Au Au17 1 0.13 0.63 0.01 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 2 6.0 1 75\nCa 2 3.8 3 44 1 69\nCa 4 3.6 1 101 2 108\nCa 3 4.1 4 91 2 65\nCa 3 4.2 1 43 4 179\nCa 4 4.1 2 65 6 48\nCa 3 3.8 7 61 2 -48\nCa 4 3.5 8 55 6 48\nAu 6 3.1 10 53 3 -64\nAu 9 3.0 6 53 3 -75\nAu 1 3.1 2 52 4 169\nAu 4 3.0 7 19 9 36\nAu 9 3.1 2 48 13 68\nAu 9 3.0 8 19 14 -46\nAu 4 3.0 5 58 1 32\nAu 4 3.1 10 55 3 59", + "mbid": "mb-log-kvrh-02756", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au Au Au Au Au 7.81 8.13 8.1 90 109 90", + "crystal_text_llm": "7.8 8.1 8.1\n90 109 90\nCa\n0.07 0.32 0.69\nCa\n0.57 0.18 0.69\nCa\n0.43 0.82 0.31\nCa\n0.25 0.33 0.26\nCa\n0.00 0.00 0.00\nCa\n0.93 0.68 0.31\nCa\n0.25 0.83 0.74\nCa\n0.75 0.17 0.26\nCa\n0.75 0.67 0.74\nCa\n0.50 0.50 0.00\nAu\n0.63 0.87 0.01\nAu\n0.86 0.97 0.58\nAu\n0.37 0.13 0.99\nAu\n0.36 0.53 0.58\nAu\n0.87 0.37 0.99\nAu\n0.64 0.47 0.42\nAu\n0.14 0.03 0.42\nAu\n0.13 0.63 0.01", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au Au Au Au Au 0 7 - o o 0 11 - - o 0 4 o o + 0 15 - o o 0 14 - o o 0 8 - o o 0 16 o o o 0 12 o o o 0 13 o o o 0 17 o o + 0 9 o o + 1 16 o o o 1 12 o o o 1 6 o - o 1 13 o o o 1 3 o o o 1 9 o o + 1 11 o - o 1 4 + o + 1 10 o - + 1 15 o o o 1 14 o o o 2 17 o o o 2 13 o o o 2 4 o + o 2 12 o + - 2 16 o + o 2 9 o o o 2 15 o o o 2 8 o o o 2 7 o + o 2 10 o o o 2 11 o o o 3 4 o o o 3 16 o o o 3 17 o o o 3 14 - o - 3 12 o o - 3 9 o o o 3 15 o o o 3 13 o o o 3 5 - o o 4 11 - - - 4 8 - - - 4 10 - - o 4 5 - - o 4 7 - o o 4 14 - o - 4 17 o - o 4 6 o - - 4 12 o o - 4 16 o o o 5 14 o o - 5 9 o o o 5 15 o o o 5 10 o o o 5 11 o o o 5 17 + o o 5 13 + o o 5 16 + + o 5 6 + o o 6 17 o o + 6 16 o + o 6 11 - o o 6 13 o o o 6 9 o o + 6 12 o + o 6 10 o o + 7 12 o o - 7 10 o - o 7 9 o o o 7 15 o o o 7 16 + o o 7 11 o - o 7 14 o o - 8 15 o o o 8 13 o o o 8 9 o o + 8 10 o o + 8 17 + o + 8 14 o o o 8 11 o o o 9 12 o o - 9 13 o o - 9 17 o o o 9 14 o o - 9 15 o o o 9 10 o o o 10 12 o + - 11 16 + + o 13 15 o o o 14 17 + o + " + }, + { + "local_env": "I4/mcm\nZn (2a) [Ca]1[Ca][Zn]231([Ca][Ca]3)[Ca][Ca]2.[Ca][Ca][Ca][Ca]\nCa (2c) [Ca]1[Zn]23[Ca][Zn]451[Ca][Zn]1([Ca]4)[Ca][Zn]([Ca]2)([Ca]3)([Ca]5)[Ca]1.[Zn].[Zn]\nZn (4h) [Ca][Zn]123([Ca])[Ca][Zn]3([Ca]1)([Ca]2)[Ca].[Ca].[Ca]\nCa (8l) [Zn]1[Ca][Zn@]23[Zn@]([Ca]1)([Ca]2)[Ca]3.[Ca]1[Zn][Ca][Ca][Zn]1", + "composition": "Ca10Zn6", + "cif_symmetrized": "data_Ca5Zn3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 15.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ca5Zn3\n_chemical_formula_sum 'Ca20 Zn12'\n_cell_volume 953.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 16 0.17 0.33 0.65 1.0\n Ca Ca1 4 0.0 0.0 0.0 1.0\n Zn Zn2 8 0.12 0.38 0.0 1.0\n Zn Zn3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ca5Zn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 9.47\n_cell_angle_alpha 114.64\n_cell_angle_beta 114.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Zn3\n_chemical_formula_sum 'Ca10 Zn6'\n_cell_volume 476.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.0 1.0\n Ca Ca2 1 0.32 0.82 0.29 1.0\n Ca Ca3 1 0.48 0.32 0.29 1.0\n Ca Ca4 1 0.82 0.98 0.29 1.0\n Ca Ca5 1 0.52 0.68 0.71 1.0\n Ca Ca6 1 0.18 0.02 0.71 1.0\n Ca Ca7 1 0.02 0.52 0.71 1.0\n Ca Ca8 1 0.68 0.18 0.71 1.0\n Ca Ca9 1 0.98 0.48 0.29 1.0\n Zn Zn10 1 0.25 0.25 0.5 1.0\n Zn Zn11 1 0.75 0.75 0.5 1.0\n Zn Zn12 1 0.38 0.88 0.0 1.0\n Zn Zn13 1 0.12 0.38 0.0 1.0\n Zn Zn14 1 0.88 0.62 0.0 1.0\n Zn Zn15 1 0.62 0.12 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 5.6\nCa 2 3.7 1 76\nCa 2 3.7 1 41 3 73\nCa 2 3.7 3 68 4 -117\nCa 4 3.6 3 64 2 152\nCa 6 5.9 1 62 4 -121\nCa 6 4.1 7 45 4 118\nCa 4 4.1 7 39 6 79\nCa 2 3.7 4 68 5 59\nZn 4 3.3 7 15 6 -57\nZn 5 3.3 6 15 4 -57\nZn 2 3.2 5 55 3 63\nZn 1 3.2 2 28 3 39\nZn 2 3.2 10 55 5 63\nZn 2 3.2 4 55 10 63", + "mbid": "mb-log-kvrh-02789", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Zn Zn Zn Zn Zn Zn 7.9 7.9 9.47 114 114 90", + "crystal_text_llm": "7.9 7.9 9.5\n114 114 90\nCa\n0.00 0.00 0.00\nCa\n0.50 0.50 0.00\nCa\n0.32 0.82 0.29\nCa\n0.48 0.32 0.29\nCa\n0.82 0.98 0.29\nCa\n0.52 0.68 0.71\nCa\n0.18 0.02 0.71\nCa\n0.02 0.52 0.71\nCa\n0.68 0.18 0.71\nCa\n0.98 0.48 0.29\nZn\n0.25 0.25 0.50\nZn\n0.75 0.75 0.50\nZn\n0.38 0.88 0.00\nZn\n0.12 0.38 0.00\nZn\n0.88 0.62 0.00\nZn\n0.62 0.12 0.00", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Zn Zn Zn Zn Zn Zn 0 11 - - - 0 5 - - - 0 14 - - o 0 4 - - o 0 8 - o - 0 15 - o o 0 9 - o o 0 12 o - o 0 7 o - - 0 2 o - o 0 13 o o o 0 6 o o - 0 10 o o o 0 3 o o o 1 10 o o - 1 6 o o - 1 13 o o o 1 12 o o o 1 7 o o - 1 5 o o - 1 2 o o o 1 8 o o - 1 15 o o o 1 9 o o o 1 3 o o o 1 14 o o o 1 11 o o o 1 4 o o o 2 13 o o o 2 14 - o o 2 9 - o o 2 10 o + o 2 11 o o o 2 12 o o o 2 8 o + o 3 12 o - o 3 10 o o o 3 13 o o o 3 5 o o o 3 15 o o o 3 4 o - o 3 11 o o o 4 12 o o o 4 11 o o o 4 15 o + o 4 14 o o o 4 10 + + o 4 6 + + o 5 10 o o o 5 6 o + o 5 12 o o + 5 14 o o + 5 11 o o o 5 15 o + + 6 11 - - o 6 13 o o + 6 12 o - + 6 10 o o o 6 15 o o + 7 9 - o o 7 8 - o o 7 11 - o o 7 14 - o + 7 10 o o o 7 13 o o + 7 12 o o + 8 15 o o + 8 10 o o o 8 11 o - o 8 13 + o + 8 14 o o + 9 15 o o o 9 14 o o o 9 11 o o o 9 13 + o o 9 10 + o o 12 15 o + o 13 14 - o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[Ru]234[Ge]5[Ru@@]64[Ru@@]47[Ru@@]83[Ge]2[Ge]2[Ru@@]39[Ru]%101([Ge]([Ru@]1%10[Ge]5[Ru@@]291)[Ge]67)[Ge]3[Ge]48\nRu (2d) [Ca][Ru]12([Ca])([Ge][Ca][Ge]1)[Ge][Ca][Ge]2\nGe (2e) [Ca]1[Ru]234[Ru]561[Ge]14[Ru]43([Ca]2)[Ru]61([Ca]5)[Ca]4.[Ge]", + "composition": "CaGe2Ru2", + "cif_symmetrized": "data_Ca(GeRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(GeRu)2\n_chemical_formula_sum 'Ca2 Ge4 Ru4'\n_cell_volume 185.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ca(GeRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 5.87\n_cell_angle_alpha 111.44\n_cell_angle_beta 111.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(GeRu)2\n_chemical_formula_sum 'Ca1 Ge2 Ru2'\n_cell_volume 92.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.37 0.37 0.73 1.0\n Ge Ge2 1 0.63 0.63 0.27 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ca\nGe 1 3.7\nGe 1 3.3 2 66\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 -180", + "mbid": "mb-log-kvrh-02798", + "atom_sequences": "Ca Ge Ge Ru Ru", + "atom_sequences_plusplus": "Ca Ge Ge Ru Ru 4.29 4.29 5.87 111 111 90", + "crystal_text_llm": "4.3 4.3 5.9\n111 111 89\nCa\n0.00 0.00 0.00\nGe\n0.37 0.37 0.73\nGe\n0.63 0.63 0.27\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Ca Ge Ge Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pnma\nSi (4c) [Nb@@]123[Pt]456[Nb]781[Pt]193[Si]3%1068[Pt]624[Nb@@]21[Pt]1%106[Nb]573[Nb@@]921\nNb (4c) [Pt]12[Nb@]34[Si]562[Nb]2789[Si@]%101[Pt]1[Si@]42[Pt@@]23[Nb@]35[Pt@]67[Si@@]49[Pt@]%101[Pt]4[Si@@]823\nPt (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Pt]5%1343[Si]321[Pt]8%105[Nb]%11%123[Pt]796%13", + "composition": "Nb4Pt4Si4", + "cif_symmetrized": "data_NbSiPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.49\n_cell_length_b 3.86\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbSiPt\n_chemical_formula_sum 'Nb4 Si4 Pt4'\n_cell_volume 185.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.25 0.83 1.0\n Si Si1 4 0.23 0.75 0.63 1.0\n Pt Pt2 4 0.15 0.25 0.43 1.0\n", + "cif_p1": "data_NbSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.49\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiPt\n_chemical_formula_sum 'Nb4 Si4 Pt4'\n_cell_volume 185.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.47 0.67 1.0\n Nb Nb5 1 0.25 0.03 0.17 1.0\n Nb Nb6 1 0.75 0.97 0.83 1.0\n Nb Nb7 1 0.25 0.53 0.33 1.0\n Si Si0 1 0.25 0.27 0.87 1.0\n Si Si1 1 0.25 0.77 0.63 1.0\n Si Si2 1 0.75 0.73 0.13 1.0\n Si Si3 1 0.75 0.23 0.37 1.0\n Pt Pt8 1 0.25 0.65 0.93 1.0\n Pt Pt9 1 0.25 0.15 0.57 1.0\n Pt Pt10 1 0.75 0.85 0.43 1.0\n Pt Pt11 1 0.75 0.35 0.07 1.0\n", + "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.5 2 143\nNb 1 3.1 2 42 3 0\nSi 1 2.8 4 94 3 105\nSi 4 2.7 1 55 3 -24\nSi 4 2.8 6 100 1 -88\nSi 1 2.7 4 55 2 24\nPt 6 2.4 5 42 3 -44\nPt 5 2.4 8 31 1 155\nPt 7 2.4 6 31 4 -155\nPt 8 2.4 7 42 2 44", + "mbid": "mb-log-kvrh-02824", + "atom_sequences": "Nb Nb Nb Nb Si Si Si Si Pt Pt Pt Pt", + "atom_sequences_plusplus": "Nb Nb Nb Nb Si Si Si Si Pt Pt Pt Pt 3.86 6.49 7.43 90 90 90", + "crystal_text_llm": "3.9 6.5 7.4\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nSi\n0.25 0.27 0.87\nSi\n0.25 0.77 0.63\nSi\n0.75 0.73 0.13\nSi\n0.75 0.23 0.37\nPt\n0.25 0.65 0.93\nPt\n0.25 0.15 0.57\nPt\n0.75 0.85 0.43\nPt\n0.75 0.35 0.07", + "slices": "Nb Nb Nb Nb Si Si Si Si Pt Pt Pt Pt 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 8 o o o 0 8 + o o 0 7 o o o 0 11 o o + 0 10 o o o 1 6 - - o 1 6 o - o 1 2 - - - 1 2 o - - 1 10 - - o 1 10 o - o 1 11 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 8 o - - 1 4 o o - 1 9 o o o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 9 o + o 2 9 + + o 2 4 o + o 2 4 + + o 2 10 o o o 2 6 o o + 2 11 o + + 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 9 o o o 3 8 o o - 3 5 o o o 4 11 - o + 4 11 o o + 4 9 o o o 4 8 o o o 5 10 - o o 5 10 o o o 5 8 o o o 5 9 o + o 6 8 o o - 6 8 + o - 6 11 o o o 6 10 o o o 7 9 o o o 7 9 + o o 7 10 o - o 7 11 o o o 8 11 - o + 8 11 o o + 9 10 - - o 9 10 o - o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Al]12345[Al]6789[Al]%10%11%121[Ru]1%1326[Al]26%14%15[Sc]%16%178[Sc]857[Sc]573[Sc]34%10[Sc]%126([Sc]9%112%16)[Al]%13%1573[Al]1%14%1785\nSc (4f) [Sc]12345[Al]678[Al]9%101[Al]1%112[Al]2%123[Al]3%134[Al]456[Ru]56%148[Sc]8%1579[Ru]79%101[Sc]1%10%112[Ru]2%11%123[Sc]3%1345[Al]456%15[Al]6871[Sc]%14924[Al]%10%11356\nAl (6h) [Al]12345[Ru]6789[Al]%10%11%122[Ru]2%13%141[Al]136%10[Sc]367[Al]7%10%155[Al]5%16%174[Sc]8%11([Sc]9375)[Sc]%12%13%16[Sc]%14%15%17[Sc]216%10", + "composition": "Al6Ru2Sc4", + "cif_symmetrized": "data_Sc2Al3Ru\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 8.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc2Al3Ru\n_chemical_formula_sum 'Sc4 Al6 Ru2'\n_cell_volume 208.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.06 1.0\n Al Al1 6 0.17 0.33 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc2Al3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 8.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Al3Ru\n_chemical_formula_sum 'Sc4 Al6 Ru2'\n_cell_volume 208.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.06 1.0\n Sc Sc1 1 0.67 0.33 0.56 1.0\n Sc Sc2 1 0.33 0.67 0.44 1.0\n Sc Sc3 1 0.67 0.33 0.94 1.0\n Al Al4 1 0.83 0.67 0.25 1.0\n Al Al5 1 0.17 0.83 0.75 1.0\n Al Al6 1 0.67 0.83 0.75 1.0\n Al Al7 1 0.33 0.17 0.25 1.0\n Al Al8 1 0.83 0.17 0.25 1.0\n Al Al9 1 0.17 0.33 0.75 1.0\n Ru Ru10 1 0.0 0.0 0.5 1.0\n Ru Ru11 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 5.3\nSc 2 3.2 1 37\nSc 2 3.3 3 107 1 180\nAl 2 3.0 3 60 1 31\nAl 3 3.0 2 103 4 0\nAl 6 2.7 3 64 2 34\nAl 5 2.7 2 64 1 -38\nAl 8 2.7 5 60 2 -74\nAl 7 2.7 6 60 3 -74\nRu 8 2.6 10 30 2 130\nRu 8 2.6 1 64 11 100", + "mbid": "mb-log-kvrh-02832", + "atom_sequences": "Sc Sc Sc Sc Al Al Al Al Al Al Ru Ru", + "atom_sequences_plusplus": "Sc Sc Sc Sc Al Al Al Al Al Al Ru Ru 5.3 5.3 8.55 90 90 120", + "crystal_text_llm": "5.3 5.3 8.6\n90 90 120\nSc\n0.33 0.67 0.06\nSc\n0.67 0.33 0.56\nSc\n0.33 0.67 0.44\nSc\n0.67 0.33 0.94\nAl\n0.83 0.67 0.25\nAl\n0.17 0.83 0.75\nAl\n0.67 0.83 0.75\nAl\n0.33 0.17 0.25\nAl\n0.83 0.17 0.25\nAl\n0.17 0.33 0.75\nRu\n0.00 0.00 0.50\nRu\n0.00 0.00 0.00", + "slices": "Sc Sc Sc Sc Al Al Al Al Al Al Ru Ru 0 3 - o - 0 3 o + - 0 3 o o - 0 8 - o o 0 8 o + o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o - 0 7 o + o 0 7 o o o 0 4 - o o 0 4 o o o 0 9 o o - 0 6 o o - 0 2 o o o 1 10 o o o 1 10 + + o 1 10 + o o 1 7 o o o 1 9 o o o 1 9 + o o 1 5 o - o 1 5 + o o 1 4 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 6 o o o 1 6 o - o 1 8 o o o 1 3 o o o 2 8 - o o 2 8 o + o 2 7 o + o 2 7 o o o 2 4 - o o 2 4 o o o 2 10 o + o 2 10 o o o 2 10 + + o 2 5 o o o 2 9 o o o 2 6 o o o 3 9 o o o 3 9 + o o 3 5 o - o 3 5 + o o 3 11 o o + 3 11 + + + 3 11 + o + 3 7 o o + 3 6 o o o 3 6 o - o 3 4 o o + 3 8 o o + 4 7 o o o 4 7 + + o 4 11 + + o 4 10 + + o 4 8 o + o 4 8 o o o 5 10 o + o 5 11 o + + 5 9 o + o 5 9 o o o 5 6 - o o 5 6 o o o 6 9 o o o 6 9 + + o 6 10 + + o 6 11 + + + 7 11 o o o 7 10 o o o 7 8 - o o 7 8 o o o 8 11 + o o 8 10 + o o 9 10 o o o 9 11 o o + " + }, + { + "local_env": "P-3m1\nTi (1a) F[Ti](F)(F)(F)(F)F\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Ti](F)F", + "composition": "F6K2Ti", + "cif_symmetrized": "data_K2TiF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural K2TiF6\n_chemical_formula_sum 'K2 Ti1 F6'\n_cell_volume 139.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 0.69 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n F F2 6 0.16 0.31 0.22 1.0\n", + "cif_p1": "data_K2TiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2TiF6\n_chemical_formula_sum 'K2 Ti1 F6'\n_cell_volume 139.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.33 0.67 0.69 1.0\n K K7 1 0.67 0.33 0.31 1.0\n Ti Ti8 1 0.0 0.0 0.0 1.0\n F F0 1 0.31 0.16 0.78 1.0\n F F1 1 0.84 0.16 0.78 1.0\n F F2 1 0.84 0.69 0.78 1.0\n F F3 1 0.16 0.31 0.22 1.0\n F F4 1 0.69 0.84 0.22 1.0\n F F5 1 0.16 0.84 0.22 1.0\n", + "zmatrix": "K\nK 1 3.8\nTi 2 3.7 1 78\nF 2 2.9 1 49 3 -80\nF 2 2.9 4 65 1 130\nF 2 2.9 1 49 5 -45\nF 3 1.9 1 10 2 -87\nF 1 2.9 2 49 6 89\nF 1 2.9 8 65 7 -73", + "mbid": "mb-log-kvrh-02842", + "atom_sequences": "K K Ti F F F F F F", + "atom_sequences_plusplus": "K K Ti F F F F F F 5.83 5.83 4.76 90 90 120", + "crystal_text_llm": "5.8 5.8 4.8\n90 90 120\nK\n0.33 0.67 0.69\nK\n0.67 0.33 0.31\nTi\n0.00 0.00 0.00\nF\n0.31 0.16 0.78\nF\n0.84 0.16 0.78\nF\n0.84 0.69 0.78\nF\n0.16 0.31 0.22\nF\n0.69 0.84 0.22\nF\n0.16 0.84 0.22", + "slices": "K K Ti F F F F F F 0 4 - o o 0 4 o + o 0 8 o o o 0 8 o o + 0 3 o + o 0 3 o o o 0 5 - o o 0 5 o o o 0 6 o o o 0 6 o o + 0 7 o o o 0 7 o o + 1 6 o o o 1 6 + o o 1 3 o o - 1 3 o o o 1 8 o - o 1 8 + o o 1 7 o o o 1 7 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 7 - - o 2 4 - o - 2 5 - - - 2 8 o - o 2 3 o o - 2 6 o o o " + }, + { + "local_env": "P6_3/mmc\nBe (2a) [Be][Be][Be][Be][Be][Be][Be][W]1[W][W][W][W][W]1\nW (4f) [Be]1[Be][Be]1.[Be]1[Be][Be][Be][Be][Be][Be][Be][Be]1.[W].[W].[W].[W].[W]\nBe (6h) [Be]1[Be][Be]1.[Be]1[Be][Be][Be]1.[W]1[W][W][W][W][W]1", + "composition": "Be8W4", + "cif_symmetrized": "data_Be2W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Be2W\n_chemical_formula_sum 'Be8 W4'\n_cell_volume 126.35\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 6 0.17 0.34 0.75 1.0\n Be Be1 2 0.0 0.0 0.0 1.0\n W W2 4 0.33 0.67 0.06 1.0\n", + "cif_p1": "data_Be2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2W\n_chemical_formula_sum 'Be8 W4'\n_cell_volume 126.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.5 1.0\n Be Be1 1 0.0 0.0 0.0 1.0\n Be Be2 1 0.17 0.34 0.75 1.0\n Be Be3 1 0.17 0.83 0.75 1.0\n Be Be4 1 0.66 0.83 0.75 1.0\n Be Be5 1 0.83 0.66 0.25 1.0\n Be Be6 1 0.83 0.17 0.25 1.0\n Be Be7 1 0.34 0.17 0.25 1.0\n W W8 1 0.67 0.33 0.56 1.0\n W W9 1 0.33 0.67 0.44 1.0\n W W10 1 0.33 0.67 0.06 1.0\n W W11 1 0.67 0.33 0.94 1.0\n", + "zmatrix": "Be\nBe 1 3.7\nBe 1 2.3 2 144\nBe 3 2.2 1 120 2 35\nBe 4 2.2 3 60 1 -110\nBe 1 3.9 2 62 5 -22\nBe 6 2.2 1 74 2 -81\nBe 7 2.2 6 60 1 30\nW 1 2.6 7 43 6 -71\nW 1 2.6 4 43 3 -129\nW 2 2.6 6 43 8 130\nW 5 2.6 3 65 9 -71", + "mbid": "mb-log-kvrh-02847", + "atom_sequences": "Be Be Be Be Be Be Be Be W W W W", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be W W W W 4.46 4.46 7.33 90 90 120", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 119\nBe\n0.00 0.00 0.50\nBe\n0.00 0.00 0.00\nBe\n0.17 0.34 0.75\nBe\n0.17 0.83 0.75\nBe\n0.66 0.83 0.75\nBe\n0.83 0.66 0.25\nBe\n0.83 0.17 0.25\nBe\n0.34 0.17 0.25\nW\n0.67 0.33 0.56\nW\n0.33 0.67 0.44\nW\n0.33 0.67 0.06\nW\n0.67 0.33 0.94", + "slices": "Be Be Be Be Be Be Be Be W W W W 0 9 - - o 0 9 o - o 0 9 o o o 0 5 - - o 0 8 - - o 0 8 - o o 0 8 o o o 0 4 - - o 0 6 - o o 0 3 o - o 0 7 o o o 0 2 o o o 1 11 - - - 1 11 - o - 1 11 o o - 1 4 - - - 1 10 - - o 1 10 o - o 1 10 o o o 1 5 - - o 1 6 - o o 1 3 o - - 1 2 o o - 1 7 o o o 2 8 - o o 2 8 o o o 2 11 - o o 2 11 o o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o - o 2 9 o o o 2 10 o o + 3 8 - o o 3 8 o + o 3 11 - o o 3 11 o + o 3 4 - o o 3 4 o o o 3 9 o o o 3 10 o o + 4 9 o o o 4 10 o o + 4 8 o + o 4 8 o o o 4 11 o + o 4 11 o o o 5 11 o o - 5 8 o o o 5 7 o o o 5 7 + + o 5 10 o o o 5 10 + o o 5 6 o + o 5 6 o o o 5 9 o o o 5 9 + o o 6 10 o - o 6 10 + o o 6 7 o o o 6 7 + o o 6 9 o - o 6 9 + o o 6 11 o o - 6 8 o o o 7 10 o o o 7 10 o - o 7 9 o o o 7 9 o - o 7 11 o o - 7 8 o o o 8 9 o - o 8 9 o o o 8 9 + o o 8 11 o o o 9 10 o o o 10 11 - o - 10 11 o o - 10 11 o + - " + }, + { + "local_env": "Cmcm\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nCr (2c) [O][Cr]([O])([O])[O]\nO (4f) [Mg]O[Cr]\nO (4g) [Mg]O[Cr].[Mg]", + "composition": "Cr2Mg2O8", + "cif_symmetrized": "data_MgCrO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.55\n_cell_length_b 8.48\n_cell_length_c 6.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural MgCrO4\n_chemical_formula_sum 'Mg4 Cr4 O16'\n_cell_volume 305.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Cr Cr1 4 0.0 0.36 0.25 1.0\n O O2 8 0.0 0.24 0.05 1.0\n O O3 8 0.25 0.03 0.75 1.0\n", + "cif_p1": "data_MgCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 6.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCrO4\n_chemical_formula_sum 'Mg2 Cr2 O8'\n_cell_volume 152.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.0 0.0 0.0 1.0\n Mg Mg9 1 0.0 0.0 0.5 1.0\n Cr Cr10 1 0.36 0.64 0.75 1.0\n Cr Cr11 1 0.64 0.36 0.25 1.0\n O O0 1 0.72 0.78 0.75 1.0\n O O1 1 0.28 0.22 0.25 1.0\n O O2 1 0.78 0.72 0.25 1.0\n O O3 1 0.22 0.28 0.75 1.0\n O O4 1 0.24 0.76 0.95 1.0\n O O5 1 0.76 0.24 0.45 1.0\n O O6 1 0.76 0.24 0.05 1.0\n O O7 1 0.24 0.76 0.55 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nCr 2 3.4 1 118\nCr 2 3.4 1 62 3 -47\nO 3 1.7 4 70 2 151\nO 4 1.7 1 30 2 -22\nO 4 1.7 6 111 5 -58\nO 3 1.7 2 30 5 -85\nO 3 1.6 5 109 8 121\nO 4 1.6 7 109 6 -121\nO 4 1.6 10 108 6 -119\nO 3 1.6 9 108 5 -119", + "mbid": "mb-log-kvrh-02869", + "atom_sequences": "Mg Mg Cr Cr O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg Cr Cr O O O O O O O O 5.07 5.07 6.48 90 90 113", + "crystal_text_llm": "5.1 5.1 6.5\n90 90 113\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nCr\n0.36 0.64 0.75\nCr\n0.64 0.36 0.25\nO\n0.72 0.78 0.75\nO\n0.28 0.22 0.25\nO\n0.78 0.72 0.25\nO\n0.22 0.28 0.75\nO\n0.24 0.76 0.95\nO\n0.76 0.24 0.45\nO\n0.76 0.24 0.05\nO\n0.24 0.76 0.55", + "slices": "Mg Mg Cr Cr O O O O O O O O 0 4 - - - 0 6 - - o 0 10 - o o 0 8 o - - 0 7 o o - 0 5 o o o 1 6 - - o 1 4 - - o 1 9 - o o 1 11 o - o 1 5 o o o 1 7 o o o 2 11 o o o 2 8 o o o 2 7 o o o 2 4 o o o 3 5 o o o 3 6 o o o 3 10 o o o 3 9 o o o " + }, + { + "local_env": "P6/mmm\nU (1a) [Au]12[Au]3[Au@@]45[Au@@]61[Au]178[U]9%10%116[Au]6%122[Au]2%133[U]31%10%12[Au]147[U]4523[Au@@]2%13[Au@]96[Au@@]8%11[Au@@]142\nAu (2d) [Au]1234[U@]56[U@@]71[Au]186[Au]69%103[U]3%114[U@@]42[Au@]79[U@]28[Au]%10%114[U@@]12[Au@]563", + "composition": "Au2U", + "cif_symmetrized": "data_UAu2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural UAu2\n_chemical_formula_sum 'U1 Au2'\n_cell_volume 62.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Au Au1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_UAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UAu2\n_chemical_formula_sum 'U1 Au2'\n_cell_volume 62.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U2 1 0.0 0.0 0.0 1.0\n Au Au0 1 0.33 0.67 0.5 1.0\n Au Au1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "U\nAu 1 3.2\nAu 2 2.8 1 64", + "mbid": "mb-log-kvrh-02872", + "atom_sequences": "U Au Au", + "atom_sequences_plusplus": "U Au Au 4.88 4.88 3.02 90 90 120", + "crystal_text_llm": "4.9 4.9 3.0\n90 90 119\nU\n0.00 0.00 0.00\nAu\n0.33 0.67 0.50\nAu\n0.67 0.33 0.50", + "slices": "U Au Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "C2/m\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nLi (2c) [Li][O].[O].[O].[O].[O].[O]\nRu (4g) [O][Ru]([O])([O])([O])([O])[O]\nLi (4h) [Li][O].[O].[O].[O].[O].[O]\nO (4i) [Li][Ru]O[Ru].[Li][Li].[Li]\nO (8j) [Ru]O[Ru]([Li])[Li].[Li][Li]", + "composition": "Li8O12Ru4", + "cif_symmetrized": "data_Li2RuO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.11\n_cell_length_b 8.84\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2RuO3\n_chemical_formula_sum 'Li8 Ru4 O12'\n_cell_volume 222.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.34 0.5 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Li Li2 2 0.0 0.5 0.0 1.0\n Ru Ru3 4 0.0 0.17 0.0 1.0\n O O4 8 0.25 0.17 0.76 1.0\n O O5 4 0.24 0.0 0.24 1.0\n", + "cif_p1": "data_Li2RuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 9.98\n_cell_angle_alpha 94.91\n_cell_angle_beta 94.91\n_cell_angle_gamma 119.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2RuO3\n_chemical_formula_sum 'Li8 Ru4 O12'\n_cell_volume 222.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.91 0.09 0.75 1.0\n Li Li1 1 0.41 0.59 0.25 1.0\n Li Li2 1 0.25 0.75 0.75 1.0\n Li Li3 1 0.59 0.41 0.75 1.0\n Li Li4 1 0.09 0.91 0.25 1.0\n Li Li5 1 0.75 0.25 0.25 1.0\n Li Li6 1 0.0 0.5 0.0 1.0\n Li Li7 1 0.5 0.0 0.5 1.0\n Ru Ru8 1 0.17 0.33 0.5 1.0\n Ru Ru9 1 0.67 0.83 1.0 1.0\n Ru Ru10 1 0.83 0.67 0.5 1.0\n Ru Ru11 1 0.33 0.17 0.0 1.0\n O O12 1 0.88 0.38 0.62 1.0\n O O13 1 0.54 0.7 0.62 1.0\n O O14 1 0.04 0.2 0.12 1.0\n O O15 1 0.12 0.62 0.38 1.0\n O O16 1 0.3 0.46 0.88 1.0\n O O17 1 0.8 0.96 0.38 1.0\n O O18 1 0.7 0.54 0.12 1.0\n O O19 1 0.96 0.8 0.88 1.0\n O O20 1 0.62 0.12 0.88 1.0\n O O21 1 0.46 0.3 0.38 1.0\n O O22 1 0.2 0.04 0.62 1.0\n O O23 1 0.38 0.88 0.12 1.0\n", + "zmatrix": "Li\nLi 1 6.7\nLi 2 5.2 1 57\nLi 1 2.8 3 0 2 0\nLi 2 2.8 3 74 4 180\nLi 2 3.0 4 72 1 0\nLi 2 3.0 5 61 6 57\nLi 4 3.0 1 61 6 29\nRu 8 2.9 3 30 2 -38\nRu 3 3.0 4 61 1 -81\nRu 8 2.9 9 60 6 55\nRu 7 2.9 6 30 2 -180\nO 11 2.0 8 46 4 55\nO 11 2.0 9 44 4 -55\nO 12 2.0 7 46 2 56\nO 9 2.0 2 45 5 1\nO 10 2.0 4 45 3 57\nO 11 2.0 2 46 14 -92\nO 12 2.0 2 45 6 -57\nO 10 2.0 4 46 17 179\nO 4 2.1 1 48 17 -3\nO 9 2.0 11 44 8 -56\nO 9 2.0 8 46 4 -56\nO 7 2.1 2 46 5 58", + "mbid": "mb-log-kvrh-02875", + "atom_sequences": "Li Li Li Li Li Li Li Li Ru Ru Ru Ru O O O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Ru Ru Ru Ru O O O O O O O O O O O O 5.11 5.11 9.98 94 94 119", + "crystal_text_llm": "5.1 5.1 10.0\n94 94 119\nLi\n0.91 0.09 0.75\nLi\n0.41 0.59 0.25\nLi\n0.25 0.75 0.75\nLi\n0.59 0.41 0.75\nLi\n0.09 0.91 0.25\nLi\n0.75 0.25 0.25\nLi\n0.00 0.50 0.00\nLi\n0.50 0.00 0.50\nRu\n0.17 0.33 0.50\nRu\n0.67 0.83 1.00\nRu\n0.83 0.67 0.50\nRu\n0.33 0.17 0.00\nO\n0.88 0.38 0.62\nO\n0.54 0.70 0.62\nO\n0.04 0.20 0.12\nO\n0.12 0.62 0.38\nO\n0.30 0.46 0.88\nO\n0.80 0.96 0.38\nO\n0.70 0.54 0.12\nO\n0.96 0.80 0.88\nO\n0.62 0.12 0.88\nO\n0.46 0.30 0.38\nO\n0.20 0.04 0.62\nO\n0.38 0.88 0.12", + "slices": "Li Li Li Li O O O O O O Ru Ru 0 5 o - o 0 4 o o o 0 6 o - o 0 8 o o o 0 9 - o o 0 7 o o o 1 4 o o o 1 8 + o o 1 9 o o o 1 5 + o o 1 7 o o o 1 6 + o o 2 8 o o o 2 5 + o o 2 7 o o o 2 4 o + o 2 6 o o o 2 9 o + o 3 6 o - + 3 9 o o + 3 8 o - o 3 7 o o + 3 5 o - o 3 4 o o o 4 11 + o + 4 10 o o o 5 10 - o o 5 11 o + + 6 11 o o o 6 10 - o - 7 11 o o o 7 10 o o - 8 11 o o + 8 10 o o o 9 10 o - - 9 11 + o o " + }, + { + "local_env": "C2/m\nO (1d) [V]O[V]\nMn (2g) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Mn][V]1[V]O[Mn]1\nV (2i) [O][V]([O])([O])([O])[O]\nO (4j) [V]O[Mn].[Mn]", + "composition": "Mn2O7V2", + "cif_symmetrized": "data_Mn2V2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.54\n_cell_length_b 8.99\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mn2V2O7\n_chemical_formula_sum 'Mn4 V4 O14'\n_cell_volume 293.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.19 0.0 1.0\n V V1 4 0.24 0.5 0.4 1.0\n O O2 8 0.23 0.34 0.21 1.0\n O O3 4 0.08 0.0 0.28 1.0\n O O4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Mn2V2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 107.91\n_cell_angle_beta 97.09\n_cell_angle_gamma 97.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2V2O7\n_chemical_formula_sum 'Mn2 V2 O7'\n_cell_volume 146.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn9 1 0.0 0.81 0.19 1.0\n Mn Mn10 1 0.0 0.19 0.81 1.0\n V V7 1 0.4 0.74 0.74 1.0\n V V8 1 0.6 0.26 0.26 1.0\n O O0 1 0.79 0.43 0.11 1.0\n O O1 1 0.21 0.89 0.57 1.0\n O O2 1 0.21 0.57 0.89 1.0\n O O3 1 0.79 0.11 0.43 1.0\n O O4 1 0.5 0.5 0.5 1.0\n O O5 1 0.28 0.08 0.08 1.0\n O O6 1 0.72 0.92 0.92 1.0\n", + "zmatrix": "Mn\nMn 1 5.6\nV 1 3.6 2 39\nV 3 3.6 1 81 2 79\nO 4 1.7 3 102 1 69\nO 3 1.7 1 22 4 161\nO 3 1.7 2 22 6 99\nO 4 1.7 5 114 3 -110\nO 3 1.8 4 0 5 -68\nO 4 1.8 9 100 8 121\nO 3 1.8 9 100 6 -121", + "mbid": "mb-log-kvrh-02880", + "atom_sequences": "Mn Mn V V O O O O O O O", + "atom_sequences_plusplus": "Mn Mn V V O O O O O O O 5.1 5.56 5.56 107 97 97", + "crystal_text_llm": "5.1 5.6 5.6\n107 97 97\nMn\n0.00 0.81 0.19\nMn\n0.00 0.19 0.81\nV\n0.40 0.74 0.74\nV\n0.60 0.26 0.26\nO\n0.79 0.43 0.11\nO\n0.21 0.89 0.57\nO\n0.21 0.57 0.89\nO\n0.79 0.11 0.43\nO\n0.50 0.50 0.50\nO\n0.28 0.08 0.08\nO\n0.72 0.92 0.92", + "slices": "Mn Mn V V O O O O O O O 0 4 - o o 0 10 - o - 0 7 - + o 0 6 o o - 0 9 o + o 0 5 o o o 1 7 - o o 1 10 - - o 1 4 - o + 1 5 o - o 1 9 o o + 1 6 o o o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o o o 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nYb (4c) [O][Yb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Yb][Yb]1[Fe]O[Fe]1\nO (8d) O1[Fe]2[Yb]3[Fe]41[Yb]2[Yb]34", + "composition": "Fe4O12Yb4", + "cif_symmetrized": "data_YbFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.42\n_cell_length_b 7.53\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbFeO3\n_chemical_formula_sum 'Yb4 Fe4 O12'\n_cell_volume 215.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.05 0.25 0.01 1.0\n Fe Fe1 4 0.0 0.0 0.5 1.0\n O O2 8 0.21 0.54 0.79 1.0\n O O3 4 0.02 0.75 0.42 1.0\n", + "cif_p1": "data_YbFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.42\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbFeO3\n_chemical_formula_sum 'Yb4 Fe4 O12'\n_cell_volume 215.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb16 1 0.01 0.95 0.75 1.0\n Yb Yb17 1 0.51 0.55 0.25 1.0\n Yb Yb18 1 0.49 0.45 0.75 1.0\n Yb Yb19 1 0.99 0.05 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.71 0.29 0.46 1.0\n O O1 1 0.21 0.21 0.54 1.0\n O O2 1 0.79 0.79 0.04 1.0\n O O3 1 0.29 0.71 0.96 1.0\n O O4 1 0.29 0.71 0.54 1.0\n O O5 1 0.79 0.79 0.46 1.0\n O O6 1 0.21 0.21 0.96 1.0\n O O7 1 0.71 0.29 0.04 1.0\n O O8 1 0.08 0.48 0.25 1.0\n O O9 1 0.58 0.02 0.75 1.0\n O O10 1 0.92 0.52 0.75 1.0\n O O11 1 0.42 0.98 0.25 1.0\n", + "zmatrix": "Yb\nYb 1 5.1\nYb 1 3.7 2 49\nYb 2 3.7 3 85 1 -180\nFe 1 3.1 3 56 2 49\nFe 3 3.1 4 37 2 98\nFe 4 3.2 2 61 6 84\nFe 2 3.3 5 69 7 59\nO 6 2.0 2 38 4 58\nO 6 1.9 5 14 3 87\nO 2 2.5 9 118 4 -52\nO 3 2.3 1 42 5 -146\nO 5 1.9 3 47 1 58\nO 2 2.5 9 69 13 67\nO 3 2.5 12 69 10 -61\nO 7 2.0 2 38 4 -58\nO 5 1.9 8 13 2 -20\nO 6 1.9 3 50 15 -54\nO 3 2.3 14 55 9 87\nO 2 2.4 14 68 11 -71", + "mbid": "mb-log-kvrh-02881", + "atom_sequences": "Yb Yb Yb Yb Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Yb Yb Yb Yb Fe Fe Fe Fe O O O O O O O O O O O O 5.29 5.42 7.53 90 90 90", + "crystal_text_llm": "5.3 5.4 7.5\n90 90 90\nYb\n0.01 0.95 0.75\nYb\n0.51 0.55 0.25\nYb\n0.49 0.45 0.75\nYb\n0.99 0.05 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.71 0.29 0.46\nO\n0.21 0.21 0.54\nO\n0.79 0.79 0.04\nO\n0.29 0.71 0.96\nO\n0.29 0.71 0.54\nO\n0.79 0.79 0.46\nO\n0.21 0.21 0.96\nO\n0.71 0.29 0.04\nO\n0.08 0.48 0.25\nO\n0.58 0.02 0.75\nO\n0.92 0.52 0.75\nO\n0.42 0.98 0.25", + "slices": "Yb Yb Yb Yb Fe Fe Fe Fe O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 19 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 8 - o o 4 13 - o o 4 18 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 19 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 19 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 18 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Er][Si]12([Er])([Er])[Ni][Er]3[Si@@]42[Er]2[Si]1[Er@@]342\nNi (2c) [Er][Si]123[Er@]45[Er]673[Er@]31[Si][Ni]2([Si]4)([Si]56)[Si]73\nSi (2c) [Si]1[Ni]234[Si][Ni]567[Si]84[Ni]1([Si][Ni]8([Er]2)([Er]3)[Si]7)([Er]5)[Er]6\nEr (2c) [Si]1[Ni]2[Si][Ni]3[Si][Ni]4[Si][Ni]1[Si]1[Er@]5([Si]2[Si][Si]35)[Si]4[Si]1", + "composition": "Er2Ni2Si4", + "cif_symmetrized": "data_ErSi2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.93\n_cell_length_b 16.5\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ErSi2Ni\n_chemical_formula_sum 'Er4 Si8 Ni4'\n_cell_volume 256.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.11 0.25 1.0\n Si Si1 4 0.0 0.25 0.75 1.0\n Si Si2 4 0.0 0.46 0.25 1.0\n Ni Ni3 4 0.0 0.32 0.25 1.0\n", + "cif_p1": "data_ErSi2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.93\n_cell_length_c 8.48\n_cell_angle_alpha 103.39\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSi2Ni\n_chemical_formula_sum 'Er2 Si4 Ni2'\n_cell_volume 128.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er6 1 0.25 0.89 0.79 1.0\n Er Er7 1 0.75 0.11 0.21 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.92 1.0\n Si Si3 1 0.25 0.54 0.08 1.0\n Ni Ni4 1 0.75 0.32 0.65 1.0\n Ni Ni5 1 0.25 0.68 0.35 1.0\n", + "zmatrix": "Er\nEr 1 5.5\nSi 1 3.1 2 27\nSi 3 2.8 2 63 1 0\nSi 1 3.0 3 82 4 -86\nSi 2 3.0 4 82 3 86\nNi 5 2.3 3 30 4 -49\nNi 6 2.3 4 30 3 49", + "mbid": "mb-log-kvrh-02882", + "atom_sequences": "Er Er Si Si Si Si Ni Ni", + "atom_sequences_plusplus": "Er Er Si Si Si Si Ni Ni 3.95 3.93 8.48 103 90 90", + "crystal_text_llm": "4.0 3.9 8.5\n103 90 90\nEr\n0.25 0.89 0.79\nEr\n0.75 0.11 0.21\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.92\nSi\n0.25 0.54 0.08\nNi\n0.75 0.32 0.65\nNi\n0.25 0.68 0.35", + "slices": "Er Er Si Si Si Si Ni Ni 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o + o 0 5 o o + 0 5 o + + 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 2 o o o 1 2 + o o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 4 5 o o + 4 5 + o + 4 6 o o o 5 7 o o o " + }, + { + "local_env": "P-62m\nRh (1b) [Sn]12[Pr@]34[Sn]5[Pr@@]61[Sn]1[Rh]7825[Sn]3[Pr@@]1([Sn]47)[Sn]68\nRh (2c) [Pr@@]123[Sn@@]45[Pr]6781[Rh]19%105[Pr]5%1134[Pr]342[Pr@]6([Sn@]713)[Pr]895[Sn@]%10%114\nSn (3f) [Pr]1234[Pr]567[Sn]81[Rh]193[Pr]3%10%11[Pr]%12%132[Rh]245[Pr]46%12[Rh]53%13[Sn]92[Rh]278[Sn]1%10[Pr]%11452\nPr (3g) [Sn]1[Rh]2[Sn][Rh]345[Pr]672([Rh]1[Sn]3)[Rh]([Sn]7[Rh]6[Sn]4)[Sn]5", + "composition": "Pr3Rh3Sn3", + "cif_symmetrized": "data_PrSnRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.53\n_cell_length_b 7.53\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural PrSnRh\n_chemical_formula_sum 'Pr3 Sn3 Rh3'\n_cell_volume 206.54\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.59 0.5 1.0\n Sn Sn1 3 0.0 0.25 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_PrSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.53\n_cell_length_b 7.53\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSnRh\n_chemical_formula_sum 'Pr3 Sn3 Rh3'\n_cell_volume 206.54\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.59 0.0 0.5 1.0\n Pr Pr7 1 0.41 0.41 0.5 1.0\n Pr Pr8 1 0.0 0.59 0.5 1.0\n Sn Sn3 1 0.25 0.0 0.0 1.0\n Sn Sn4 1 0.75 0.75 0.0 1.0\n Sn Sn5 1 0.0 0.25 0.0 1.0\n Rh Rh0 1 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.33 0.67 0.0 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.9\nPr 2 3.9 1 153\nSn 1 3.3 2 56 3 50\nSn 2 3.3 4 96 1 99\nSn 4 3.2 3 24 2 -159\nRh 4 2.8 6 55 2 70\nRh 5 2.9 6 30 2 -111\nRh 5 2.9 4 30 2 111", + "mbid": "mb-log-kvrh-02888", + "atom_sequences": "Pr Pr Pr Sn Sn Sn Rh Rh Rh", + "atom_sequences_plusplus": "Pr Pr Pr Sn Sn Sn Rh Rh Rh 7.53 7.53 4.2 90 90 120", + "crystal_text_llm": "7.5 7.5 4.2\n90 90 119\nPr\n0.59 0.00 0.50\nPr\n0.41 0.41 0.50\nPr\n0.00 0.59 0.50\nSn\n0.25 0.00 0.00\nSn\n0.75 0.75 0.00\nSn\n0.00 0.25 0.00\nRh\n0.00 0.00 0.50\nRh\n0.33 0.67 0.00\nRh\n0.67 0.33 0.00", + "slices": "Pr Pr Pr Sn Sn Sn Rh Rh Rh 0 7 o - o 0 7 o - + 0 8 o o o 0 8 o o + 0 3 o o o 0 3 o o + 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 0 6 + o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 2 8 - o o 2 8 - o + 2 4 - o o 2 4 - o + 2 6 o + o 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 7 o o o 2 7 o o + 3 4 - - o 3 6 o o - 3 6 o o o 3 5 o o o 3 7 o - o 3 8 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 4 5 + + o 5 8 - o o 5 6 o o - 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Cmc2_1\nN (2a) [Mg][N]([Sb])([Sb])[Mg]\nSb (2a) [N][Sb]([N])[N].[N]\nN (4b) [Mg][N]([Sb])([Mg])[Mg]\nMg (4b) [N][Mg][N].[N].[N]", + "composition": "Mg4N6Sb2", + "cif_symmetrized": "data_Mg2SbN3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 10.35\n_cell_length_b 5.95\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Mg2SbN3\n_chemical_formula_sum 'Mg8 Sb4 N12'\n_cell_volume 334.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.17 0.16 0.99 1.0\n Sb Sb1 4 0.0 0.32 0.48 1.0\n N N2 8 0.16 0.17 0.38 1.0\n N N3 4 0.0 0.35 0.86 1.0\n", + "cif_p1": "data_Mg2SbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.95\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2SbN3\n_chemical_formula_sum 'Mg4 Sb2 N6'\n_cell_volume 167.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.34 0.33 0.49 1.0\n Mg Mg1 1 0.66 0.99 0.49 1.0\n Mg Mg2 1 0.66 0.67 0.99 1.0\n Mg Mg3 1 0.34 0.01 0.99 1.0\n Sb Sb4 1 0.0 0.68 0.48 1.0\n Sb Sb5 1 0.0 0.32 0.98 1.0\n N N6 1 0.32 0.34 0.88 1.0\n N N7 1 0.68 0.01 0.88 1.0\n N N8 1 0.68 0.66 0.38 1.0\n N N9 1 0.32 0.99 0.38 1.0\n N N10 1 0.0 0.65 0.86 1.0\n N N11 1 0.0 0.35 0.36 1.0\n", + "zmatrix": "Mg\nMg 1 3.4\nMg 2 3.3 1 60\nMg 1 3.3 3 61 2 -180\nSb 2 3.4 1 62 3 -110\nSb 1 3.3 4 61 3 -71\nN 6 2.0 3 34 4 -33\nN 4 2.1 7 114 1 60\nN 1 2.1 2 36 3 -101\nN 5 2.0 2 34 9 -131\nN 6 2.1 5 34 10 78\nN 5 2.1 1 35 11 -122", + "mbid": "mb-log-kvrh-02892", + "atom_sequences": "Mg Mg Mg Mg Sb Sb N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Sb Sb N N N N N N 5.97 5.95 5.42 90 90 119", + "crystal_text_llm": "6.0 6.0 5.4\n90 90 119\nMg\n0.34 0.33 0.49\nMg\n0.66 0.99 0.49\nMg\n0.66 0.67 0.99\nMg\n0.34 0.01 0.99\nSb\n0.00 0.68 0.48\nSb\n0.00 0.32 0.98\nN\n0.32 0.34 0.88\nN\n0.68 0.01 0.88\nN\n0.68 0.66 0.38\nN\n0.32 0.99 0.38\nN\n0.00 0.65 0.86\nN\n0.00 0.35 0.36", + "slices": "Mg Mg Mg Mg Sb Sb N N N N N N 0 11 o o o 0 6 o o o 0 9 o - o 0 8 o o o 1 9 o o o 1 8 o o o 1 11 + + o 1 7 o + o 2 6 o o o 2 7 o + o 2 10 + o o 2 8 o o + 3 10 o - o 3 9 o - + 3 6 o o o 3 7 o o o 4 8 - o o 4 11 o o o 4 10 o o o 4 9 o o o 5 7 - o o 5 10 o o o 5 11 o o + 5 6 o o o " + }, + { + "local_env": "P6_3/mmc\nPa (2d) B12B3B1[Pa]14(B23)(B2B3B1B23)B1B2B4B12\nB (6h) [B]1[B][B@]23[B@@]41B1[B@@]24B31", + "composition": "B6Pa2", + "cif_symmetrized": "data_PaB3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PaB3\n_chemical_formula_sum 'Pa2 B6'\n_cell_volume 88.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 2 0.33 0.67 0.75 1.0\n B B1 6 0.11 0.89 0.25 1.0\n", + "cif_p1": "data_PaB3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 3.44\n_cell_angle_alpha 89.95\n_cell_angle_beta 90.05\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaB3\n_chemical_formula_sum 'Pa2 B6'\n_cell_volume 88.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.67 0.33 0.25 1.0\n Pa Pa1 1 0.33 0.67 0.75 1.0\n B B2 1 0.89 0.11 0.75 1.0\n B B3 1 0.23 0.11 0.75 1.0\n B B4 1 0.89 0.77 0.75 1.0\n B B5 1 0.11 0.89 0.25 1.0\n B B6 1 0.77 0.89 0.25 1.0\n B B7 1 0.11 0.23 0.25 1.0\n", + "zmatrix": "Pa\nPa 1 3.6\nB 1 2.7 2 112\nB 1 2.7 2 50 3 61\nB 1 2.7 2 50 3 -61\nB 2 2.7 4 126 5 128\nB 5 2.0 2 67 1 72\nB 4 2.0 2 67 1 -72", + "mbid": "mb-log-kvrh-02898", + "atom_sequences": "Pa Pa B B B B B B", + "atom_sequences_plusplus": "Pa Pa B B B B B B 5.45 5.45 3.44 89 90 119", + "crystal_text_llm": "5.5 5.5 3.4\n89 90 119\nPa\n0.67 0.33 0.25\nPa\n0.33 0.67 0.75\nB\n0.89 0.11 0.75\nB\n0.23 0.11 0.75\nB\n0.89 0.77 0.75\nB\n0.11 0.89 0.25\nB\n0.77 0.89 0.25\nB\n0.11 0.23 0.25", + "slices": "Pa Pa B B B B B B 0 3 o o - 0 3 o o o 0 5 o - o 0 5 + o o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 0 4 o o - 0 4 o o o 1 7 o o o 1 7 o o + 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 6 o o o 1 6 o o + 2 3 + o o 2 6 o - o 2 6 o - + 2 4 o - o 2 7 + o o 2 7 + o + 3 5 o - o 3 5 o - + 3 4 - - o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 6 - o o 6 7 + + o " + }, + { + "local_env": "P6/mmm\nU (1a) [U]12345[U]678[Fe]9%10%11%12[Fe]%13%14%155[Fe]5%16%174[Fe]4%18%19%20[U]%21%221[Fe]1%105([Fe]5%10%23%22[Fe]%22%24%252[Fe]2%263([Fe]695([B]%10%25%26)[B]%121%23)[Fe]1358[Fe]7%134([B]%14%16%19)[B]%205[Fe]%18%21%221[B]%2423)[B]%11%15%17\nB (2c) [Fe]12[Fe]3[Fe@@]45[Fe@@]62[Fe@@]21[Fe@@]34[B@]562\nFe (3g) [Fe]12B3[Fe]42B1[Fe]1234B3[Fe]42B1[Fe]34", + "composition": "B2Fe3U", + "cif_symmetrized": "data_UFe3B2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 2.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural UFe3B2\n_chemical_formula_sum 'U1 Fe3 B2'\n_cell_volume 64.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n B B2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_UFe3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 119.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UFe3B2\n_chemical_formula_sum 'U1 Fe3 B2'\n_cell_volume 64.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 1.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Fe Fe2 1 0.5 1.0 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n B B4 1 0.0 0.33 0.67 1.0\n B B5 1 0.0 0.67 0.33 1.0\n", + "zmatrix": "U\nFe 1 4.7\nFe 2 2.6 1 34\nFe 3 2.6 2 60 1 -33\nB 2 2.0 3 129 4 -118\nB 4 2.0 3 51 2 62", + "mbid": "mb-log-kvrh-02899", + "atom_sequences": "U Fe Fe Fe B B", + "atom_sequences_plusplus": "U Fe Fe Fe B B 2.83 5.12 5.12 119 90 90", + "crystal_text_llm": "2.8 5.1 5.1\n119 90 90\nU\n0.00 1.00 0.00\nFe\n0.50 0.50 0.50\nFe\n0.50 1.00 0.50\nFe\n0.50 0.50 0.00\nB\n0.00 0.33 0.67\nB\n0.00 0.67 0.33", + "slices": "U Fe Fe Fe B B 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - + o 0 1 o o - 0 1 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 0 + o o 0 5 o o - 0 5 o o o 0 5 o + o 0 4 o o - 0 4 o + - 0 4 o + o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 2 5 o o o 2 5 + o o 2 4 o + o 2 4 + + o 3 4 o o - 3 4 + o - 3 5 o o o 3 5 + o o " + }, + { + "local_env": "P-3m1\nHf (1a) [Te][Hf]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Te][Hf]([Te][Hf]([Te])[Te])[Te].[Te][Hf][Te]", + "composition": "HfTe2", + "cif_symmetrized": "data_HfTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural HfTe2\n_chemical_formula_sum 'Hf1 Te2'\n_cell_volume 106.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_HfTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTe2\n_chemical_formula_sum 'Hf1 Te2'\n_cell_volume 106.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.33 0.67 0.23 1.0\n Te Te2 1 0.67 0.33 0.77 1.0\n", + "zmatrix": "Hf\nTe 1 2.9\nTe 2 4.8 1 109", + "mbid": "mb-log-kvrh-02900", + "atom_sequences": "Hf Te Te", + "atom_sequences_plusplus": "Hf Te Te 4.02 4.02 7.63 90 90 120", + "crystal_text_llm": "4.0 4.0 7.6\n90 90 120\nHf\n0.00 0.00 0.00\nTe\n0.33 0.67 0.23\nTe\n0.67 0.33 0.77", + "slices": "Hf Te Te 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "I4/mmm\nAg (1a) [Hf@@]123[Ag@@]45[Hf]673[Ag]389%10[Hf]%11%122[Ag@]21[Hf]143[Hf]358[Ag@]47[Hf]6%10%12[Ag@]5%11[Hf]921[Hf@@]345\nHf (2e) [Hf@@]123[Hf@]45[Hf@]61[Hf@]17[Ag]892[Ag]2%103[Hf@]34[Hf]4%115[Hf]561[Hf]1824[Ag]279[Ag]%1031[Hf@]%1152", + "composition": "AgHf2", + "cif_symmetrized": "data_Hf2Ag\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 12.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf2Ag\n_chemical_formula_sum 'Hf4 Ag2'\n_cell_volume 124.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.0 0.33 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 6.44\n_cell_angle_alpha 104.47\n_cell_angle_beta 104.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ag\n_chemical_formula_sum 'Hf2 Ag1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.33 0.33 0.67 1.0\n Hf Hf2 1 0.67 0.67 0.33 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.1\nAg 2 3.0 1 83", + "mbid": "mb-log-kvrh-02902", + "atom_sequences": "Hf Hf Ag", + "atom_sequences_plusplus": "Hf Hf Ag 3.22 3.22 6.44 104 104 90", + "crystal_text_llm": "3.2 3.2 6.4\n104 104 89\nHf\n0.33 0.33 0.67\nHf\n0.67 0.67 0.33\nAg\n0.00 0.00 0.00", + "slices": "Hf Hf Ag 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 0 o + o 0 0 + o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/m\nMn (1a) [Au]1234[Au]567[Au]83[Au]39%10[Au]%112[Au]2%121[Au]1%135[Au]56[Au]689[Au]895[Au]21[Au]3%118[Mn]47%10%12%1369\nAu (4h) [Au@]123[Au@]45[Au@@]63[Au]378[Au@@]92[Au@@]21[Mn@@]15[Au]5%104[Mn]467[Au]675[Au]521[Mn]396[Au]8%10475", + "composition": "Au4Mn", + "cif_symmetrized": "data_MnAu4\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 6.55\n_cell_length_b 6.55\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural MnAu4\n_chemical_formula_sum 'Mn2 Au8'\n_cell_volume 174.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Au Au1 8 0.1 0.3 0.5 1.0\n", + "cif_p1": "data_MnAu4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 5.06\n_cell_length_c 5.06\n_cell_angle_alpha 80.71\n_cell_angle_beta 66.31\n_cell_angle_gamma 66.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAu4\n_chemical_formula_sum 'Mn1 Au4'\n_cell_volume 87.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.6 0.6 0.19 1.0\n Au Au2 1 0.4 0.4 0.81 1.0\n Au Au3 1 0.2 0.19 0.4 1.0\n Au Au4 1 0.8 0.81 0.6 1.0\n", + "zmatrix": "Mn\nAu 1 5.0\nAu 2 3.0 1 90\nAu 1 2.9 3 1 2 86\nAu 2 2.9 3 59 4 -180", + "mbid": "mb-log-kvrh-02908", + "atom_sequences": "Mn Au Au Au Au", + "atom_sequences_plusplus": "Mn Au Au Au Au 4.06 5.06 5.06 80 66 66", + "crystal_text_llm": "4.1 5.1 5.1\n80 66 66\nMn\n0.00 0.00 0.00\nAu\n0.60 0.60 0.19\nAu\n0.40 0.40 0.81\nAu\n0.20 0.19 0.40\nAu\n0.80 0.81 0.60", + "slices": "Mn Au Au Au Au 0 4 - - - 0 4 - - o 0 4 o - - 0 1 - - o 0 1 - o o 0 1 o - o 0 2 - o - 0 2 o - - 0 2 o o - 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o - 1 2 o o o 1 2 + o - 1 3 o o o 1 3 o + o 1 3 + o o 1 4 - o o 1 4 o o - 1 4 o o o 2 3 o o o 2 3 o o + 2 3 + o o 2 4 - o o 2 4 o - o 2 4 o o o 3 4 - - o 3 4 - o o 3 4 o - o " + }, + { + "local_env": "P6_3/mmc\nZr (2a) [Be]1=[Si][Be]=[Si]([Be]=[Si]1)[Zr]1[Si]2[Be][Si][Be][Si]1[Be]2\nBe (2c) [Be]1[Si]234[Zr]567[Zr]892[Zr]2%103[Si]3%111[Zr]452[Zr]16%11[Zr]8%103[Si]791\nSi (2d) [Be]1[Zr]234[Si]5671[Zr@@]13[Zr]4([Be]5)([Be]6)[Zr]3[Zr]2[Zr@]713", + "composition": "Be2Si2Zr2", + "cif_symmetrized": "data_ZrBeSi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrBeSi\n_chemical_formula_sum 'Zr2 Be2 Si2'\n_cell_volume 87.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.25 1.0\n Si Si2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ZrBeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBeSi\n_chemical_formula_sum 'Zr2 Be2 Si2'\n_cell_volume 87.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.0 0.0 0.5 1.0\n Zr Zr5 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.67 0.33 0.75 1.0\n Be Be1 1 0.33 0.67 0.25 1.0\n Si Si2 1 0.67 0.33 0.25 1.0\n Si Si3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Zr\nZr 1 3.6\nBe 1 2.8 2 130\nBe 1 2.8 2 50 3 60\nSi 4 2.2 1 67 2 -70\nSi 3 2.2 1 67 4 68", + "mbid": "mb-log-kvrh-02910", + "atom_sequences": "Zr Zr Be Be Si Si", + "atom_sequences_plusplus": "Zr Zr Be Be Si Si 3.74 3.74 7.25 90 90 120", + "crystal_text_llm": "3.7 3.7 7.2\n90 90 120\nZr\n0.00 0.00 0.50\nZr\n0.00 0.00 0.00\nBe\n0.67 0.33 0.75\nBe\n0.33 0.67 0.25\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75", + "slices": "Zr Zr Be Be Si Si 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/nmm\nAs (2a) [As]1[Th]2[As][Th@]34[Th@@]51[As][Th@]2([As]35)[As]4\nS (2c) S1[Th]234S[Th@@]56[Th@@]71[S]145[Th@@]7(S2)[Th@]61S3\nTh (2c) [S][Th]([As])([S])([S])([S])[S].[As].[As].[As]", + "composition": "As2S2Th2", + "cif_symmetrized": "data_ThAsS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThAsS\n_chemical_formula_sum 'Th2 As2 S2'\n_cell_volume 135.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n As As1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ThAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAsS\n_chemical_formula_sum 'Th2 As2 S2'\n_cell_volume 135.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.72 1.0\n Th Th1 1 0.25 0.25 0.28 1.0\n As As2 1 0.75 0.25 0.0 1.0\n As As3 1 0.25 0.75 0.0 1.0\n S S4 1 0.75 0.75 0.37 1.0\n S S5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Th\nTh 1 4.6\nAs 2 3.1 1 109\nAs 3 2.8 2 63 1 -100\nS 2 2.9 1 38 3 -29\nS 1 2.9 2 38 5 180", + "mbid": "mb-log-kvrh-02916", + "atom_sequences": "Th Th As As S S", + "atom_sequences_plusplus": "Th Th As As S S 4.03 4.03 8.37 90 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n90 90 90\nTh\n0.75 0.75 0.72\nTh\n0.25 0.25 0.28\nAs\n0.75 0.25 0.00\nAs\n0.25 0.75 0.00\nS\n0.75 0.75 0.37\nS\n0.25 0.25 0.63", + "slices": "Th Th As As S S 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3mc\nSr (2a) [Sr]1[Pb]2[Hg][Pb]1[Hg]1[Sr][Hg]2[Pb]1.[Hg]1[Pb][Hg]2[Sr][Hg]([Pb]1)[Pb]2\nHg (2b) [Sr]1[Pb]2[Sr][Pb]3[Hg]452([Pb]1[Sr]3)[Sr][Pb]([Sr]4)[Sr]5\nPb (2b) [Sr][Hg]([Sr][Pb]12[Hg]3[Sr][Hg]2[Sr][Hg]1[Sr]3)[Sr]", + "composition": "Hg2Pb2Sr2", + "cif_symmetrized": "data_SrHgPb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SrHgPb\n_chemical_formula_sum 'Sr2 Hg2 Pb2'\n_cell_volume 188.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.17 1.0\n Hg Hg1 2 0.33 0.67 0.97 1.0\n Pb Pb2 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_SrHgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.13\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHgPb\n_chemical_formula_sum 'Sr2 Hg2 Pb2'\n_cell_volume 188.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 1.0 1.0 0.67 1.0\n Sr Sr1 1 0.0 0.0 0.17 1.0\n Hg Hg2 1 0.67 0.33 0.47 1.0\n Hg Hg3 1 0.33 0.67 0.97 1.0\n Pb Pb4 1 0.67 0.33 0.88 1.0\n Pb Pb5 1 0.33 0.67 0.38 1.0\n", + "zmatrix": "Sr\nSr 1 6.6\nHg 1 3.4 2 27\nHg 1 3.9 3 89 2 81\nPb 4 3.1 3 40 1 -96\nPb 3 3.1 2 58 1 3", + "mbid": "mb-log-kvrh-02923", + "atom_sequences": "Sr Sr Hg Hg Pb Pb", + "atom_sequences_plusplus": "Sr Sr Hg Hg Pb Pb 5.12 5.13 8.3 90 90 119", + "crystal_text_llm": "5.1 5.1 8.3\n90 90 119\nSr\n1.00 1.00 0.67\nSr\n0.00 0.00 0.17\nHg\n0.67 0.33 0.47\nHg\n0.33 0.67 0.97\nPb\n0.67 0.33 0.88\nPb\n0.33 0.67 0.38", + "slices": "Sr Sr Hg Hg Pb Pb 0 5 o o o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 2 o + o 0 2 o o o 0 2 + + o 0 4 o + o 0 4 o o o 0 4 + + o 0 1 + + o 0 1 + + + 1 3 - - - 1 3 o - - 1 3 o o - 1 5 - - o 1 5 o o o 1 5 o - o 1 2 - - o 1 2 - o o 1 2 o o o 1 4 - o - 1 4 - - - 1 4 o o - 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "P6_3mc\nSr (2a) [Hg]1[Sn][Hg]2[Sr][Hg]([Sn]1)[Sn]2.[Hg]1[Sn][Hg][Sn][Hg][Sn]1\nHg (2b) [Sr]1[Sn]2[Sr][Sn]3[Hg]452([Sn]1[Sr]3)[Sr][Sn]([Sr]4)[Sr]5\nSn (2b) [Sr][Hg]([Sr][Sn]12[Hg]3[Sr][Hg]2[Sr][Hg]1[Sr]3)[Sr]", + "composition": "Hg2Sn2Sr2", + "cif_symmetrized": "data_SrSnHg\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SrSnHg\n_chemical_formula_sum 'Sr2 Sn2 Hg2'\n_cell_volume 180.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.25 1.0\n Sn Sn1 2 0.33 0.67 0.47 1.0\n Hg Hg2 2 0.33 0.67 0.05 1.0\n", + "cif_p1": "data_SrSnHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSnHg\n_chemical_formula_sum 'Sr2 Sn2 Hg2'\n_cell_volume 180.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.75 1.0\n Sr Sr1 1 1.0 1.0 0.25 1.0\n Sn Sn2 1 0.67 0.33 0.97 1.0\n Sn Sn3 1 0.33 0.67 0.47 1.0\n Hg Hg4 1 0.67 0.33 0.55 1.0\n Hg Hg5 1 0.33 0.67 0.05 1.0\n", + "zmatrix": "Sr\nSr 1 6.5\nSn 1 3.4 2 77\nSn 2 3.4 1 25 3 -124\nHg 4 3.0 1 59 3 52\nHg 2 3.3 4 62 5 118", + "mbid": "mb-log-kvrh-02925", + "atom_sequences": "Sr Sr Sn Sn Hg Hg", + "atom_sequences_plusplus": "Sr Sr Sn Sn Hg Hg 5.01 5.01 8.31 90 90 120", + "crystal_text_llm": "5.0 5.0 8.3\n90 90 120\nSr\n0.00 0.00 0.75\nSr\n1.00 1.00 0.25\nSn\n0.67 0.33 0.97\nSn\n0.33 0.67 0.47\nHg\n0.67 0.33 0.55\nHg\n0.33 0.67 0.05", + "slices": "Sr Sr Sn Sn Hg Hg 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 + o o 1 3 + + o 1 2 o + - 1 2 o o - 1 2 + + - 1 4 o + o 1 4 o o o 1 4 + + o 2 5 o o + 2 5 o - + 2 5 + o + 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o o " + }, + { + "local_env": "P4/nmm\nCo (2a) [Si]1234[Co@]56[Sm@]73[Si]389[Sm@]%102[Co@]21[Sm@@]15[Si]5%116[Co]6%1243[Si]321[Co]8%106[Sm@@]%113[Co]795%12\nSm (2c) [Si]12[Sm@]34[Si@]56[Sm@@]73[Si@]38[Co]9%102[Co]2%111[Si@]1%12[Sm@@]45[Sm@]67[Si]4[Co]5%11%12[Sm]3921[Co]8%1045\nSi (2c) [Sm]123[Sm]456[Co]783[Co]392[Sm]2%101[Sm]14[Co]457[Si]6832[Co]9%1014", + "composition": "Co2Si2Sm2", + "cif_symmetrized": "data_SmCoSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 6.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmCoSi\n_chemical_formula_sum 'Sm2 Co2 Si2'\n_cell_volume 108.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.32 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_SmCoSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 6.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCoSi\n_chemical_formula_sum 'Sm2 Co2 Si2'\n_cell_volume 108.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.75 0.75 0.32 1.0\n Sm Sm1 1 0.25 0.25 0.68 1.0\n Co Co2 1 0.75 0.25 0.0 1.0\n Co Co3 1 0.25 0.75 0.0 1.0\n Si Si4 1 0.75 0.75 0.82 1.0\n Si Si5 1 0.25 0.25 0.18 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nCo 1 2.9 2 97\nCo 3 2.8 1 61 2 94\nSi 2 3.0 1 60 3 151\nSi 3 2.3 4 53 1 83", + "mbid": "mb-log-kvrh-02931", + "atom_sequences": "Sm Sm Co Co Si Si", + "atom_sequences_plusplus": "Sm Sm Co Co Si Si 3.99 3.99 6.8 90 90 90", + "crystal_text_llm": "4.0 4.0 6.8\n90 90 90\nSm\n0.75 0.75 0.32\nSm\n0.25 0.25 0.68\nCo\n0.75 0.25 0.00\nCo\n0.25 0.75 0.00\nSi\n0.75 0.75 0.82\nSi\n0.25 0.25 0.18", + "slices": "Sm Sm Co Co Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P6_3/mmc\nLu (2a) [Si]1=[Cu][Si]2[Lu]345([Cu]1[Si]=[Cu]2)[Si]1[Cu]5[Si][Cu]4[Si]3[Cu]1\nCu (2c) [Lu]1234[Lu]567[Si]891[Lu]1%104[Lu]4%11%123[Si]325[Lu]2574[Lu]4681[Cu]9%1132[Si]%10%1254\nSi (2d) [Lu]1234[Lu]567[Cu]891[Lu]1%104[Lu]4%11%123[Cu]325[Lu]2574[Lu]4681[Si]9%1132[Cu]%10%1254", + "composition": "Cu2Lu2Si2", + "cif_symmetrized": "data_LuCuSi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LuCuSi\n_chemical_formula_sum 'Lu2 Cu2 Si2'\n_cell_volume 105.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n Si Si2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_LuCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuCuSi\n_chemical_formula_sum 'Lu2 Cu2 Si2'\n_cell_volume 105.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.5 1.0\n Lu Lu5 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.33 0.67 0.25 1.0\n Cu Cu3 1 0.67 0.33 0.75 1.0\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Lu\nLu 1 3.6\nCu 1 3.0 2 53\nCu 1 3.0 3 93 2 136\nSi 3 2.4 1 67 2 -71\nSi 4 2.4 1 67 3 66", + "mbid": "mb-log-kvrh-02936", + "atom_sequences": "Lu Lu Cu Cu Si Si", + "atom_sequences_plusplus": "Lu Lu Cu Cu Si Si 4.11 4.11 7.22 90 90 120", + "crystal_text_llm": "4.1 4.1 7.2\n90 90 120\nLu\n0.00 0.00 0.50\nLu\n0.00 0.00 0.00\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75", + "slices": "Lu Lu Cu Cu Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P4/nmm\nMg (2a) [K][As]1[Mg][As]2[Mg][As][Mg][As]([Mg]1)[Mg]2.[K].[K].[K]\nK (2c) [K][As]1[Mg][As][Mg][As]([Mg][As][Mg]1)[K].[K][As]([K])[K]\nAs (2c) [Mg][As]1[Mg][Mg]1.[Mg][K].[K][K].[K].[K]", + "composition": "As2K2Mg2", + "cif_symmetrized": "data_KMgAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 7.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KMgAs\n_chemical_formula_sum 'K2 Mg2 As2'\n_cell_volume 164.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.36 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.81 1.0\n", + "cif_p1": "data_KMgAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 7.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgAs\n_chemical_formula_sum 'K2 Mg2 As2'\n_cell_volume 164.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.36 1.0\n K K1 1 0.25 0.25 0.64 1.0\n Mg Mg2 1 0.75 0.25 0.0 1.0\n Mg Mg3 1 0.25 0.75 0.0 1.0\n As As4 1 0.75 0.75 0.81 1.0\n As As5 1 0.25 0.25 0.19 1.0\n", + "zmatrix": "K\nK 1 4.0\nMg 1 3.6 2 94\nMg 3 3.2 1 63 2 92\nAs 2 3.5 1 56 3 153\nAs 3 2.7 4 54 1 77", + "mbid": "mb-log-kvrh-02941", + "atom_sequences": "K K Mg Mg As As", + "atom_sequences_plusplus": "K K Mg Mg As As 4.59 4.59 7.83 90 90 90", + "crystal_text_llm": "4.6 4.6 7.8\n90 90 90\nK\n0.75 0.75 0.36\nK\n0.25 0.25 0.64\nMg\n0.75 0.25 0.00\nMg\n0.25 0.75 0.00\nAs\n0.75 0.75 0.81\nAs\n0.25 0.25 0.19", + "slices": "K K Mg Mg As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Pr][Fe]123([Pr])[Si][Pr]4[Si]2[Pr]([Si]1)[Si]34\nPr (2c) [Pr]12[Pr]3[Si]42[Pr]1[Pr]34.[Si]1[Fe]234[Fe]561[Pr]14[Fe]43([Si]2)[Fe]61([Si]5)[Si]4\nSi (2c) [Pr]1[Fe]234[Fe]561[Si]13[Fe]374[Pr]2[Pr]7[Fe]613[Pr]5", + "composition": "Fe2Pr2Si2", + "cif_symmetrized": "data_PrFeSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural PrFeSi\n_chemical_formula_sum 'Pr2 Fe2 Si2'\n_cell_volume 117.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.5 0.31 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.84 1.0\n", + "cif_p1": "data_PrFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrFeSi\n_chemical_formula_sum 'Pr2 Fe2 Si2'\n_cell_volume 117.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.75 0.75 0.31 1.0\n Pr Pr1 1 0.25 0.25 0.69 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si4 1 0.75 0.75 0.84 1.0\n Si Si5 1 0.25 0.25 0.16 1.0\n", + "zmatrix": "Pr\nPr 1 3.9\nFe 1 3.0 2 98\nFe 3 2.9 1 61 2 95\nSi 2 3.1 1 64 3 151\nSi 3 2.3 4 52 1 85", + "mbid": "mb-log-kvrh-02952", + "atom_sequences": "Pr Pr Fe Fe Si Si", + "atom_sequences_plusplus": "Pr Pr Fe Fe Si Si 4.08 4.08 7.09 90 90 90", + "crystal_text_llm": "4.1 4.1 7.1\n90 90 90\nPr\n0.75 0.75 0.31\nPr\n0.25 0.25 0.69\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.84\nSi\n0.25 0.25 0.16", + "slices": "Pr Pr Fe Fe Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o + 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "I4/mcm\nK (2a) [K][K].[K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[K][K].[K][K]", + "composition": "In2K2Te4", + "cif_symmetrized": "data_KInTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.79\n_cell_length_b 8.79\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural KInTe2\n_chemical_formula_sum 'K4 In4 Te8'\n_cell_volume 574.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.18 0.32 0.0 1.0\n", + "cif_p1": "data_KInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 7.24\n_cell_angle_alpha 105.26\n_cell_angle_beta 105.26\n_cell_angle_gamma 118.28\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KInTe2\n_chemical_formula_sum 'K2 In2 Te4'\n_cell_volume 287.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.0 1.0\n K K1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.18 0.32 0.5 1.0\n Te Te5 1 0.32 0.82 0.15 1.0\n Te Te6 1 0.68 0.18 0.85 1.0\n Te Te7 1 0.82 0.68 0.5 1.0\n", + "zmatrix": "K\nK 1 3.7\nIn 1 4.4 2 90\nIn 1 4.4 2 90 3 90\nTe 4 2.9 1 57 3 -50\nTe 4 2.9 2 34 1 -105\nTe 3 2.9 5 74 1 -165\nTe 3 2.9 1 57 2 40", + "mbid": "mb-log-kvrh-02957", + "atom_sequences": "K K In In Te Te Te Te", + "atom_sequences_plusplus": "K K In In Te Te Te Te 7.24 7.24 7.24 105 105 118", + "crystal_text_llm": "7.2 7.2 7.2\n105 105 118\nK\n0.25 0.25 0.00\nK\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.18 0.32 0.50\nTe\n0.32 0.82 0.15\nTe\n0.68 0.18 0.85\nTe\n0.82 0.68 0.50", + "slices": "K K In In Te Te Te Te 0 7 - - - 0 7 o o o 0 6 - o - 0 6 o o - 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o - o 0 4 o o - 0 4 o o o 0 2 - o - 0 2 o o o 0 3 o o o 0 3 o - - 1 4 o o - 1 4 + + o 1 6 o + - 1 6 o o - 1 3 o o - 1 3 + o o 1 2 o + o 1 2 o o - 1 5 o o o 1 5 + o o 1 7 o o - 1 7 o o o 2 5 o - o 2 6 o o o 2 7 o o o 2 4 + o o 3 7 - o o 3 4 o o o 3 5 o o o 3 6 o + o " + }, + { + "local_env": "I4/mmm\nTc (1a) [Pt@@]123[Pt@]45[Pt]672[Pt@]28[Pt]9%105[Pt@]54[Pt@@]41[Pt]1%113[Pt@@]62[Pt]23%11[Pt]654[Tc]7912[Pt]8%1036\nPt (1b) [Pt@]123[Pt@]45[Tc]672[Pt@]28[Tc]9%105[Pt@]54[Pt@@]41[Tc]1%113[Pt@@]62[Pt]23%11[Tc]654[Pt]7912[Pt]8%1036\nPt (2d) [Pt]12345[Pt]678[Pt]9%104[Tc@]48[Pt]8%111[Pt]124[Tc@]24[Pt]%1238[Tc@]7%11[Pt]356[Pt@@]4%12[Tc@@]%103[Pt@@]912", + "composition": "Pt3Tc", + "cif_symmetrized": "data_TcPt3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TcPt3\n_chemical_formula_sum 'Tc2 Pt6'\n_cell_volume 122.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.0 0.5 0.25 1.0\n Pt Pt2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TcPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 132.46\n_cell_angle_beta 132.46\n_cell_angle_gamma 69.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcPt3\n_chemical_formula_sum 'Tc1 Pt3'\n_cell_volume 61.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.75 0.25 0.5 1.0\n Pt Pt2 1 0.25 0.75 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Tc\nPt 1 2.8\nPt 2 2.8 1 60\nPt 2 2.8 3 60 1 110", + "mbid": "mb-log-kvrh-02959", + "atom_sequences": "Tc Pt Pt Pt", + "atom_sequences_plusplus": "Tc Pt Pt Pt 4.86 4.86 4.86 132 132 69", + "crystal_text_llm": "4.9 4.9 4.9\n132 132 69\nTc\n0.00 0.00 0.00\nPt\n0.75 0.25 0.50\nPt\n0.25 0.75 0.50\nPt\n0.50 0.50 0.00", + "slices": "Tc Pt Pt Pt 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P6_3/m\nFe (2c) [N][Fe](=[N])[N]\nN (6h) N#[Fe]\nCa (6h) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6Fe2N6", + "cif_symmetrized": "data_Ca3FeN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ca3FeN3\n_chemical_formula_sum 'Ca6 Fe2 N6'\n_cell_volume 224.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.08 0.36 0.75 1.0\n Fe Fe1 2 0.33 0.67 0.25 1.0\n N N2 6 0.1 0.41 0.25 1.0\n", + "cif_p1": "data_Ca3FeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22\n_cell_length_b 4.98\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3FeN3\n_chemical_formula_sum 'Ca6 Fe2 N6'\n_cell_volume 224.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.73 0.25 0.09 1.0\n Ca Ca1 1 0.36 0.25 0.27 1.0\n Ca Ca2 1 0.92 0.25 0.64 1.0\n Ca Ca3 1 0.27 0.75 0.91 1.0\n Ca Ca4 1 0.64 0.75 0.73 1.0\n Ca Ca5 1 0.08 0.75 0.36 1.0\n Fe Fe6 1 0.67 0.75 0.33 1.0\n Fe Fe7 1 0.33 0.25 0.67 1.0\n N N8 1 0.69 0.75 0.1 1.0\n N N9 1 0.41 0.75 0.3 1.0\n N N10 1 0.89 0.75 0.59 1.0\n N N11 1 0.31 0.25 0.9 1.0\n N N12 1 0.59 0.25 0.7 1.0\n N N13 1 0.11 0.25 0.41 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 3.5 2 60\nCa 2 5.5 3 86 1 -153\nCa 3 3.4 4 24 2 97\nCa 2 3.4 4 38 5 -104\nFe 5 2.9 2 55 1 29\nFe 2 2.9 5 55 4 -29\nN 7 1.8 1 51 2 -137\nN 7 1.8 2 51 6 -10\nN 7 1.8 5 58 3 -57\nN 8 1.8 4 51 5 137\nN 8 1.8 5 51 3 10\nN 8 1.8 2 58 6 57", + "mbid": "mb-log-kvrh-02961", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Fe Fe N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Fe Fe N N N N N N 7.22 4.98 7.22 90 119 90", + "crystal_text_llm": "7.2 5.0 7.2\n90 119 90\nCa\n0.73 0.25 0.09\nCa\n0.36 0.25 0.27\nCa\n0.92 0.25 0.64\nCa\n0.27 0.75 0.91\nCa\n0.64 0.75 0.73\nCa\n0.08 0.75 0.36\nFe\n0.67 0.75 0.33\nFe\n0.33 0.25 0.67\nN\n0.69 0.75 0.10\nN\n0.41 0.75 0.30\nN\n0.89 0.75 0.59\nN\n0.31 0.25 0.90\nN\n0.59 0.25 0.70\nN\n0.11 0.25 0.41", + "slices": "Ca Ca Ca Ca Ca Ca Fe Fe N N N N N N 0 8 o - o 0 8 o o o 0 12 o o - 0 7 o o - 0 11 o o - 0 13 + o o 1 11 o o - 1 13 o o o 1 7 o o o 1 9 o - o 1 9 o o o 1 12 o o o 2 10 o - o 2 10 o o o 2 12 o o o 2 13 + o o 2 7 + o o 2 11 + o o 3 10 - o o 3 11 o o o 3 11 o + o 3 8 o o + 3 9 o o + 3 6 o o + 4 12 o o o 4 12 o + o 4 9 o o o 4 10 o o o 4 6 o o o 4 8 o o + 5 8 - o o 5 10 - o o 5 6 - o o 5 13 o o o 5 13 o + o 5 9 o o o 6 9 o o o 6 8 o o o 6 10 o o o 7 13 o o o 7 11 o o o 7 12 o o o " + }, + { + "local_env": "P3m1\nBa (1a) [H].[Si].[Si].[Si].[BaH2]\nSi (1b) [Ga][Si]([Ba])([Ba])([Ba])([Ga])[Ga]\nGa (1c) [GaH]\nH (1c) [GaH]", + "composition": "BaGaHSi", + "cif_symmetrized": "data_BaGaSiH\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural BaGaSiH\n_chemical_formula_sum 'Ba1 Ga1 Si1 H1'\n_cell_volume 84.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.46 1.0\n H H3 1 0.67 0.33 0.88 1.0\n", + "cif_p1": "data_BaGaSiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaSiH\n_chemical_formula_sum 'Ba1 Ga1 Si1 H1'\n_cell_volume 84.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.46 1.0\n H H3 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Ba\nGa 1 3.8\nSi 2 2.5 1 63\nH 2 1.8 3 100 1 -140", + "mbid": "mb-log-kvrh-02968", + "atom_sequences": "Ba Ga Si H", + "atom_sequences_plusplus": "Ba Ga Si H 4.3 4.3 5.27 90 90 120", + "crystal_text_llm": "4.3 4.3 5.3\n90 90 120\nBa\n0.00 0.00 0.00\nGa\n0.67 0.33 0.54\nSi\n0.33 0.67 0.46\nH\n0.67 0.33 0.88", + "slices": "Ba Ga Si H 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 1 2 + o o 1 2 o - o 1 2 o o o " + }, + { + "local_env": "P4_2/mnm\nOs (2a) [O][Os]([O])([O])([O])([O])[O]\nO (4f) [Os]O[Os]O[Os]", + "composition": "O4Os2", + "cif_symmetrized": "data_OsO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural OsO2\n_chemical_formula_sum 'Os2 O4'\n_cell_volume 65.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 2 0.0 0.0 0.0 1.0\n O O1 4 0.19 0.81 0.5 1.0\n", + "cif_p1": "data_OsO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsO2\n_chemical_formula_sum 'Os2 O4'\n_cell_volume 65.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.19 0.81 1.0\n O O3 1 0.5 0.81 0.19 1.0\n O O4 1 0.0 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.69 1.0\n", + "zmatrix": "Os\nOs 1 3.6\nO 1 2.0 2 90\nO 1 2.0 3 180 2 -53\nO 2 2.0 1 27 4 -90\nO 1 2.0 5 74 4 90", + "mbid": "mb-log-kvrh-02972", + "atom_sequences": "Os Os O O O O", + "atom_sequences_plusplus": "Os Os O O O O 3.22 4.52 4.52 90 90 90", + "crystal_text_llm": "3.2 4.5 4.5\n90 90 90\nOs\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.19 0.81\nO\n0.50 0.81 0.19\nO\n0.00 0.31 0.31\nO\n0.00 0.69 0.69", + "slices": "Os Os O O O O 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "P-3m1\nZr (1a) [Cu]1P2[Cu]P3[Zr]452(P1[Cu]3)P1[Cu]P5[Cu]P4[Cu]1\nCu (2d) [Cu]1[P][Cu]2345[P]1([Cu]2[P]5)[Cu]3[P]4\nP (2d) [Zr]12[Zr]3[Cu@@]41[Cu@@]15[Cu@]62P245[Cu@]31[Zr]62", + "composition": "Cu2P2Zr", + "cif_symmetrized": "data_Zr(CuP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Zr(CuP)2\n_chemical_formula_sum 'Zr1 Cu2 P2'\n_cell_volume 77.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.64 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Zr(CuP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr(CuP)2\n_chemical_formula_sum 'Zr1 Cu2 P2'\n_cell_volume 77.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.67 0.33 0.36 1.0\n Cu Cu3 1 0.33 0.67 0.64 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Zr\nCu 1 3.1\nCu 2 2.8 1 99\nP 3 2.3 2 55 1 142\nP 2 2.3 3 55 1 38", + "mbid": "mb-log-kvrh-03006", + "atom_sequences": "Zr Cu Cu P P", + "atom_sequences_plusplus": "Zr Cu Cu P P 3.82 3.82 6.17 90 90 120", + "crystal_text_llm": "3.8 3.8 6.2\n90 90 119\nZr\n0.00 0.00 0.00\nCu\n0.67 0.33 0.36\nCu\n0.33 0.67 0.64\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Zr Cu Cu P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRe (3c) [N][Re]([N])([N])[N]\nN (3d) [Re]12[Re]3[N]42[Re]1[Re]34", + "composition": "N3Re3", + "cif_symmetrized": "data_ReN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ReN\n_chemical_formula_sum 'Re3 N3'\n_cell_volume 67.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 3 0.0 0.5 0.5 1.0\n N N1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ReN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReN\n_chemical_formula_sum 'Re3 N3'\n_cell_volume 67.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.5 0.5 0.0 1.0\n Re Re1 1 0.5 0.0 0.5 1.0\n Re Re2 1 0.0 0.5 0.5 1.0\n N N3 1 0.0 0.0 0.5 1.0\n N N4 1 0.0 0.5 0.0 1.0\n N N5 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 1 2.9 2 60\nN 2 2.0 3 45 1 -125\nN 1 2.0 3 45 4 90\nN 1 2.0 2 45 4 -90", + "mbid": "mb-log-kvrh-03018", + "atom_sequences": "Re Re Re N N N", + "atom_sequences_plusplus": "Re Re Re N N N 4.07 4.07 4.07 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nRe\n0.50 0.50 0.00\nRe\n0.50 0.00 0.50\nRe\n0.00 0.50 0.50\nN\n0.00 0.00 0.50\nN\n0.00 0.50 0.00\nN\n0.50 0.00 0.00", + "slices": "Re Re Re N N N 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o o + 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o o + " + }, + { + "local_env": "Pm-3m\nSn (1a) [Pt@@]123[Pt@]45[Pt@@]61[Pt@]17[Pt]892[Pt]2%103[Pt@@]34[Pt@]45[Pt@@]61[Pt@@]14[Pt]479[Sn@@]82[Pt]%10314\nPt (3c) [Pt]1234[Pt]567[Sn@@]83[Pt]39%10[Sn@@]%112[Pt@@]21[Pt@@]16[Sn@]67[Pt]78%10[Pt]8453[Pt]39%11[Sn@]21[Pt]6783", + "composition": "Pt3Sn", + "cif_symmetrized": "data_SnPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SnPt3\n_chemical_formula_sum 'Sn1 Pt3'\n_cell_volume 67.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SnPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPt3\n_chemical_formula_sum 'Sn1 Pt3'\n_cell_volume 67.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sn\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-03027", + "atom_sequences": "Sn Pt Pt Pt", + "atom_sequences_plusplus": "Sn Pt Pt Pt 4.07 4.07 4.07 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSn\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Sn Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nN (2c) [Li][N]([Ti])([Ti])[Li].[Li]\nLi (2c) [Li][N].[N].[N].[N].[N]\nN (4g) [Li][Ti][N]([Ti])([Ti])[Ti]\nTi (4g) [N][Ti]([N])([N])([N])[N]", + "composition": "Li2N6Ti4", + "cif_symmetrized": "data_LiTi2N3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.4\n_cell_length_b 6.29\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LiTi2N3\n_chemical_formula_sum 'Li4 Ti8 N12'\n_cell_volume 272.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.35 0.25 1.0\n Ti Ti1 8 0.16 0.17 0.75 1.0\n N N2 8 0.18 0.15 0.25 1.0\n N N3 4 0.0 0.3 0.75 1.0\n", + "cif_p1": "data_LiTi2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.08\n_cell_length_b 6.29\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTi2N3\n_chemical_formula_sum 'Li2 Ti4 N6'\n_cell_volume 136.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.65 0.43 1.0\n Li Li1 1 0.0 0.35 0.93 1.0\n Ti Ti2 1 0.32 0.33 0.43 1.0\n Ti Ti3 1 0.68 0.01 0.43 1.0\n Ti Ti4 1 0.68 0.67 0.93 1.0\n Ti Ti5 1 0.32 0.99 0.93 1.0\n N N6 1 0.36 0.33 0.93 1.0\n N N7 1 0.64 0.97 0.93 1.0\n N N8 1 0.64 0.67 0.43 1.0\n N N9 1 0.36 0.03 0.43 1.0\n N N10 1 0.0 0.7 0.93 1.0\n N N11 1 0.0 0.3 0.43 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nTi 2 2.9 1 74\nTi 3 3.6 2 129 1 179\nTi 3 2.9 2 74 1 104\nTi 1 2.9 2 74 5 -55\nN 5 2.0 3 45 2 50\nN 6 2.0 5 24 7 -180\nN 3 2.0 5 45 8 64\nN 4 2.0 3 24 7 93\nN 6 1.9 1 46 2 -46\nN 3 1.9 2 46 1 -46", + "mbid": "mb-log-kvrh-03036", + "atom_sequences": "Li Li Ti Ti Ti Ti N N N N N N", + "atom_sequences_plusplus": "Li Li Ti Ti Ti Ti N N N N N N 6.08 6.29 4.16 90 90 121", + "crystal_text_llm": "6.1 6.3 4.2\n90 90 121\nLi\n0.00 0.65 0.43\nLi\n0.00 0.35 0.93\nTi\n0.32 0.33 0.43\nTi\n0.68 0.01 0.43\nTi\n0.68 0.67 0.93\nTi\n0.32 0.99 0.93\nN\n0.36 0.33 0.93\nN\n0.64 0.97 0.93\nN\n0.64 0.67 0.43\nN\n0.36 0.03 0.43\nN\n0.00 0.70 0.93\nN\n0.00 0.30 0.43", + "slices": "Li Li Ti Ti Ti Ti N N N N N N 0 10 o o - 0 10 o o o 0 8 - o o 0 11 o o o 0 9 o + o 1 7 - - o 1 10 o o o 1 11 o o o 1 11 o o + 1 6 o o o 2 11 o o o 2 9 o o o 2 6 o o - 2 6 o o o 2 8 o o o 3 7 o - - 3 7 o - o 3 9 o o o 3 8 o - o 3 11 + o o 4 6 o o o 4 8 o o o 4 8 o o + 4 7 o o o 4 10 + o o 5 10 o o o 5 6 o + o 5 7 o o o 5 9 o + o 5 9 o + + " + }, + { + "local_env": "P-1\nN (2i) [Al]N([Sr])[Al]\nN (2i) [Al][N]1([Sr])[Al][Al]1\nN (2i) [Al][N]1([Sr])[Al][Al]1\nAl (2i) [N][Al]([N])([N])[N]\nAl (2i) [N][Al]([N])([N])[N]\nAl (2i) [N][Al]([N])([N])[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N].[N]\nN (2i) [Sr][Al@]12[Sr][Al]1[N]2([Sr])[Sr]\nN (2i) [Sr][N]1([Sr])[Al][Al]1", + "composition": "Al6N10Sr6", + "cif_symmetrized": "data_Sr3Al3N5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.78\n_cell_length_b 7.3\n_cell_length_c 8.64\n_cell_angle_alpha 108.89\n_cell_angle_beta 102.66\n_cell_angle_gamma 96.1\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr3Al3N5\n_chemical_formula_sum 'Sr6 Al6 N10'\n_cell_volume 330.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.19 0.58 0.39 1.0\n Sr Sr1 2 0.33 0.14 0.12 1.0\n Sr Sr2 2 0.34 0.34 0.79 1.0\n Al Al3 2 0.09 0.68 0.03 1.0\n Al Al4 2 0.11 0.89 0.71 1.0\n Al Al5 2 0.3 0.04 0.42 1.0\n N N6 2 0.05 0.89 0.22 1.0\n N N7 2 0.17 0.28 0.47 1.0\n N N8 2 0.22 0.78 0.88 1.0\n N N9 2 0.23 0.48 0.09 1.0\n N N10 2 0.38 0.95 0.61 1.0\n", + "cif_p1": "data_Sr3Al3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 7.3\n_cell_length_c 8.64\n_cell_angle_alpha 108.89\n_cell_angle_beta 102.66\n_cell_angle_gamma 96.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Al3N5\n_chemical_formula_sum 'Sr6 Al6 N10'\n_cell_volume 330.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.81 0.42 0.61 1.0\n Sr Sr1 1 0.19 0.58 0.39 1.0\n Sr Sr2 1 0.67 0.86 0.88 1.0\n Sr Sr3 1 0.33 0.14 0.12 1.0\n Sr Sr4 1 0.66 0.66 0.21 1.0\n Sr Sr5 1 0.34 0.34 0.79 1.0\n Al Al6 1 0.91 0.32 0.97 1.0\n Al Al7 1 0.09 0.68 0.03 1.0\n Al Al8 1 0.7 0.96 0.58 1.0\n Al Al9 1 0.3 0.04 0.42 1.0\n Al Al10 1 0.11 0.89 0.71 1.0\n Al Al11 1 0.89 0.11 0.29 1.0\n N N12 1 0.95 0.11 0.78 1.0\n N N13 1 0.05 0.89 0.22 1.0\n N N14 1 0.83 0.72 0.53 1.0\n N N15 1 0.17 0.28 0.47 1.0\n N N16 1 0.77 0.52 0.91 1.0\n N N17 1 0.23 0.48 0.09 1.0\n N N18 1 0.38 0.95 0.61 1.0\n N N19 1 0.62 0.05 0.39 1.0\n N N20 1 0.22 0.78 0.88 1.0\n N N21 1 0.78 0.22 0.12 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 1 3.6 2 66\nSr 2 3.6 1 66 3 -180\nSr 2 3.5 4 64 1 76\nSr 1 3.5 3 64 2 -76\nAl 6 3.4 1 59 3 -96\nAl 5 3.4 2 59 4 96\nAl 3 3.0 5 28 2 -112\nAl 4 3.0 6 28 1 112\nAl 2 3.1 3 51 9 -104\nAl 1 3.1 4 51 10 104\nN 7 1.9 1 67 6 112\nN 8 1.9 2 67 5 -112\nN 9 1.9 1 23 5 -44\nN 10 1.9 2 23 6 44\nN 7 1.9 6 47 1 56\nN 8 1.9 5 47 2 -56\nN 9 2.0 11 11 2 87\nN 10 2.0 12 11 1 -87\nN 11 1.9 3 52 19 171\nN 12 1.9 4 52 20 -171", + "mbid": "mb-log-kvrh-03042", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Al Al Al Al Al Al N N N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Al Al Al Al Al Al N N N N N N N N N N 5.78 7.3 8.64 108 102 96", + "crystal_text_llm": "5.8 7.3 8.6\n108 102 96\nSr\n0.81 0.42 0.61\nSr\n0.19 0.58 0.39\nSr\n0.67 0.86 0.88\nSr\n0.33 0.14 0.12\nSr\n0.66 0.66 0.21\nSr\n0.34 0.34 0.79\nAl\n0.91 0.32 0.97\nAl\n0.09 0.68 0.03\nAl\n0.70 0.96 0.58\nAl\n0.30 0.04 0.42\nAl\n0.11 0.89 0.71\nAl\n0.89 0.11 0.29\nN\n0.95 0.11 0.78\nN\n0.05 0.89 0.22\nN\n0.83 0.72 0.53\nN\n0.17 0.28 0.47\nN\n0.77 0.52 0.91\nN\n0.23 0.48 0.09\nN\n0.38 0.95 0.61\nN\n0.62 0.05 0.39\nN\n0.22 0.78 0.88\nN\n0.78 0.22 0.12", + "slices": "Sr Sr Sr Sr Sr Sr Al Al Al Al Al Al N N N N N N N N N N 0 19 o o o 0 14 o o o 0 16 o o o 0 15 + o o 0 11 o o o 0 12 o o o 0 20 + o o 1 21 - o o 1 13 o o o 1 10 o o o 1 14 - o o 1 17 o o o 1 15 o o o 1 18 o o o 2 20 o o o 2 20 + o o 2 18 o o o 2 10 o o o 2 10 + o o 2 14 o o o 2 7 + o + 2 16 o o o 2 12 o + o 2 6 o + o 2 8 o o o 2 13 + o + 2 21 o + + 2 11 o + + 3 20 o - - 3 10 o - - 3 12 - o - 3 9 o o o 3 13 o - o 3 7 o - o 3 11 - o o 3 11 o o o 3 17 o o o 3 6 - o - 3 15 o o o 3 21 - o o 3 21 o o o 3 19 o o o 4 17 o o o 4 19 o + o 4 8 o o o 4 16 o o - 4 13 + o o 4 14 o o o 5 15 o o o 5 12 - o o 5 17 o o + 5 9 o o o 5 18 o - o 5 16 o o o 6 21 o o + 6 16 o o o 6 12 o o o 6 17 + o + 7 16 - o - 7 13 o o o 7 17 o o o 7 20 o o - 8 18 o o o 8 19 o + o 8 14 o o o 8 12 o + o 9 13 o - o 9 15 o o o 9 18 o - o 9 19 o o o 10 14 - o o 10 12 - + o 10 20 o o o 10 18 o o o 11 19 o o o 11 21 o o o 11 13 + - o 11 15 + o o " + }, + { + "local_env": "Pnma\nMn (4b) [O][Mn]([O])([O])([O])([O])[O]\nYb (4c) [O][Yb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Yb][Yb]1[Mn]O[Mn]1\nO (8d) O1[Mn]2[Yb]3[Mn]41[Yb]2[Yb]34", + "composition": "Mn4O12Yb4", + "cif_symmetrized": "data_YbMnO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.37\n_cell_length_b 7.47\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbMnO3\n_chemical_formula_sum 'Yb4 Mn4 O12'\n_cell_volume 210.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.05 0.25 0.99 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.54 0.2 1.0\n O O3 4 0.02 0.75 0.58 1.0\n", + "cif_p1": "data_YbMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.37\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbMnO3\n_chemical_formula_sum 'Yb4 Mn4 O12'\n_cell_volume 210.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb16 1 0.01 0.95 0.75 1.0\n Yb Yb17 1 0.51 0.55 0.25 1.0\n Yb Yb18 1 0.49 0.45 0.75 1.0\n Yb Yb19 1 0.99 0.05 0.25 1.0\n Mn Mn12 1 0.5 0.0 0.5 1.0\n Mn Mn13 1 0.0 0.5 0.5 1.0\n Mn Mn14 1 0.0 0.5 0.0 1.0\n Mn Mn15 1 0.5 0.0 0.0 1.0\n O O0 1 0.7 0.3 0.46 1.0\n O O1 1 0.2 0.2 0.54 1.0\n O O2 1 0.8 0.8 0.04 1.0\n O O3 1 0.3 0.7 0.96 1.0\n O O4 1 0.3 0.7 0.54 1.0\n O O5 1 0.8 0.8 0.46 1.0\n O O6 1 0.2 0.2 0.96 1.0\n O O7 1 0.7 0.3 0.04 1.0\n O O8 1 0.08 0.48 0.25 1.0\n O O9 1 0.58 0.02 0.75 1.0\n O O10 1 0.42 0.98 0.25 1.0\n O O11 1 0.92 0.52 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 5.0\nYb 1 3.7 2 49\nYb 2 3.7 3 85 1 -180\nMn 3 3.0 4 37 2 98\nMn 1 3.0 3 56 2 49\nMn 2 3.3 6 69 5 114\nMn 4 3.2 2 61 5 84\nO 5 1.9 2 38 4 58\nO 6 1.9 5 14 3 -88\nO 2 2.5 9 118 4 -52\nO 3 2.3 1 43 6 -146\nO 6 1.9 3 46 1 59\nO 2 2.5 9 69 13 67\nO 3 2.5 12 69 10 -60\nO 8 1.9 2 38 4 -58\nO 6 1.9 7 14 2 -20\nO 5 1.9 3 50 10 -124\nO 2 2.3 11 68 14 72\nO 3 2.3 14 54 9 88", + "mbid": "mb-log-kvrh-03060", + "atom_sequences": "Yb Yb Yb Yb Mn Mn Mn Mn O O O O O O O O O O O O", + "atom_sequences_plusplus": "Yb Yb Yb Yb Mn Mn Mn Mn O O O O O O O O O O O O 5.24 5.37 7.47 90 90 90", + "crystal_text_llm": "5.2 5.4 7.5\n90 90 90\nYb\n0.01 0.95 0.75\nYb\n0.51 0.55 0.25\nYb\n0.49 0.45 0.75\nYb\n0.99 0.05 0.25\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.00\nO\n0.70 0.30 0.46\nO\n0.20 0.20 0.54\nO\n0.80 0.80 0.04\nO\n0.30 0.70 0.96\nO\n0.30 0.70 0.54\nO\n0.80 0.80 0.46\nO\n0.20 0.20 0.96\nO\n0.70 0.30 0.04\nO\n0.08 0.48 0.25\nO\n0.58 0.02 0.75\nO\n0.42 0.98 0.25\nO\n0.92 0.52 0.75", + "slices": "Yb Yb Yb Yb Mn Mn Mn Mn O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 18 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 19 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 19 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 18 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "I4/mmm\nHg (1a) [O][Hg][O]\nRb (2e) [O][Rb].[O].[O].[O].[O]\nO (2e) [Rb]O[Hg]", + "composition": "HgO2Rb2", + "cif_symmetrized": "data_Rb2HgO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 14.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2HgO2\n_chemical_formula_sum 'Rb4 Hg2 O4'\n_cell_volume 259.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.33 1.0\n Hg Hg1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Rb2HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.81\n_cell_angle_alpha 105.75\n_cell_angle_beta 105.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2HgO2\n_chemical_formula_sum 'Rb2 Hg1 O2'\n_cell_volume 129.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.67 0.67 0.33 1.0\n Rb Rb3 1 0.33 0.33 0.67 1.0\n Hg Hg4 1 0.0 0.0 0.0 1.0\n O O0 1 0.86 0.86 0.72 1.0\n O O1 1 0.14 0.14 0.28 1.0\n", + "zmatrix": "Rb\nRb 1 3.8\nHg 1 3.8 2 77\nO 1 2.8 2 51 3 -180\nO 3 2.0 2 0 1 180", + "mbid": "mb-log-kvrh-03061", + "atom_sequences": "Rb Rb Hg O O", + "atom_sequences_plusplus": "Rb Rb Hg O O 4.24 4.24 7.81 105 105 90", + "crystal_text_llm": "4.2 4.2 7.8\n105 105 89\nRb\n0.67 0.67 0.33\nRb\n0.33 0.33 0.67\nHg\n0.00 0.00 0.00\nO\n0.86 0.86 0.72\nO\n0.14 0.14 0.28", + "slices": "Rb Rb Hg O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "Pmn2_1\nO (2a) [Li]O[V].[Li].[Li]\nO (2a) [Li]O[V].[Li].[Li]\nLi (2a) [Li][O].[O].[O].[O]\nV (2a) [O][V]([O])([O])[O]\nO (4b) [Li]O[V].[Li].[Li]\nLi (4b) [Li][O].[O].[O].[O]", + "composition": "Li6O8V2", + "cif_symmetrized": "data_Li3VO4\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 6.4\n_cell_length_b 5.51\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Li3VO4\n_chemical_formula_sum 'Li6 V2 O8'\n_cell_volume 177.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.67 0.01 1.0\n Li Li1 2 0.0 0.83 0.51 1.0\n V V2 2 0.0 0.17 0.0 1.0\n O O3 4 0.23 0.32 0.11 1.0\n O O4 2 0.0 0.17 0.66 1.0\n O O5 2 0.0 0.87 0.11 1.0\n", + "cif_p1": "data_Li3VO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.51\n_cell_length_c 6.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3VO4\n_chemical_formula_sum 'Li6 V2 O8'\n_cell_volume 177.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.67 0.75 1.0\n Li Li1 1 0.51 0.33 0.75 1.0\n Li Li2 1 0.51 0.33 0.25 1.0\n Li Li3 1 0.01 0.67 0.25 1.0\n Li Li4 1 0.01 0.17 0.5 1.0\n Li Li5 1 0.51 0.83 0.0 1.0\n V V14 1 0.0 0.17 0.0 1.0\n V V15 1 0.5 0.83 0.5 1.0\n O O6 1 0.11 0.32 0.77 1.0\n O O7 1 0.66 0.17 0.0 1.0\n O O8 1 0.11 0.32 0.23 1.0\n O O9 1 0.61 0.68 0.73 1.0\n O O10 1 0.61 0.68 0.27 1.0\n O O11 1 0.61 0.13 0.5 1.0\n O O12 1 0.11 0.87 0.0 1.0\n O O13 1 0.16 0.83 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.2 1 91\nLi 3 3.1 1 46 2 180\nLi 3 3.1 2 59 4 -56\nLi 4 3.1 3 62 5 180\nV 3 3.2 4 61 5 71\nV 1 3.1 4 59 2 56\nO 1 2.0 2 39 5 43\nO 3 2.0 7 76 6 -88\nO 7 1.8 4 35 3 37\nO 8 1.8 2 35 1 102\nO 8 1.8 3 35 6 -32\nO 2 2.0 3 38 5 95\nO 4 2.0 6 40 13 168\nO 8 1.7 1 36 4 34", + "mbid": "mb-log-kvrh-03062", + "atom_sequences": "Li Li Li Li Li Li V V O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li V V O O O O O O O O 5.04 5.51 6.4 90 90 90", + "crystal_text_llm": "5.0 5.5 6.4\n90 90 90\nLi\n0.01 0.67 0.75\nLi\n0.51 0.33 0.75\nLi\n0.51 0.33 0.25\nLi\n0.01 0.67 0.25\nLi\n0.01 0.17 0.50\nLi\n0.51 0.83 0.00\nV\n0.00 0.17 0.00\nV\n0.50 0.83 0.50\nO\n0.11 0.32 0.77\nO\n0.66 0.17 0.00\nO\n0.11 0.32 0.23\nO\n0.61 0.68 0.73\nO\n0.61 0.68 0.27\nO\n0.61 0.13 0.50\nO\n0.11 0.87 0.00\nO\n0.16 0.83 0.50", + "slices": "Li Li Li Li Li Li V V O O O O O O O O 0 11 - o o 0 8 o o o 0 15 o o o 0 14 o o + 1 8 o o o 1 13 o o o 1 9 o o + 1 11 o o o 2 10 o o o 2 9 o o o 2 13 o o o 2 12 o o o 3 12 - o o 3 10 o o o 3 14 o o o 3 15 o o o 4 13 - o o 4 15 o - o 4 10 o o o 4 8 o o o 5 14 o o o 5 11 o o - 5 12 o o o 5 9 o + o 6 9 - o o 6 14 o - o 6 8 o o - 6 10 o o o 7 15 o o o 7 12 o o o 7 11 o o o 7 13 o + o " + }, + { + "local_env": "P4_2/mbc\nMn (4d) [O][Mn]([O])([O])([O])([O])[O]\nO (8g) [Sb]O[Sb].[Mn]\nO (8h) [Mn]O[Sb].[Mn]\nSb (8h) [O][Sb]([O])[O]", + "composition": "Mn4O16Sb8", + "cif_symmetrized": "data_Mn(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.86\n_cell_length_b 8.86\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Mn(SbO2)2\n_chemical_formula_sum 'Mn4 Sb8 O16'\n_cell_volume 485.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.17 0.82 0.5 1.0\n O O2 8 0.1 0.64 0.0 1.0\n O O3 8 0.18 0.32 0.25 1.0\n", + "cif_p1": "data_Mn(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.17\n_cell_length_b 8.86\n_cell_length_c 8.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(SbO2)2\n_chemical_formula_sum 'Mn4 Sb8 O16'\n_cell_volume 485.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn16 1 0.25 0.0 0.5 1.0\n Mn Mn17 1 0.75 0.5 0.0 1.0\n Mn Mn18 1 0.75 0.0 0.5 1.0\n Mn Mn19 1 0.25 0.5 0.0 1.0\n Sb Sb20 1 0.0 0.82 0.83 1.0\n Sb Sb21 1 0.5 0.17 0.82 1.0\n Sb Sb22 1 0.5 0.83 0.18 1.0\n Sb Sb23 1 0.0 0.18 0.17 1.0\n Sb Sb24 1 0.0 0.68 0.33 1.0\n Sb Sb25 1 0.0 0.32 0.67 1.0\n Sb Sb26 1 0.5 0.67 0.68 1.0\n Sb Sb27 1 0.5 0.33 0.32 1.0\n O O0 1 0.5 0.86 0.4 1.0\n O O1 1 0.5 0.14 0.6 1.0\n O O2 1 0.0 0.4 0.14 1.0\n O O3 1 0.0 0.6 0.86 1.0\n O O4 1 0.0 0.9 0.36 1.0\n O O5 1 0.5 0.64 0.9 1.0\n O O6 1 0.5 0.36 0.1 1.0\n O O7 1 0.0 0.1 0.64 1.0\n O O8 1 0.75 0.68 0.18 1.0\n O O9 1 0.25 0.82 0.68 1.0\n O O10 1 0.25 0.18 0.32 1.0\n O O11 1 0.75 0.32 0.82 1.0\n O O12 1 0.25 0.68 0.18 1.0\n O O13 1 0.75 0.82 0.68 1.0\n O O14 1 0.75 0.18 0.32 1.0\n O O15 1 0.25 0.32 0.82 1.0\n", + "zmatrix": "Mn\nMn 1 7.0\nMn 1 3.1 2 64\nMn 2 3.1 1 64 3 180\nSb 1 8.0 4 67 3 102\nSb 1 3.6 3 64 5 -40\nSb 2 3.7 4 65 5 -40\nSb 4 3.6 1 31 2 149\nSb 7 3.6 4 61 5 -18\nSb 1 3.6 6 61 9 -36\nSb 5 3.6 9 63 10 73\nSb 2 3.6 4 64 8 -34\nO 7 2.0 11 25 9 105\nO 6 2.0 3 33 1 -41\nO 8 2.0 4 33 9 26\nO 5 2.0 10 25 11 -105\nO 9 2.0 13 62 7 -100\nO 11 2.0 16 62 5 100\nO 12 2.0 2 33 4 41\nO 10 2.0 1 33 14 -134\nO 7 2.0 2 33 13 38\nO 5 2.0 11 28 16 -147\nO 8 2.0 12 28 1 0\nO 6 2.0 14 95 18 -49\nO 9 2.0 7 28 4 0\nO 11 2.0 18 95 13 49\nO 12 2.0 3 33 19 -38\nO 6 2.0 10 28 14 147", + "mbid": "mb-log-kvrh-03063", + "atom_sequences": "Mn Mn Mn Mn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 6.17 8.86 8.86 90 90 90", + "crystal_text_llm": "6.2 8.9 8.9\n90 90 90\nMn\n0.25 0.00 0.50\nMn\n0.75 0.50 0.00\nMn\n0.75 0.00 0.50\nMn\n0.25 0.50 0.00\nSb\n0.00 0.82 0.83\nSb\n0.50 0.17 0.82\nSb\n0.50 0.83 0.18\nSb\n0.00 0.18 0.17\nSb\n0.00 0.68 0.33\nSb\n0.00 0.32 0.67\nSb\n0.50 0.67 0.68\nSb\n0.50 0.33 0.32\nO\n0.50 0.86 0.40\nO\n0.50 0.14 0.60\nO\n0.00 0.40 0.14\nO\n0.00 0.60 0.86\nO\n0.00 0.90 0.36\nO\n0.50 0.64 0.90\nO\n0.50 0.36 0.10\nO\n0.00 0.10 0.64\nO\n0.75 0.68 0.18\nO\n0.25 0.82 0.68\nO\n0.25 0.18 0.32\nO\n0.75 0.32 0.82\nO\n0.25 0.68 0.18\nO\n0.75 0.82 0.68\nO\n0.75 0.18 0.32\nO\n0.25 0.32 0.82", + "slices": "Mn Mn Mn Mn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 16 o - o 0 19 o o o 0 12 o - o 0 21 o - o 0 22 o o o 0 13 o o o 1 18 o o o 1 17 o o - 1 23 o o - 1 14 + o o 1 15 + o - 1 20 o o o 2 12 o - o 2 13 o o o 2 16 + - o 2 25 o - o 2 26 o o o 2 19 + o o 3 14 o o o 3 15 o o - 3 27 o o - 3 18 o o o 3 17 o o - 3 24 o o o 4 25 - o o 4 15 o o o 4 21 o o o 5 27 o o o 5 13 o o o 5 23 o o o 6 24 o o o 6 20 o o o 6 12 o o o 7 26 - o o 7 22 o o o 7 14 o o o 8 20 - o o 8 24 o o o 8 16 o o o 9 23 - o o 9 19 o o o 9 27 o o o 10 21 o o o 10 17 o o o 10 25 o o o 11 22 o o o 11 26 o o o 11 18 o o o " + }, + { + "local_env": "I4_1/amd\nSc (2a) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nV (2b) [O][V]([O])([O])[O]\nO (8h) [Sc][V]O[Sc]", + "composition": "O8Sc2V2", + "cif_symmetrized": "data_ScVO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.87\n_cell_length_b 6.87\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ScVO4\n_chemical_formula_sum 'Sc4 V4 O16'\n_cell_volume 292.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.0 1.0\n V V1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.19 0.32 1.0\n", + "cif_p1": "data_ScVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 106.88\n_cell_angle_beta 106.88\n_cell_angle_gamma 114.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScVO4\n_chemical_formula_sum 'Sc2 V2 O8'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc8 1 0.88 0.12 0.75 1.0\n Sc Sc9 1 0.12 0.88 0.25 1.0\n V V10 1 0.62 0.38 0.25 1.0\n V V11 1 0.38 0.62 0.75 1.0\n O O0 1 0.8 0.75 0.44 1.0\n O O1 1 0.36 0.8 0.56 1.0\n O O2 1 0.75 0.8 0.94 1.0\n O O3 1 0.8 0.36 0.06 1.0\n O O4 1 0.64 0.2 0.44 1.0\n O O5 1 0.2 0.25 0.56 1.0\n O O6 1 0.2 0.64 0.94 1.0\n O O7 1 0.25 0.2 0.06 1.0\n", + "zmatrix": "Sc\nSc 1 7.8\nV 1 3.8 2 28\nV 3 3.8 2 50 1 0\nO 3 1.7 4 64 2 68\nO 4 1.7 2 16 5 41\nO 4 1.7 6 100 5 46\nO 3 1.7 5 100 1 -109\nO 3 1.7 1 16 8 127\nO 4 1.7 7 114 6 123\nO 4 1.7 10 100 6 123\nO 3 1.7 9 100 5 -123", + "mbid": "mb-log-kvrh-03069", + "atom_sequences": "Sc Sc V V O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc V V O O O O O O O O 5.76 5.76 5.76 106 106 114", + "crystal_text_llm": "5.8 5.8 5.8\n106 106 114\nSc\n0.88 0.12 0.75\nSc\n0.12 0.88 0.25\nV\n0.62 0.38 0.25\nV\n0.38 0.62 0.75\nO\n0.80 0.75 0.44\nO\n0.36 0.80 0.56\nO\n0.75 0.80 0.94\nO\n0.80 0.36 0.06\nO\n0.64 0.20 0.44\nO\n0.20 0.25 0.56\nO\n0.20 0.64 0.94\nO\n0.25 0.20 0.06", + "slices": "Sc Sc V V O O O O O O O O 0 5 o - o 0 8 o o o 0 7 o o + 0 4 o - o 0 6 o - o 0 10 + o o 0 9 + o o 0 11 + o + 1 6 - o - 1 7 - o o 1 4 - o o 1 11 o + o 1 9 o + o 1 10 o o - 1 5 o o o 1 8 o + o 2 11 o o o 2 4 o o o 2 7 o o o 2 8 o o o 3 5 o o o 3 10 o o o 3 9 o o o 3 6 o o o " + }, + { + "local_env": "I4/mmm\nRb (1a) [S][Rb].[S][Rb].[S][Rb].[S][Rb].[S][Rb].[S].[S].[S]\nCo (2d) [Co]1[S@@]2[Co]3[Co]4562[S@]1[Co]4[S@]6[Co][S@]35\nS (2e) [Co]12[Co]3S42[Co]1[Co]34", + "composition": "Co2RbS2", + "cif_symmetrized": "data_Rb(CoS)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 13.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb(CoS)2\n_chemical_formula_sum 'Rb2 Co4 S4'\n_cell_volume 187.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n S S2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Rb(CoS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 7.16\n_cell_angle_alpha 105.23\n_cell_angle_beta 105.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb(CoS)2\n_chemical_formula_sum 'Rb1 Co2 S2'\n_cell_volume 93.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n S S3 1 0.34 0.34 0.68 1.0\n S S4 1 0.66 0.66 0.32 1.0\n", + "zmatrix": "Rb\nCo 1 3.8\nCo 2 2.7 1 70\nS 3 2.2 2 53 1 -110\nS 2 2.2 3 53 1 -70", + "mbid": "mb-log-kvrh-03078", + "atom_sequences": "Rb Co Co S S", + "atom_sequences_plusplus": "Rb Co Co S S 3.76 3.76 7.16 105 105 90", + "crystal_text_llm": "3.8 3.8 7.2\n105 105 90\nRb\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nS\n0.34 0.34 0.68\nS\n0.66 0.66 0.32", + "slices": "Rb Co Co S S 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P4/mmm\nPb (1a) [Pb@@]123[Yb@]45[Yb@]61[Pb@]17[Yb]892[Yb]2%103[Pb@]34[Yb@]45[Yb@@]61[Pb@@]14[Yb]479[Pb@]82[Yb]%10314\nYb (1d) [Pb]1[Yb@@]23[Pb][Yb@]45[Pb]2[Yb]2678[Pb]3[Yb@@]31[Pb]2[Yb@]([Pb]63)([Pb]47)[Pb]58", + "composition": "PbYb", + "cif_symmetrized": "data_YbPb\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural YbPb\n_chemical_formula_sum 'Yb1 Pb1'\n_cell_volume 58.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YbPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbPb\n_chemical_formula_sum 'Yb1 Pb1'\n_cell_volume 58.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nPb 1 3.4", + "mbid": "mb-log-kvrh-03082", + "atom_sequences": "Yb Pb", + "atom_sequences_plusplus": "Yb Pb 3.56 3.56 4.58 90 90 90", + "crystal_text_llm": "3.6 3.6 4.6\n90 90 90\nYb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00", + "slices": "Yb Pb 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "C2/m\nRe (1a) [P][Re]([P])([P])([P])([P])[P]\nP (2i) [P]1[Re]2[P][Re]345[Re]671P123[Re@@]7([P]6)[Re@]41[P]5\nP (2i) [P]P123[Re][Re@@]41[Re@]2([Re@]34[P])[P]\nRe (2i) [P][Re]12([P])([P])[P][Re]3P2[Re]3[P]1", + "composition": "P4Re3", + "cif_symmetrized": "data_Re3P4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.28\n_cell_length_b 3.03\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Re3P4\n_chemical_formula_sum 'Re6 P8'\n_cell_volume 206.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 4 0.24 0.5 0.68 1.0\n Re Re1 2 0.0 0.0 0.0 1.0\n P P2 4 0.09 0.0 0.44 1.0\n P P3 4 0.15 0.5 0.98 1.0\n", + "cif_p1": "data_Re3P4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 6.08\n_cell_length_c 6.32\n_cell_angle_alpha 113.16\n_cell_angle_beta 103.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3P4\n_chemical_formula_sum 'Re3 P4'\n_cell_volume 103.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re4 1 0.26 0.32 0.53 1.0\n Re Re5 1 0.74 0.68 0.47 1.0\n Re Re6 1 0.0 0.0 0.0 1.0\n P P0 1 0.09 0.44 0.17 1.0\n P P1 1 0.91 0.56 0.83 1.0\n P P2 1 0.35 0.02 0.7 1.0\n P P3 1 0.65 0.98 0.3 1.0\n", + "zmatrix": "Re\nRe 1 2.8\nRe 1 3.0 2 94\nP 2 2.4 3 28 1 -108\nP 1 2.4 2 59 4 180\nP 1 2.4 5 90 3 108\nP 2 2.4 4 90 5 -162", + "mbid": "mb-log-kvrh-03086", + "atom_sequences": "Re Re Re P P P P", + "atom_sequences_plusplus": "Re Re Re P P P P 3.03 6.08 6.32 113 103 90", + "crystal_text_llm": "3.0 6.1 6.3\n113 103 89\nRe\n0.26 0.32 0.53\nRe\n0.74 0.68 0.47\nRe\n0.00 0.00 0.00\nP\n0.09 0.44 0.17\nP\n0.91 0.56 0.83\nP\n0.35 0.02 0.70\nP\n0.65 0.98 0.30", + "slices": "Re Re Re P P P P 0 6 - - o 0 6 o - o 0 3 o o o 0 1 - o o 0 1 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 2 6 - - o 2 6 o - o 2 3 o o o 2 5 - o - 2 5 o o - 2 4 - - - 3 4 - o - 5 6 - - o 5 6 o - o " + }, + { + "local_env": "P-31m\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nAs (2d) [O][As]([O])[O].[O].[O].[O]\nO (6k) [As]O[As].[Ni]", + "composition": "As2NiO6", + "cif_symmetrized": "data_Ni(AsO3)2\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural Ni(AsO3)2\n_chemical_formula_sum 'Ni1 As2 O6'\n_cell_volume 91.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.5 1.0\n O O2 6 0.0 0.36 0.27 1.0\n", + "cif_p1": "data_Ni(AsO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(AsO3)2\n_chemical_formula_sum 'Ni1 As2 O6'\n_cell_volume 91.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni6 1 0.0 0.0 0.0 1.0\n As As7 1 0.33 0.67 0.5 1.0\n As As8 1 0.67 0.33 0.5 1.0\n O O0 1 0.36 0.36 0.73 1.0\n O O1 1 0.64 0.0 0.73 1.0\n O O2 1 0.0 0.64 0.73 1.0\n O O3 1 0.36 0.0 0.27 1.0\n O O4 1 0.0 0.36 0.27 1.0\n O O5 1 0.64 0.64 0.27 1.0\n", + "zmatrix": "Ni\nAs 1 3.6\nAs 2 2.8 1 67\nO 2 1.9 3 41 1 100\nO 3 1.9 4 92 2 -175\nO 2 1.9 4 92 3 175\nO 3 1.9 1 28 5 29\nO 2 1.9 1 28 6 -29\nO 3 1.9 2 41 4 -180", + "mbid": "mb-log-kvrh-03098", + "atom_sequences": "Ni As As O O O O O O", + "atom_sequences_plusplus": "Ni As As O O O O O O 4.85 4.85 4.52 90 90 120", + "crystal_text_llm": "4.8 4.8 4.5\n90 90 119\nNi\n0.00 0.00 0.00\nAs\n0.33 0.67 0.50\nAs\n0.67 0.33 0.50\nO\n0.36 0.36 0.73\nO\n0.64 0.00 0.73\nO\n0.00 0.64 0.73\nO\n0.36 0.00 0.27\nO\n0.00 0.36 0.27\nO\n0.64 0.64 0.27", + "slices": "Ni As As O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o " + }, + { + "local_env": "P6_3/mmc\nV (2d) I[V](I)(I)(I)(I)I\nI (6h) I[V](I)(I)I.[V]I", + "composition": "I6V2", + "cif_symmetrized": "data_VI3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 10.66\n_cell_length_b 10.66\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VI3\n_chemical_formula_sum 'V2 I6'\n_cell_volume 362.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.33 0.67 0.75 1.0\n I I1 6 0.22 0.44 0.25 1.0\n", + "cif_p1": "data_VI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.66\n_cell_length_b 10.66\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VI3\n_chemical_formula_sum 'V2 I6'\n_cell_volume 362.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.33 0.67 0.75 1.0\n V V1 1 0.67 0.33 0.25 1.0\n I I2 1 0.22 0.44 0.25 1.0\n I I3 1 0.56 0.78 0.25 1.0\n I I4 1 0.22 0.78 0.25 1.0\n I I5 1 0.78 0.56 0.75 1.0\n I I6 1 0.44 0.22 0.75 1.0\n I I7 1 0.78 0.22 0.75 1.0\n", + "zmatrix": "V\nV 1 6.4\nI 1 2.8 2 57\nI 1 2.8 3 81 2 56\nI 1 2.8 4 81 3 -82\nI 2 2.8 4 55 1 -85\nI 2 2.8 6 81 3 -56\nI 2 2.8 7 81 6 82", + "mbid": "mb-log-kvrh-03100", + "atom_sequences": "V V I I I I I I", + "atom_sequences_plusplus": "V V I I I I I I 10.66 10.66 3.68 90 90 120", + "crystal_text_llm": "10.7 10.7 3.7\n89 90 120\nV\n0.33 0.67 0.75\nV\n0.67 0.33 0.25\nI\n0.22 0.44 0.25\nI\n0.56 0.78 0.25\nI\n0.22 0.78 0.25\nI\n0.78 0.56 0.75\nI\n0.44 0.22 0.75\nI\n0.78 0.22 0.75", + "slices": "V V I I I I I I 0 4 o o o 0 4 o o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 7 o o - 1 7 o o o " + }, + { + "local_env": "P6_3/mmc\nAs (2a) [Zr]1[Zr]2[Zr]3[As]2[Zr]2[Zr]1[Zr]32\nAs (2d) [Zr]12[Zr]3[Zr@]45[Zr]1[Zr@]12[Zr@]34[As]51\nZr (4f) [As][Zr]([As])([As])([As])([As])[As]", + "composition": "As4Zr4", + "cif_symmetrized": "data_ZrAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 13.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrAs\n_chemical_formula_sum 'Zr4 As4'\n_cell_volume 165.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.12 1.0\n As As1 2 0.0 0.0 0.0 1.0\n As As2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ZrAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 13.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAs\n_chemical_formula_sum 'Zr4 As4'\n_cell_volume 165.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.12 1.0\n Zr Zr5 1 0.67 0.33 0.62 1.0\n Zr Zr6 1 0.67 0.33 0.88 1.0\n Zr Zr7 1 0.33 0.67 0.38 1.0\n As As0 1 0.0 0.0 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n As As2 1 0.33 0.67 0.75 1.0\n As As3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 6.9\nZr 2 3.5 1 161\nZr 1 3.5 2 19 3 0\nAs 1 2.7 4 124 2 60\nAs 2 2.7 4 46 1 -90\nAs 2 2.8 3 52 6 60\nAs 4 2.8 1 52 6 60", + "mbid": "mb-log-kvrh-03104", + "atom_sequences": "Zr Zr Zr Zr As As As As", + "atom_sequences_plusplus": "Zr Zr Zr Zr As As As As 3.84 3.84 13.01 90 90 120", + "crystal_text_llm": "3.8 3.8 13.0\n90 90 119\nZr\n0.33 0.67 0.12\nZr\n0.67 0.33 0.62\nZr\n0.67 0.33 0.88\nZr\n0.33 0.67 0.38\nAs\n0.00 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.75\nAs\n0.67 0.33 0.25", + "slices": "Zr Zr Zr Zr As As As As 0 7 - o o 0 7 o o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 o - o 1 6 + o o 2 4 o o + 2 4 + o + 2 4 + + + 2 6 o o o 2 6 o - o 2 6 + o o 3 7 - o o 3 7 o o o 3 7 o + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "C2/m\nSi (2i) [Co]1234[Si]5678[Zr]9%10%111[Zr]1%122[Co]235[Zr]357[Co]469[Zr]4%113[Si]8%101[Zr]%12254\nSi (2i) [Co]1234[Zr]567[Zr]891[Zr]1%102[Si]2%11%124[Zr]435[Zr]357%11[Si]682[Zr]91%123[Zr]%1045\nZr (2i) [Co]12[Si@]34[Zr@@]56[Si@]73[Zr]3894[Si]4%102[Zr@@]21[Zr@]17[Si]732[Zr@@]2%10[Co]4[Si@]69[Si@]58[Zr@@]172\nZr (2i) [Si]12[Co@]34[Zr@@]51[Zr@]14[Si]3[Si@]34[Co@@]67[Si@@]82[Co@]26[Si]5[Zr]5382[Si]1[Co@@]475\nCo (2i) [Zr]12[Si]345[Co]6782[Si@@]1([Zr]36)[Zr@]12[Si@]37[Zr@@]65[Zr@@]54[Si@]81[Zr]2365", + "composition": "Co2Si4Zr4", + "cif_symmetrized": "data_Zr2CoSi2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.95\n_cell_length_b 3.9\n_cell_length_c 9.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Zr2CoSi2\n_chemical_formula_sum 'Zr8 Co4 Si8'\n_cell_volume 322.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.68 1.0\n Zr Zr1 4 0.19 0.0 0.1 1.0\n Co Co2 4 0.22 0.5 0.37 1.0\n Si Si3 4 0.01 0.5 0.88 1.0\n Si Si4 4 0.14 0.5 0.57 1.0\n", + "cif_p1": "data_Zr2CoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 5.34\n_cell_length_c 8.56\n_cell_angle_alpha 82.47\n_cell_angle_beta 76.85\n_cell_angle_gamma 68.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CoSi2\n_chemical_formula_sum 'Zr4 Co2 Si4'\n_cell_volume 161.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.81 0.27 0.1 1.0\n Zr Zr7 1 0.19 0.73 0.9 1.0\n Zr Zr8 1 1.0 0.33 0.68 1.0\n Zr Zr9 1 0.0 0.67 0.32 1.0\n Co Co4 1 0.28 0.07 0.37 1.0\n Co Co5 1 0.72 0.93 0.63 1.0\n Si Si0 1 0.64 0.28 0.43 1.0\n Si Si1 1 0.36 0.72 0.57 1.0\n Si Si2 1 0.51 0.85 0.12 1.0\n Si Si3 1 0.49 0.15 0.88 1.0\n", + "zmatrix": "Zr\nZr 1 7.1\nZr 2 3.4 1 43\nZr 1 3.4 3 70 2 0\nCo 4 3.0 1 58 3 -75\nCo 3 3.0 2 58 4 75\nSi 5 2.3 1 59 3 9\nSi 6 2.3 7 31 2 -51\nSi 4 2.7 1 55 7 113\nSi 3 2.7 2 55 8 -113", + "mbid": "mb-log-kvrh-03111", + "atom_sequences": "Zr Zr Zr Zr Co Co Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Co Co Si Si Si Si 3.9 5.34 8.56 82 76 68", + "crystal_text_llm": "3.9 5.3 8.6\n82 76 68\nZr\n0.81 0.27 0.10\nZr\n0.19 0.73 0.90\nZr\n1.00 0.33 0.68\nZr\n0.00 0.67 0.32\nCo\n0.28 0.07 0.37\nCo\n0.72 0.93 0.63\nSi\n0.64 0.28 0.43\nSi\n0.36 0.72 0.57\nSi\n0.51 0.85 0.12\nSi\n0.49 0.15 0.88", + "slices": "Zr Zr Zr Zr Co Co Si Si Si Si 0 9 o o - 0 9 + o - 0 8 o - o 0 8 o o o 0 8 + - o 0 3 + - o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 + - - 0 1 + o - 0 6 o o o 1 2 - o o 1 2 o o o 1 2 - + o 1 9 - + o 1 9 o o o 1 9 o + o 1 5 - o o 1 5 o o o 1 8 - o + 1 8 o o + 1 7 o o o 2 6 o o o 2 6 + o o 2 5 o - o 2 5 + - o 2 5 o o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + - o 2 7 + o o 2 4 + o o 2 3 + o o 3 4 o o o 3 4 - + o 3 4 o + o 3 6 - o o 3 6 - + o 3 6 o o o 3 8 - o o 3 8 o o o 3 7 - o o 3 7 o o o 3 5 - o o 4 7 o - o 4 6 - o o 4 6 o o o 4 8 o - o 5 7 o o o 5 7 + o o 5 9 o + o 5 6 o + o 6 7 o o o 8 9 o + - " + }, + { + "local_env": "C2/m\nO (1a) [V]O[V]\nCd (2h) [O][Cd]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])[O]\nO (2i) [V]O[Cd].[Cd]\nO (4j) [V]O[Cd]", + "composition": "Cd2O7V2", + "cif_symmetrized": "data_V2Cd2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.15\n_cell_length_b 9.24\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2Cd2O7\n_chemical_formula_sum 'V4 Cd4 O14'\n_cell_volume 327.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.23 0.0 0.91 1.0\n Cd Cd1 4 0.0 0.31 0.5 1.0\n O O2 8 0.23 0.15 0.72 1.0\n O O3 4 0.1 0.5 0.79 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2Cd2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.84\n_cell_length_c 5.84\n_cell_angle_alpha 104.53\n_cell_angle_beta 98.21\n_cell_angle_gamma 98.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Cd2O7\n_chemical_formula_sum 'V2 Cd2 O7'\n_cell_volume 163.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V7 1 0.91 0.23 0.23 1.0\n V V8 1 0.09 0.77 0.77 1.0\n Cd Cd9 1 0.5 0.31 0.69 1.0\n Cd Cd10 1 0.5 0.69 0.31 1.0\n O O0 1 0.28 0.92 0.61 1.0\n O O1 1 0.72 0.39 0.08 1.0\n O O2 1 0.72 0.08 0.39 1.0\n O O3 1 0.28 0.61 0.92 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.79 0.6 0.6 1.0\n O O6 1 0.21 0.4 0.4 1.0\n", + "zmatrix": "V\nV 1 6.3\nCd 1 3.6 2 29\nCd 3 3.5 2 61 1 0\nO 2 1.7 4 36 3 148\nO 1 1.7 4 36 3 148\nO 1 1.7 3 36 6 -129\nO 2 1.7 3 36 5 -129\nO 6 3.9 7 69 4 -76\nO 3 2.3 4 40 1 66\nO 4 2.3 3 40 9 35", + "mbid": "mb-log-kvrh-03122", + "atom_sequences": "V V Cd Cd O O O O O O O", + "atom_sequences_plusplus": "V V Cd Cd O O O O O O O 5.1 5.84 5.84 104 98 98", + "crystal_text_llm": "5.1 5.8 5.8\n104 98 98\nV\n0.91 0.23 0.23\nV\n0.09 0.77 0.77\nCd\n0.50 0.31 0.69\nCd\n0.50 0.69 0.31\nO\n0.28 0.92 0.61\nO\n0.72 0.39 0.08\nO\n0.72 0.08 0.39\nO\n0.28 0.61 0.92\nO\n0.00 0.00 0.00\nO\n0.79 0.60 0.60\nO\n0.21 0.40 0.40", + "slices": "V V Cd Cd O O O O O O O 0 6 o o o 0 5 o o o 0 8 + o o 0 10 + o o 1 9 - o o 1 8 o + + 1 7 o o o 1 4 o o o 2 4 o - o 2 10 o o o 2 7 o o o 2 6 o o o 2 9 o o o 2 5 o o + 3 7 o o - 3 10 o o o 3 4 o o o 3 5 o o o 3 9 o o o 3 6 o + o " + }, + { + "local_env": "C2/m\nC (2a) [N]C#N\nN (4i) [C]#N\nK (4i) [C]#N.[N][K].[N].[N].[N].[K]", + "composition": "C2K4N4", + "cif_symmetrized": "data_K2CN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.82\n_cell_length_b 5.77\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural K2CN2\n_chemical_formula_sum 'K4 C2 N4'\n_cell_volume 187.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.18 0.5 0.29 1.0\n C C1 2 0.0 0.0 0.0 1.0\n N N2 4 0.15 0.0 0.21 1.0\n", + "cif_p1": "data_K2CN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.77\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CN2\n_chemical_formula_sum 'K4 C2 N4'\n_cell_volume 187.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.82 0.5 0.71 1.0\n K K1 1 0.18 0.5 0.29 1.0\n K K2 1 0.32 0.0 0.71 1.0\n K K3 1 0.68 0.0 0.29 1.0\n C C4 1 0.0 0.0 0.0 1.0\n C C5 1 0.5 0.5 0.0 1.0\n N N6 1 0.65 0.5 0.21 1.0\n N N7 1 0.35 0.5 0.79 1.0\n N N8 1 0.15 0.0 0.21 1.0\n N N9 1 0.85 0.0 0.79 1.0\n", + "zmatrix": "K\nK 1 3.8\nK 2 3.7 1 67\nK 3 3.7 1 57 2 83\nC 2 3.3 4 59 3 -84\nC 2 3.0 4 54 1 91\nN 6 1.2 1 16 4 -85\nN 2 2.8 3 51 1 -59\nN 5 1.2 3 16 4 0\nN 4 2.8 3 51 1 58", + "mbid": "mb-log-kvrh-03127", + "atom_sequences": "K K K K C C N N N N", + "atom_sequences_plusplus": "K K K K C C N N N N 5.82 5.77 5.92 90 109 90", + "crystal_text_llm": "5.8 5.8 5.9\n90 109 90\nK\n0.82 0.50 0.71\nK\n0.18 0.50 0.29\nK\n0.32 0.00 0.71\nK\n0.68 0.00 0.29\nC\n0.00 0.00 0.00\nC\n0.50 0.50 0.00\nN\n0.65 0.50 0.21\nN\n0.35 0.50 0.79\nN\n0.15 0.00 0.21\nN\n0.85 0.00 0.79", + "slices": "C K K N N 0 4 - - o 0 3 o o - 0 1 o o o 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - - 1 3 o o o 1 3 o o - 1 4 - - o 1 4 - o o 1 4 o o o 1 4 o - o 1 2 o o - 2 3 o + o 2 3 + o o 2 3 o o o 2 3 + + o 2 4 o o + 2 4 o o o " + }, + { + "local_env": "Pnma\nGe (4c) [Ge]1[Pt]2[Pt][Pt@@]34[Pt@@]51[Ge@@]23[Pt]([Ge]5)[Pt]4\nPt (4c) [Pt]1[Ge]2[Pt]3[Ge][Pt]4562[Ge@@]1([Pt][Ge]34)[Pt]([Ge]5)[Ge]6", + "composition": "Ge4Pt4", + "cif_symmetrized": "data_GePt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.87\n_cell_length_b 3.73\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural GePt\n_chemical_formula_sum 'Ge4 Pt4'\n_cell_volume 135.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.19 0.25 0.41 1.0\n Pt Pt1 4 0.0 0.75 0.19 1.0\n", + "cif_p1": "data_GePt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 5.87\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePt\n_chemical_formula_sum 'Ge4 Pt4'\n_cell_volume 135.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.75 0.81 0.41 1.0\n Ge Ge1 1 0.25 0.19 0.59 1.0\n Ge Ge2 1 0.75 0.31 0.09 1.0\n Ge Ge3 1 0.25 0.69 0.91 1.0\n Pt Pt4 1 0.75 0.0 0.81 1.0\n Pt Pt5 1 0.25 1.0 0.19 1.0\n Pt Pt6 1 0.75 0.5 0.69 1.0\n Pt Pt7 1 0.25 0.5 0.31 1.0\n", + "zmatrix": "Ge\nGe 1 4.3\nGe 1 3.6 2 55\nGe 2 3.6 1 55 3 180\nPt 2 2.6 4 93 3 101\nPt 1 2.6 3 93 4 -101\nPt 1 2.5 4 44 2 -49\nPt 2 2.5 3 44 1 49", + "mbid": "mb-log-kvrh-03129", + "atom_sequences": "Ge Ge Ge Ge Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pt Pt Pt Pt 3.73 5.87 6.19 90 90 90", + "crystal_text_llm": "3.7 5.9 6.2\n90 90 90\nGe\n0.75 0.81 0.41\nGe\n0.25 0.19 0.59\nGe\n0.75 0.31 0.09\nGe\n0.25 0.69 0.91\nPt\n0.75 0.00 0.81\nPt\n0.25 1.00 0.19\nPt\n0.75 0.50 0.69\nPt\n0.25 0.50 0.31", + "slices": "Ge Ge Ge Ge Pt Pt Pt Pt 0 7 o o o 0 7 + o o 0 5 o o o 0 5 + o o 0 1 o + o 0 1 + + o 0 6 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 o - o 1 7 o o o 2 5 o - o 2 5 + - o 2 3 o o - 2 3 + o - 2 7 o o o 2 7 + o o 2 4 o o - 2 6 o o - 3 6 - o o 3 6 o o o 3 4 - + o 3 4 o + o 3 7 o o + 3 5 o o + 4 5 o - + 4 5 + - + 4 6 o - o 4 6 o o o 5 7 o o o 5 7 o + o 6 7 o o o 6 7 + o o " + }, + { + "local_env": "P4/nmm\nBi (2a) [Bi]1[Th]2[Bi]3[Th]4[Th]1[Bi]1[Th]2[Bi]4[Bi]31\nBi (2c) [Bi]1[Th]2[Th@@]34[Bi][Th@@]51[Bi][Th@@]14[Th@@]2([Bi]5)[Bi]31\nTh (2c) [Bi][Th]([Bi]1[Bi][Bi][Bi]1)([Bi])([Bi])([Bi])[Bi]", + "composition": "Bi4Th2", + "cif_symmetrized": "data_ThBi2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 9.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThBi2\n_chemical_formula_sum 'Th2 Bi4'\n_cell_volume 195.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n Bi Bi1 2 0.0 0.0 0.0 1.0\n Bi Bi2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_ThBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 9.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBi2\n_chemical_formula_sum 'Th2 Bi4'\n_cell_volume 195.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.72 1.0\n Th Th1 1 0.25 0.25 0.28 1.0\n Bi Bi2 1 0.25 0.75 0.0 1.0\n Bi Bi3 1 0.75 0.75 0.36 1.0\n Bi Bi4 1 0.25 0.25 0.64 1.0\n Bi Bi5 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Th\nTh 1 5.3\nBi 2 3.5 1 108\nBi 2 3.3 1 38 3 29\nBi 1 3.3 2 38 4 180\nBi 3 3.2 2 62 4 82", + "mbid": "mb-log-kvrh-03131", + "atom_sequences": "Th Th Bi Bi Bi Bi", + "atom_sequences_plusplus": "Th Th Bi Bi Bi Bi 4.56 4.56 9.39 90 90 90", + "crystal_text_llm": "4.6 4.6 9.4\n90 90 90\nTh\n0.75 0.75 0.72\nTh\n0.25 0.25 0.28\nBi\n0.25 0.75 0.00\nBi\n0.75 0.75 0.36\nBi\n0.25 0.25 0.64\nBi\n0.75 0.25 0.00", + "slices": "Th Th Bi Bi Bi Bi 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 5 - o o 2 5 - + o 2 5 o o o 2 5 o + o " + }, + { + "local_env": "I4/mmm\nPd (2c) [Ba][Pd]1[As]2[Pd@]34[As]1[Pd]1523[As]2[Pd@]5([As]1[Pd@@]2([Ba]4)[Ba])[Ba]\nAs (2d) [Pd]1[Ba][Pd]([Ba]1)[As]1[Pd]2[Ba][Pd]1[Ba]2\nBa (2e) [As]1[Pd]2[As][Pd]3[As][Pd]4[As][Pd]1[As]1[Pd@@]56[As]2[Pd@]25[As]3[Pd@@]32[Pd@@]16[As]43.[Ba]\nPd (2e) [Ba][As]1[Ba][As]2[Pd]31([As])[As][Ba][As]3[Ba]2\nAs (2e) [Pd][As]1[Pd]2345[Ba][Pd@@]64[Pd]471([As]3[Pd]54([Ba]2)[Ba]7)[Ba]6", + "composition": "As4Ba2Pd4", + "cif_symmetrized": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 21.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba4 As8 Pd8'\n_cell_volume 434.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.38 1.0\n As As1 4 0.0 0.0 0.07 1.0\n As As2 4 0.0 0.5 0.25 1.0\n Pd Pd3 4 0.0 0.0 0.19 1.0\n Pd Pd4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 11.01\n_cell_angle_alpha 101.9\n_cell_angle_beta 101.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba2 As4 Pd4'\n_cell_volume 217.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.62 0.62 0.25 1.0\n Ba Ba1 1 0.38 0.38 0.75 1.0\n As As2 1 0.25 0.75 0.5 1.0\n As As3 1 0.93 0.93 0.87 1.0\n As As4 1 0.07 0.07 0.13 1.0\n As As5 1 0.75 0.25 0.5 1.0\n Pd Pd6 1 0.5 0.0 0.0 1.0\n Pd Pd7 1 0.19 0.19 0.39 1.0\n Pd Pd8 1 0.0 0.5 0.0 1.0\n Pd Pd9 1 0.81 0.81 0.61 1.0\n", + "zmatrix": "Ba\nBa 1 6.2\nAs 2 3.5 1 27\nAs 2 3.4 3 81 1 85\nAs 1 3.4 3 81 2 85\nAs 3 3.2 1 63 2 0\nPd 5 2.7 1 68 6 -112\nPd 3 2.6 6 51 5 30\nPd 5 2.7 7 74 1 72\nPd 6 2.6 3 51 4 -30", + "mbid": "mb-log-kvrh-03133", + "atom_sequences": "Ba Ba As As As As Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ba Ba As As As As Pd Pd Pd Pd 4.54 4.54 11.01 101 101 90", + "crystal_text_llm": "4.5 4.5 11.0\n101 101 90\nBa\n0.62 0.62 0.25\nBa\n0.38 0.38 0.75\nAs\n0.25 0.75 0.50\nAs\n0.93 0.93 0.87\nAs\n0.07 0.07 0.13\nAs\n0.75 0.25 0.50\nPd\n0.50 0.00 0.00\nPd\n0.19 0.19 0.39\nPd\n0.00 0.50 0.00\nPd\n0.81 0.81 0.61", + "slices": "Ba Ba As As As As Pd Pd Pd Pd 0 8 o o o 0 8 + o o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 2 o o o 0 2 + o o 0 5 o o o 0 5 o + o 0 9 o o o 1 7 o o o 1 2 o - o 1 2 o o o 1 5 - o o 1 5 o o o 1 9 - - o 1 9 - o o 1 9 o - o 1 9 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 8 o o + 1 8 + o + 1 6 o o + 1 6 o + + 2 7 o o o 2 7 o + o 2 9 - o o 2 9 o o o 3 9 o o o 3 6 o + + 3 6 + + + 3 8 + o + 3 8 + + + 3 4 + + + 4 8 o - o 4 8 o o o 4 6 - o o 4 6 o o o 4 7 o o o 5 7 o o o 5 7 + o o 5 9 o - o 5 9 o o o 6 8 o - o 6 8 o o o 6 8 + - o 6 8 + o o " + }, + { + "local_env": "P6/mmm\nLa (1a) [Ni]12345[Ni]678[Ni]9%103[Ni]3%11%124[Ni]4%132[Ni]2%141[La]1%15%16%175694[Ni]4582[Ni@@]27[Ni@@]67[Ni]89%15[Ni@]%10%11[Ni]%10%1218[Ni@@]3%13[Ni]1%16%10[Ni]3%1769[Ni]6527[Ni@]%144[Ni@]136\nNi (2c) [Ni]123[Ni]4567[La]89%102[Ni]2%11%121[La]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[La]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[La]567[La]891[Ni]1%10%112[Ni]2%12%133[Ni]3%1445[Ni]45%156[Ni]6%1678[Ni]791([La]1%102[La]%13%145[Ni]%15%1671)[Ni]%11%12346", + "composition": "LaNi5", + "cif_symmetrized": "data_LaNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LaNi5\n_chemical_formula_sum 'La1 Ni5'\n_cell_volume 85.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_LaNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 120.03\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaNi5\n_chemical_formula_sum 'La1 Ni5'\n_cell_volume 85.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 1.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", + "zmatrix": "La\nNi 1 7.0\nNi 1 2.9 2 34\nNi 3 2.4 1 73 2 -32\nNi 3 2.4 2 0 4 -68\nNi 3 2.4 4 61 5 71", + "mbid": "mb-log-kvrh-03145", + "atom_sequences": "La Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "La Ni Ni Ni Ni Ni 3.96 5.0 5.0 120 90 90", + "crystal_text_llm": "4.0 5.0 5.0\n120 90 89\nLa\n0.00 1.00 0.00\nNi\n1.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", + "slices": "La Ni Ni Ni Ni Ni 0 2 o o - 0 2 o o o 0 2 o + o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - o - 0 1 - + - 0 1 - + o 1 2 + - o 1 2 + o o 1 2 + o + 1 5 o - o 1 5 + - o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 3 5 o - - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P2_1/c\nCu (4e) Cl[Cu]([Se])([Se])Cl\nCl (4e) Cl[Cu].[Cu]\nSe (4e) [Cu][Se][Se].[Se]\nSe (4e) [Cu][Se][Se].[Se]", + "composition": "Cl4Cu4Se8", + "cif_symmetrized": "data_CuSe2Cl\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.76\n_cell_length_b 4.96\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CuSe2Cl\n_chemical_formula_sum 'Cu4 Se8 Cl4'\n_cell_volume 422.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.18 0.14 0.75 1.0\n Se Se1 4 0.3 0.03 0.16 1.0\n Se Se2 4 0.42 0.69 0.34 1.0\n Cl Cl3 4 0.08 0.11 0.38 1.0\n", + "cif_p1": "data_CuSe2Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 7.76\n_cell_length_c 11.31\n_cell_angle_alpha 104.1\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSe2Cl\n_chemical_formula_sum 'Cu4 Se8 Cl4'\n_cell_volume 422.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.64 0.07 0.25 1.0\n Cu Cu5 1 0.14 0.43 0.25 1.0\n Cu Cu6 1 0.36 0.93 0.75 1.0\n Cu Cu7 1 0.86 0.57 0.75 1.0\n Se Se8 1 0.53 0.36 0.66 1.0\n Se Se9 1 0.03 0.14 0.84 1.0\n Se Se10 1 0.47 0.64 0.34 1.0\n Se Se11 1 0.97 0.86 0.16 1.0\n Se Se12 1 0.69 0.08 0.66 1.0\n Se Se13 1 0.19 0.42 0.84 1.0\n Se Se14 1 0.31 0.92 0.34 1.0\n Se Se15 1 0.81 0.58 0.16 1.0\n Cl Cl0 1 0.39 0.21 0.12 1.0\n Cl Cl1 1 0.89 0.29 0.38 1.0\n Cl Cl2 1 0.61 0.79 0.88 1.0\n Cl Cl3 1 0.11 0.71 0.62 1.0\n", + "zmatrix": "Cu\nCu 1 3.7\nCu 2 6.1 1 101\nCu 3 3.7 1 51 2 -180\nSe 4 2.4 3 90 1 -41\nSe 5 3.8 4 124 3 -88\nSe 2 2.4 1 90 3 41\nSe 7 3.8 2 124 1 88\nSe 5 2.3 4 109 6 -81\nSe 6 2.3 5 41 4 47\nSe 7 2.3 2 109 8 81\nSe 8 2.3 7 41 2 -47\nCl 1 2.3 2 37 12 -74\nCl 1 2.3 7 53 5 -57\nCl 3 2.3 4 37 10 74\nCl 3 2.3 5 53 7 57", + "mbid": "mb-log-kvrh-03150", + "atom_sequences": "Cu Cu Cu Cu Se Se Se Se Se Se Se Se Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cu Cu Cu Cu Se Se Se Se Se Se Se Se Cl Cl Cl Cl 4.96 7.76 11.31 104 90 90", + "crystal_text_llm": "5.0 7.8 11.3\n104 90 90\nCu\n0.64 0.07 0.25\nCu\n0.14 0.43 0.25\nCu\n0.36 0.93 0.75\nCu\n0.86 0.57 0.75\nSe\n0.53 0.36 0.66\nSe\n0.03 0.14 0.84\nSe\n0.47 0.64 0.34\nSe\n0.97 0.86 0.16\nSe\n0.69 0.08 0.66\nSe\n0.19 0.42 0.84\nSe\n0.31 0.92 0.34\nSe\n0.81 0.58 0.16\nCl\n0.39 0.21 0.12\nCl\n0.89 0.29 0.38\nCl\n0.61 0.79 0.88\nCl\n0.11 0.71 0.62", + "slices": "Cu Cu Cu Cu Se Se Se Se Se Se Se Se Cl Cl Cl Cl 0 10 o - o 0 12 o o o 0 7 o - o 0 13 o o o 1 13 - o o 1 11 - o o 1 12 o o o 1 6 o o o 2 15 o o o 2 5 o + o 2 14 o o o 2 8 o + o 3 4 o o o 3 14 o o o 3 9 + o o 3 15 + o o 4 9 o o o 4 8 o o o 5 8 - o o 5 9 o o o 6 10 o o o 6 11 o o o 7 11 o o o 7 10 + o o " + }, + { + "local_env": "I4/mmm\nC (1a) [N]C#N\nLi (2d) [Li][N][Li].[Li][N].[Li][N].[Li][N]\nN (2e) [C]#N", + "composition": "CLi2N2", + "cif_symmetrized": "data_Li2CN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li2CN2\n_chemical_formula_sum 'Li4 C2 N4'\n_cell_volume 121.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n C C1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Li2CN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 5.11\n_cell_angle_alpha 111.36\n_cell_angle_beta 111.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CN2\n_chemical_formula_sum 'Li2 C1 N2'\n_cell_volume 60.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n C C2 1 0.0 0.0 0.0 1.0\n N N3 1 0.14 0.14 0.28 1.0\n N N4 1 0.86 0.86 0.72 1.0\n", + "zmatrix": "Li\nLi 1 2.6\nC 1 2.9 2 63\nN 3 1.2 1 40 2 -53\nN 2 2.1 1 51 4 180", + "mbid": "mb-log-kvrh-03153", + "atom_sequences": "Li Li C N N", + "atom_sequences_plusplus": "Li Li C N N 3.72 3.72 5.11 111 111 90", + "crystal_text_llm": "3.7 3.7 5.1\n111 111 89\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nC\n0.00 0.00 0.00\nN\n0.14 0.14 0.28\nN\n0.86 0.86 0.72", + "slices": "Li Li C N N 0 3 o o o 0 3 + o o 0 4 o - o 0 4 o o o 1 3 o o o 1 3 o + o 1 4 - o o 1 4 o o o 2 4 - - - 2 3 o o o " + }, + { + "local_env": "Cmcm\nN (4c) [Ca][N]([Mn])([Ca])[Ca]\nCa (4c) [N][Ca][Ca][N].[N][Ca][N].[N]\nMn (4c) [N][Mn](=[N])[N]\nN (8g) [Ca]N=[Mn]\nCa (8g) [N][Ca][N].[N].[N].[N]", + "composition": "Ca12Mn4N12", + "cif_symmetrized": "data_Ca3MnN3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.39\n_cell_length_b 10.27\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ca3MnN3\n_chemical_formula_sum 'Ca12 Mn4 N12'\n_cell_volume 434.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.21 0.12 0.75 1.0\n Ca Ca1 4 0.0 0.39 0.75 1.0\n Mn Mn2 4 0.0 0.2 0.25 1.0\n N N3 8 0.19 0.13 0.25 1.0\n N N4 4 0.0 0.37 0.25 1.0\n", + "cif_p1": "data_Ca3MnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.39\n_cell_length_b 10.27\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3MnN3\n_chemical_formula_sum 'Ca12 Mn4 N12'\n_cell_volume 434.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.79 0.12 0.75 1.0\n Ca Ca1 1 0.5 0.11 0.25 1.0\n Ca Ca2 1 0.79 0.88 0.25 1.0\n Ca Ca3 1 0.5 0.89 0.75 1.0\n Ca Ca4 1 0.21 0.88 0.25 1.0\n Ca Ca5 1 0.21 0.12 0.75 1.0\n Ca Ca6 1 0.29 0.62 0.75 1.0\n Ca Ca7 1 0.0 0.61 0.25 1.0\n Ca Ca8 1 0.29 0.38 0.25 1.0\n Ca Ca9 1 0.0 0.39 0.75 1.0\n Ca Ca10 1 0.71 0.38 0.25 1.0\n Ca Ca11 1 0.71 0.62 0.75 1.0\n Mn Mn12 1 0.5 0.7 0.25 1.0\n Mn Mn13 1 0.5 0.3 0.75 1.0\n Mn Mn14 1 0.0 0.2 0.25 1.0\n Mn Mn15 1 0.0 0.8 0.75 1.0\n N N16 1 0.81 0.13 0.25 1.0\n N N17 1 0.5 0.13 0.75 1.0\n N N18 1 0.5 0.87 0.25 1.0\n N N19 1 0.81 0.87 0.75 1.0\n N N20 1 0.19 0.87 0.75 1.0\n N N21 1 0.19 0.13 0.25 1.0\n N N22 1 0.31 0.63 0.25 1.0\n N N23 1 0.0 0.63 0.75 1.0\n N N24 1 0.0 0.37 0.25 1.0\n N N25 1 0.31 0.37 0.75 1.0\n N N26 1 0.69 0.37 0.75 1.0\n N N27 1 0.69 0.63 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 8.3 2 79\nCa 3 3.5 1 79 2 90\nCa 4 3.5 3 88 2 -76\nCa 2 3.5 1 88 5 -76\nCa 4 3.3 5 67 6 -12\nCa 5 3.3 7 58 4 180\nCa 8 3.3 2 7 7 53\nCa 7 3.3 6 39 8 47\nCa 2 3.3 9 64 1 -50\nCa 4 3.3 11 28 7 101\nMn 3 3.1 5 38 7 43\nMn 1 3.1 6 38 9 43\nMn 9 3.1 6 55 10 -73\nMn 7 3.1 5 55 8 -73\nN 1 2.5 2 48 11 -61\nN 14 1.8 1 52 6 0\nN 13 1.8 3 52 5 0\nN 3 2.5 4 48 12 -61\nN 16 1.8 5 52 4 16\nN 15 1.8 6 52 2 16\nN 13 1.8 9 36 7 -65\nN 16 1.8 10 0 7 90\nN 15 1.8 8 0 9 -90\nN 14 1.8 7 36 9 -65\nN 14 1.8 12 36 11 65\nN 13 1.8 11 36 12 65", + "mbid": "mb-log-kvrh-03168", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Mn Mn Mn Mn N N N N N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Mn Mn Mn Mn N N N N N N N N N N N N 8.39 10.27 5.04 90 90 90", + "crystal_text_llm": "8.4 10.3 5.0\n90 90 90\nCa\n0.79 0.12 0.75\nCa\n0.50 0.11 0.25\nCa\n0.79 0.88 0.25\nCa\n0.50 0.89 0.75\nCa\n0.21 0.88 0.25\nCa\n0.21 0.12 0.75\nCa\n0.29 0.62 0.75\nCa\n0.00 0.61 0.25\nCa\n0.29 0.38 0.25\nCa\n0.00 0.39 0.75\nCa\n0.71 0.38 0.25\nCa\n0.71 0.62 0.75\nMn\n0.50 0.70 0.25\nMn\n0.50 0.30 0.75\nMn\n0.00 0.20 0.25\nMn\n0.00 0.80 0.75\nN\n0.81 0.13 0.25\nN\n0.50 0.13 0.75\nN\n0.50 0.87 0.25\nN\n0.81 0.87 0.75\nN\n0.19 0.87 0.75\nN\n0.19 0.13 0.25\nN\n0.31 0.63 0.25\nN\n0.00 0.63 0.75\nN\n0.00 0.37 0.25\nN\n0.31 0.37 0.75\nN\n0.69 0.37 0.75\nN\n0.69 0.63 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Mn Mn N N N N N N 0 9 o o o 0 12 o - o 0 11 o o o 0 8 o o o 0 8 - o o 1 13 o o o 1 10 o o o 1 9 + o o 1 9 o o o 1 8 o o o 2 10 o o o 2 13 o o - 2 11 + o o 2 11 o o o 2 8 o o o 3 12 o o o 3 10 o o o 3 10 - o o 3 11 o o o 3 9 o o o 4 12 + o o 4 12 o o o 4 13 o o o 4 8 o + o 4 10 o o o 5 12 o o o 5 13 o o o 5 13 - o o 5 11 o o + 5 9 o o o 6 8 o + o 6 13 o o - 6 10 o o o 7 11 o o + 7 9 o o o 7 12 o - o " + }, + { + "local_env": "C2/c\nN (2e) [Ca][N]([V])([V])[Ca]\nN (2e) [V][N][V]\nN (4f) [Ca][N]([V])([Ca])[Ca]\nN (4f) [Ca][N][V]\nCa (4f) [N][Ca][N].[N].[N].[N].[N].[N]\nCa (4f) [N][Ca][N].[N].[N].[N].[N].[N]\nV (4f) [N][V]([N])([N])[N]", + "composition": "Ca8N12V4", + "cif_symmetrized": "data_Ca2VN3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.64\n_cell_length_b 10.46\n_cell_length_c 11.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Ca2VN3\n_chemical_formula_sum 'Ca16 V8 N24'\n_cell_volume 686.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.23 0.39 0.92 1.0\n Ca Ca1 8 0.24 0.3 0.35 1.0\n V V2 8 0.23 0.0 0.34 1.0\n N N3 8 0.18 0.16 0.87 1.0\n N N4 8 0.21 0.41 0.54 1.0\n N N5 4 0.0 0.09 0.25 1.0\n N N6 4 0.0 0.49 0.75 1.0\n", + "cif_p1": "data_Ca2VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.94\n_cell_length_c 11.65\n_cell_angle_alpha 89.02\n_cell_angle_beta 87.93\n_cell_angle_gamma 61.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2VN3\n_chemical_formula_sum 'Ca8 V4 N12'\n_cell_volume 343.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.84 0.77 0.08 1.0\n Ca Ca13 1 0.05 0.41 0.35 1.0\n Ca Ca14 1 0.46 0.59 0.85 1.0\n Ca Ca15 1 0.95 0.59 0.65 1.0\n Ca Ca16 1 0.16 0.23 0.92 1.0\n Ca Ca17 1 0.61 0.23 0.58 1.0\n Ca Ca18 1 0.39 0.77 0.42 1.0\n Ca Ca19 1 0.54 0.41 0.15 1.0\n V V20 1 0.77 0.0 0.84 1.0\n V V21 1 0.23 0.0 0.66 1.0\n V V22 1 0.23 1.0 0.16 1.0\n V V23 1 0.77 1.0 0.34 1.0\n N N0 1 0.91 0.18 0.75 1.0\n N N1 1 0.09 0.82 0.25 1.0\n N N2 1 0.49 0.01 0.75 1.0\n N N3 1 0.51 0.99 0.25 1.0\n N N4 1 0.01 0.33 0.13 1.0\n N N5 1 0.66 0.33 0.37 1.0\n N N6 1 0.99 0.67 0.87 1.0\n N N7 1 0.34 0.67 0.63 1.0\n N N8 1 0.62 0.19 0.96 1.0\n N N9 1 0.81 0.81 0.46 1.0\n N N10 1 0.38 0.81 0.04 1.0\n N N11 1 0.19 0.19 0.54 1.0\n", + "zmatrix": "Ca\nCa 1 6.5\nCa 2 6.6 1 91\nCa 3 3.6 1 34 2 153\nCa 3 3.4 4 138 2 49\nCa 4 3.6 3 63 2 -28\nCa 6 3.4 2 59 4 0\nCa 1 3.4 2 21 7 153\nV 3 3.1 5 57 6 -55\nV 6 3.1 5 44 9 115\nV 8 3.1 1 57 7 55\nV 7 3.1 1 44 11 -115\nN 9 1.9 6 52 3 -70\nN 11 1.9 7 52 8 70\nN 9 1.8 10 2 6 63\nN 11 1.8 12 2 7 -63\nN 2 2.7 8 60 14 100\nN 7 2.4 6 47 8 -16\nN 4 2.7 3 60 13 -100\nN 6 2.4 7 47 3 16\nN 9 1.8 3 53 5 -62\nN 12 1.8 4 8 7 -12\nN 11 1.8 8 53 1 62\nN 10 1.8 2 8 6 12", + "mbid": "mb-log-kvrh-03170", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca V V V V N N N N N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca V V V V N N N N N N N N N N N N 5.64 5.94 11.65 89 87 61", + "crystal_text_llm": "5.6 5.9 11.6\n89 87 61\nCa\n0.84 0.77 0.08\nCa\n0.05 0.41 0.35\nCa\n0.46 0.59 0.85\nCa\n0.95 0.59 0.65\nCa\n0.16 0.23 0.92\nCa\n0.61 0.23 0.58\nCa\n0.39 0.77 0.42\nCa\n0.54 0.41 0.15\nV\n0.77 0.00 0.84\nV\n0.23 0.00 0.66\nV\n0.23 1.00 0.16\nV\n0.77 1.00 0.34\nN\n0.91 0.18 0.75\nN\n0.09 0.82 0.25\nN\n0.49 0.01 0.75\nN\n0.51 0.99 0.25\nN\n0.01 0.33 0.13\nN\n0.66 0.33 0.37\nN\n0.99 0.67 0.87\nN\n0.34 0.67 0.63\nN\n0.62 0.19 0.96\nN\n0.81 0.81 0.46\nN\n0.38 0.81 0.04\nN\n0.19 0.19 0.54", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca V V V V N N N N N N N N N N N N 0 16 + o o 0 20 o + - 0 22 o o o 0 15 o o o 0 18 o o - 0 13 + o o 1 16 o o o 1 17 - o o 1 21 - o o 1 15 o - o 1 23 o o o 1 13 o o o 2 20 o o o 2 19 o o o 2 18 - o o 2 12 o o o 2 14 o + o 2 22 o o + 3 12 o o o 3 21 o o o 3 14 o + o 3 23 + o o 3 19 + o o 3 18 o o o 4 12 - o o 4 16 o o + 4 14 o o o 4 20 o o o 4 22 o - + 4 18 - o o 5 23 o o o 5 21 o - o 5 14 o o o 5 19 o o o 5 12 o o o 5 17 o o o 6 19 o o o 6 13 o o o 6 17 o o o 6 15 o o o 6 23 o + o 6 21 o o o 7 20 o o - 7 15 o - o 7 13 o o o 7 16 + o o 7 17 o o o 7 22 o o o 8 14 o o o 8 20 o o o 8 18 o - o 8 12 o o o 9 19 o - o 9 12 - o o 9 23 o o o 9 14 o o o 10 13 o o o 10 16 o + o 10 22 o o o 10 15 o o o 11 15 o o o 11 21 o o o 11 13 + o o 11 17 o + o " + }, + { + "local_env": "C2/m\nC (2a) [N]C#N\nN (4i) [C]#N\nNa (4i) [C]#N.[N][Na].[N].[N].[N].[Na]", + "composition": "C2N4Na4", + "cif_symmetrized": "data_Na2CN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.06\n_cell_length_b 5.01\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na2CN2\n_chemical_formula_sum 'Na4 C2 N4'\n_cell_volume 132.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.17 0.5 0.31 1.0\n C C1 2 0.0 0.0 0.0 1.0\n N N2 4 0.16 0.0 0.23 1.0\n", + "cif_p1": "data_Na2CN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.01\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CN2\n_chemical_formula_sum 'Na4 C2 N4'\n_cell_volume 132.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.17 0.5 0.31 1.0\n Na Na1 1 0.83 0.5 0.69 1.0\n Na Na2 1 0.67 0.0 0.31 1.0\n Na Na3 1 0.33 0.0 0.69 1.0\n C C4 1 0.0 0.0 0.0 1.0\n C C5 1 0.5 0.5 0.0 1.0\n N N6 1 0.34 0.5 0.77 1.0\n N N7 1 0.66 0.5 0.23 1.0\n N N8 1 0.84 0.0 0.77 1.0\n N N9 1 0.16 0.0 0.23 1.0\n", + "zmatrix": "Na\nNa 1 3.2\nNa 2 3.2 1 67\nNa 3 3.2 1 56 2 83\nC 1 3.0 3 59 4 -88\nC 1 2.8 3 55 5 -95\nN 1 2.4 4 51 2 -60\nN 6 1.2 2 11 3 -87\nN 3 2.4 4 51 2 58\nN 5 1.2 4 11 3 0", + "mbid": "mb-log-kvrh-03173", + "atom_sequences": "Na Na Na Na C C N N N N", + "atom_sequences_plusplus": "Na Na Na Na C C N N N N 5.06 5.01 5.58 90 110 90", + "crystal_text_llm": "5.1 5.0 5.6\n90 110 90\nNa\n0.17 0.50 0.31\nNa\n0.83 0.50 0.69\nNa\n0.67 0.00 0.31\nNa\n0.33 0.00 0.69\nC\n0.00 0.00 0.00\nC\n0.50 0.50 0.00\nN\n0.34 0.50 0.77\nN\n0.66 0.50 0.23\nN\n0.84 0.00 0.77\nN\n0.16 0.00 0.23", + "slices": "C N N Na Na 0 1 - - o 0 2 o o - 0 3 o - - 0 3 - o - 0 3 - - - 0 4 o o o 0 4 o - o 0 4 - o o 1 3 o o o 1 4 + + o 1 4 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 - o o 2 3 o o o 2 3 - - o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nNd (1a)", + "composition": "B6Nd", + "cif_symmetrized": "data_NdB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdB6\n_chemical_formula_sum 'Nd1 B6'\n_cell_volume 70.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_NdB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdB6\n_chemical_formula_sum 'Nd1 B6'\n_cell_volume 70.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", + "zmatrix": "Nd\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.8 3 45 1 -135\nB 3 1.8 2 45 4 180\nB 5 1.8 2 60 3 -55\nB 2 1.8 3 45 4 -90", + "mbid": "mb-log-kvrh-03175", + "atom_sequences": "Nd B B B B B B", + "atom_sequences_plusplus": "Nd B B B B B B 4.14 4.14 4.14 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nNd\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", + "slices": "Nd B B B B B B 0 6 - - - 0 6 - - o 0 6 o - - 0 6 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 3 4 o o + 4 5 o o o 4 6 o o o 5 6 o - o " + }, + { + "local_env": "Pm-3m\nPb (1a) [La@@]123[La@]45[La@@]61[La@@]17[La]892[La]2%103[La@@]34[La@]45[La@@]61[La@]14[La]479[Pb]82[La]%10314\nC (1b) [La]1[La@@]23[La]4[La]562[C@@]21[La@]35[La@]462\nLa (3c) [C][La][C]", + "composition": "CLa3Pb", + "cif_symmetrized": "data_La3PbC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3PbC\n_chemical_formula_sum 'La3 Pb1 C1'\n_cell_volume 144.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_La3PbC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3PbC\n_chemical_formula_sum 'La3 Pb1 C1'\n_cell_volume 144.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.0 0.5 1.0\n La La2 1 0.0 0.5 0.5 1.0\n La La3 1 0.5 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "La\nLa 1 3.7\nLa 1 3.7 2 60\nPb 1 3.7 2 60 3 -71\nC 1 2.6 2 45 3 55", + "mbid": "mb-log-kvrh-03177", + "atom_sequences": "La La La Pb C", + "atom_sequences_plusplus": "La La La Pb C 5.24 5.24 5.24 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nLa\n0.50 0.50 0.00\nPb\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "La La La Pb C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Zr]1234[Pd]56[Zr]7892[Pd]21[Zr]1%10%113[Zr]3%1282[Pd]2891[Zr]1945[Zr]4672[Pd]29[Zr]5%1181[Pd]%103[Zr]%12425\nZr (2e) [Zr@]123[Pd@]45[Zr@]67[Pd@@]81[Zr]19%105[Zr]5%11%12[Zr@@]%132[Zr@]23[Zr@]34[Zr]1%112[Zr@]%12([Pd@@]69[Zr@]85%13)[Pd@]7%103", + "composition": "PdZr2", + "cif_symmetrized": "data_Zr2Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 10.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zr2Pd\n_chemical_formula_sum 'Zr4 Pd2'\n_cell_volume 122.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.34 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 5.92\n_cell_angle_alpha 106.48\n_cell_angle_beta 106.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Pd\n_chemical_formula_sum 'Zr2 Pd1'\n_cell_volume 61.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.66 0.66 0.31 1.0\n Zr Zr1 1 0.34 0.34 0.69 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.1\nPd 1 2.9 2 76", + "mbid": "mb-log-kvrh-03196", + "atom_sequences": "Zr Zr Pd", + "atom_sequences_plusplus": "Zr Zr Pd 3.36 3.36 5.92 106 106 90", + "crystal_text_llm": "3.4 3.4 5.9\n106 106 90\nZr\n0.66 0.66 0.31\nZr\n0.34 0.34 0.69\nPd\n0.00 0.00 0.00", + "slices": "Zr Zr Pd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "C2/m\nH (1a) [V]123[VH]45[V]62[V]21[V]34[V]562\nV (2i) [VH3]", + "composition": "HV2", + "cif_symmetrized": "data_V2H\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 4.44\n_cell_length_b 2.95\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2H\n_chemical_formula_sum 'V4 H2'\n_cell_volume 57.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.23 0.5 0.27 1.0\n H H1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2H\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.67\n_cell_length_b 2.67\n_cell_length_c 4.44\n_cell_angle_alpha 83.9\n_cell_angle_beta 83.9\n_cell_angle_gamma 67.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2H\n_chemical_formula_sum 'V2 H1'\n_cell_volume 28.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.28 0.28 0.78 1.0\n V V1 1 0.74 0.74 0.24 1.0\n H H2 1 0.01 0.01 0.51 1.0\n", + "zmatrix": "V\nV 1 2.9\nH 1 1.8 2 85", + "mbid": "mb-log-kvrh-03200", + "atom_sequences": "V V H", + "atom_sequences_plusplus": "V V H 2.67 2.67 4.44 83 83 67", + "crystal_text_llm": "2.7 2.7 4.4\n83 83 67\nV\n0.28 0.28 0.78\nV\n0.74 0.74 0.24\nH\n0.01 0.01 0.51", + "slices": "V V H 0 2 o o o 0 2 + o o 0 2 o + o 1 2 + o o 1 2 o + o 1 2 + + o " + }, + { + "local_env": "Pmn2_1\nO (2a) [Li]O[P].[Li].[Li]\nO (2a) [Li]O[P].[Li].[Li]\nLi (2a) [Li][O].[O].[O].[O]\nP (2a) [O]P(=O)([O])[O]\nO (4b) [Li]O[P].[Li].[Li]\nLi (4b) [Li][O].[O].[O].[O]", + "composition": "Li6O8P2", + "cif_symmetrized": "data_Li3PO4\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 6.18\n_cell_length_b 5.3\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Li3PO4\n_chemical_formula_sum 'Li6 P2 O8'\n_cell_volume 161.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.67 0.01 1.0\n Li Li1 2 0.0 0.84 0.51 1.0\n P P2 2 0.0 0.18 0.0 1.0\n O O3 4 0.21 0.31 0.11 1.0\n O O4 2 0.0 0.18 0.69 1.0\n O O5 2 0.0 0.9 0.1 1.0\n", + "cif_p1": "data_Li3PO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 5.3\n_cell_length_c 6.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3PO4\n_chemical_formula_sum 'Li6 P2 O8'\n_cell_volume 161.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.51 0.84 0.0 1.0\n Li Li1 1 0.01 0.16 0.5 1.0\n Li Li2 1 0.51 0.33 0.75 1.0\n Li Li3 1 0.01 0.67 0.75 1.0\n Li Li4 1 0.01 0.67 0.25 1.0\n Li Li5 1 0.51 0.33 0.25 1.0\n P P14 1 0.5 0.82 0.5 1.0\n P P15 1 0.0 0.18 0.0 1.0\n O O6 1 0.11 0.31 0.21 1.0\n O O7 1 0.6 0.1 0.5 1.0\n O O8 1 0.19 0.82 0.5 1.0\n O O9 1 0.69 0.18 0.0 1.0\n O O10 1 0.61 0.69 0.71 1.0\n O O11 1 0.11 0.31 0.79 1.0\n O O12 1 0.1 0.9 0.0 1.0\n O O13 1 0.61 0.69 0.29 1.0\n", + "zmatrix": "Li\nLi 1 5.4\nLi 2 3.0 1 73\nLi 3 3.1 2 62 1 79\nLi 1 3.0 4 30 2 58\nLi 2 3.0 3 60 5 55\nP 4 3.0 5 59 3 55\nP 5 3.0 6 60 2 -71\nO 8 1.6 5 35 6 35\nO 6 2.0 3 40 2 -91\nO 7 1.6 4 35 5 30\nO 6 1.9 10 106 9 -116\nO 7 1.6 3 35 11 125\nO 4 2.0 3 40 2 47\nO 5 2.0 1 41 11 121\nO 7 1.6 6 35 1 -34", + "mbid": "mb-log-kvrh-03202", + "atom_sequences": "Li Li Li Li Li Li P P O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li P P O O O O O O O O 4.92 5.3 6.18 90 90 90", + "crystal_text_llm": "4.9 5.3 6.2\n90 90 90\nLi\n0.51 0.84 0.00\nLi\n0.01 0.16 0.50\nLi\n0.51 0.33 0.75\nLi\n0.01 0.67 0.75\nLi\n0.01 0.67 0.25\nLi\n0.51 0.33 0.25\nP\n0.50 0.82 0.50\nP\n0.00 0.18 0.00\nO\n0.11 0.31 0.21\nO\n0.60 0.10 0.50\nO\n0.19 0.82 0.50\nO\n0.69 0.18 0.00\nO\n0.61 0.69 0.71\nO\n0.11 0.31 0.79\nO\n0.10 0.90 0.00\nO\n0.61 0.69 0.29", + "slices": "Li Li Li Li Li Li P P O O O O O O O O 0 14 o o o 0 12 o o - 0 15 o o o 0 11 o + o 1 9 - o o 1 10 o - o 1 8 o o o 1 13 o o o 2 13 o o o 2 9 o o o 2 11 o o + 2 12 o o o 3 12 - o o 3 13 o o o 3 10 o o o 3 14 o o + 4 15 - o o 4 8 o o o 4 14 o o o 4 10 o o o 5 8 o o o 5 11 o o o 5 9 o o o 5 15 o o o 6 10 o o o 6 15 o o o 6 12 o o o 6 9 o + o 7 11 - o o 7 14 o - o 7 13 o o - 7 8 o o o " + }, + { + "local_env": "P6/mmm\nYb (1a) [Yb]1[Yb]2345[Co]6789[Co]%10%11%124[Co]4%13%145[Co]5%15%163[Co]3%17%182[Co]2%19%20%21[Yb]%22%23%241[Co]1%256([Co]6%10%22([Co]%104%24([Co]52%23([B]%15%18%20)[B]%13%16%10)[B]%12%146)[B]9%111)[B]18[Co]273[B]%17%19[Co]%21%2512\nB (2c) [Co]12[Co]3[Co@@]45[Co@@]62[Co@@]21[Co@@]34[B@]562\nCo (3g) [B][Co]([B])([B])[B]", + "composition": "B2Co3Yb", + "cif_symmetrized": "data_YbCo3B2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 2.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YbCo3B2\n_chemical_formula_sum 'Yb1 Co3 B2'\n_cell_volume 63.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n B B2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YbCo3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 2.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCo3B2\n_chemical_formula_sum 'Yb1 Co3 B2'\n_cell_volume 63.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb5 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.5 0.5 0.5 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Yb\nCo 1 2.9\nCo 2 2.6 1 64\nCo 2 2.6 1 64 3 -150\nB 2 2.0 3 51 1 -87\nB 2 2.0 4 51 5 57", + "mbid": "mb-log-kvrh-03205", + "atom_sequences": "Yb Co Co Co B B", + "atom_sequences_plusplus": "Yb Co Co Co B B 5.17 5.17 2.76 90 90 120", + "crystal_text_llm": "5.2 5.2 2.8\n90 90 119\nYb\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00", + "slices": "Yb Co Co Co B B 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 0 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 2 5 o - o 2 5 o - + 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "P6/mmm\nTh (1a) [Ag]12[Ag]3[Th]4562[Ag@@]21[Ag]5[Ag]6[Ag@@]34[Th]1342[Ag@]25[Ag@@]64[Th]4785[Ag@]1([Ag@]34[Ag]68)[Ag]27\nAg (2d) [Ag]12[Th]345[Ag]678[Th@@]91[Ag]1%10%11[Th@@]%122[Ag]2%134[Th]436[Ag]5712[Th]%11%12%13[Ag]4[Th@]89%10", + "composition": "Ag2Th", + "cif_symmetrized": "data_ThAg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ThAg2\n_chemical_formula_sum 'Th1 Ag2'\n_cell_volume 70.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_ThAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAg2\n_chemical_formula_sum 'Th1 Ag2'\n_cell_volume 70.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th2 1 0.0 0.0 0.0 1.0\n Ag Ag0 1 0.33 0.67 0.5 1.0\n Ag Ag1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Th\nAg 1 3.3\nAg 2 2.8 1 65", + "mbid": "mb-log-kvrh-03206", + "atom_sequences": "Th Ag Ag", + "atom_sequences_plusplus": "Th Ag Ag 4.91 4.91 3.36 90 90 120", + "crystal_text_llm": "4.9 4.9 3.4\n90 90 119\nTh\n0.00 0.00 0.00\nAg\n0.33 0.67 0.50\nAg\n0.67 0.33 0.50", + "slices": "Th Ag Ag 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "Immm\nPt (1a) [PtH2]\nH (2i) [Li][PtH]([Li])([Li])[Li].[Li]\nLi (2i) [PtH][PtH].[PtH][PtH].[LiH]", + "composition": "H2Li2Pt", + "cif_symmetrized": "data_Li2H2Pt\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.02\n_cell_length_b 3.33\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Li2H2Pt\n_chemical_formula_sum 'Li4 H4 Pt2'\n_cell_volume 101.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.36 1.0\n H H1 4 0.0 0.0 0.17 1.0\n Pt Pt2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li2H2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 5.52\n_cell_angle_alpha 144.94\n_cell_angle_beta 148.29\n_cell_angle_gamma 47.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2H2Pt\n_chemical_formula_sum 'Li2 H2 Pt1'\n_cell_volume 50.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.64 0.64 0.0 1.0\n Li Li1 1 0.36 0.36 0.0 1.0\n H H2 1 0.83 0.83 0.0 1.0\n H H3 1 0.17 0.17 0.0 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nH 1 2.0 2 180\nH 2 2.0 1 180 3 -90\nPt 4 1.7 2 180 1 90", + "mbid": "mb-log-kvrh-03212", + "atom_sequences": "Li Li H H Pt", + "atom_sequences_plusplus": "Li Li H H Pt 5.52 5.52 5.52 144 148 47", + "crystal_text_llm": "5.5 5.5 5.5\n144 148 47\nLi\n0.64 0.64 0.00\nLi\n0.36 0.36 0.00\nH\n0.83 0.83 0.00\nH\n0.17 0.17 0.00\nPt\n0.00 0.00 0.00", + "slices": "Li Li H H Pt 0 3 o o - 0 3 o + o 0 3 + o o 0 3 + + + 0 2 o o o 1 2 - - - 1 2 - o o 1 2 o - o 1 2 o o + 1 3 o o o 2 4 + + o 3 4 o o o " + }, + { + "local_env": "R-3m\nCu (1a) [Pt]1234[Pt]567[Pt]891[Cu]1%1045[Pt]45%11[Cu@@]%122[Cu@@]23[Cu@@]37[Cu@@]76[Cu@]8([Cu@@]94%12)[Pt]%10%117[Pt]1523\nPt (1b) [Cu]1234[Cu]567[Cu]891[Pt]1%1045[Cu]45%11[Pt@@]%122[Pt@]23[Pt@@]37[Pt@]76[Pt@]8([Pt@@]94%12)[Cu]%10%117[Cu]1523", + "composition": "CuPt", + "cif_symmetrized": "data_CuPt\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 12.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CuPt\n_chemical_formula_sum 'Cu3 Pt3'\n_cell_volume 84.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.0 0.0 1.0\n Pt Pt1 3 -0.0 -0.0 0.5 1.0\n", + "cif_p1": "data_CuPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 34.96\n_cell_angle_beta 34.96\n_cell_angle_gamma 34.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPt\n_chemical_formula_sum 'Cu1 Pt1'\n_cell_volume 28.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cu\nPt 1 6.4", + "mbid": "mb-log-kvrh-03213", + "atom_sequences": "Cu Pt", + "atom_sequences_plusplus": "Cu Pt 4.57 4.57 4.57 34 34 34", + "crystal_text_llm": "4.6 4.6 4.6\n34 34 34\nCu\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50", + "slices": "Cu Pt 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 0 o + - 0 0 + - o 0 0 + o - 1 1 o + - 1 1 + - o 1 1 + o - " + }, + { + "local_env": "P6_3/mmc\nPd (2d) [Tc]1234[Tc]567[Tc]891[Pd]1%1045[Tc]45%11[Tc@@]%122[Tc@@]34[Tc@]27[Tc@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123\nTc (6h) [Tc@@]123[Tc@@]45[Pd@]61[Tc]178[Pd@]95[Tc]5%10%11[Pd@@]24[Tc]245[Pd@]53[Tc]361[Tc]125[Tc]79%10[Tc]8%11431", + "composition": "Pd2Tc6", + "cif_symmetrized": "data_Tc3Pd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tc3Pd\n_chemical_formula_sum 'Tc6 Pd2'\n_cell_volume 117.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 6 0.16 0.32 0.25 1.0\n Pd Pd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Tc3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc3Pd\n_chemical_formula_sum 'Tc6 Pd2'\n_cell_volume 117.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.84 0.16 0.75 1.0\n Tc Tc1 1 0.32 0.16 0.75 1.0\n Tc Tc2 1 0.84 0.68 0.75 1.0\n Tc Tc3 1 0.16 0.84 0.25 1.0\n Tc Tc4 1 0.68 0.84 0.25 1.0\n Tc Tc5 1 0.16 0.32 0.25 1.0\n Pd Pd6 1 0.67 0.33 0.25 1.0\n Pd Pd7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 2.9\nTc 2 2.9 1 60\nTc 2 4.8 3 72 1 -151\nTc 3 2.7 4 32 2 121\nTc 2 2.7 5 47 4 45\nPd 1 2.8 2 58 3 -69\nPd 4 2.8 5 58 6 69", + "mbid": "mb-log-kvrh-03216", + "atom_sequences": "Tc Tc Tc Tc Tc Tc Pd Pd", + "atom_sequences_plusplus": "Tc Tc Tc Tc Tc Tc Pd Pd 5.55 5.55 4.39 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 119\nTc\n0.84 0.16 0.75\nTc\n0.32 0.16 0.75\nTc\n0.84 0.68 0.75\nTc\n0.16 0.84 0.25\nTc\n0.68 0.84 0.25\nTc\n0.16 0.32 0.25\nPd\n0.67 0.33 0.25\nPd\n0.33 0.67 0.75", + "slices": "Tc Tc Tc Tc Tc Tc Pd Pd 0 4 o - o 0 4 o - + 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 5 + o o 0 5 + o + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 3 o - o 1 3 o - + 1 6 o o o 1 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 6 o o o 2 6 o o + 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 7 o o - 5 7 o o o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "Pm-3m\nLi (1a) [Li][Pd]123[Pd@]45[Pd@@]63[Pd@@]37[Pd@]82[Pd@]21[Pd@@]15[Pd@@]54[Pd@]67[Pd@]45[Pd@]21[Pd@@]384\nPd (3c) [Li][Pd]1([Li])[Pd]2[Pd]([Pd]1[Pd]12[Pd]2[Pd][Pd]1[Pd]2)([Li])[Li]", + "composition": "LiPd3", + "cif_symmetrized": "data_LiPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LiPd3\n_chemical_formula_sum 'Li1 Pd3'\n_cell_volume 59.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LiPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd3\n_chemical_formula_sum 'Li1 Pd3'\n_cell_volume 59.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Li\nPd 1 2.8\nPd 2 2.8 1 60\nPd 1 2.8 3 60 2 71", + "mbid": "mb-log-kvrh-03218", + "atom_sequences": "Li Pd Pd Pd", + "atom_sequences_plusplus": "Li Pd Pd Pd 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 89\nLi\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Li Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mmm\nPa (1a) [O][Pa]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) O1[Pa]23O[Pa]451O[Pa]1(O4)O[Pa](O2)(O3)(O5)O1\nO (2d) O1[Pa@]23O[Pa@]41O[Pa]15(O3)O[Pa](O2)(O4)(O1)O5", + "composition": "O3Pa", + "cif_symmetrized": "data_PaO3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural PaO3\n_chemical_formula_sum 'Pa2 O6'\n_cell_volume 83.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.5 0.25 1.0\n O O2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_PaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 125.85\n_cell_angle_beta 125.85\n_cell_angle_gamma 80.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaO3\n_chemical_formula_sum 'Pa1 O3'\n_cell_volume 41.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 0.0 0.0 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.25 0.75 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pa\nO 1 2.4\nO 1 2.4 2 66\nO 2 2.4 3 57 1 100", + "mbid": "mb-log-kvrh-03221", + "atom_sequences": "Pa O O O", + "atom_sequences_plusplus": "Pa O O O 4.04 4.04 4.04 125 125 80", + "crystal_text_llm": "4.0 4.0 4.0\n125 125 80\nPa\n0.00 0.00 0.00\nO\n0.75 0.25 0.50\nO\n0.25 0.75 0.50\nO\n0.50 0.50 0.00", + "slices": "Pa O O O 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P6_3/mmc\nIr (2d) [Ru]1234[Ru]567[Ru]891[Ir]1%1045[Ru]45%11[Ru@@]%122[Ru@@]34[Ru@]27[Ru@]36[Ru@]48[Ru@]9%12[Ru]154[Ru]%10%1123\nRu (6h) [Ru]1234[Ru]567[Ru]89%101[Ir]125[Ru@@]25[Ir@]%117[Ru@@]76[Ru@]63[Ir@@]34[Ru]496[Ru]8%117[Ir]%1024[Ru@@]153", + "composition": "Ir2Ru6", + "cif_symmetrized": "data_IrRu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.48\n_cell_length_b 5.48\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural IrRu3\n_chemical_formula_sum 'Ir2 Ru6'\n_cell_volume 112.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 6 0.17 0.33 0.25 1.0\n Ir Ir1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_IrRu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 5.48\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRu3\n_chemical_formula_sum 'Ir2 Ru6'\n_cell_volume 112.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.33 0.67 0.75 1.0\n Ir Ir1 1 0.67 0.33 0.25 1.0\n Ru Ru2 1 0.17 0.33 0.25 1.0\n Ru Ru3 1 0.67 0.83 0.25 1.0\n Ru Ru4 1 0.17 0.83 0.25 1.0\n Ru Ru5 1 0.83 0.67 0.75 1.0\n Ru Ru6 1 0.33 0.17 0.75 1.0\n Ru Ru7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Ir\nIr 1 3.8\nRu 1 2.7 2 46\nRu 1 2.7 2 46 3 -92\nRu 1 2.7 3 62 4 71\nRu 4 2.7 2 59 1 56\nRu 3 2.7 2 59 1 -56\nRu 2 2.7 6 62 7 -71", + "mbid": "mb-log-kvrh-03229", + "atom_sequences": "Ir Ir Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Ir Ir Ru Ru Ru Ru Ru Ru 5.48 5.48 4.32 90 90 120", + "crystal_text_llm": "5.5 5.5 4.3\n90 90 120\nIr\n0.33 0.67 0.75\nIr\n0.67 0.33 0.25\nRu\n0.17 0.33 0.25\nRu\n0.67 0.83 0.25\nRu\n0.17 0.83 0.25\nRu\n0.83 0.67 0.75\nRu\n0.33 0.17 0.75\nRu\n0.83 0.17 0.75", + "slices": "Ir Ir Ru Ru Ru Ru Ru Ru 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPm (2d) [Zn]12[Zn]3[Zn]1[Pm]14([Zn]23)([Zn]2[Zn]3[Zn]1[Zn]23)[Zn]1[Zn]2[Zn]4[Zn]12\nZn (6h) [Zn]12[Pm@@]34[Zn]5[Pm@@]61[Zn]178[Zn]9%106[Pm@]62[Zn]2%113[Zn]3%124[Pm@]51[Zn]18%12[Zn]962[Zn]7%10%1131", + "composition": "Pm2Zn6", + "cif_symmetrized": "data_PmZn3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.44\n_cell_length_b 6.44\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PmZn3\n_chemical_formula_sum 'Pm2 Zn6'\n_cell_volume 159.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 2 0.33 0.67 0.75 1.0\n Zn Zn1 6 0.15 0.29 0.25 1.0\n", + "cif_p1": "data_PmZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44\n_cell_length_b 6.44\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PmZn3\n_chemical_formula_sum 'Pm2 Zn6'\n_cell_volume 159.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.33 0.67 0.75 1.0\n Pm Pm1 1 0.67 0.33 0.25 1.0\n Zn Zn2 1 0.15 0.29 0.25 1.0\n Zn Zn3 1 0.71 0.85 0.25 1.0\n Zn Zn4 1 0.15 0.85 0.25 1.0\n Zn Zn5 1 0.85 0.71 0.75 1.0\n Zn Zn6 1 0.29 0.15 0.75 1.0\n Zn Zn7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Pm\nPm 1 4.3\nZn 1 3.1 2 48\nZn 1 3.1 2 48 3 -105\nZn 1 3.1 4 73 3 -77\nZn 4 2.8 2 61 1 65\nZn 3 2.8 2 61 1 -65\nZn 2 3.1 7 73 6 77", + "mbid": "mb-log-kvrh-03231", + "atom_sequences": "Pm Pm Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Pm Pm Zn Zn Zn Zn Zn Zn 6.44 6.44 4.45 90 90 120", + "crystal_text_llm": "6.4 6.4 4.5\n90 90 119\nPm\n0.33 0.67 0.75\nPm\n0.67 0.33 0.25\nZn\n0.15 0.29 0.25\nZn\n0.71 0.85 0.25\nZn\n0.15 0.85 0.25\nZn\n0.85 0.71 0.75\nZn\n0.29 0.15 0.75\nZn\n0.85 0.15 0.75", + "slices": "Pm Pm Zn Zn Zn Zn Zn Zn 0 2 o o o 0 2 o o + 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "P6_3/mmc\nNi (2d) [Re]1234[Re]567[Re]891[Ni]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re]12345[Re]678[Re]9%103[Ni]356[Re@]56[Ni]%11%124[Re]4%131[Re]12%11[Ni@@]95[Re@]%101[Re@@]8%13[Ni@]74[Re@]36%12", + "composition": "Ni2Re6", + "cif_symmetrized": "data_Re3Ni\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Ni\n_chemical_formula_sum 'Re6 Ni2'\n_cell_volume 111.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.17 0.83 0.25 1.0\n Ni Ni1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Ni\n_chemical_formula_sum 'Re6 Ni2'\n_cell_volume 111.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.83 0.17 0.75 1.0\n Re Re1 1 0.33 0.17 0.75 1.0\n Re Re2 1 0.83 0.67 0.75 1.0\n Re Re3 1 0.17 0.83 0.25 1.0\n Re Re4 1 0.67 0.83 0.25 1.0\n Re Re5 1 0.17 0.33 0.25 1.0\n Ni Ni6 1 0.67 0.33 0.25 1.0\n Ni Ni7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Re\nRe 1 2.7\nRe 1 2.7 2 60\nRe 2 4.7 3 73 1 -151\nRe 3 2.7 4 30 2 122\nRe 2 2.7 4 30 5 -90\nNi 2 2.7 1 60 3 70\nNi 4 2.7 6 60 5 -70", + "mbid": "mb-log-kvrh-03232", + "atom_sequences": "Re Re Re Re Re Re Ni Ni", + "atom_sequences_plusplus": "Re Re Re Re Re Re Ni Ni 5.43 5.43 4.38 90 90 120", + "crystal_text_llm": "5.4 5.4 4.4\n90 90 119\nRe\n0.83 0.17 0.75\nRe\n0.33 0.17 0.75\nRe\n0.83 0.67 0.75\nRe\n0.17 0.83 0.25\nRe\n0.67 0.83 0.25\nRe\n0.17 0.33 0.25\nNi\n0.67 0.33 0.25\nNi\n0.33 0.67 0.75", + "slices": "Re Re Re Re Re Re Ni Ni 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 1 3 o - o 1 3 o - + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 o o + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Ga]12[Ga]3[Ga]1[Pr]14([Ga]23)([Ga]2[Ga]3[Ga]1[Ga]23)[Ga]1[Ga]2[Ga]4[Ga]12\nGa (6h) [Ga]12[Ga]3[Ga]1[Ga]([Ga]23)[Pr]123[Ga]4[Pr]5673[Ga]1[Pr@@]12[Ga]6[Pr@@]71[Ga]45", + "composition": "Ga6Pr2", + "cif_symmetrized": "data_PrGa3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PrGa3\n_chemical_formula_sum 'Pr2 Ga6'\n_cell_volume 170.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.75 1.0\n Ga Ga1 6 0.14 0.28 0.25 1.0\n", + "cif_p1": "data_PrGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGa3\n_chemical_formula_sum 'Pr2 Ga6'\n_cell_volume 170.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.33 0.67 0.75 1.0\n Pr Pr1 1 0.67 0.33 0.25 1.0\n Ga Ga2 1 0.14 0.28 0.25 1.0\n Ga Ga3 1 0.72 0.86 0.25 1.0\n Ga Ga4 1 0.14 0.86 0.25 1.0\n Ga Ga5 1 0.86 0.72 0.75 1.0\n Ga Ga6 1 0.28 0.14 0.75 1.0\n Ga Ga7 1 0.86 0.14 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 4.4\nGa 1 3.2 2 48\nGa 1 3.2 2 48 3 -106\nGa 1 3.2 4 72 3 -77\nGa 4 2.8 2 62 1 65\nGa 3 2.8 2 62 1 -65\nGa 2 3.2 7 72 6 77", + "mbid": "mb-log-kvrh-03233", + "atom_sequences": "Pr Pr Ga Ga Ga Ga Ga Ga", + "atom_sequences_plusplus": "Pr Pr Ga Ga Ga Ga Ga Ga 6.52 6.52 4.62 90 90 120", + "crystal_text_llm": "6.5 6.5 4.6\n90 90 120\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25\nGa\n0.14 0.28 0.25\nGa\n0.72 0.86 0.25\nGa\n0.14 0.86 0.25\nGa\n0.86 0.72 0.75\nGa\n0.28 0.14 0.75\nGa\n0.86 0.14 0.75", + "slices": "Pr Pr Ga Ga Ga Ga Ga Ga 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "P6_3/mmc\nOs (2d) [Tc]1234[Tc]567[Tc]891[Os]1%1045[Tc]45%11[Tc@@]%122[Tc@@]34[Tc@]27[Tc@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123\nTc (6h) [Tc]1234[Tc]567[Tc]89%101[Os]125[Tc@]25[Os@]%117[Tc@@]76[Tc@]63[Os@@]34[Tc]496[Tc]8%117[Os]%1024[Tc@]153", + "composition": "Os2Tc6", + "cif_symmetrized": "data_Tc3Os\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tc3Os\n_chemical_formula_sum 'Tc6 Os2'\n_cell_volume 116.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 6 0.17 0.33 0.25 1.0\n Os Os1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Tc3Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc3Os\n_chemical_formula_sum 'Tc6 Os2'\n_cell_volume 116.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.83 0.17 0.75 1.0\n Tc Tc1 1 0.33 0.17 0.75 1.0\n Tc Tc2 1 0.83 0.67 0.75 1.0\n Tc Tc3 1 0.17 0.83 0.25 1.0\n Tc Tc4 1 0.67 0.83 0.25 1.0\n Tc Tc5 1 0.17 0.33 0.25 1.0\n Os Os6 1 0.67 0.33 0.25 1.0\n Os Os7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 2.8\nTc 1 2.8 2 60\nTc 2 4.8 3 73 1 -151\nTc 3 2.7 4 30 2 122\nTc 2 2.7 4 30 5 -91\nOs 3 2.7 1 59 2 -70\nOs 4 2.7 5 59 6 70", + "mbid": "mb-log-kvrh-03234", + "atom_sequences": "Tc Tc Tc Tc Tc Tc Os Os", + "atom_sequences_plusplus": "Tc Tc Tc Tc Tc Tc Os Os 5.53 5.53 4.38 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 119\nTc\n0.83 0.17 0.75\nTc\n0.33 0.17 0.75\nTc\n0.83 0.67 0.75\nTc\n0.17 0.83 0.25\nTc\n0.67 0.83 0.25\nTc\n0.17 0.33 0.25\nOs\n0.67 0.33 0.25\nOs\n0.33 0.67 0.75", + "slices": "Tc Tc Tc Tc Tc Tc Os Os 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 1 3 o - o 1 3 o - + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 o o + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "Cmcm\nSr (2c) [Sn]1=[Sn][Ni]2=[Sn][Ni](=[Sn]1)[Sn][Ni]1[Sn][Ni]([Sn]2)[Sn]2[Sr][Sn]1[Sn]2\nNi (2c) [Sn][Ni]([Sn])([Sn])([Sn])[Sn]\nSn (2c) [Sr]1[Ni]2[Sr][Ni]1[Sn]12[Ni]2[Sr][Ni]1[Sr]2\nSn (2c) [Sr][Sn@]12[Sn][Sr][Ni@]32[Sr][Sn]1[Sr]3", + "composition": "Ni2Sn4Sr2", + "cif_symmetrized": "data_SrNiSn2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.65\n_cell_length_b 18.89\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrNiSn2\n_chemical_formula_sum 'Sr4 Ni4 Sn8'\n_cell_volume 403.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.11 0.75 1.0\n Ni Ni1 4 0.0 0.32 0.75 1.0\n Sn Sn2 4 0.0 0.25 0.25 1.0\n Sn Sn3 4 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_SrNiSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.65\n_cell_length_c 9.73\n_cell_angle_alpha 76.17\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiSn2\n_chemical_formula_sum 'Sr2 Ni2 Sn4'\n_cell_volume 201.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.89 0.22 1.0\n Sr Sr1 1 0.75 0.11 0.78 1.0\n Ni Ni2 1 0.75 0.32 0.36 1.0\n Ni Ni3 1 0.25 0.68 0.64 1.0\n Sn Sn4 1 0.75 0.45 0.09 1.0\n Sn Sn5 1 0.25 0.25 0.5 1.0\n Sn Sn6 1 0.75 0.75 0.5 1.0\n Sn Sn7 1 0.25 0.55 0.91 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nNi 1 3.5 2 36\nNi 2 3.5 1 36 3 -180\nSn 3 2.5 1 67 4 -180\nSn 3 2.6 4 38 2 90\nSn 4 2.6 3 38 6 180\nSn 4 2.5 2 67 7 -138", + "mbid": "mb-log-kvrh-03236", + "atom_sequences": "Sr Sr Ni Ni Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sr Sr Ni Ni Sn Sn Sn Sn 4.59 4.65 9.73 76 90 90", + "crystal_text_llm": "4.6 4.6 9.7\n76 90 90\nSr\n0.25 0.89 0.22\nSr\n0.75 0.11 0.78\nNi\n0.75 0.32 0.36\nNi\n0.25 0.68 0.64\nSn\n0.75 0.45 0.09\nSn\n0.25 0.25 0.50\nSn\n0.75 0.75 0.50\nSn\n0.25 0.55 0.91", + "slices": "Sr Sr Ni Ni Sn Sn Sn Sn 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 7 o o - 0 7 o + - 0 5 o o o 0 5 o + o 0 3 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 5 o o o 1 5 + o o 1 6 o - o 1 6 o o o 1 4 o - + 1 4 o o + 1 2 o o o 2 5 o o o 2 5 + o o 2 6 o - o 2 6 o o o 2 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + o 3 7 o o o 4 7 o o - 4 7 + o - " + }, + { + "local_env": "P6_3/mmc\nZr (2d) [Zn]12[Zn]3[Zn]1[Zr]14([Zn]23)([Zn]2[Zn]3[Zn]1[Zn]23)[Zn]1[Zn]2[Zn]4[Zn]12\nZn (6h) [Zn]12[Zr@@]34[Zn]5[Zr@@]61[Zn]178[Zn]9%106[Zr@]62[Zn]2%113[Zn]3%124[Zr@]51[Zn]18%12[Zn]962[Zn]7%10%1131", + "composition": "Zn6Zr2", + "cif_symmetrized": "data_ZrZn3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrZn3\n_chemical_formula_sum 'Zr2 Zn6'\n_cell_volume 131.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.75 1.0\n Zn Zn1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_ZrZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrZn3\n_chemical_formula_sum 'Zr2 Zn6'\n_cell_volume 131.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.33 0.67 0.75 1.0\n Zr Zr1 1 0.67 0.33 0.25 1.0\n Zn Zn2 1 0.16 0.32 0.25 1.0\n Zn Zn3 1 0.68 0.84 0.25 1.0\n Zn Zn4 1 0.16 0.84 0.25 1.0\n Zn Zn5 1 0.84 0.68 0.75 1.0\n Zn Zn6 1 0.32 0.16 0.75 1.0\n Zn Zn7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Zr\nZr 1 4.0\nZn 1 2.8 2 47\nZn 1 2.8 2 47 3 -97\nZn 1 2.8 4 66 3 -73\nZn 4 2.7 2 60 1 60\nZn 3 2.7 2 60 1 -60\nZn 2 2.8 7 66 6 73", + "mbid": "mb-log-kvrh-03251", + "atom_sequences": "Zr Zr Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Zr Zr Zn Zn Zn Zn Zn Zn 5.89 5.89 4.39 90 90 120", + "crystal_text_llm": "5.9 5.9 4.4\n90 90 120\nZr\n0.33 0.67 0.75\nZr\n0.67 0.33 0.25\nZn\n0.16 0.32 0.25\nZn\n0.68 0.84 0.25\nZn\n0.16 0.84 0.25\nZn\n0.84 0.68 0.75\nZn\n0.32 0.16 0.75\nZn\n0.84 0.16 0.75", + "slices": "Zr Zr Zn Zn Zn Zn Zn Zn 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nDy (2d) [Al]12[Al]3[Al]1[Dy]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Dy@]34[Al]5[Dy@@]61[Al]178[Al]9%106[Dy@]62[Al]2%113[Al]3%124[Dy@]51[Al]18%12[Al]962[Al]7%10%1131", + "composition": "Al6Dy2", + "cif_symmetrized": "data_DyAl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural DyAl3\n_chemical_formula_sum 'Dy2 Al6'\n_cell_volume 157.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.33 0.67 0.75 1.0\n Al Al1 6 0.15 0.29 0.25 1.0\n", + "cif_p1": "data_DyAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAl3\n_chemical_formula_sum 'Dy2 Al6'\n_cell_volume 157.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.67 0.33 0.25 1.0\n Dy Dy1 1 0.33 0.67 0.75 1.0\n Al Al2 1 0.85 0.15 0.75 1.0\n Al Al3 1 0.29 0.15 0.75 1.0\n Al Al4 1 0.85 0.71 0.75 1.0\n Al Al5 1 0.15 0.85 0.25 1.0\n Al Al6 1 0.71 0.85 0.25 1.0\n Al Al7 1 0.15 0.29 0.25 1.0\n", + "zmatrix": "Dy\nDy 1 4.3\nAl 1 3.1 2 99\nAl 1 3.1 2 47 3 51\nAl 1 3.1 2 47 3 -51\nAl 2 3.1 4 123 5 116\nAl 5 2.8 2 62 1 62\nAl 4 2.8 2 62 1 -62", + "mbid": "mb-log-kvrh-03255", + "atom_sequences": "Dy Dy Al Al Al Al Al Al", + "atom_sequences_plusplus": "Dy Dy Al Al Al Al Al Al 6.27 6.27 4.63 90 90 120", + "crystal_text_llm": "6.3 6.3 4.6\n90 90 120\nDy\n0.67 0.33 0.25\nDy\n0.33 0.67 0.75\nAl\n0.85 0.15 0.75\nAl\n0.29 0.15 0.75\nAl\n0.85 0.71 0.75\nAl\n0.15 0.85 0.25\nAl\n0.71 0.85 0.25\nAl\n0.15 0.29 0.25", + "slices": "Dy Dy Al Al Al Al Al Al 0 3 o o - 0 3 o o o 0 7 o o o 0 7 + o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 0 4 o o - 0 4 o o o 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 2 6 o - o 2 6 o - + 2 4 o - o 2 7 + o o 2 7 + o + 2 3 + o o 3 4 - - o 3 7 o o o 3 7 o o + 3 5 o - o 3 5 o - + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 6 - o o 6 7 + + o " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [Mg]1[Co@]23[Co]456[Co]7892[Co]2%1034[Co]31([Mg]5)([Mg]6)[Co]2([Co@@]%103[Mg]7)([Mg]8)[Mg]9\nMg (4f) [Mg]1[Co@]23[Co@]41[Co]2[Co]1[Co@@]25[Co@]6([Co]4[Co@]46[Co]67([Co]3[Co]36([Co@@]12[Mg]3)[Mg]7)[Mg]4)[Mg]5\nCo (6h) [Mg]1[Co]2345[Mg][Co]6781[Co]19%105[Co]2[Co]249([Co]31)[Mg][Co]8%10([Mg]6)([Mg]7)[Mg]2", + "composition": "Co8Mg4", + "cif_symmetrized": "data_MgCo2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MgCo2\n_chemical_formula_sum 'Mg4 Co8'\n_cell_volume 158.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.06 1.0\n Co Co1 6 0.17 0.34 0.75 1.0\n Co Co2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MgCo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCo2\n_chemical_formula_sum 'Mg4 Co8'\n_cell_volume 158.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.56 1.0\n Mg Mg1 1 0.33 0.67 0.44 1.0\n Mg Mg2 1 0.33 0.67 0.06 1.0\n Mg Mg3 1 0.67 0.33 0.94 1.0\n Co Co4 1 0.0 0.0 0.5 1.0\n Co Co5 1 0.0 0.0 0.0 1.0\n Co Co6 1 0.17 0.34 0.75 1.0\n Co Co7 1 0.17 0.83 0.75 1.0\n Co Co8 1 0.66 0.83 0.75 1.0\n Co Co9 1 0.83 0.66 0.25 1.0\n Co Co10 1 0.83 0.17 0.25 1.0\n Co Co11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.0\nMg 2 2.9 1 110\nMg 1 2.9 2 110 3 180\nCo 2 2.8 1 58 3 90\nCo 3 2.8 5 61 2 -180\nCo 5 2.4 2 64 1 73\nCo 7 2.4 2 65 5 -147\nCo 8 2.4 7 60 2 -75\nCo 1 2.8 2 59 3 29\nCo 10 2.4 1 65 5 -92\nCo 11 2.4 10 60 5 30", + "mbid": "mb-log-kvrh-03257", + "atom_sequences": "Mg Mg Mg Mg Co Co Co Co Co Co Co Co", + "atom_sequences_plusplus": "Mg Mg Mg Mg Co Co Co Co Co Co Co Co 4.82 4.82 7.86 90 90 119", + "crystal_text_llm": "4.8 4.8 7.9\n90 90 119\nMg\n0.67 0.33 0.56\nMg\n0.33 0.67 0.44\nMg\n0.33 0.67 0.06\nMg\n0.67 0.33 0.94\nCo\n0.00 0.00 0.50\nCo\n0.00 0.00 0.00\nCo\n0.17 0.34 0.75\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.66 0.25\nCo\n0.83 0.17 0.25\nCo\n0.34 0.17 0.25", + "slices": "Mg Mg Mg Mg Co Co Co Co Co Co Co Co 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 + o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 6 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 7 o o o 1 2 o o o 1 8 o o o 2 5 o o o 2 5 o + o 2 5 + + o 2 6 o o - 2 3 - o - 2 3 o o - 2 3 o + - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 7 o o - 2 11 o + o 2 11 o o o 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + o + 3 5 + + + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 9 - - o 4 8 - - o 4 10 - o o 4 7 o - o 4 11 o o o 4 6 o o o 5 8 - - - 5 9 - - o 5 10 - o o 5 7 o - - 5 6 o o - 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P6_3/mmc\nTh (2d) [Pt]1234[Pt]567[Pt]82[Pt]29[Pt]%10%111[Th]1%1246[Pt]467[Pt]89[Pt]7%126[Pt]2%101[Pt]1%11[Pt]35[Pt]471\nPt (6h) [Th@@]123[Pt@]45[Pt@@]61[Th@@]14[Pt]478[Th]9%106[Pt@]62[Pt@]23[Th]3%115[Pt]5%122[Pt]496[Pt]8%10%11%12[Pt]1735", + "composition": "Pt6Th2", + "cif_symmetrized": "data_ThPt3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ThPt3\n_chemical_formula_sum 'Th2 Pt6'\n_cell_volume 153.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.33 0.67 0.75 1.0\n Pt Pt1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_ThPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThPt3\n_chemical_formula_sum 'Th2 Pt6'\n_cell_volume 153.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.33 0.67 0.75 1.0\n Th Th1 1 0.67 0.33 0.25 1.0\n Pt Pt2 1 0.16 0.32 0.25 1.0\n Pt Pt3 1 0.68 0.84 0.25 1.0\n Pt Pt4 1 0.16 0.84 0.25 1.0\n Pt Pt5 1 0.84 0.68 0.75 1.0\n Pt Pt6 1 0.32 0.16 0.75 1.0\n Pt Pt7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Th\nTh 1 4.2\nPt 2 3.0 1 46\nPt 2 3.0 1 46 3 92\nPt 1 3.1 3 60 4 71\nPt 1 3.0 4 60 2 57\nPt 1 3.0 3 60 2 -57\nPt 2 3.1 6 60 7 -71", + "mbid": "mb-log-kvrh-03263", + "atom_sequences": "Th Th Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Th Th Pt Pt Pt Pt Pt Pt 5.93 5.93 5.02 90 90 120", + "crystal_text_llm": "5.9 5.9 5.0\n90 90 120\nTh\n0.33 0.67 0.75\nTh\n0.67 0.33 0.25\nPt\n0.16 0.32 0.25\nPt\n0.68 0.84 0.25\nPt\n0.16 0.84 0.25\nPt\n0.84 0.68 0.75\nPt\n0.32 0.16 0.75\nPt\n0.84 0.16 0.75", + "slices": "Th Th Pt Pt Pt Pt Pt Pt 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "I4/mmm\nAc (1a) [Te][Ac]([Te])([Te])([Te])([Te])[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nTe (1b) [Te]1[Ac]2345[Te][Ac]671[Te][Ac]17([Te]4)([Te]6)[Te][Ac]5([Te]2)([Te]3)[Te]1\nTe (2d) [Te]1[Ac@]23[Te][Ac@]41[Te][Ac]15([Te]3)[Te][Ac]([Te]2)([Te]4)([Te]1)[Te]5", + "composition": "AcTe3", + "cif_symmetrized": "data_AcTe3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 11.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural AcTe3\n_chemical_formula_sum 'Ac2 Te6'\n_cell_volume 257.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.0 0.0 0.0 1.0\n Te Te1 4 0.0 0.5 0.25 1.0\n Te Te2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_AcTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71\n_cell_length_b 6.71\n_cell_length_c 6.71\n_cell_angle_alpha 139.08\n_cell_angle_beta 139.08\n_cell_angle_gamma 59.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcTe3\n_chemical_formula_sum 'Ac1 Te3'\n_cell_volume 128.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.75 0.25 0.5 1.0\n Te Te2 1 0.25 0.75 0.5 1.0\n Te Te3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ac\nTe 1 3.7\nTe 2 3.3 1 64\nTe 2 3.7 3 64 1 121", + "mbid": "mb-log-kvrh-03272", + "atom_sequences": "Ac Te Te Te", + "atom_sequences_plusplus": "Ac Te Te Te 6.71 6.71 6.71 139 139 59", + "crystal_text_llm": "6.7 6.7 6.7\n139 139 59\nAc\n0.00 0.00 0.00\nTe\n0.75 0.25 0.50\nTe\n0.25 0.75 0.50\nTe\n0.50 0.50 0.00", + "slices": "Ac Te Te Te 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "Cmcm\nMg (2c) [Mg]1[Y@]23[Y@]41[Y]156[Y]72([Mg][Y@@]23[Y@@]4([Mg]5)[Y@]36[Y@]72[Mg]3)[Mg]1\nY (2c) [Mg]1[Y]2345[Mg][Y@]67[Y]893[Y]32([Y@@]21[Y]1%105[Y]46([Y@@]79[Y@]321)[Y]%10)[Y]8\nY (2c) [Mg]1[Y][Y@@]23[Y@@]45[Mg][Y@@]61[Mg][Y@]1([Y@]34[Y@@]2([Mg]6)[Mg]1)[Mg]5", + "composition": "Mg2Y4", + "cif_symmetrized": "data_Y2Mg\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.7\n_cell_length_b 17.27\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Y2Mg\n_chemical_formula_sum 'Y8 Mg4'\n_cell_volume 351.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.27 0.25 1.0\n Y Y1 4 0.0 0.41 0.75 1.0\n Mg Mg2 4 0.0 0.07 0.75 1.0\n", + "cif_p1": "data_Y2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 8.83\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 77.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Mg\n_chemical_formula_sum 'Y4 Mg2'\n_cell_volume 175.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.98 0.04 0.0 1.0\n Y Y1 1 0.66 0.67 0.0 1.0\n Y Y2 1 0.8 0.41 0.5 1.0\n Y Y3 1 0.11 0.77 0.5 1.0\n Mg Mg4 1 0.32 0.35 0.0 1.0\n Mg Mg5 1 0.46 0.09 0.5 1.0\n", + "zmatrix": "Y\nY 1 5.5\nY 2 3.6 1 50\nY 2 3.4 3 63 1 142\nMg 1 3.3 2 34 3 90\nMg 3 3.3 1 51 5 88", + "mbid": "mb-log-kvrh-03273", + "atom_sequences": "Y Y Y Y Mg Mg", + "atom_sequences_plusplus": "Y Y Y Y Mg Mg 3.7 8.83 5.5 90 90 77", + "crystal_text_llm": "3.7 8.8 5.5\n90 90 77\nY\n0.98 0.04 0.00\nY\n0.66 0.67 0.00\nY\n0.80 0.41 0.50\nY\n0.11 0.77 0.50\nMg\n0.32 0.35 0.00\nMg\n0.46 0.09 0.50", + "slices": "Y Y Y Y Mg Mg 0 1 o - o 0 1 + - o 0 5 o o - 0 5 o o o 0 5 + o - 0 5 + o o 0 4 o o o 0 4 + o o 0 0 + o o 0 3 + - - 0 3 + - o 1 4 o o o 1 4 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 1 2 o o - 1 2 o o o 2 4 o o o 2 4 o o + 2 4 + o o 2 4 + o + 2 5 o o o 2 5 + o o 2 3 o o o 2 3 + o o 2 2 + o o 3 5 - + o 3 5 o + o 3 3 + o o 4 4 + o o 4 5 o o - 4 5 o o o 5 5 + o o " + }, + { + "local_env": "P6_3/mmc\nCo (2d) [Tc]1234[Tc]567[Tc]891[Co]1%1045[Tc]45%11[Tc@@]%122[Tc@@]34[Tc@]27[Tc@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123\nTc (6h) [Tc]12345[Tc]678[Tc]9%103[Co]356[Tc@@]56[Co]%11%124[Tc]4%131[Tc]12%11[Co@@]95[Tc@@]%101[Tc@@]8%13[Co@]74[Tc@]36%12", + "composition": "Co2Tc6", + "cif_symmetrized": "data_CoTc3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CoTc3\n_chemical_formula_sum 'Co2 Tc6'\n_cell_volume 107.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.33 0.67 0.75 1.0\n Tc Tc1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_CoTc3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoTc3\n_chemical_formula_sum 'Co2 Tc6'\n_cell_volume 107.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.33 0.67 0.75 1.0\n Co Co1 1 0.67 0.33 0.25 1.0\n Tc Tc2 1 0.17 0.33 0.25 1.0\n Tc Tc3 1 0.67 0.83 0.25 1.0\n Tc Tc4 1 0.17 0.83 0.25 1.0\n Tc Tc5 1 0.83 0.67 0.75 1.0\n Tc Tc6 1 0.33 0.17 0.75 1.0\n Tc Tc7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Co\nCo 1 3.8\nTc 1 2.7 2 45\nTc 1 2.7 3 61 2 55\nTc 1 2.7 3 61 4 71\nTc 2 2.7 4 60 1 -56\nTc 2 2.7 3 60 6 56\nTc 2 2.7 7 61 6 71", + "mbid": "mb-log-kvrh-03276", + "atom_sequences": "Co Co Tc Tc Tc Tc Tc Tc", + "atom_sequences_plusplus": "Co Co Tc Tc Tc Tc Tc Tc 5.38 5.38 4.3 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nCo\n0.33 0.67 0.75\nCo\n0.67 0.33 0.25\nTc\n0.17 0.33 0.25\nTc\n0.67 0.83 0.25\nTc\n0.17 0.83 0.25\nTc\n0.83 0.67 0.75\nTc\n0.33 0.17 0.75\nTc\n0.83 0.17 0.75", + "slices": "Co Co Tc Tc Tc Tc Tc Tc 0 2 o o o 0 2 o o + 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "Pm-3m\nAc (1a) [O][Ac]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (3c) [Ti]O[Ti]", + "composition": "AcO3Ti", + "cif_symmetrized": "data_AcTiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AcTiO3\n_chemical_formula_sum 'Ac1 Ti1 O3'\n_cell_volume 64.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AcTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcTiO3\n_chemical_formula_sum 'Ac1 Ti1 O3'\n_cell_volume 64.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ac\nTi 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-03279", + "atom_sequences": "Ac Ti O O O", + "atom_sequences_plusplus": "Ac Ti O O O 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nAc\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Ac Ti O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nAc (2d) [Si][Ac]([Si])([Si])([Si])([Si])[Si].[Si][Si].[Si][Si].[Si][Si]\nSi (6h) [Si]1[Si]2[Ac][Si@]34[Si]5[Ac]1[Si][Si]([Ac]2[Si]35)[Ac]4", + "composition": "Ac2Si6", + "cif_symmetrized": "data_AcSi3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural AcSi3\n_chemical_formula_sum 'Ac2 Si6'\n_cell_volume 171.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.75 1.0\n Si Si1 6 0.13 0.26 0.25 1.0\n", + "cif_p1": "data_AcSi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcSi3\n_chemical_formula_sum 'Ac2 Si6'\n_cell_volume 171.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.33 0.67 0.75 1.0\n Ac Ac1 1 0.67 0.33 0.25 1.0\n Si Si2 1 0.13 0.26 0.25 1.0\n Si Si3 1 0.74 0.87 0.25 1.0\n Si Si4 1 0.13 0.87 0.25 1.0\n Si Si5 1 0.87 0.74 0.75 1.0\n Si Si6 1 0.26 0.13 0.75 1.0\n Si Si7 1 0.87 0.13 0.75 1.0\n", + "zmatrix": "Ac\nAc 1 4.4\nSi 1 3.3 2 48\nSi 1 3.3 2 48 3 -112\nSi 1 3.3 4 76 3 -78\nSi 4 2.7 2 65 1 66\nSi 3 2.7 2 65 1 -66\nSi 2 3.3 7 76 6 78", + "mbid": "mb-log-kvrh-03283", + "atom_sequences": "Ac Ac Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ac Ac Si Si Si Si Si Si 6.52 6.52 4.64 90 90 120", + "crystal_text_llm": "6.5 6.5 4.6\n90 90 119\nAc\n0.33 0.67 0.75\nAc\n0.67 0.33 0.25\nSi\n0.13 0.26 0.25\nSi\n0.74 0.87 0.25\nSi\n0.13 0.87 0.25\nSi\n0.87 0.74 0.75\nSi\n0.26 0.13 0.75\nSi\n0.87 0.13 0.75", + "slices": "Ac Ac Si Si Si Si Si Si 0 2 o o o 0 2 o o + 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "P6_3/mmc\nSm (2d) [Ga]12[Ga]3[Ga]1[Sm]14([Ga]23)([Ga]2[Ga]3[Ga]1[Ga]23)[Ga]1[Ga]2[Ga]4[Ga]12\nGa (6h) [Ga]1[Ga]2[Sm@@]34[Sm]562[Sm]21([Ga]1[Ga]7[Ga]8[Ga]1[Ga]78)[Ga]5[Sm@@]32[Ga]46", + "composition": "Ga6Sm2", + "cif_symmetrized": "data_SmGa3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmGa3\n_chemical_formula_sum 'Sm2 Ga6'\n_cell_volume 162.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.33 0.67 0.75 1.0\n Ga Ga1 6 0.15 0.29 0.25 1.0\n", + "cif_p1": "data_SmGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGa3\n_chemical_formula_sum 'Sm2 Ga6'\n_cell_volume 162.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.33 0.67 0.75 1.0\n Sm Sm1 1 0.67 0.33 0.25 1.0\n Ga Ga2 1 0.15 0.29 0.25 1.0\n Ga Ga3 1 0.71 0.85 0.25 1.0\n Ga Ga4 1 0.15 0.85 0.25 1.0\n Ga Ga5 1 0.85 0.71 0.75 1.0\n Ga Ga6 1 0.29 0.15 0.75 1.0\n Ga Ga7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 4.3\nGa 1 3.1 2 47\nGa 1 3.1 2 47 3 -104\nGa 1 3.1 3 71 4 76\nGa 4 2.8 2 62 1 63\nGa 3 2.8 2 62 1 -63\nGa 2 3.1 6 71 7 -76", + "mbid": "mb-log-kvrh-03286", + "atom_sequences": "Sm Sm Ga Ga Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sm Sm Ga Ga Ga Ga Ga Ga 6.38 6.38 4.6 90 90 120", + "crystal_text_llm": "6.4 6.4 4.6\n90 90 120\nSm\n0.33 0.67 0.75\nSm\n0.67 0.33 0.25\nGa\n0.15 0.29 0.25\nGa\n0.71 0.85 0.25\nGa\n0.15 0.85 0.25\nGa\n0.85 0.71 0.75\nGa\n0.29 0.15 0.75\nGa\n0.85 0.15 0.75", + "slices": "Sm Sm Ga Ga Ga Ga Ga Ga 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "P6_3/mmc\nTc (2d) [Os]1234[Os]567[Os]891[Tc]1%1045[Os]45%11[Os@@]%122[Os@@]34[Os@]27[Os@]36[Os@]48[Os@]9%12[Os]154[Os]%10%1123\nOs (6h) [Os]12345[Os]678[Os]9%103[Tc]356[Os@]56[Tc]%11%124[Os]4%131[Os]12%11[Tc@@]95[Os@]%101[Os@@]8%13[Tc@]74[Os@]36%12", + "composition": "Os6Tc2", + "cif_symmetrized": "data_TcOs3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TcOs3\n_chemical_formula_sum 'Tc2 Os6'\n_cell_volume 115.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.33 0.67 0.75 1.0\n Os Os1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_TcOs3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcOs3\n_chemical_formula_sum 'Tc2 Os6'\n_cell_volume 115.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.33 0.67 0.75 1.0\n Tc Tc1 1 0.67 0.33 0.25 1.0\n Os Os2 1 0.17 0.33 0.25 1.0\n Os Os3 1 0.67 0.83 0.25 1.0\n Os Os4 1 0.17 0.83 0.25 1.0\n Os Os5 1 0.83 0.67 0.75 1.0\n Os Os6 1 0.33 0.17 0.75 1.0\n Os Os7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 3.9\nOs 1 2.7 2 46\nOs 1 2.7 3 61 2 55\nOs 1 2.7 4 61 3 -71\nOs 2 2.7 4 59 1 -56\nOs 2 2.7 3 59 6 56\nOs 2 2.7 6 61 7 -71", + "mbid": "mb-log-kvrh-03288", + "atom_sequences": "Tc Tc Os Os Os Os Os Os", + "atom_sequences_plusplus": "Tc Tc Os Os Os Os Os Os 5.52 5.52 4.36 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 119\nTc\n0.33 0.67 0.75\nTc\n0.67 0.33 0.25\nOs\n0.17 0.33 0.25\nOs\n0.67 0.83 0.25\nOs\n0.17 0.83 0.25\nOs\n0.83 0.67 0.75\nOs\n0.33 0.17 0.75\nOs\n0.83 0.17 0.75", + "slices": "Tc Tc Os Os Os Os Os Os 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2d) [Tc]1234[Tc]567[Tc]891[Ni]1%1045[Tc]45%11[Tc@@]%122[Tc@@]34[Tc@]27[Tc@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123\nTc (6h) [Tc]12345[Tc]678[Tc]9%103[Ni]356[Tc@]56[Ni]%11%124[Tc]4%131[Tc]12%11[Ni@@]95[Tc@]%101[Tc@]8%13[Ni@]74[Tc@]36%12", + "composition": "Ni2Tc6", + "cif_symmetrized": "data_Tc3Ni\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tc3Ni\n_chemical_formula_sum 'Tc6 Ni2'\n_cell_volume 108.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 6 0.17 0.33 0.25 1.0\n Ni Ni1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Tc3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc3Ni\n_chemical_formula_sum 'Tc6 Ni2'\n_cell_volume 108.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.83 0.67 0.75 1.0\n Tc Tc1 1 0.17 0.83 0.25 1.0\n Tc Tc2 1 0.67 0.83 0.25 1.0\n Tc Tc3 1 0.17 0.33 0.25 1.0\n Tc Tc4 1 0.83 0.17 0.75 1.0\n Tc Tc5 1 0.33 0.17 0.75 1.0\n Ni Ni6 1 0.67 0.33 0.25 1.0\n Ni Ni7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 4.6\nTc 1 2.7 2 30\nTc 2 2.7 3 60 1 -70\nTc 1 2.7 3 120 4 55\nTc 4 2.7 1 45 5 45\nNi 1 2.7 5 60 6 -70\nNi 3 2.7 2 60 4 -70", + "mbid": "mb-log-kvrh-03293", + "atom_sequences": "Tc Tc Tc Tc Tc Tc Ni Ni", + "atom_sequences_plusplus": "Tc Tc Tc Tc Tc Tc Ni Ni 5.38 5.38 4.33 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nTc\n0.83 0.67 0.75\nTc\n0.17 0.83 0.25\nTc\n0.67 0.83 0.25\nTc\n0.17 0.33 0.25\nTc\n0.83 0.17 0.75\nTc\n0.33 0.17 0.75\nNi\n0.67 0.33 0.25\nNi\n0.33 0.67 0.75", + "slices": "Tc Tc Tc Tc Tc Tc Ni Ni 0 7 o o o 0 7 + o o 0 5 o o o 0 5 + + o 0 2 o o o 0 2 o o + 0 4 o + o 0 4 o o o 0 6 o o o 0 6 o o + 0 1 + o o 0 1 + o + 1 6 - o o 1 6 o + o 1 3 o + o 1 3 o o o 1 2 - o o 1 2 o o o 1 7 o o - 1 7 o o o 1 5 o + - 1 5 o + o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 + + o 2 6 o + o 2 6 o o o 2 4 o + - 2 4 o + o 3 4 - o - 3 4 - o o 3 6 - o o 3 6 o o o 3 5 o o - 3 5 o o o 3 7 o o - 3 7 o o o 4 7 o - o 4 7 + o o 4 6 o o o 4 6 o o + 4 5 o o o 4 5 + o o 5 7 o o o 5 7 o - o 5 6 o o o 5 6 o o + " + }, + { + "local_env": "P6_3/mmc\nSm (2d) [Hg][Sm]([Hg])([Hg])([Hg])([Hg])[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (6h) [Hg][Sm]123[Hg][Sm]456[Hg]2[Sm]27([Hg]1)[Hg]34[Sm]([Hg]5)([Hg]62)([Hg]7)[Hg]", + "composition": "Hg6Sm2", + "cif_symmetrized": "data_SmHg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.77\n_cell_length_b 6.77\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmHg3\n_chemical_formula_sum 'Sm2 Hg6'\n_cell_volume 200.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.33 0.67 0.75 1.0\n Hg Hg1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_SmHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.77\n_cell_length_b 6.77\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmHg3\n_chemical_formula_sum 'Sm2 Hg6'\n_cell_volume 200.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.33 0.67 0.75 1.0\n Sm Sm1 1 0.67 0.33 0.25 1.0\n Hg Hg2 1 0.16 0.33 0.25 1.0\n Hg Hg3 1 0.67 0.84 0.25 1.0\n Hg Hg4 1 0.16 0.84 0.25 1.0\n Hg Hg5 1 0.84 0.67 0.75 1.0\n Hg Hg6 1 0.33 0.16 0.75 1.0\n Hg Hg7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 4.7\nHg 1 3.2 2 47\nHg 1 3.2 2 47 3 -95\nHg 1 3.2 4 65 3 -73\nHg 4 3.2 2 58 1 59\nHg 3 3.2 2 58 1 -59\nHg 2 3.2 7 65 6 73", + "mbid": "mb-log-kvrh-03297", + "atom_sequences": "Sm Sm Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Sm Sm Hg Hg Hg Hg Hg Hg 6.77 6.77 5.05 90 90 120", + "crystal_text_llm": "6.8 6.8 5.0\n90 90 120\nSm\n0.33 0.67 0.75\nSm\n0.67 0.33 0.25\nHg\n0.16 0.33 0.25\nHg\n0.67 0.84 0.25\nHg\n0.16 0.84 0.25\nHg\n0.84 0.67 0.75\nHg\n0.33 0.16 0.75\nHg\n0.84 0.16 0.75", + "slices": "Sm Sm Hg Hg Hg Hg Hg Hg 0 2 o o o 0 2 o o + 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nEr (2c) [Er]1234[Er]567[Er]891[Er]1%1045[Er]45%11[Er@@]%122[Er@@]34[Er@]27[Er@]36[Er@]48[Er@]9%12[Er]154[Er]%10%1123", + "composition": "Er2", + "cif_symmetrized": "data_Er\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Er\n_chemical_formula_sum Er2\n_cell_volume 61.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er\n_chemical_formula_sum Er2\n_cell_volume 61.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.33 0.67 0.25 1.0\n Er Er1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Er\nEr 1 3.5", + "mbid": "mb-log-kvrh-03322", + "atom_sequences": "Er Er", + "atom_sequences_plusplus": "Er Er 3.59 3.59 5.55 90 90 120", + "crystal_text_llm": "3.6 3.6 5.5\n90 90 120\nEr\n0.33 0.67 0.25\nEr\n0.67 0.33 0.75", + "slices": "Er Er 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P6/mmm\nTi (1a) B1=BB2[Ti@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Ti][B@@]12[B@@]34[Ti@@]56[B@@]72[Ti@@]26[B@@]61[Ti@]13[Ti@]45[Ti]7261", + "composition": "B2Ti", + "cif_symmetrized": "data_TiB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TiB2\n_chemical_formula_sum 'Ti1 B2'\n_cell_volume 25.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TiB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiB2\n_chemical_formula_sum 'Ti1 B2'\n_cell_volume 25.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ti\nB 1 2.4\nB 2 1.8 1 68", + "mbid": "mb-log-kvrh-03328", + "atom_sequences": "Ti B B", + "atom_sequences_plusplus": "Ti B B 3.04 3.04 3.22 90 90 120", + "crystal_text_llm": "3.0 3.0 3.2\n90 90 119\nTi\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Ti B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nFe (1a) [Fe@@]123[Co]456[Co]781[Fe@@]14[Co@]49[Fe@]%108[Co]8%11%122[Co]2%13%143[Fe@]35[Co]5%15%16%14[Fe]6782[Co]%10%12%15([Fe@@]%11%135)[Fe@]9%16[Co@@]143\nCo (1b) [Fe]1234[Fe@@]56[Co@]71[Fe]1894[Co@]43[Fe]3%10%11%12[Co@@]25[Fe]25%133[Co@@]36[Fe]671[Co@]18[Fe]784%10[Co]9%1126[Fe]5317[Co@]%12%138", + "composition": "CoFe", + "cif_symmetrized": "data_FeCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 2.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural FeCo\n_chemical_formula_sum 'Fe1 Co1'\n_cell_volume 22.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_FeCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 2.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCo\n_chemical_formula_sum 'Fe1 Co1'\n_cell_volume 22.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Fe\nCo 1 2.5", + "mbid": "mb-log-kvrh-03333", + "atom_sequences": "Fe Co", + "atom_sequences_plusplus": "Fe Co 2.84 2.84 2.84 90 90 90", + "crystal_text_llm": "2.8 2.8 2.8\n90 90 90\nFe\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Fe Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nCo (1a) [Co]1[Ga]2[Co]3[Ga]1[Co@]14[Ga]3[Co]3567[Ga]8[Co]2[Ga]3[Co@@]([Ga]15)([Ga]46)[Ga]7[Co]8\nGa (1b) [Co]1[Co@]23[Ga]4[Co]5678[Co]9%10%114[Ga]4[Co]%12%131[Ga]2[Co]13%12[Ga]2[Co]94%13[Co]62([Ga]51)([Ga]7%10)[Ga]8%11", + "composition": "CoGa", + "cif_symmetrized": "data_GaCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.89\n_cell_length_b 2.89\n_cell_length_c 2.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GaCo\n_chemical_formula_sum 'Ga1 Co1'\n_cell_volume 24.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GaCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 2.89\n_cell_length_c 2.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCo\n_chemical_formula_sum 'Ga1 Co1'\n_cell_volume 24.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ga\nCo 1 2.5", + "mbid": "mb-log-kvrh-03337", + "atom_sequences": "Ga Co", + "atom_sequences_plusplus": "Ga Co 2.89 2.89 2.89 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nGa\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00", + "slices": "Ga Co 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I-4\nGe (1a) [O][Ge]([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[Ge].[Li]", + "composition": "BGeLiO4", + "cif_symmetrized": "data_LiGeBO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 6.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural LiGeBO4\n_chemical_formula_sum 'Li2 Ge2 B2 O8'\n_cell_volume 145.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Ge Ge1 2 0.0 0.0 0.0 1.0\n B B2 2 0.0 0.5 0.75 1.0\n O O3 8 0.17 0.29 0.87 1.0\n", + "cif_p1": "data_LiGeBO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.76\n_cell_angle_alpha 118.66\n_cell_angle_beta 118.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGeBO4\n_chemical_formula_sum 'Li1 Ge1 B1 O4'\n_cell_volume 72.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Ge Ge6 1 0.0 0.0 0.0 1.0\n B B1 1 0.25 0.75 0.5 1.0\n O O2 1 0.15 0.7 0.73 1.0\n O O3 1 0.58 0.04 0.73 1.0\n O O4 1 0.96 0.85 0.27 1.0\n O O5 1 0.3 0.42 0.27 1.0\n", + "zmatrix": "Li\nGe 1 3.2\nB 2 2.9 1 56\nO 3 1.5 2 86 1 -162\nO 2 3.1 4 70 3 115\nO 1 2.0 3 108 2 -152\nO 3 1.5 2 31 1 -27", + "mbid": "mb-log-kvrh-03341", + "atom_sequences": "Li Ge B O O O O", + "atom_sequences_plusplus": "Li Ge B O O O O 4.56 4.56 4.76 118 118 90", + "crystal_text_llm": "4.6 4.6 4.8\n118 118 90\nLi\n0.50 0.50 0.00\nGe\n0.00 0.00 0.00\nB\n0.25 0.75 0.50\nO\n0.15 0.70 0.73\nO\n0.58 0.04 0.73\nO\n0.96 0.85 0.27\nO\n0.30 0.42 0.27", + "slices": "Li Ge B O O O O 0 6 o o o 0 3 o o - 0 4 o o - 0 5 o o o 1 4 - o - 1 3 o - - 1 5 - - o 1 6 o o o 2 3 o o o 2 5 - o o 2 6 o o o 2 4 o + o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Eu]12[Cd@]34[Eu]567[Eu]893[Cd@]32[Eu]2%10%11%12[Cd@@]%131[Eu]145[Cd@@]46[Eu]562%13[Cd]29%111[Eu]193%10[Cd@]78[Eu]4629[Cd@]%1251\nEu (1b) [Cd]12[Eu@@]34[Cd]5[Eu@]61[Cd@@]17[Eu@@]85[Cd@@]53[Eu]39%101[Cd@@]14[Eu@@]42[Cd@@]63[Eu@]27[Cd@@]94[Eu@@]51[Cd@]8%102", + "composition": "CdEu", + "cif_symmetrized": "data_EuCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuCd\n_chemical_formula_sum 'Eu1 Cd1'\n_cell_volume 63.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_EuCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuCd\n_chemical_formula_sum 'Eu1 Cd1'\n_cell_volume 63.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Eu\nCd 1 3.4", + "mbid": "mb-log-kvrh-03369", + "atom_sequences": "Eu Cd", + "atom_sequences_plusplus": "Eu Cd 3.98 3.98 3.98 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nEu\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Eu Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nV (1a) b1bbbbb1.[V]B1[B]B=BB=B1\nB (2d) [V][B@@]12B3[B@]45[V@]67[V@@]81[V@@]12[V]4[V]571[B@]368", + "composition": "B2V", + "cif_symmetrized": "data_VB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural VB2\n_chemical_formula_sum 'V1 B2'\n_cell_volume 23.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_VB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VB2\n_chemical_formula_sum 'V1 B2'\n_cell_volume 23.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "V\nB 1 2.3\nB 2 1.7 1 68", + "mbid": "mb-log-kvrh-03370", + "atom_sequences": "V B B", + "atom_sequences_plusplus": "V B B 3.0 3.0 3.03 90 90 120", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 120\nV\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "V B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Immm\nNb (1a) [Pd]1234[Pd]567[Pd@]83[Pd@@]39[Nb@@]%102[Pd]2%111[Nb]1%1245[Pd]43%10[Pd@@]3%11[Pd@]62[Nb@@]27[Pd]891[Pd]%12432\nPd (2i) [Nb@]123[Pd@@]45[Pd@@]61[Pd@]17[Pd@]82[Pd]293[Pd@@]34[Nb]4%105[Nb]561[Pd]1694[Nb]478[Nb]231[Pd]%10564", + "composition": "NbPd2", + "cif_symmetrized": "data_NbPd2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.88\n_cell_length_b 3.93\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural NbPd2\n_chemical_formula_sum 'Nb2 Pd4'\n_cell_volume 96.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_NbPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 3.93\n_cell_length_c 4.9\n_cell_angle_alpha 113.6\n_cell_angle_beta 107.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPd2\n_chemical_formula_sum 'Nb1 Pd2'\n_cell_volume 48.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.67 0.67 0.33 1.0\n Pd Pd2 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Nb\nPd 1 2.8\nPd 2 2.8 1 61", + "mbid": "mb-log-kvrh-03377", + "atom_sequences": "Nb Pd Pd", + "atom_sequences_plusplus": "Nb Pd Pd 2.88 3.93 4.9 113 107 90", + "crystal_text_llm": "2.9 3.9 4.9\n113 107 90\nNb\n0.00 0.00 0.00\nPd\n0.67 0.67 0.33\nPd\n0.33 0.33 0.67", + "slices": "Nb Pd Pd 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 2 2 + o o " + }, + { + "local_env": "P-3m1\nTi (1a) [S][Ti]([S])([S])([S])([S])[S]\nS (2d) [Ti]12[Ti]3[Ti]1[S]23", + "composition": "S2Ti", + "cif_symmetrized": "data_TiS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 64.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_TiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS2\n_chemical_formula_sum 'Ti1 S2'\n_cell_volume 64.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.0 0.0 0.0 1.0\n S S0 1 0.33 0.67 0.22 1.0\n S S1 1 0.67 0.33 0.78 1.0\n", + "zmatrix": "Ti\nS 1 2.4\nS 2 4.1 1 108", + "mbid": "mb-log-kvrh-03379", + "atom_sequences": "Ti S S", + "atom_sequences_plusplus": "Ti S S 3.42 3.42 6.42 90 90 120", + "crystal_text_llm": "3.4 3.4 6.4\n90 90 119\nTi\n0.00 0.00 0.00\nS\n0.33 0.67 0.22\nS\n0.67 0.33 0.78", + "slices": "Ti S S 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "P6/mmm\nHf (1a) B1=BB2[Hf@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Hf][B@@]12B3[Hf@@]45[Hf@@]63[B@@]32[Hf@@]26B1[Hf]432[Hf]5", + "composition": "B2Hf", + "cif_symmetrized": "data_HfB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HfB2\n_chemical_formula_sum 'Hf1 B2'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_HfB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfB2\n_chemical_formula_sum 'Hf1 B2'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Hf\nB 1 2.5\nB 2 1.8 1 69", + "mbid": "mb-log-kvrh-03398", + "atom_sequences": "Hf B B", + "atom_sequences_plusplus": "Hf B B 3.15 3.15 3.48 90 90 120", + "crystal_text_llm": "3.1 3.1 3.5\n90 90 119\nHf\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Hf B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "R-3m\nNa (1a) [Na][S].[S].[S].[S].[S].[S]\nLu (1b) [S][Lu]([S])([S])([S])([S])[S]\nS (2c) [Na]S([Lu])([Lu])([Lu])([Na])[Na]", + "composition": "LuNaS2", + "cif_symmetrized": "data_NaLuS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 19.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaLuS2\n_chemical_formula_sum 'Na3 Lu3 S6'\n_cell_volume 262.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Lu Lu1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.76 1.0\n", + "cif_p1": "data_NaLuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.01\n_cell_angle_alpha 73.83\n_cell_angle_beta 73.83\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLuS2\n_chemical_formula_sum 'Na1 Lu1 S2'\n_cell_volume 87.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Lu Lu1 1 0.5 0.5 0.5 1.0\n S S2 1 0.24 0.24 0.28 1.0\n S S3 1 0.76 0.76 0.72 1.0\n", + "zmatrix": "Na\nLu 1 5.6\nS 2 2.7 1 3\nS 2 2.7 3 180 1 120", + "mbid": "mb-log-kvrh-03405", + "atom_sequences": "Na Lu S S", + "atom_sequences_plusplus": "Na Lu S S 3.9 3.9 7.01 73 73 60", + "crystal_text_llm": "3.9 3.9 7.0\n73 73 60\nNa\n0.00 0.00 0.00\nLu\n0.50 0.50 0.50\nS\n0.24 0.24 0.28\nS\n0.76 0.76 0.72", + "slices": "Na Lu S S 0 3 - - - 0 3 o - - 0 3 - o - 0 2 o - o 0 2 - o o 0 2 o o o 1 2 o o o 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "R-3m\nNa (1a) F[Na].[F].[F].[F].[F].[F]\nH (1b) [F].F\nF (2c) F", + "composition": "F2HNa", + "cif_symmetrized": "data_NaHF2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 13.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaHF2\n_chemical_formula_sum 'Na3 H3 F6'\n_cell_volume 149.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n H H1 3 -0.0 -0.0 0.5 1.0\n F F2 6 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_NaHF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 40.83\n_cell_angle_beta 40.83\n_cell_angle_gamma 40.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHF2\n_chemical_formula_sum 'Na1 H1 F2'\n_cell_volume 49.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na3 1 0.0 0.0 0.0 1.0\n H H0 1 0.5 0.5 0.5 1.0\n F F1 1 0.58 0.58 0.58 1.0\n F F2 1 0.42 0.42 0.42 1.0\n", + "zmatrix": "Na\nH 1 6.9\nF 2 1.1 1 180\nF 2 1.1 3 180 1 90", + "mbid": "mb-log-kvrh-03412", + "atom_sequences": "Na H F F", + "atom_sequences_plusplus": "Na H F F 5.05 5.05 5.05 40 40 40", + "crystal_text_llm": "5.0 5.0 5.0\n40 40 40\nNa\n0.00 0.00 0.00\nH\n0.50 0.50 0.50\nF\n0.58 0.58 0.58\nF\n0.42 0.42 0.42", + "slices": "Na H F F 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 2 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Y]123[Y]456[Y]783[Y]34[Si]496[Y]6%101[Y]1%112[Si]5746[Si]83%11[Y]9%101\nY (2c) [Y]12[Y]3[Si]451[Y]1[Y]4[Si@]46[Y]7895[Si@@]52[Si@@]2%10[Si@@]37[Y]37%10[Y]452[Si]697[Si@]183", + "composition": "Si2Y2", + "cif_symmetrized": "data_YSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 10.56\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YSi\n_chemical_formula_sum 'Y4 Si4'\n_cell_volume 174.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.14 0.75 1.0\n Si Si1 4 0.0 0.42 0.75 1.0\n", + "cif_p1": "data_YSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 4.29\n_cell_length_c 5.7\n_cell_angle_alpha 112.1\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSi\n_chemical_formula_sum 'Y2 Si2'\n_cell_volume 87.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.25 0.86 0.72 1.0\n Y Y3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.58 0.15 1.0\n Si Si1 1 0.75 0.42 0.85 1.0\n", + "zmatrix": "Y\nY 1 3.7\nSi 2 3.0 1 52\nSi 1 3.0 2 52 3 180", + "mbid": "mb-log-kvrh-03427", + "atom_sequences": "Y Y Si Si", + "atom_sequences_plusplus": "Y Y Si Si 3.84 4.29 5.7 112 90 90", + "crystal_text_llm": "3.8 4.3 5.7\n112 90 90\nY\n0.25 0.86 0.72\nY\n0.75 0.14 0.28\nSi\n0.25 0.58 0.15\nSi\n0.75 0.42 0.85", + "slices": "Y Y Si Si 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Sb]1[Mn]23[Mn]4561([Sb]2)([Sb]3)[Sb][Mn]6([Sb]4)[Sb]5\nSb (2c) [Mn][Mn][Sb]1[Mn][Mn]1.[Mn][Mn]", + "composition": "Mn2Sb2", + "cif_symmetrized": "data_MnSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MnSb\n_chemical_formula_sum 'Mn2 Sb2'\n_cell_volume 81.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_MnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSb\n_chemical_formula_sum 'Mn2 Sb2'\n_cell_volume 81.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Sb Sb2 1 0.67 0.33 0.75 1.0\n Sb Sb3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nSb 1 2.8 2 121\nSb 1 2.8 2 59 3 60", + "mbid": "mb-log-kvrh-03428", + "atom_sequences": "Mn Mn Sb Sb", + "atom_sequences_plusplus": "Mn Mn Sb Sb 4.1 4.1 5.61 90 90 120", + "crystal_text_llm": "4.1 4.1 5.6\n90 90 120\nMn\n0.00 0.00 0.50\nMn\n0.00 0.00 0.00\nSb\n0.67 0.33 0.75\nSb\n0.33 0.67 0.25", + "slices": "Mn Mn Sb Sb 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o o o 1 3 o - o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "Pm-3m\nLu (1a) [Pd@]123[Pd@]45[Pd@]63[Pd]378[Pd@]92[Pd@]21[Pd@]14[Pd]4%105[Pd]567[Lu]6784[Pd]421[Pd]396[Pd]%10574\nPd (3c) [Pd@@]123[Pd@]45[Lu]673[Lu]382[Pd@@]21[Pd@]15[Lu]594[Pd]4%107[Pd]768[Pd]683[Lu]321[Pd]5476[Pd]9%1083", + "composition": "LuPd3", + "cif_symmetrized": "data_LuPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LuPd3\n_chemical_formula_sum 'Lu1 Pd3'\n_cell_volume 67.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LuPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuPd3\n_chemical_formula_sum 'Lu1 Pd3'\n_cell_volume 67.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.0 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Lu\nPd 1 2.9\nPd 1 2.9 2 60\nPd 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-03429", + "atom_sequences": "Lu Pd Pd Pd", + "atom_sequences_plusplus": "Lu Pd Pd Pd 4.08 4.08 4.08 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nLu\n0.00 0.00 0.00\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50", + "slices": "Lu Pd Pd Pd 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "I4/mmm\nNb (1a) [Al][Nb]([Al]1[Al][Al][Al]1)([Al]1[Al][Al][Al]1)([Al])([Al])[Al]\nAl (1b) [Al@@]123[Al@]45[Nb]673[Al@@]38[Nb]9%102[Al@@]21[Al@@]14[Nb]4%115[Al@]6%10[Nb]521[Al@]39[Al@]%115[Al@@]784\nAl (2d) [Al]1[Nb]23[Al][Nb]41[Al]1[Al]5678[Al]2[Nb]27([Al]46)[Al][Nb]18([Al]35)[Al]2", + "composition": "Al3Nb", + "cif_symmetrized": "data_NbAl3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural NbAl3\n_chemical_formula_sum 'Nb2 Al6'\n_cell_volume 128.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.5 0.25 1.0\n Al Al2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NbAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 5.11\n_cell_angle_alpha 112.16\n_cell_angle_beta 112.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAl3\n_chemical_formula_sum 'Nb1 Al3'\n_cell_volume 64.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb3 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.5 0.0 1.0\n Al Al1 1 0.25 0.75 0.5 1.0\n Al Al2 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Nb\nAl 1 2.7\nAl 2 2.9 1 62\nAl 3 2.7 1 62 2 -73", + "mbid": "mb-log-kvrh-03432", + "atom_sequences": "Nb Al Al Al", + "atom_sequences_plusplus": "Nb Al Al Al 3.85 3.85 5.11 112 112 90", + "crystal_text_llm": "3.9 3.9 5.1\n112 112 89\nNb\n0.00 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.25 0.75 0.50\nAl\n0.75 0.25 0.50", + "slices": "Nb Al Al Al 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o - - 1 2 o o - 1 2 o o o 1 2 + o o 1 3 - o - 1 3 o o - 1 3 o o o 1 3 o + o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "Cmcm\nNi (2c) [Tb]123[Tb]456[Tb]783[Tb]392[Tb]2%101[Tb]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Tb]89%1254\nTb (2c) [Tb]12[Tb]3[Ni]42[Tb]2[Tb]4[Ni]4[Ni]5[Ni]1[Tb]1645[Ni]3[Ni]1[Ni]26", + "composition": "Ni2Tb2", + "cif_symmetrized": "data_TbNi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.7\n_cell_length_b 10.23\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbNi\n_chemical_formula_sum 'Tb4 Ni4'\n_cell_volume 161.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.14 0.75 1.0\n Ni Ni1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_TbNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 4.27\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNi\n_chemical_formula_sum 'Tb2 Ni2'\n_cell_volume 80.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.14 0.75 0.72 1.0\n Tb Tb1 1 0.86 0.25 0.28 1.0\n Ni Ni2 1 0.43 0.75 0.15 1.0\n Ni Ni3 1 0.57 0.25 0.85 1.0\n", + "zmatrix": "Tb\nTb 1 3.6\nNi 2 2.9 1 52\nNi 1 2.9 2 52 3 180", + "mbid": "mb-log-kvrh-03434", + "atom_sequences": "Tb Tb Ni Ni", + "atom_sequences_plusplus": "Tb Tb Ni Ni 3.7 4.27 5.44 90 70 90", + "crystal_text_llm": "3.7 4.3 5.4\n90 70 90\nTb\n0.14 0.75 0.72\nTb\n0.86 0.25 0.28\nNi\n0.43 0.75 0.15\nNi\n0.57 0.25 0.85", + "slices": "Tb Tb Ni Ni 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "R-3m\nTl (1a) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTm (1b) [Te][Tm]([Te])([Te])([Te])([Te])[Te]\nTe (2c) [Tm][Te][Tm].[Tm].[Tl].[Tl].[Tl]", + "composition": "Te2TlTm", + "cif_symmetrized": "data_TmTlTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 24.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TmTlTe2\n_chemical_formula_sum 'Tm3 Tl3 Te6'\n_cell_volume 416.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 -0.0 -0.0 0.5 1.0\n Tl Tl1 3 0.0 0.0 0.0 1.0\n Te Te2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_TmTlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.61\n_cell_angle_alpha 75.14\n_cell_angle_beta 75.14\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTlTe2\n_chemical_formula_sum 'Tm1 Tl1 Te2'\n_cell_volume 138.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.76 0.76 0.71 1.0\n Te Te3 1 0.24 0.24 0.29 1.0\n", + "zmatrix": "Tm\nTl 1 6.5\nTe 1 3.1 2 175\nTe 1 3.1 2 5 3 -180", + "mbid": "mb-log-kvrh-03439", + "atom_sequences": "Tm Tl Te Te", + "atom_sequences_plusplus": "Tm Tl Te Te 4.42 4.42 8.61 75 75 60", + "crystal_text_llm": "4.4 4.4 8.6\n75 75 60\nTm\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nTe\n0.76 0.76 0.71\nTe\n0.24 0.24 0.29", + "slices": "Tm Tl Te Te 0 3 o o o 0 3 + o o 0 3 o + o 0 2 o - o 0 2 - o o 0 2 o o o 1 2 - - - 1 2 o - - 1 2 - o - 1 3 o - o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Fe][Se][Fe][Fe@@]12[Se][Fe][Se][Fe]2[Se]1\nSe (2c) [Fe]1[Fe][Fe]2[Fe]1[Se]2", + "composition": "Fe2Se2", + "cif_symmetrized": "data_FeSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural FeSe\n_chemical_formula_sum 'Fe2 Se2'\n_cell_volume 79.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Se Se1 2 0.0 0.5 0.76 1.0\n", + "cif_p1": "data_FeSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSe\n_chemical_formula_sum 'Fe2 Se2'\n_cell_volume 79.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.25 0.0 1.0\n Fe Fe1 1 0.25 0.75 0.0 1.0\n Se Se2 1 0.75 0.75 0.76 1.0\n Se Se3 1 0.25 0.25 0.24 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nSe 1 4.8 2 74\nSe 2 2.3 1 55 3 -60", + "mbid": "mb-log-kvrh-03442", + "atom_sequences": "Fe Fe Se Se", + "atom_sequences_plusplus": "Fe Fe Se Se 3.69 3.69 5.85 90 90 90", + "crystal_text_llm": "3.7 3.7 5.9\n90 90 90\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSe\n0.75 0.75 0.76\nSe\n0.25 0.25 0.24", + "slices": "Fe Fe Se Se 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 + o o 0 2 o - - 0 2 o o - 1 2 - o - 1 2 o o - 1 3 o o o 1 3 o + o " + }, + { + "local_env": "R-3m\nDy (1a) [S][Dy]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Dy])([Dy])([Dy])([Na])[Na]", + "composition": "DyNaS2", + "cif_symmetrized": "data_NaDyS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 19.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaDyS2\n_chemical_formula_sum 'Na3 Dy3 S6'\n_cell_volume 274.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Dy Dy1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaDyS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.03\n_cell_angle_alpha 73.53\n_cell_angle_beta 73.53\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaDyS2\n_chemical_formula_sum 'Na1 Dy1 S2'\n_cell_volume 91.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Dy Dy1 1 0.0 0.0 0.0 1.0\n S S2 1 0.26 0.26 0.23 1.0\n S S3 1 0.74 0.74 0.77 1.0\n", + "zmatrix": "Na\nDy 1 5.7\nS 2 2.8 1 2\nS 1 2.9 3 180 2 122", + "mbid": "mb-log-kvrh-03452", + "atom_sequences": "Na Dy S S", + "atom_sequences_plusplus": "Na Dy S S 3.99 3.99 7.03 73 73 60", + "crystal_text_llm": "4.0 4.0 7.0\n73 73 59\nNa\n0.50 0.50 0.50\nDy\n0.00 0.00 0.00\nS\n0.26 0.26 0.23\nS\n0.74 0.74 0.77", + "slices": "Na Dy S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "R-3m\nSm (1a) [Te][Sm]([Te])([Te])([Te])([Te])[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Sm][Te][Sm].[Sm].[Tl].[Tl].[Tl]", + "composition": "SmTe2Tl", + "cif_symmetrized": "data_SmTlTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 24.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SmTlTe2\n_chemical_formula_sum 'Sm3 Tl3 Te6'\n_cell_volume 438.5\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.0 0.0 1.0\n Tl Tl1 3 -0.0 -0.0 0.5 1.0\n Te Te2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_SmTlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 8.63\n_cell_angle_alpha 74.77\n_cell_angle_beta 74.77\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTlTe2\n_chemical_formula_sum 'Sm1 Tl1 Te2'\n_cell_volume 146.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Te Te2 1 0.74 0.74 0.78 1.0\n Te Te3 1 0.26 0.26 0.22 1.0\n", + "zmatrix": "Sm\nTl 1 6.7\nTe 2 3.5 1 176\nTe 1 3.2 2 4 3 180", + "mbid": "mb-log-kvrh-03454", + "atom_sequences": "Sm Tl Te Te", + "atom_sequences_plusplus": "Sm Tl Te Te 4.53 4.53 8.63 74 74 60", + "crystal_text_llm": "4.5 4.5 8.6\n74 74 60\nSm\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nTe\n0.74 0.74 0.78\nTe\n0.26 0.26 0.22", + "slices": "Sm Tl Te Te 0 2 - - - 0 2 o - - 0 2 - o - 0 3 o - o 0 3 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nHf (1a) [Pt@]123[Pt@]45[Pt@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Hf]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@@]45[Hf@]63[Pt]378[Hf@@]92[Pt@@]21[Pt@@]15[Hf]5%104[Pt]467[Pt]6785[Hf]521[Pt]396[Pt]%10475", + "composition": "HfPt3", + "cif_symmetrized": "data_HfPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HfPt3\n_chemical_formula_sum 'Hf1 Pt3'\n_cell_volume 65.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HfPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPt3\n_chemical_formula_sum 'Hf1 Pt3'\n_cell_volume 65.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Hf\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-03458", + "atom_sequences": "Hf Pt Pt Pt", + "atom_sequences_plusplus": "Hf Pt Pt Pt 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nHf\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Hf Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nPt (2c) [Pt]123[Hf]456[Hf]781[Hf]192[Hf]234[Pt]34%101[Hf]1%115[Pt]673[Hf]841[Hf]92%10%11\nHf (2c) [Pt][Hf]123([Pt]4[Hf]5[Pt]1[Pt]45)[Pt]1[Pt]43[Pt]2[Hf]14", + "composition": "Hf2Pt2", + "cif_symmetrized": "data_HfPt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.38\n_cell_length_b 10.37\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HfPt\n_chemical_formula_sum 'Hf4 Pt4'\n_cell_volume 151.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.14 0.75 1.0\n Pt Pt1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_HfPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 4.32\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 71.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPt\n_chemical_formula_sum 'Hf2 Pt2'\n_cell_volume 75.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.14 0.75 0.71 1.0\n Hf Hf1 1 0.86 0.25 0.29 1.0\n Pt Pt2 1 0.41 0.75 0.19 1.0\n Pt Pt3 1 0.59 0.25 0.81 1.0\n", + "zmatrix": "Hf\nHf 1 3.5\nPt 1 2.7 2 51\nPt 2 2.7 1 51 3 -180", + "mbid": "mb-log-kvrh-03464", + "atom_sequences": "Hf Hf Pt Pt", + "atom_sequences_plusplus": "Hf Hf Pt Pt 3.38 4.32 5.46 90 71 90", + "crystal_text_llm": "3.4 4.3 5.5\n90 71 90\nHf\n0.14 0.75 0.71\nHf\n0.86 0.25 0.29\nPt\n0.41 0.75 0.19\nPt\n0.59 0.25 0.81", + "slices": "Hf Hf Pt Pt 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 0 + o o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 1 + o o 2 3 o o - 2 3 o + - " + }, + { + "local_env": "Cmcm\nTb (2c) [Ge][Tb]123[Ge]4[Ge@]56[Ge]3[Tb]376[Ge]2[Ge@]27[Ge]1[Tb]4532\nGe (2c) [Tb]12[Tb@]34[Tb@]51[Tb]162[Ge@]25[Ge@]53[Tb@]36[Tb@]61[Ge@]42[Tb@]536", + "composition": "Ge2Tb2", + "cif_symmetrized": "data_TbGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.33\n_cell_length_b 10.8\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbGe\n_chemical_formula_sum 'Tb4 Ge4'\n_cell_volume 185.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_TbGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 5.82\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGe\n_chemical_formula_sum 'Tb2 Ge2'\n_cell_volume 92.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.14 0.28 0.75 1.0\n Tb Tb1 1 0.86 0.72 0.25 1.0\n Ge Ge2 1 0.59 0.17 0.25 1.0\n Ge Ge3 1 0.41 0.83 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 3.8\nGe 2 3.0 1 50\nGe 1 3.0 2 50 3 180", + "mbid": "mb-log-kvrh-03474", + "atom_sequences": "Tb Tb Ge Ge", + "atom_sequences_plusplus": "Tb Tb Ge Ge 4.33 5.82 3.97 90 90 111", + "crystal_text_llm": "4.3 5.8 4.0\n90 90 111\nTb\n0.14 0.28 0.75\nTb\n0.86 0.72 0.25\nGe\n0.59 0.17 0.25\nGe\n0.41 0.83 0.75", + "slices": "Tb Tb Ge Ge 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 - - o 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - - + 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 3 o - - 2 3 o - o " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu][O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cu].[Cr][Cr]", + "composition": "CrCuO2", + "cif_symmetrized": "data_CrCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 17.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CrCuO2\n_chemical_formula_sum 'Cr3 Cu3 O6'\n_cell_volume 138.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CrCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 5.98\n_cell_angle_alpha 75.18\n_cell_angle_beta 75.18\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuO2\n_chemical_formula_sum 'Cr1 Cu1 O2'\n_cell_volume 46.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.11 0.11 0.68 1.0\n O O3 1 0.89 0.89 0.32 1.0\n", + "zmatrix": "Cr\nCu 1 4.5\nO 1 2.0 2 69\nO 1 2.0 3 180 2 14", + "mbid": "mb-log-kvrh-03475", + "atom_sequences": "Cr Cu O O", + "atom_sequences_plusplus": "Cr Cu O O 3.06 3.06 5.98 75 75 60", + "crystal_text_llm": "3.1 3.1 6.0\n75 75 60\nCr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.11 0.11 0.68\nO\n0.89 0.89 0.32", + "slices": "Cr Cu O O 0 2 o o o 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 2 o o - " + }, + { + "local_env": "P-6m2\nIn (1a) [S][In][S].[In].[In].[In].[In].[In].[In]\nNb (1d) [S][Nb]([S])([S])([S])([S])[S]\nS (2g) [In]S12[Nb]3([Nb]1([Nb]23([S])[S])([S])[S])([S])[S]", + "composition": "InNbS2", + "cif_symmetrized": "data_NbInS2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 8.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NbInS2\n_chemical_formula_sum 'Nb1 In1 S2'\n_cell_volume 85.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.33 0.67 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_NbInS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 8.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbInS2\n_chemical_formula_sum 'Nb1 In1 S2'\n_cell_volume 85.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.33 0.67 0.5 1.0\n In In1 1 1.0 1.0 0.0 1.0\n S S2 1 1.0 1.0 0.68 1.0\n S S3 1 1.0 1.0 0.32 1.0\n", + "zmatrix": "Nb\nIn 1 4.8\nS 1 2.5 2 106\nS 1 2.5 2 27 3 0", + "mbid": "mb-log-kvrh-03476", + "atom_sequences": "Nb In S S", + "atom_sequences_plusplus": "Nb In S S 3.34 3.34 8.84 90 90 120", + "crystal_text_llm": "3.3 3.3 8.8\n90 90 120\nNb\n0.33 0.67 0.50\nIn\n1.00 1.00 0.00\nS\n1.00 1.00 0.68\nS\n1.00 1.00 0.32", + "slices": "Nb In S S 0 3 - o o 0 3 - - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nTa (1a) [Co@]123[Co@]45[Co@]63[Co]378[Co@@]92[Co@]21[Co@]14[Co]4%105[Co]567[Ta]6784[Co]421[Co]396[Co]%10574\nCo (3c) [Co]1234[Co]567[Ta]89%103[Ta]3%11%122[Co@@]21[Co@]16[Ta]6%137[Ta]721[Co@@]1%12[Co]29%11[Co]4583[Co]%1062[Co@]%1371", + "composition": "Co3Ta", + "cif_symmetrized": "data_TaCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TaCo3\n_chemical_formula_sum 'Ta1 Co3'\n_cell_volume 48.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TaCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCo3\n_chemical_formula_sum 'Ta1 Co3'\n_cell_volume 48.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta3 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ta\nCo 1 2.6\nCo 1 2.6 2 60\nCo 1 2.6 2 60 3 71", + "mbid": "mb-log-kvrh-03479", + "atom_sequences": "Ta Co Co Co", + "atom_sequences_plusplus": "Ta Co Co Co 3.64 3.64 3.64 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nTa\n0.00 0.00 0.00\nCo\n0.00 0.50 0.50\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50", + "slices": "Ta Co Co Co 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Cmcm\nHo (2c) [Au][Ho]123([Au][Au][Au]1)[Au][Au]3[Au]2\nAu (2c) [Ho]1234[Ho]567[Au]893[Ho]3%101[Ho]168[Au]6893[Ho]392[Au]456[Ho@]73[Ho]%10189", + "composition": "Au2Ho2", + "cif_symmetrized": "data_HoAu\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.69\n_cell_length_b 10.98\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HoAu\n_chemical_formula_sum 'Ho4 Au4'\n_cell_volume 189.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.14 0.75 1.0\n Au Au1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_HoAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 4.68\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAu\n_chemical_formula_sum 'Ho2 Au2'\n_cell_volume 94.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.86 0.75 0.72 1.0\n Ho Ho1 1 0.14 0.25 0.28 1.0\n Au Au2 1 0.59 0.75 0.18 1.0\n Au Au3 1 0.41 0.25 0.82 1.0\n", + "zmatrix": "Ho\nHo 1 3.8\nAu 1 3.0 2 51\nAu 2 3.0 1 51 3 -180", + "mbid": "mb-log-kvrh-03486", + "atom_sequences": "Ho Ho Au Au", + "atom_sequences_plusplus": "Ho Ho Au Au 3.69 4.68 5.79 90 108 90", + "crystal_text_llm": "3.7 4.7 5.8\n90 108 90\nHo\n0.86 0.75 0.72\nHo\n0.14 0.25 0.28\nAu\n0.59 0.75 0.18\nAu\n0.41 0.25 0.82", + "slices": "Ho Ho Au Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o o - 2 3 o + - " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu][O]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [Fe]O[Cu].[Fe][Fe]", + "composition": "CuFeO2", + "cif_symmetrized": "data_FeCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 17.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural FeCuO2\n_chemical_formula_sum 'Fe3 Cu3 O6'\n_cell_volume 141.07\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_FeCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 6.03\n_cell_angle_alpha 75.25\n_cell_angle_beta 75.25\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuO2\n_chemical_formula_sum 'Fe1 Cu1 O2'\n_cell_volume 47.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.11 0.11 0.68 1.0\n O O3 1 0.89 0.89 0.32 1.0\n", + "zmatrix": "Fe\nCu 1 4.6\nO 1 2.1 2 69\nO 1 2.1 3 180 2 1", + "mbid": "mb-log-kvrh-03490", + "atom_sequences": "Fe Cu O O", + "atom_sequences_plusplus": "Fe Cu O O 3.07 3.07 6.03 75 75 60", + "crystal_text_llm": "3.1 3.1 6.0\n75 75 59\nFe\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.11 0.11 0.68\nO\n0.89 0.89 0.32", + "slices": "Fe Cu O O 0 2 o o o 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 2 o o - " + }, + { + "local_env": "Pm-3m\nLa (1a) [Tl][La]([Tl])([Tl])([Tl])([Tl])([Tl])([Tl])([Tl])([Tl])([Tl])([Tl])[Tl]\nTl (3c) [Tl]1[La]23[Tl][La]451[Tl][La]16([Tl]4)[Tl]5[La]([Tl]2)([Tl]3)([Tl]1)[Tl]6", + "composition": "LaTl3", + "cif_symmetrized": "data_LaTl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaTl3\n_chemical_formula_sum 'La1 Tl3'\n_cell_volume 118.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tl Tl1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaTl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTl3\n_chemical_formula_sum 'La1 Tl3'\n_cell_volume 118.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.0 0.5 0.5 1.0\n Tl Tl2 1 0.5 0.5 0.0 1.0\n Tl Tl3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nTl 1 3.5\nTl 2 3.5 1 60\nTl 3 3.5 1 60 2 71", + "mbid": "mb-log-kvrh-03492", + "atom_sequences": "La Tl Tl Tl", + "atom_sequences_plusplus": "La Tl Tl Tl 4.91 4.91 4.91 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nLa\n0.00 0.00 0.00\nTl\n0.00 0.50 0.50\nTl\n0.50 0.50 0.00\nTl\n0.50 0.00 0.50", + "slices": "La Tl Tl Tl 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/c\nAg (2c) [O][Ag]([O])([O])[O]\nO (2e) [Ag]O[Ag].[Ag].[Ag]", + "composition": "Ag2O2", + "cif_symmetrized": "data_AgO\n_symmetry_space_group_name_H-M Cccm\n_cell_length_a 4.53\n_cell_length_b 4.8\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 66\n_chemical_formula_structural AgO\n_chemical_formula_sum 'Ag4 O4'\n_cell_volume 121.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.25 0.25 0.5 1.0\n O O1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_AgO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.61\n_cell_angle_alpha 89.54\n_cell_angle_beta 89.54\n_cell_angle_gamma 86.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgO\n_chemical_formula_sum 'Ag2 O2'\n_cell_volume 60.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.0 0.0 1.0\n O O2 1 1.0 0.0 0.25 1.0\n O O3 1 0.0 1.0 0.75 1.0\n", + "zmatrix": "Ag\nAg 1 3.6\nO 2 2.2 1 79\nO 1 2.2 3 121 2 -148", + "mbid": "mb-log-kvrh-03493", + "atom_sequences": "Ag Ag O O", + "atom_sequences_plusplus": "Ag Ag O O 3.3 3.3 5.61 89 89 86", + "crystal_text_llm": "3.3 3.3 5.6\n89 89 86\nAg\n0.00 0.50 0.50\nAg\n0.50 0.00 0.00\nO\n1.00 0.00 0.25\nO\n0.00 1.00 0.75", + "slices": "Ag Ag O O 0 2 - o o 0 2 - + o 0 3 o - o 0 3 o o o 1 3 o - - 1 3 + - - 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Pd@@]123[Pd@]45[Pd@@]63[Pd]378[Pd@@]92[Pd@]21[Pd@@]14[Pd]4%105[Pd]567[Pr]6784[Pd]421[Pd]396[Pd]%10574\nPd (3c) [Pd@@]123[Pd@]45[Pr]673[Pr]382[Pd@@]21[Pd@]14[Pr]49%105[Pr]5%1121[Pd]128[Pd]863[Pd]374[Pd]9518[Pd]%10%1123", + "composition": "Pd3Pr", + "cif_symmetrized": "data_PrPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrPd3\n_chemical_formula_sum 'Pr1 Pd3'\n_cell_volume 75.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrPd3\n_chemical_formula_sum 'Pr1 Pd3'\n_cell_volume 75.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.0 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Pr\nPd 1 3.0\nPd 2 3.0 1 60\nPd 2 3.0 1 60 3 -71", + "mbid": "mb-log-kvrh-03494", + "atom_sequences": "Pr Pd Pd Pd", + "atom_sequences_plusplus": "Pr Pd Pd Pd 4.23 4.23 4.23 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nPr\n0.00 0.00 0.00\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50", + "slices": "Pr Pd Pd Pd 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pmma\nMo (2e) [Mo]12345[Pt]678[Pt]9%103[Mo]3%114[Pt]4%122[Pt]2%131[Mo]56([Pt@]82[Pt@@]%103%12)[Pt@]12[Mo@@]79[Pt@@]%112[Mo@]4%131\nPt (2f) [Mo]1234[Mo]567[Pt]89%101[Pt]1%112[Mo@@]24[Mo@@]47[Pt]768[Mo]694[Mo]%1012[Pt@@]16[Mo@]2%11[Pt@]35[Mo@]712", + "composition": "Mo2Pt2", + "cif_symmetrized": "data_MoPt\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.51\n_cell_length_b 2.76\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural MoPt\n_chemical_formula_sum 'Mo2 Pt2'\n_cell_volume 61.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.25 0.0 0.16 1.0\n Pt Pt1 2 0.25 0.5 0.67 1.0\n", + "cif_p1": "data_MoPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 2.76\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPt\n_chemical_formula_sum 'Mo2 Pt2'\n_cell_volume 61.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.25 0.0 0.16 1.0\n Mo Mo1 1 0.75 0.0 0.84 1.0\n Pt Pt2 1 0.25 0.5 0.67 1.0\n Pt Pt3 1 0.75 0.5 0.33 1.0\n", + "zmatrix": "Mo\nMo 1 4.0\nPt 2 2.8 1 45\nPt 1 2.8 3 60 2 -55", + "mbid": "mb-log-kvrh-03501", + "atom_sequences": "Mo Mo Pt Pt", + "atom_sequences_plusplus": "Mo Mo Pt Pt 4.51 2.76 4.97 90 90 90", + "crystal_text_llm": "4.5 2.8 5.0\n90 90 90\nMo\n0.25 0.00 0.16\nMo\n0.75 0.00 0.84\nPt\n0.25 0.50 0.67\nPt\n0.75 0.50 0.33", + "slices": "Mo Mo Pt Pt 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 o o - 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 0 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 1 1 o + o 2 3 - o o 2 3 o o o 2 2 o + o 3 3 o + o " + }, + { + "local_env": "I-4\nHg (1a) [S][Hg]([S])([S])[S]\nGa (1b) [S][Ga]([S])[S].[S]\nGa (1d) [S][Ga]([S])[S].[S]\nS (4g) [Ga][S]([Hg])[Ga]", + "composition": "Ga2HgS4", + "cif_symmetrized": "data_Ga2HgS4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 10.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Ga2HgS4\n_chemical_formula_sum 'Ga4 Hg2 S8'\n_cell_volume 331.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.5 1.0\n Ga Ga1 2 0.0 0.5 0.75 1.0\n Hg Hg2 2 0.0 0.0 0.0 1.0\n S S3 8 0.23 0.23 0.64 1.0\n", + "cif_p1": "data_Ga2HgS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 6.56\n_cell_angle_alpha 115.51\n_cell_angle_beta 115.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2HgS4\n_chemical_formula_sum 'Ga2 Hg1 S4'\n_cell_volume 165.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.25 0.75 0.5 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Hg Hg6 1 0.0 0.0 0.0 1.0\n S S0 1 0.87 0.86 0.27 1.0\n S S1 1 0.59 0.13 0.73 1.0\n S S2 1 0.14 0.59 0.73 1.0\n S S3 1 0.41 0.41 0.27 1.0\n", + "zmatrix": "Ga\nGa 1 3.8\nHg 1 3.8 2 63\nS 2 2.3 1 90 3 -158\nS 3 4.2 1 68 2 105\nS 1 2.3 5 54 3 103\nS 1 2.3 2 34 3 41", + "mbid": "mb-log-kvrh-03513", + "atom_sequences": "Ga Ga Hg S S S S", + "atom_sequences_plusplus": "Ga Ga Hg S S S S 5.65 5.65 6.56 115 115 90", + "crystal_text_llm": "5.6 5.6 6.6\n115 115 89\nGa\n0.25 0.75 0.50\nGa\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00\nS\n0.87 0.86 0.27\nS\n0.59 0.13 0.73\nS\n0.14 0.59 0.73\nS\n0.41 0.41 0.27", + "slices": "Ga Ga Hg S S S S 0 5 o o o 0 3 - o o 0 6 o o o 0 4 o + o 1 6 o o o 1 5 o o - 1 4 o o - 1 3 o o o 2 3 - - o 2 4 - o - 2 5 o - - 2 6 o o o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Pd@@]34[Pd@@]51[Si]1[Pd@@]65[Pd@]54[Si]3[Si@@]34[Ho@]78[Si@]92[Pd@@]2%10[Pd@]39[Pd@@]34[Pd@@]%10([Si@@]182)[Si]3[Si@@]657\nPd (2d) [Ho]1234[Ho]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Ho]35%10[Pd]681[Si]1%125[Pd@@]79[Ho]4231\nSi (2e) [Ho][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Ho@]46[Si@]52[Ho@]71[Ho]8345", + "composition": "HoPd2Si2", + "cif_symmetrized": "data_Ho(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiPd)2\n_chemical_formula_sum 'Ho2 Si4 Pd4'\n_cell_volume 171.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 5.8\n_cell_angle_alpha 110.85\n_cell_angle_beta 110.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiPd)2\n_chemical_formula_sum 'Ho1 Si2 Pd2'\n_cell_volume 85.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.62 0.62 0.23 1.0\n Si Si2 1 0.38 0.38 0.77 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.1\nSi 1 3.9 2 68\nPd 2 2.5 3 36 1 90\nPd 2 2.5 3 36 4 180", + "mbid": "mb-log-kvrh-03526", + "atom_sequences": "Ho Si Si Pd Pd", + "atom_sequences_plusplus": "Ho Si Si Pd Pd 4.13 4.13 5.8 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Ho Si Si Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I-42d\nZn (2a) [P][Zn]([P])([P])[P]\nSn (2b) [P][Sn]([P])([P])[P]\nP (4d) [Zn][P]([Sn])([Sn])[Zn]", + "composition": "P4Sn2Zn2", + "cif_symmetrized": "data_ZnSnP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 11.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural ZnSnP2\n_chemical_formula_sum 'Zn4 Sn4 P8'\n_cell_volume 372.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Sn Sn1 4 0.0 0.0 0.5 1.0\n P P2 8 0.23 0.25 0.12 1.0\n", + "cif_p1": "data_ZnSnP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 7.0\n_cell_angle_alpha 114.06\n_cell_angle_beta 114.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSnP2\n_chemical_formula_sum 'Zn2 Sn2 P4'\n_cell_volume 186.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn4 1 0.25 0.75 0.5 1.0\n Zn Zn5 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.75 0.25 0.5 1.0\n Sn Sn7 1 0.5 0.5 0.0 1.0\n P P0 1 0.35 0.38 0.25 1.0\n P P1 1 0.12 0.65 0.75 1.0\n P P2 1 0.62 0.1 0.75 1.0\n P P3 1 0.9 0.88 0.25 1.0\n", + "zmatrix": "Zn\nZn 1 4.0\nSn 1 4.0 2 60\nSn 2 4.0 3 60 1 71\nP 1 2.4 2 33 4 -35\nP 1 2.4 5 111 3 -64\nP 3 2.5 5 108 6 34\nP 4 2.5 5 112 3 -59", + "mbid": "mb-log-kvrh-03532", + "atom_sequences": "Zn Zn Sn Sn P P P P", + "atom_sequences_plusplus": "Zn Zn Sn Sn P P P P 5.71 5.71 7.0 114 114 90", + "crystal_text_llm": "5.7 5.7 7.0\n114 114 90\nZn\n0.25 0.75 0.50\nZn\n0.00 0.00 0.00\nSn\n0.75 0.25 0.50\nSn\n0.50 0.50 0.00\nP\n0.35 0.38 0.25\nP\n0.12 0.65 0.75\nP\n0.62 0.10 0.75\nP\n0.90 0.88 0.25", + "slices": "Zn Zn Sn Sn P P P P 0 5 o o o 0 7 - o o 0 4 o o o 0 6 o + o 1 7 - - o 1 6 - o - 1 5 o - - 1 4 o o o 2 6 o o o 2 4 o o o 2 7 o - o 2 5 + o o 3 4 o o o 3 5 o o - 3 6 o o - 3 7 o o o " + }, + { + "local_env": "P-3m1\nYb (1a) [Zn]1[As]2[Zn][As]3[Yb]452([As]1[Zn]3)[As]1[Zn][As]5[Zn][As]4[Zn]1\nAs (2d) [As]12[Zn]3[Yb@@]45[Zn]2[Yb@]25[Zn]1[Yb@]342.[Zn]\nZn (2d) [As]1[Zn][As]2[Zn][As][Zn]1[As][Zn]2", + "composition": "As2YbZn2", + "cif_symmetrized": "data_Yb(ZnAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Yb(ZnAs)2\n_chemical_formula_sum 'Yb1 Zn2 As2'\n_cell_volume 105.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.37 1.0\n As As2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Yb(ZnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(ZnAs)2\n_chemical_formula_sum 'Yb1 Zn2 As2'\n_cell_volume 105.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.67 0.33 0.63 1.0\n Zn Zn1 1 0.33 0.67 0.37 1.0\n As As2 1 0.67 0.33 0.25 1.0\n As As3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Yb\nZn 1 5.0\nZn 2 3.0 1 43\nAs 3 2.5 2 55 1 -37\nAs 2 2.5 3 55 4 -180", + "mbid": "mb-log-kvrh-03536", + "atom_sequences": "Yb Zn Zn As As", + "atom_sequences_plusplus": "Yb Zn Zn As As 4.18 4.18 6.96 90 90 120", + "crystal_text_llm": "4.2 4.2 7.0\n90 90 120\nYb\n0.00 0.00 0.00\nZn\n0.67 0.33 0.63\nZn\n0.33 0.67 0.37\nAs\n0.67 0.33 0.25\nAs\n0.33 0.67 0.75", + "slices": "Yb Zn Zn As As 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[P@]23P4[Ni@]56[Ni@]78[P@]91P1[Ni@@]%10%11[Ni@]2([Ni@@]23P([Ni@@]1%112)P1[Ni@@]79[Ni@@]451)P%10P68\nNi (2d) [Ni]1P234[Ni]P567[Ni]89%104P1([Ca]5)([Ca]6)[Ni]8P9([Ca]2)([Ca]3)[Ni]7%10\nP (2e) [Ni]1[Ni]2[Ni][Ni]1P134P([Ca]2)([Ca]1)([Ca]3)[Ca]4", + "composition": "CaNi2P2", + "cif_symmetrized": "data_Ca(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 9.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(NiP)2\n_chemical_formula_sum 'Ca2 Ni4 P4'\n_cell_volume 143.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ca(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.44\n_cell_angle_alpha 111.04\n_cell_angle_beta 111.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(NiP)2\n_chemical_formula_sum 'Ca1 Ni2 P2'\n_cell_volume 71.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n P P3 1 0.62 0.62 0.25 1.0\n P P4 1 0.38 0.38 0.75 1.0\n", + "zmatrix": "Ca\nNi 1 3.1\nNi 2 2.8 1 63\nP 2 2.3 3 53 1 -80\nP 2 2.3 3 53 1 100", + "mbid": "mb-log-kvrh-03537", + "atom_sequences": "Ca Ni Ni P P", + "atom_sequences_plusplus": "Ca Ni Ni P P 3.91 3.91 5.44 111 111 90", + "crystal_text_llm": "3.9 3.9 5.4\n111 111 90\nCa\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nP\n0.62 0.62 0.25\nP\n0.38 0.38 0.75", + "slices": "Ca Ni Ni P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Rh@]34[Rh@@]51[Rh@]16[Rh@]73[Si@]34[Y]489%10[Si@]%112[Rh@]2%12[Rh@@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Y]1[Si]234[Y][Si]561[Rh]1784[Rh]3[Si]38([Rh]5)[Y][Si]7([Rh]2)([Rh]61)[Y]3\nSi (2e) [Y]1[Si]2345[Si]671[Y]189[Rh]%10%114[Rh@@]3([Rh@@]32[Rh]51%10[Y@]793)[Y@]68%11", + "composition": "Rh2Si2Y", + "cif_symmetrized": "data_Y(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 10.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiRh)2\n_chemical_formula_sum 'Y2 Si4 Rh4'\n_cell_volume 165.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.77\n_cell_angle_alpha 110.64\n_cell_angle_beta 110.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiRh)2\n_chemical_formula_sum 'Y1 Si2 Rh2'\n_cell_volume 82.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n Rh Rh4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 -90\nRh 3 2.4 2 37 4 180", + "mbid": "mb-log-kvrh-03538", + "atom_sequences": "Y Si Si Rh Rh", + "atom_sequences_plusplus": "Y Si Si Rh Rh 4.07 4.07 5.77 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "Y Si Si Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Si]3[Ru]456[Ru]783[Y]39%104[Ru]4%111[Ru]123[Si]2[Ru@@]31[Ru@@]1%11[Si]4[Si]7[Ru]48%10[Ru]69([Si]52)[Si]4[Si]31\nRu (2d) [Y][Ru]12([Y])([Si][Y][Si]1)[Si][Y][Si]2\nSi (2e) [Y]1[Ru]234[Ru]561[Si]172[Ru]284[Y@@]43[Si@@]37[Y@@]75[Ru]612[Y]8437", + "composition": "Ru2Si2Y", + "cif_symmetrized": "data_Y(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiRu)2\n_chemical_formula_sum 'Y2 Si4 Ru4'\n_cell_volume 167.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.63\n_cell_angle_alpha 111.84\n_cell_angle_beta 111.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiRu)2\n_chemical_formula_sum 'Y1 Si2 Ru2'\n_cell_volume 83.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.63 0.63 0.26 1.0\n Si Si2 1 0.37 0.37 0.74 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-03540", + "atom_sequences": "Y Si Si Ru Ru", + "atom_sequences_plusplus": "Y Si Si Ru Ru 4.19 4.19 5.63 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 90\nY\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Y Si Si Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Ge@]23[Ge]4[Cu@]56[Cu@@]78[Ge@]91[Ge]1[Cu@]%10%11[Cu@@]2([Cu@@]23[Ge]([Cu@@]1%112)[Ge]1[Cu@]79[Cu@@]451)[Ge]%10[Ge]68\nCu (2d) [Sr][Ge@@]12[Cu][Ge@]3([Cu]4562[Cu@@]21[Sr][Ge@]15[Cu@@]36[Sr][Ge@]42[Cu]1)[Sr]\nGe (2e) [Sr]1[Ge@]23[Sr][Cu@@]45[Cu]6[Cu@@]71[Cu]4([Sr]2)([Sr]3)[Ge@]567", + "composition": "Cu2Ge2Sr", + "cif_symmetrized": "data_Sr(CuGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 10.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(CuGe)2\n_chemical_formula_sum 'Sr2 Cu4 Ge4'\n_cell_volume 188.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Sr(CuGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 5.97\n_cell_angle_alpha 111.0\n_cell_angle_beta 111.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CuGe)2\n_chemical_formula_sum 'Sr1 Cu2 Ge2'\n_cell_volume 94.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.75 0.25 0.5 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", + "zmatrix": "Sr\nCu 1 3.3\nCu 2 3.0 1 63\nGe 3 2.5 2 53 1 -80\nGe 2 2.5 3 53 1 -100", + "mbid": "mb-log-kvrh-03550", + "atom_sequences": "Sr Cu Cu Ge Ge", + "atom_sequences_plusplus": "Sr Cu Cu Ge Ge 4.28 4.28 5.97 111 111 90", + "crystal_text_llm": "4.3 4.3 6.0\n110 110 89\nSr\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", + "slices": "Sr Cu Cu Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P2_13\nIr (4a) [S][Ir]([Sb])([Sb])([Sb])([S])[S]\nSb (4a) [S][Sb]([Ir])[Ir].[Ir]\nS (4a) [Sb]S([Ir])([Ir])[Ir]", + "composition": "Ir4S4Sb4", + "cif_symmetrized": "data_SbIrS\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.1\n_cell_length_b 6.1\n_cell_length_c 6.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SbIrS\n_chemical_formula_sum 'Sb4 Ir4 S4'\n_cell_volume 227.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.12 0.62 0.88 1.0\n Ir Ir1 4 0.01 0.01 0.01 1.0\n S S2 4 0.12 0.88 0.38 1.0\n", + "cif_p1": "data_SbIrS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1\n_cell_length_b 6.1\n_cell_length_c 6.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrS\n_chemical_formula_sum 'Sb4 Ir4 S4'\n_cell_volume 227.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb4 1 0.38 0.38 0.38 1.0\n Sb Sb5 1 0.12 0.62 0.88 1.0\n Sb Sb6 1 0.88 0.12 0.62 1.0\n Sb Sb7 1 0.62 0.88 0.12 1.0\n Ir Ir8 1 0.99 0.51 0.49 1.0\n Ir Ir9 1 0.51 0.49 0.99 1.0\n Ir Ir10 1 0.49 0.99 0.51 1.0\n Ir Ir11 1 0.01 0.01 0.01 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.12 0.88 0.38 1.0\n S S2 1 0.88 0.38 0.12 1.0\n S S3 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "Sb\nSb 1 3.7\nSb 1 3.7 2 100\nSb 1 3.7 2 100 3 -102\nIr 3 2.6 4 34 1 -164\nIr 2 2.6 3 34 1 -164\nIr 4 2.6 2 34 1 -164\nIr 1 3.8 3 118 4 129\nS 6 2.5 3 61 2 62\nS 7 2.5 2 61 4 62\nS 5 2.5 4 61 1 73\nS 7 2.5 5 32 6 -22", + "mbid": "mb-log-kvrh-03554", + "atom_sequences": "Sb Sb Sb Sb Ir Ir Ir Ir S S S S", + "atom_sequences_plusplus": "Sb Sb Sb Sb Ir Ir Ir Ir S S S S 6.1 6.1 6.1 90 90 90", + "crystal_text_llm": "6.1 6.1 6.1\n90 90 90\nSb\n0.38 0.38 0.38\nSb\n0.12 0.62 0.88\nSb\n0.88 0.12 0.62\nSb\n0.62 0.88 0.12\nIr\n0.99 0.51 0.49\nIr\n0.51 0.49 0.99\nIr\n0.49 0.99 0.51\nIr\n0.01 0.01 0.01\nS\n0.38 0.12 0.88\nS\n0.12 0.88 0.38\nS\n0.88 0.38 0.12\nS\n0.62 0.62 0.62", + "slices": "Sb Sb Sb Sb Ir Ir Ir Ir S S S S 0 4 - o o 0 6 o - o 0 5 o o - 0 11 o o o 1 4 - o o 1 10 - o + 1 7 o + + 1 5 o o o 2 6 o - o 2 9 + - o 2 7 + o + 2 4 o o o 3 5 o o - 3 8 o + - 3 6 o o o 3 7 + + o 4 10 o o o 4 11 o o o 4 9 + o o 5 8 o o o 5 10 o o + 5 11 o o o 6 9 o o o 6 8 o + o 6 11 o o o 7 10 - o o 7 9 o - o 7 8 o o - " + }, + { + "local_env": "Cmmm\nAl (1c) [B]123[Cr]4567[Cr]89%101[Cr]1%112[Cr]234[Al]35[Cr]45%12%13[Al]79[Cr]79%12([Al]%101[Cr]1%107[Al]68[Cr]351[B]%139%10)[Al]%1124\nCr (2i) [Al]B1B2[Cr]341(B2[Al])B(B3[Al])B4[Al]\nB (2j) [B@]123[B@]45[B@]67[Cr]892[Cr]2%101[Cr]159[Cr]5947[Cr]368[Cr@]25[Al@@]%1019", + "composition": "AlB2Cr2", + "cif_symmetrized": "data_Al(CrB)2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 2.93\n_cell_length_b 11.05\n_cell_length_c 2.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Al(CrB)2\n_chemical_formula_sum 'Al2 Cr4 B4'\n_cell_volume 95.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.5 0.5 1.0\n Cr Cr1 4 0.0 0.15 0.0 1.0\n B B2 4 0.0 0.29 0.5 1.0\n", + "cif_p1": "data_Al(CrB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 2.94\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al(CrB)2\n_chemical_formula_sum 'Al1 Cr2 B2'\n_cell_volume 47.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n Cr Cr1 1 0.15 0.0 0.3 1.0\n Cr Cr2 1 0.85 0.0 0.7 1.0\n B B3 1 0.29 0.5 0.59 1.0\n B B4 1 0.71 0.5 0.41 1.0\n", + "zmatrix": "Al\nCr 1 2.6\nCr 2 2.7 1 103\nB 3 2.2 2 52 1 86\nB 4 1.8 2 66 3 70", + "mbid": "mb-log-kvrh-03558", + "atom_sequences": "Al Cr Cr B B", + "atom_sequences_plusplus": "Al Cr Cr B B 2.93 2.94 5.72 90 104 90", + "crystal_text_llm": "2.9 2.9 5.7\n90 104 90\nAl\n0.50 0.50 0.00\nCr\n0.15 0.00 0.30\nCr\n0.85 0.00 0.70\nB\n0.29 0.50 0.59\nB\n0.71 0.50 0.41", + "slices": "Al Cr Cr B B 0 2 - o - 0 2 - + - 0 2 o o - 0 2 o + - 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o - 0 0 + o o 0 0 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 o - o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 3 4 - o o 3 4 o o o " + }, + { + "local_env": "R32\nS (2c) [Ni]1[Ni@]23S4561[Ni@]2([Ni@]34[Ni]5)[Ni]6\nNi (3e) S1[Ni]2[Ni]3451S12[Ni]2S5([Ni]4S3)[Ni]12", + "composition": "Ni3S2", + "cif_symmetrized": "data_Ni3S2\n_symmetry_space_group_name_H-M R32\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni9 S6'\n_cell_volume 200.72\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 9 0.0 0.74 0.5 1.0\n S S1 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ni3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 89.36\n_cell_angle_beta 89.36\n_cell_angle_gamma 89.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3S2\n_chemical_formula_sum 'Ni3 S2'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni2 1 0.24 0.76 0.5 1.0\n Ni Ni3 1 0.5 0.24 0.76 1.0\n Ni Ni4 1 0.76 0.5 0.24 1.0\n S S0 1 0.25 0.25 0.25 1.0\n S S1 1 0.75 0.75 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nNi 2 2.5 1 60\nS 2 2.3 3 56 1 67\nS 1 2.3 2 56 3 -67", + "mbid": "mb-log-kvrh-03561", + "atom_sequences": "Ni Ni Ni S S", + "atom_sequences_plusplus": "Ni Ni Ni S S 4.06 4.06 4.06 89 89 89", + "crystal_text_llm": "4.1 4.1 4.1\n89 89 89\nNi\n0.24 0.76 0.50\nNi\n0.50 0.24 0.76\nNi\n0.76 0.50 0.24\nS\n0.25 0.25 0.25\nS\n0.75 0.75 0.75", + "slices": "Ni Ni Ni S S 0 2 - o o 0 2 o o o 0 4 - o o 0 4 o o o 0 3 o o o 0 3 o + o 0 1 o o o 0 1 o + o 1 3 o o o 1 3 o o + 1 4 o - o 1 4 o o o 1 2 o o o 1 2 o o + 2 3 o o o 2 3 + o o 2 4 o o - 2 4 o o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][Ga][Ga]([Ga]([Li])[Li])[Ga].[Li][Ga][Ga]([Ga]([Li])[Li])[Ga].[Li]\nLi (2c) [Ga]1[Ga][Ga][Ga][Ga][Ga]1.[Li][Ga]([Li])[Li].[Li][Li].[Li].[Li].[Li]\nGa (2c) [Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Ga].[Ga].[Ga].[Ga]", + "composition": "Ga2Li3", + "cif_symmetrized": "data_Li3Ga2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 13.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Li3Ga2\n_chemical_formula_sum 'Li9 Ga6'\n_cell_volume 228.83\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.4 1.0\n Li Li1 3 0.0 0.0 0.0 1.0\n Ga Ga2 6 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_Li3Ga2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 5.26\n_cell_angle_alpha 65.46\n_cell_angle_beta 65.46\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Ga2\n_chemical_formula_sum 'Li3 Ga2'\n_cell_volume 76.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.4 0.4 0.79 1.0\n Li Li2 1 0.6 0.6 0.21 1.0\n Ga Ga3 1 0.8 0.8 0.6 1.0\n Ga Ga4 1 0.2 0.2 0.4 1.0\n", + "zmatrix": "Li\nLi 1 6.2\nLi 2 2.7 1 54\nGa 2 2.7 3 71 1 -180\nGa 3 2.7 2 71 1 0", + "mbid": "mb-log-kvrh-03563", + "atom_sequences": "Li Li Li Ga Ga", + "atom_sequences_plusplus": "Li Li Li Ga Ga 4.37 4.37 5.26 65 65 60", + "crystal_text_llm": "4.4 4.4 5.3\n65 65 59\nLi\n0.00 0.00 0.00\nLi\n0.40 0.40 0.79\nLi\n0.60 0.60 0.21\nGa\n0.80 0.80 0.60\nGa\n0.20 0.20 0.40", + "slices": "Li Li Li Ga Ga 0 2 - - o 0 2 - o o 0 2 o - o 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o o o 1 4 o o + 1 4 + o o 1 4 o + o 1 2 o - + 1 2 - o + 1 2 o o o 1 2 o o + 1 3 - o o 1 3 o - o 1 3 o o o 2 4 o o o 2 4 o + o 2 4 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 3 4 o + o 3 4 + o o 3 4 + + o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[P@]23P4[Pd@@]56[Pd@]78[P@]91P1[Pd@]%10%11[Pd@@]2([Pd@@]23P([Pd@@]1%112)P1[Pd@@]79[Pd@@]451)P%10P68\nPd (2d) [Pd]1P234[Pd]P567[Pd]89%104P1([Ca]5)([Ca]6)[Pd]8P9([Ca]2)([Ca]3)[Pd]7%10\nP (2e) [P]P123[Pd]4[Pd]2[Pd]1[Pd]34", + "composition": "CaP2Pd2", + "cif_symmetrized": "data_Ca(PPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(PPd)2\n_chemical_formula_sum 'Ca2 P4 Pd4'\n_cell_volume 170.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.39 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ca(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.71\n_cell_angle_alpha 111.43\n_cell_angle_beta 111.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(PPd)2\n_chemical_formula_sum 'Ca1 P2 Pd2'\n_cell_volume 85.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n P P1 1 0.61 0.61 0.22 1.0\n P P2 1 0.39 0.39 0.78 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ca\nP 1 3.1\nP 1 3.8 2 70\nPd 3 2.5 2 36 1 -90\nPd 2 2.5 3 36 4 180", + "mbid": "mb-log-kvrh-03569", + "atom_sequences": "Ca P P Pd Pd", + "atom_sequences_plusplus": "Ca P P Pd Pd 4.17 4.17 5.71 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 90\nCa\n0.00 0.00 0.00\nP\n0.61 0.61 0.22\nP\n0.39 0.39 0.78\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Ca P P Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nY (1a) [Rh@]123[Rh@]45[Rh@@]63[Rh]378[Rh@@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Y]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh]12[Rh@@]34[Rh]562[B@@]21[Rh]145[Rh]3[Rh@@]621\nRh (3c) [B][Rh][B]", + "composition": "BRh3Y", + "cif_symmetrized": "data_YBRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YBRh3\n_chemical_formula_sum 'Y1 B1 Rh3'\n_cell_volume 74.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBRh3\n_chemical_formula_sum 'Y1 B1 Rh3'\n_cell_volume 74.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n Rh Rh4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Y\nB 1 3.6\nRh 2 2.1 1 55\nRh 2 2.1 3 90 1 45\nRh 2 2.1 4 90 1 45", + "mbid": "mb-log-kvrh-03574", + "atom_sequences": "Y B Rh Rh Rh", + "atom_sequences_plusplus": "Y B Rh Rh Rh 4.21 4.21 4.21 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nY\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", + "slices": "Y B Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pm-3m\nAl (1a) [Ce@@]123[Ce@]45[Ce@]63[Ce]378[Ce@@]92[Ce@]21[Ce@@]14[Ce]4%105[Ce]567[Al]6784[Ce]421[Ce]396[Ce]%10574\nC (1b) [Ce]1[Ce]2[Ce]3[Ce@@]42[Ce@@]21[Ce][C@]342\nCe (3c) [C][Ce][C]", + "composition": "CAlCe3", + "cif_symmetrized": "data_Ce3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ce3AlC\n_chemical_formula_sum 'Ce3 Al1 C1'\n_cell_volume 120.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ce3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce3AlC\n_chemical_formula_sum 'Ce3 Al1 C1'\n_cell_volume 120.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce2 1 0.0 0.5 0.5 1.0\n Ce Ce3 1 0.5 0.0 0.5 1.0\n Ce Ce4 1 0.5 0.5 0.0 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nCe 1 3.5\nCe 1 3.5 2 60\nAl 1 3.5 2 60 3 71\nC 1 2.5 2 45 3 -55", + "mbid": "mb-log-kvrh-03578", + "atom_sequences": "Ce Ce Ce Al C", + "atom_sequences_plusplus": "Ce Ce Ce Al C 4.93 4.93 4.93 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nCe\n0.00 0.50 0.50\nCe\n0.50 0.00 0.50\nCe\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ce Ce Ce Al C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [As]12[As]3[Pd@]45[Pd@]63[As]3[As]7[Pd@]81[Pd@@]12[As]2[Pd@]91[Pd@@]78[As]9[As]1[Pd@]5([As]42)[Pd@]631.[Ca]\nPd (2d) [Ca]1[Pd]234[Ca][Pd@@]56[As]3[Pd]3784[Pd]41([As]23)[Ca][Pd@@]([As]74)([As]58)[Ca]6\nAs (2e) [Ca]1[As]2[Ca][Pd@]31[Pd]1[Pd]45([As]2[Pd@]34[Ca]5)[Ca]1", + "composition": "As2CaPd2", + "cif_symmetrized": "data_Ca(AsPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 10.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(AsPd)2\n_chemical_formula_sum 'Ca2 As4 Pd4'\n_cell_volume 195.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ca(AsPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 5.99\n_cell_angle_alpha 111.33\n_cell_angle_beta 111.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(AsPd)2\n_chemical_formula_sum 'Ca1 As2 Pd2'\n_cell_volume 97.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n As As1 1 0.62 0.62 0.24 1.0\n As As2 1 0.38 0.38 0.76 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ca\nAs 1 3.3\nAs 1 3.9 2 68\nPd 2 2.6 3 37 1 90\nPd 2 2.6 3 37 4 180", + "mbid": "mb-log-kvrh-03580", + "atom_sequences": "Ca As As Pd Pd", + "atom_sequences_plusplus": "Ca As As Pd Pd 4.36 4.36 5.99 111 111 90", + "crystal_text_llm": "4.4 4.4 6.0\n111 111 90\nCa\n0.00 0.00 0.00\nAs\n0.62 0.62 0.24\nAs\n0.38 0.38 0.76\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Ca As As Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Ir@@]34[Ir@@]51[Ir@]16[Ir@]73[Si@]34[Ho]489%10[Si@]%112[Ir@@]2%12[Ir@@]%13%11[Si@@]39[Ir@@]3%13[Ir@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nIr (2d) [Ho]1[Si]234[Ho][Si]561[Ir]1784[Ir]3[Si]38([Ir]5)[Ho][Si]7([Ir]2)([Ir]61)[Ho]3\nSi (2e) [Ho]1[Si]2345[Si]671[Ho]189[Ir]%10%114[Ir@@]3([Ir@@]32[Ir]51%10[Ho@]793)[Ho@]68%11", + "composition": "HoIr2Si2", + "cif_symmetrized": "data_Ho(SiIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiIr)2\n_chemical_formula_sum 'Ho2 Si4 Ir4'\n_cell_volume 165.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Ir Ir2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 5.75\n_cell_angle_alpha 110.78\n_cell_angle_beta 110.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiIr)2\n_chemical_formula_sum 'Ho1 Si2 Ir2'\n_cell_volume 82.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Si Si2 1 0.62 0.62 0.24 1.0\n Ir Ir3 1 0.75 0.25 0.5 1.0\n Ir Ir4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.8\nSi 1 3.1 2 67\nIr 3 2.4 2 37 1 -90\nIr 2 2.4 3 37 4 -180", + "mbid": "mb-log-kvrh-03582", + "atom_sequences": "Ho Si Si Ir Ir", + "atom_sequences_plusplus": "Ho Si Si Ir Ir 4.08 4.08 5.75 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nSi\n0.38 0.38 0.76\nSi\n0.62 0.62 0.24\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50", + "slices": "Ho Si Si Ir Ir 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "Cmmm\nGe (1b) [Ge]1[Th@]23[Ge][Th@@]41[Ge@@]13[Th@@]32[Ge][Th@@]41[Ge]3\nGe (1d) [Ge]1[Th@]23[Ge][Th@@]41[Ge@]13[Th@@]32[Ge][Th@@]41[Ge]3\nTh (2i) [Ge][Th]12([Ge])([Ge][Ge][Ge]1)[Ge][Ge][Ge]2.[Ge].[Ge]\nGe (2j) [Th]12[Th]345[Th]672[Ge@@]25[Ge@]53[Th@@]34[Th@@]41[Th]623[Ge@]754", + "composition": "Ge4Th2", + "cif_symmetrized": "data_ThGe2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.07\n_cell_length_b 16.6\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th4 Ge8'\n_cell_volume 283.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.14 0.0 1.0\n Ge Ge1 4 0.0 0.3 0.5 1.0\n Ge Ge2 2 0.0 0.0 0.5 1.0\n Ge Ge3 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_ThGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.2\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th2 Ge4'\n_cell_volume 141.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.14 0.0 0.28 1.0\n Th Th5 1 0.86 0.0 0.72 1.0\n Ge Ge0 1 0.3 0.5 0.6 1.0\n Ge Ge1 1 0.7 0.5 0.4 1.0\n Ge Ge2 1 0.5 0.0 0.0 1.0\n Ge Ge3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Th\nTh 1 4.2\nGe 2 3.1 1 53\nGe 3 2.6 1 61 2 75\nGe 1 3.1 4 79 3 173\nGe 5 2.9 1 63 4 -82", + "mbid": "mb-log-kvrh-03591", + "atom_sequences": "Th Th Ge Ge Ge Ge", + "atom_sequences_plusplus": "Th Th Ge Ge Ge Ge 4.07 4.2 8.54 90 103 90", + "crystal_text_llm": "4.1 4.2 8.5\n90 103 90\nTh\n0.14 0.00 0.28\nTh\n0.86 0.00 0.72\nGe\n0.30 0.50 0.60\nGe\n0.70 0.50 0.40\nGe\n0.50 0.00 0.00\nGe\n0.00 0.50 0.00", + "slices": "Th Th Ge Ge Ge Ge 0 5 o - o 0 5 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 2 o - o 0 2 o o o 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o + 1 4 + o + 1 5 + - + 1 5 + o + 2 3 - o o 2 3 o o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P4_2/mnm\nZn (2a) F[Zn](F)(F)(F)(F)F\nF (4f) F[Zn].[Zn].[Zn]", + "composition": "F4Zn2", + "cif_symmetrized": "data_ZnF2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn2 F4'\n_cell_volume 73.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n F F1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_ZnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 4.8\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn2 F4'\n_cell_volume 73.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn4 1 0.5 0.5 0.5 1.0\n Zn Zn5 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.7 0.7 1.0\n F F1 1 0.5 0.8 0.2 1.0\n F F2 1 0.0 0.3 0.3 1.0\n F F3 1 0.5 0.2 0.8 1.0\n", + "zmatrix": "Zn\nZn 1 3.8\nF 1 2.1 2 105\nF 1 2.1 3 90 2 90\nF 2 2.1 1 25 3 0\nF 1 2.1 3 90 5 -90", + "mbid": "mb-log-kvrh-03593", + "atom_sequences": "Zn Zn F F F F", + "atom_sequences_plusplus": "Zn Zn F F F F 3.19 4.8 4.8 90 90 90", + "crystal_text_llm": "3.2 4.8 4.8\n90 90 90\nZn\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nF\n0.00 0.70 0.70\nF\n0.50 0.80 0.20\nF\n0.00 0.30 0.30\nF\n0.50 0.20 0.80", + "slices": "Zn Zn F F F F 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 o - - 1 4 o o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Fe@@]123[Fe@]45[Fe]6783[Fe]39%102[Fe@]21[Fe@]1%11[Fe]%12%132[Fe@]29[Fe@@]63[Fe@]38[Fe]685[Fe@]54[Fe@@]41[Fe]19%145[Y]7%10%126[Fe]5%1149[Fe@@]%132[Fe@@]%145[Fe@]381\nFe (2c) [Fe]123[Fe]4567[Y]89%102[Fe]2%11%121[Y]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Y]%14%1531[Fe]%1342\nFe (3g) [Y]1234[Y]567[Fe]891[Fe]1%10%114[Fe]4%12%133[Fe]325[Fe]25%146[Fe]6%1578[Fe]7891[Y]1%10%12[Fe]432([Fe]%11%13567)[Y]%14%1581", + "composition": "Fe5Y", + "cif_symmetrized": "data_YFe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YFe5\n_chemical_formula_sum 'Y1 Fe5'\n_cell_volume 87.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n Fe Fe2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 120.02\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YFe5\n_chemical_formula_sum 'Y1 Fe5'\n_cell_volume 87.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 1.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.5 0.5 0.5 1.0\n Fe Fe3 1 0.5 1.0 0.5 1.0\n Fe Fe4 1 0.0 0.33 0.67 1.0\n Fe Fe5 1 0.0 0.67 0.33 1.0\n", + "zmatrix": "Y\nFe 1 3.2\nFe 2 2.5 1 113\nFe 2 2.5 3 60 1 42\nFe 3 2.4 2 121 4 111\nFe 2 2.4 3 59 4 -69", + "mbid": "mb-log-kvrh-03616", + "atom_sequences": "Y Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Y Fe Fe Fe Fe Fe 3.92 5.08 5.08 120 90 90", + "crystal_text_llm": "3.9 5.1 5.1\n120 90 90\nY\n0.00 1.00 0.00\nFe\n0.50 0.50 0.00\nFe\n0.50 0.50 0.50\nFe\n0.50 1.00 0.50\nFe\n0.00 0.33 0.67\nFe\n0.00 0.67 0.33", + "slices": "Y Fe Fe Fe Fe Fe 0 2 - o - 0 2 - + o 0 2 o o - 0 2 o + o 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 5 o o - 0 5 o o o 0 5 o + o 0 4 o o - 0 4 o + - 0 4 o + o 1 4 o o - 1 4 + o - 1 5 o o o 1 5 + o o 1 2 o o - 1 2 o o o 1 3 o - - 1 3 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o o 3 5 o o o 3 5 + o o 3 4 o + o 3 4 + + o 4 5 o - o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Cmcm\nSi (2c) [Si]12345[Zr]678[Zr]9%101[Zr]1%112[Zr]236[Si]357[Zr]58%10[Si]491[Zr]%11235\nZr (2c) [Si]1[Si][Zr]23([Si]1)([Si][Si][Si]2)[Si]1[Si][Si]3[Si]1\nSi (2c) [Zr]12[Zr]3[Si]4[Si]5678[Si]1[Zr@@]7([Si]36)[Zr@]48[Si]25", + "composition": "Si4Zr2", + "cif_symmetrized": "data_ZrSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.72\n_cell_length_b 14.75\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrSi2\n_chemical_formula_sum 'Zr4 Si8'\n_cell_volume 202.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.1 0.75 1.0\n Si Si1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_ZrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.72\n_cell_length_c 7.61\n_cell_angle_alpha 104.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi2\n_chemical_formula_sum 'Zr2 Si4'\n_cell_volume 101.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.1 0.21 1.0\n Zr Zr1 1 0.25 0.9 0.79 1.0\n Si Si2 1 0.75 0.45 0.89 1.0\n Si Si3 1 0.25 0.55 0.11 1.0\n Si Si4 1 0.75 0.75 0.5 1.0\n Si Si5 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 5.0\nSi 2 2.7 1 75\nSi 1 2.7 2 75 3 -180\nSi 2 2.8 1 28 4 -89\nSi 5 2.6 1 62 2 0", + "mbid": "mb-log-kvrh-03617", + "atom_sequences": "Zr Zr Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Si Si Si Si 3.68 3.72 7.61 104 90 90", + "crystal_text_llm": "3.7 3.7 7.6\n104 90 90\nZr\n0.75 0.10 0.21\nZr\n0.25 0.90 0.79\nSi\n0.75 0.45 0.89\nSi\n0.25 0.55 0.11\nSi\n0.75 0.75 0.50\nSi\n0.25 0.25 0.50", + "slices": "Zr Zr Si Si Si Si 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 5 o o o 0 5 + o o 0 2 o - - 0 2 o o - 0 4 o - o 0 4 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 o o o 1 5 o + o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P4_2/mnm\nMg (2a) F[Mg]F.[F].[F].[F].[F]\nF (4f) F[Mg].[Mg][Mg]", + "composition": "F4Mg2", + "cif_symmetrized": "data_MgF2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 3.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 68.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n F F1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 68.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.5 0.5 0.5 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.7 0.7 1.0\n F F1 1 0.5 0.8 0.2 1.0\n F F2 1 0.0 0.3 0.3 1.0\n F F3 1 0.5 0.2 0.8 1.0\n", + "zmatrix": "Mg\nMg 1 3.7\nF 1 2.0 2 105\nF 1 2.0 3 90 2 90\nF 2 2.0 1 25 3 0\nF 1 2.0 3 90 5 -90", + "mbid": "mb-log-kvrh-03624", + "atom_sequences": "Mg Mg F F F F", + "atom_sequences_plusplus": "Mg Mg F F F F 3.09 4.69 4.69 90 90 90", + "crystal_text_llm": "3.1 4.7 4.7\n90 90 90\nMg\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nF\n0.00 0.70 0.70\nF\n0.50 0.80 0.20\nF\n0.00 0.30 0.30\nF\n0.50 0.20 0.80", + "slices": "Mg Mg F F F F 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 o - - 1 4 o o o " + }, + { + "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Fe]O[Fe]", + "composition": "FeO3Sr", + "cif_symmetrized": "data_SrFeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrFeO3\n_chemical_formula_sum 'Sr1 Fe1 O3'\n_cell_volume 59.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SrFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrFeO3\n_chemical_formula_sum 'Sr1 Fe1 O3'\n_cell_volume 59.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sr\nFe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-03630", + "atom_sequences": "Sr Fe O O O", + "atom_sequences_plusplus": "Sr Fe O O O 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Sr Fe O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) [Mn]1[Mn][N]1\nN (4e) [Mn]N=[Mn]\nMn (4e) [N][Mn]([N])([N])[N]\nSr (4e) [N][Sr][N].[N].[N].[N].[N].[N].[N]", + "composition": "Mn4N8Sr4", + "cif_symmetrized": "data_SrMnN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.96\n_cell_length_b 7.57\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural SrMnN2\n_chemical_formula_sum 'Sr4 Mn4 N8'\n_cell_volume 236.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.32 0.57 0.18 1.0\n Mn Mn1 4 0.1 0.13 0.08 1.0\n N N2 4 0.17 0.21 0.39 1.0\n N N3 4 0.24 0.58 0.59 1.0\n", + "cif_p1": "data_SrMnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 7.57\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMnN2\n_chemical_formula_sum 'Sr4 Mn4 N8'\n_cell_volume 236.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.32 0.93 0.68 1.0\n Sr Sr1 1 0.68 0.43 0.82 1.0\n Sr Sr2 1 0.68 0.07 0.32 1.0\n Sr Sr3 1 0.32 0.57 0.18 1.0\n Mn Mn4 1 0.1 0.37 0.58 1.0\n Mn Mn5 1 0.9 0.87 0.92 1.0\n Mn Mn6 1 0.9 0.63 0.42 1.0\n Mn Mn7 1 0.1 0.13 0.08 1.0\n N N8 1 0.24 0.92 0.09 1.0\n N N9 1 0.76 0.42 0.41 1.0\n N N10 1 0.76 0.08 0.91 1.0\n N N11 1 0.24 0.58 0.59 1.0\n N N12 1 0.17 0.29 0.89 1.0\n N N13 1 0.83 0.79 0.61 1.0\n N N14 1 0.83 0.71 0.11 1.0\n N N15 1 0.17 0.21 0.39 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nSr 2 3.9 1 128\nSr 2 3.6 1 59 3 0\nMn 2 3.2 4 61 1 84\nMn 1 3.2 2 54 4 -113\nMn 4 3.2 6 45 2 -90\nMn 3 3.2 5 44 4 -82\nN 4 2.6 1 55 7 -96\nN 7 1.8 2 47 3 8\nN 2 2.6 3 55 10 -153\nN 5 1.8 4 47 1 -8\nN 5 1.8 12 111 2 65\nN 6 1.8 7 17 10 -110\nN 7 1.8 14 113 10 129\nN 8 1.8 5 17 13 -30", + "mbid": "mb-log-kvrh-03632", + "atom_sequences": "Sr Sr Sr Sr Mn Mn Mn Mn N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Mn Mn Mn Mn N N N N N N N N 5.96 7.57 5.75 90 114 90", + "crystal_text_llm": "6.0 7.6 5.8\n90 114 90\nSr\n0.32 0.93 0.68\nSr\n0.68 0.43 0.82\nSr\n0.68 0.07 0.32\nSr\n0.32 0.57 0.18\nMn\n0.10 0.37 0.58\nMn\n0.90 0.87 0.92\nMn\n0.90 0.63 0.42\nMn\n0.10 0.13 0.08\nN\n0.24 0.92 0.09\nN\n0.76 0.42 0.41\nN\n0.76 0.08 0.91\nN\n0.24 0.58 0.59\nN\n0.17 0.29 0.89\nN\n0.83 0.79 0.61\nN\n0.83 0.71 0.11\nN\n0.17 0.21 0.39", + "slices": "Sr Sr Sr Sr Mn Mn Mn Mn N N N N N N N N 0 11 o o o 0 8 o o o 0 8 o o + 0 6 - o o 0 13 - o o 0 15 o + o 0 12 o + o 0 5 o o o 0 10 o + o 1 4 o o o 1 11 o o o 1 12 + o o 1 9 o o o 1 9 o o + 1 7 + o + 1 10 o o o 1 13 o o o 1 14 o o + 2 8 o - o 2 7 o o o 2 14 o - o 2 13 o - o 2 15 + o o 2 10 o o - 2 10 o o o 2 4 + o o 2 9 o o o 3 12 o o - 3 15 o o o 3 8 o o o 3 11 o o - 3 11 o o o 3 5 - o - 3 14 - o o 3 9 o o o 3 6 o o o 4 9 - o o 4 15 o o o 4 12 o o o 4 11 o o o 5 13 o o o 5 14 o o + 5 10 o + o 5 8 + o + 6 9 o o o 6 14 o o o 6 13 o o o 6 11 + o o 7 10 - o - 7 8 o - o 7 12 o o - 7 15 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) [Cr]N=[Cr]\nCr (4e) [N][Cr]([N])([N])[N]\nSr (4e) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N]\nN (4e) [Sr][N]1([Sr])[Cr][Cr]1", + "composition": "Cr4N8Sr4", + "cif_symmetrized": "data_SrCrN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.02\n_cell_length_b 7.41\n_cell_length_c 5.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural SrCrN2\n_chemical_formula_sum 'Sr4 Cr4 N8'\n_cell_volume 241.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.33 0.57 0.19 1.0\n Cr Cr1 4 0.11 0.14 0.08 1.0\n N N2 4 0.2 0.22 0.39 1.0\n N N3 4 0.22 0.6 0.57 1.0\n", + "cif_p1": "data_SrCrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 7.41\n_cell_length_c 5.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCrN2\n_chemical_formula_sum 'Sr4 Cr4 N8'\n_cell_volume 241.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.33 0.93 0.69 1.0\n Sr Sr1 1 0.67 0.43 0.81 1.0\n Sr Sr2 1 0.67 0.07 0.31 1.0\n Sr Sr3 1 0.33 0.57 0.19 1.0\n Cr Cr4 1 0.11 0.36 0.58 1.0\n Cr Cr5 1 0.89 0.86 0.92 1.0\n Cr Cr6 1 0.89 0.64 0.42 1.0\n Cr Cr7 1 0.11 0.14 0.08 1.0\n N N8 1 0.22 0.9 0.07 1.0\n N N9 1 0.78 0.4 0.43 1.0\n N N10 1 0.78 0.1 0.93 1.0\n N N11 1 0.22 0.6 0.57 1.0\n N N12 1 0.2 0.28 0.89 1.0\n N N13 1 0.8 0.78 0.61 1.0\n N N14 1 0.8 0.72 0.11 1.0\n N N15 1 0.2 0.22 0.39 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nSr 2 4.0 1 128\nSr 2 3.6 1 62 3 0\nCr 2 3.2 4 60 1 85\nCr 1 3.2 2 53 4 -116\nCr 4 3.2 6 44 2 -92\nCr 3 3.2 5 45 4 -79\nN 4 2.6 1 58 7 -99\nN 7 1.9 2 49 3 1\nN 2 2.6 3 58 10 -145\nN 5 1.9 4 49 1 -1\nN 5 1.8 12 112 2 59\nN 6 1.8 7 19 10 -97\nN 7 1.8 14 113 10 125\nN 8 1.8 5 19 12 97", + "mbid": "mb-log-kvrh-03636", + "atom_sequences": "Sr Sr Sr Sr Cr Cr Cr Cr N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Cr Cr Cr Cr N N N N N N N N 6.02 7.41 5.9 90 113 90", + "crystal_text_llm": "6.0 7.4 5.9\n90 113 90\nSr\n0.33 0.93 0.69\nSr\n0.67 0.43 0.81\nSr\n0.67 0.07 0.31\nSr\n0.33 0.57 0.19\nCr\n0.11 0.36 0.58\nCr\n0.89 0.86 0.92\nCr\n0.89 0.64 0.42\nCr\n0.11 0.14 0.08\nN\n0.22 0.90 0.07\nN\n0.78 0.40 0.43\nN\n0.78 0.10 0.93\nN\n0.22 0.60 0.57\nN\n0.20 0.28 0.89\nN\n0.80 0.78 0.61\nN\n0.80 0.72 0.11\nN\n0.20 0.22 0.39", + "slices": "Sr Sr Sr Sr Cr Cr Cr Cr N N N N N N N N 0 11 o o o 0 6 - o o 0 8 o o + 0 13 - o o 0 13 o o o 0 15 o + o 0 12 o + o 0 5 o o o 0 10 o + o 1 4 o o o 1 12 o o o 1 12 + o o 1 11 o o o 1 9 o o o 1 7 + o + 1 10 o o o 1 13 o o o 1 14 o o + 2 8 o - o 2 7 o o o 2 15 o o o 2 15 + o o 2 14 o - o 2 13 o - o 2 10 o o - 2 4 + o o 2 9 o o o 3 12 o o - 3 15 o o o 3 8 o o o 3 5 - o - 3 11 o o o 3 14 - o o 3 14 o o o 3 9 o o o 3 6 o o o 4 9 - o o 4 15 o o o 4 12 o o o 4 11 o o o 5 13 o o o 5 14 o o + 5 10 o + o 5 8 + o + 6 9 o o o 6 14 o o o 6 13 o o o 6 11 + o o 7 10 - o - 7 8 o - o 7 12 o o - 7 15 o o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Al]12[Pt]3[Al]456[Pt]781[Ti]19%104[Ti]4%11%128[Pt@]82[Al@]23[Ti]3%1359[Pt@]56[Al@]74[Pt@@]4%12[Al]1%118[Pt]%1023[Al@@]%1354\nAl (2c) [Ti]1234[Pt@]56[Al]7892[Pt]2%103[Ti@]31[Pt]147[Ti@]45[Pt]579[Ti@]62[Ti@]%105[Pt@@]83[Ti@@]147\nPt (2d) [Al]1234[Ti@]56[Ti@@]71[Al]186[Pt]69%103[Ti]3%114[Ti@@]42[Al@]79[Ti@]28[Al]%10%114[Ti@@]12[Al@]563", + "composition": "Al2Pt2Ti2", + "cif_symmetrized": "data_TiAlPt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiAlPt\n_chemical_formula_sum 'Ti2 Al2 Pt2'\n_cell_volume 92.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.25 1.0\n Pt Pt2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiAlPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlPt\n_chemical_formula_sum 'Ti2 Al2 Pt2'\n_cell_volume 92.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Al Al2 1 0.33 0.67 0.25 1.0\n Al Al3 1 0.67 0.33 0.75 1.0\n Pt Pt4 1 0.67 0.33 0.25 1.0\n Pt Pt5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 2.7\nAl 2 2.9 1 62\nAl 2 2.9 3 80 1 129\nPt 3 2.6 4 46 2 -90\nPt 4 2.6 3 46 2 -90", + "mbid": "mb-log-kvrh-03656", + "atom_sequences": "Ti Ti Al Al Pt Pt", + "atom_sequences_plusplus": "Ti Ti Al Al Pt Pt 4.45 4.45 5.41 90 90 120", + "crystal_text_llm": "4.5 4.5 5.4\n90 90 120\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nAl\n0.33 0.67 0.25\nAl\n0.67 0.33 0.75\nPt\n0.67 0.33 0.25\nPt\n0.33 0.67 0.75", + "slices": "Ti Ti Al Al Pt Pt 0 5 - - - 0 5 o - - 0 5 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o o 1 4 - - o 1 4 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o - 2 5 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o o + " + }, + { + "local_env": "Pnma\nPt (4c) [Sc@@]123[Sc]456[Sc]781[Sc]193[Pt]3%1068[Sc]624[Sc@@]21[Sc]1%106[Sc]573[Sc@@]921\nSc (4c) [Sc]1234[Sc@]56[Pt]783[Sc]39%104[Pt]4%112[Sc@]21[Pt]1%125[Sc]5%136[Sc]79%11%12[Pt]6%13([Sc@]21[Sc@@]346)[Sc@]8%105\nSc (4c) [Sc]12[Pt]3[Sc]4[Sc]562[Pt@@]21[Sc]178[Sc]9%10%113[Sc@@]3%12[Pt@@]%139[Sc]9%11([Sc]521[Pt@]469)[Sc]8%12%13[Pt@]7%103", + "composition": "Pt4Sc8", + "cif_symmetrized": "data_Sc2Pt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.62\n_cell_length_b 4.52\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Sc2Pt\n_chemical_formula_sum 'Sc8 Pt4'\n_cell_volume 247.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.01 0.75 0.67 1.0\n Sc Sc1 4 0.15 0.75 0.08 1.0\n Pt Pt2 4 0.24 0.75 0.4 1.0\n", + "cif_p1": "data_Sc2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 6.62\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Pt\n_chemical_formula_sum 'Sc8 Pt4'\n_cell_volume 247.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.25 0.49 0.83 1.0\n Sc Sc1 1 0.75 0.51 0.17 1.0\n Sc Sc2 1 0.25 0.99 0.67 1.0\n Sc Sc3 1 0.75 0.01 0.33 1.0\n Sc Sc4 1 0.75 0.15 0.92 1.0\n Sc Sc5 1 0.25 0.85 0.08 1.0\n Sc Sc6 1 0.75 0.65 0.58 1.0\n Sc Sc7 1 0.25 0.35 0.42 1.0\n Pt Pt8 1 0.25 0.76 0.4 1.0\n Pt Pt9 1 0.75 0.24 0.6 1.0\n Pt Pt10 1 0.25 0.26 0.1 1.0\n Pt Pt11 1 0.75 0.74 0.9 1.0\n", + "zmatrix": "Sc\nSc 1 5.8\nSc 1 3.5 2 69\nSc 2 3.5 1 69 3 -180\nSc 1 3.3 4 62 3 -135\nSc 2 3.3 3 62 4 135\nSc 1 3.2 3 58 2 31\nSc 2 3.2 7 58 4 55\nPt 3 2.7 8 30 6 0\nPt 4 2.7 7 30 5 0\nPt 8 2.8 2 57 4 -77\nPt 7 2.8 1 57 3 77", + "mbid": "mb-log-kvrh-03679", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Sc Sc Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Sc Sc Pt Pt Pt Pt 4.52 6.62 8.25 90 90 90", + "crystal_text_llm": "4.5 6.6 8.3\n90 90 90\nSc\n0.25 0.49 0.83\nSc\n0.75 0.51 0.17\nSc\n0.25 0.99 0.67\nSc\n0.75 0.01 0.33\nSc\n0.75 0.15 0.92\nSc\n0.25 0.85 0.08\nSc\n0.75 0.65 0.58\nSc\n0.25 0.35 0.42\nPt\n0.25 0.76 0.40\nPt\n0.75 0.24 0.60\nPt\n0.25 0.26 0.10\nPt\n0.75 0.74 0.90", + "slices": "Sc Sc Sc Sc Sc Sc Sc Sc Pt Pt Pt Pt 0 9 - o o 0 9 o o o 0 4 - o o 0 4 o o o 0 6 - o o 0 6 o o o 0 1 - o + 0 1 o o + 0 11 - o o 0 11 o o o 0 7 o o o 0 2 o - o 0 2 o o o 0 10 o o + 0 5 o o + 1 10 o o o 1 10 + o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 8 o o o 1 8 + o o 1 4 o o - 1 3 o o o 1 3 o + o 1 11 o o - 1 6 o o o 2 6 - o o 2 6 o o o 2 11 - o o 2 11 o o o 2 9 - + o 2 9 o + o 2 3 - + o 2 3 o + o 2 4 - + o 2 4 o + o 2 8 o o o 2 5 o o + 2 7 o + o 3 5 o - o 3 5 + - o 3 8 o - o 3 8 + - o 3 10 o o o 3 10 + o o 3 7 o o o 3 7 + o o 3 6 o - o 3 4 o o - 3 9 o o o 4 5 o - + 4 5 + - + 4 10 o o + 4 10 + o + 4 11 o - o 4 9 o o o 5 11 - o - 5 11 o o - 5 8 o o o 5 10 o + o 6 7 o o o 6 7 + o o 6 8 o o o 6 8 + o o 6 9 o o o 6 11 o o o 7 9 - o o 7 9 o o o 7 10 o o o 7 8 o o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Al]1[Al]2[Al][Al@]34[Sr][Al@@]56[Al]1[Al][Al]([Al]3)[Al]([Al]6)[Al][Al]4[Al][Al]2[Al]5\nAl (2d) [Al]1[Al]234[Al][Al]567[Al]84[Al]1([Al][Al]8([Sr]2)([Sr]3)[Al]7)([Sr]5)[Sr]6\nAl (2e) [Al][Al]123([Al])[Al][Sr][Al]43([Sr]1)[Sr][Al]2[Sr]4", + "composition": "Al4Sr", + "cif_symmetrized": "data_SrAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 11.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SrAl4\n_chemical_formula_sum 'Sr2 Al8'\n_cell_volume 224.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.38 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_SrAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 6.45\n_cell_angle_alpha 110.25\n_cell_angle_beta 110.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAl4\n_chemical_formula_sum 'Sr1 Al4'\n_cell_volume 112.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.75 0.25 0.5 1.0\n Al Al1 1 0.25 0.75 0.5 1.0\n Al Al2 1 0.38 0.38 0.77 1.0\n Al Al3 1 0.62 0.62 0.23 1.0\n", + "zmatrix": "Sr\nAl 1 3.6\nAl 2 3.2 1 64\nAl 3 2.7 2 54 1 104\nAl 2 2.7 3 54 1 76", + "mbid": "mb-log-kvrh-03687", + "atom_sequences": "Sr Al Al Al Al", + "atom_sequences_plusplus": "Sr Al Al Al Al 4.46 4.46 6.45 110 110 90", + "crystal_text_llm": "4.5 4.5 6.4\n110 110 90\nSr\n0.00 0.00 0.00\nAl\n0.75 0.25 0.50\nAl\n0.25 0.75 0.50\nAl\n0.38 0.38 0.77\nAl\n0.62 0.62 0.23", + "slices": "Sr Al Al Al Al 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Yb@]34[Yb]561[Tl]1[Yb@@]74[Yb]461[Tl]1[Yb]6895[Yb]523[Tl]7[Yb]2375[Tl]6[Yb]193([Tl]82)[Tl]47\nYb (1b) [Yb][Tl]1[Yb@]23[Tl]4[Yb]561[Tl]2[Yb@]12[Tl]3[Yb@]34[Tl]4[Yb][Tl]5[Yb@]4([Tl]61)[Tl]23", + "composition": "TlYb", + "cif_symmetrized": "data_YbTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YbTl\n_chemical_formula_sum 'Yb1 Tl1'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YbTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbTl\n_chemical_formula_sum 'Yb1 Tl1'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nTl 1 3.3", + "mbid": "mb-log-kvrh-03693", + "atom_sequences": "Yb Tl", + "atom_sequences_plusplus": "Yb Tl 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nYb\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00", + "slices": "Yb Tl 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-62m\nIr (1a) [In]12[Ho]34[In]5[Ho]61[In]1[Ir]7825[In]3[Ho]1([In]47)[In]68\nIr (2d) [In]12[Ho@]34[Ho@]51[Ho]167[Ir]89%102[Ho]24([Ho@@]31[In]7%10)[Ho]568[In]92\nHo (3f) [In]1[Ir]2[In][Ir]345[Ho]672([Ir]1[In]3)[In]([Ir]6[In]5)[Ir]7[In]4\nIn (3g) [In]12[Ir]345[In]6[Ir]781[In]3[Ho]137[Ir]792[Ho@@]51[Ho]127[Ho@@]54[Ho]468[Ho]391[Ir@@]254", + "composition": "Ho3In3Ir3", + "cif_symmetrized": "data_HoInIr\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoInIr\n_chemical_formula_sum 'Ho3 In3 Ir3'\n_cell_volume 192.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.41 0.0 1.0\n In In1 3 0.0 0.74 0.5 1.0\n Ir Ir2 2 0.33 0.67 0.5 1.0\n Ir Ir3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HoInIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoInIr\n_chemical_formula_sum 'Ho3 In3 Ir3'\n_cell_volume 192.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.59 0.59 0.0 1.0\n Ho Ho4 1 0.41 0.0 0.0 1.0\n Ho Ho5 1 0.0 0.41 0.0 1.0\n In In0 1 0.0 0.74 0.5 1.0\n In In1 1 0.26 0.26 0.5 1.0\n In In2 1 0.74 0.0 0.5 1.0\n Ir Ir6 1 0.0 0.0 0.0 1.0\n Ir Ir7 1 0.67 0.33 0.5 1.0\n Ir Ir8 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ho\nHo 1 3.9\nHo 1 3.9 2 84\nIn 3 3.2 1 99 2 141\nIn 1 3.2 2 54 3 50\nIn 2 3.2 5 97 1 96\nIr 5 2.8 3 59 2 -39\nIr 5 2.8 6 30 2 -114\nIr 5 2.8 4 30 3 114", + "mbid": "mb-log-kvrh-03711", + "atom_sequences": "Ho Ho Ho In In In Ir Ir Ir", + "atom_sequences_plusplus": "Ho Ho Ho In In In Ir Ir Ir 7.5 7.5 3.96 90 90 120", + "crystal_text_llm": "7.5 7.5 4.0\n90 90 120\nHo\n0.59 0.59 0.00\nHo\n0.41 0.00 0.00\nHo\n0.00 0.41 0.00\nIn\n0.00 0.74 0.50\nIn\n0.26 0.26 0.50\nIn\n0.74 0.00 0.50\nIr\n0.00 0.00 0.00\nIr\n0.67 0.33 0.50\nIr\n0.33 0.67 0.50", + "slices": "Ho Ho Ho In In In Ir Ir Ir 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 8 o o - 0 8 o o o 0 7 o o - 0 7 o o o 0 3 + o - 0 3 + o o 0 6 + + o 1 3 o - - 1 3 o - o 1 4 o o - 1 4 o o o 1 6 o o o 1 8 o - - 1 8 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 5 - o - 2 5 - o o 2 3 o o - 2 3 o o o 2 4 o o - 2 4 o o o 2 6 o o o 2 8 o o - 2 8 o o o 3 7 - o o 3 6 o + o 3 6 o + + 3 5 - + o 3 8 o o o 3 4 o + o 4 6 o o o 4 6 o o + 4 5 - o o 4 8 o o o 4 7 o o o 5 8 o - o 5 7 o o o 5 6 + o o 5 6 + o + " + }, + { + "local_env": "I-4\nCd (1a) [Se][Cd]([Se])([Se])[Se]\nIn (1b) [Se][In]([Se])[Se].[Se]\nIn (1d) [Se][In]([Se])[Se].[Se]\nSe (4g) [In][Se][In].[Cd]", + "composition": "CdIn2Se4", + "cif_symmetrized": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 11.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd2 In4 Se8'\n_cell_volume 424.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.0 1.0\n In In1 2 0.0 0.0 0.5 1.0\n In In2 2 0.0 0.5 0.75 1.0\n Se Se3 8 0.23 0.26 0.36 1.0\n", + "cif_p1": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 7.27\n_cell_angle_alpha 114.34\n_cell_angle_beta 114.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd1 In2 Se4'\n_cell_volume 212.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.0 0.0 0.0 1.0\n In In5 1 0.5 0.5 0.0 1.0\n In In6 1 0.25 0.75 0.5 1.0\n Se Se0 1 0.86 0.9 0.27 1.0\n Se Se1 1 0.63 0.14 0.73 1.0\n Se Se2 1 0.1 0.59 0.73 1.0\n Se Se3 1 0.41 0.37 0.27 1.0\n", + "zmatrix": "Cd\nIn 1 4.2\nIn 1 4.2 2 60\nSe 2 2.6 3 86 1 -162\nSe 1 4.8 3 65 2 103\nSe 3 2.6 5 60 1 100\nSe 2 2.6 3 37 1 -42", + "mbid": "mb-log-kvrh-03712", + "atom_sequences": "Cd In In Se Se Se Se", + "atom_sequences_plusplus": "Cd In In Se Se Se Se 5.99 5.99 7.27 114 114 90", + "crystal_text_llm": "6.0 6.0 7.3\n114 114 89\nCd\n0.00 0.00 0.00\nIn\n0.50 0.50 0.00\nIn\n0.25 0.75 0.50\nSe\n0.86 0.90 0.27\nSe\n0.63 0.14 0.73\nSe\n0.10 0.59 0.73\nSe\n0.41 0.37 0.27", + "slices": "Cd In In Se Se Se Se 0 3 - - o 0 4 - o - 0 5 o - - 0 6 o o o 1 6 o o o 1 5 o o - 1 4 o o - 1 3 o o o 2 5 o o o 2 3 - o o 2 6 o o o 2 4 o + o " + }, + { + "local_env": "Immm\nZn (1a) [Tb]12345[Ni]6789[Tb]%10%112[Ni]2%12%131[Tb]1%143[Tb]346[Ni]46%158[Zn]8572[Ni]25%121[Tb]1%11%13[Tb]9%104[Tb]%15851[Tb]%14362\nNi (2h) [Ni]1234[Tb@]56[Tb@]73[Zn]3895[Ni]5%10%114[Tb]4%1263[Tb@]31[Tb@@]12[Zn]2543[Tb]78%101[Ni]9%11%122\nTb (2j) [Tb@@]123[Zn@]45[Ni]6783[Ni]39%105[Tb@@]54[Ni]4%11%12[Ni]%13%142[Zn]2%151[Tb@@]16[Ni]6%162[Tb]24%13%15[Zn]45%12[Tb@@]%10([Zn@@]891)[Ni]%1624[Tb]73%11%146", + "composition": "Ni2Tb2Zn", + "cif_symmetrized": "data_Tb2ZnNi2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.25\n_cell_length_b 5.38\n_cell_length_c 8.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Tb2ZnNi2\n_chemical_formula_sum 'Tb4 Zn2 Ni4'\n_cell_volume 185.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.5 0.2 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n Ni Ni2 4 0.0 0.23 0.5 1.0\n", + "cif_p1": "data_Tb2ZnNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 60.66\n_cell_angle_beta 66.49\n_cell_angle_gamma 66.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2ZnNi2\n_chemical_formula_sum 'Tb2 Zn1 Ni2'\n_cell_volume 92.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb3 1 0.8 0.7 0.7 1.0\n Tb Tb4 1 0.2 0.3 0.3 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.27 0.73 1.0\n Ni Ni1 1 0.5 0.73 0.27 1.0\n", + "zmatrix": "Tb\nTb 1 5.4\nZn 2 3.2 1 169\nNi 2 3.0 1 25 3 90\nNi 4 2.5 1 65 2 0", + "mbid": "mb-log-kvrh-03713", + "atom_sequences": "Tb Tb Zn Ni Ni", + "atom_sequences_plusplus": "Tb Tb Zn Ni Ni 4.25 5.32 5.32 60 66 66", + "crystal_text_llm": "4.2 5.3 5.3\n60 66 66\nTb\n0.80 0.70 0.70\nTb\n0.20 0.30 0.30\nZn\n0.00 0.00 0.00\nNi\n0.50 0.27 0.73\nNi\n0.50 0.73 0.27", + "slices": "Tb Tb Zn Ni Ni 0 3 o o o 0 3 o + o 0 3 + o o 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o o + 0 1 o + o 0 1 + o o 0 1 + o + 0 1 + + o 0 4 o o o 0 4 o o + 0 4 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o o - 1 3 o o o 1 4 - o o 1 4 o - o 1 4 o o o 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o - + 3 4 o o o " + }, + { + "local_env": "R-3\nIr (1a) F[Ir](F)(F)(F)(F)F\nBa (1b) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6f) F[Ir](F)F", + "composition": "BaF6Ir", + "cif_symmetrized": "data_BaIrF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.61\n_cell_length_b 7.61\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural BaIrF6\n_chemical_formula_sum 'Ba3 Ir3 F18'\n_cell_volume 370.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.5 1.0\n Ir Ir1 3 0.0 0.0 0.0 1.0\n F F2 18 0.1 0.23 0.16 1.0\n", + "cif_p1": "data_BaIrF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 98.19\n_cell_angle_beta 98.19\n_cell_angle_gamma 98.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIrF6\n_chemical_formula_sum 'Ba1 Ir1 F6'\n_cell_volume 123.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.5 0.5 0.5 1.0\n Ir Ir7 1 0.0 0.0 0.0 1.0\n F F0 1 0.74 0.7 0.07 1.0\n F F1 1 0.26 0.3 0.93 1.0\n F F2 1 0.93 0.26 0.3 1.0\n F F3 1 0.3 0.93 0.26 1.0\n F F4 1 0.07 0.74 0.7 1.0\n F F5 1 0.7 0.07 0.74 1.0\n", + "zmatrix": "Ba\nIr 1 3.7\nF 1 2.9 2 90\nF 1 2.9 2 90 3 180\nF 1 2.9 3 60 2 89\nF 1 2.9 3 60 2 -89\nF 1 2.9 4 60 6 1\nF 1 2.9 5 60 4 1", + "mbid": "mb-log-kvrh-03717", + "atom_sequences": "Ba Ir F F F F F F", + "atom_sequences_plusplus": "Ba Ir F F F F F F 5.04 5.04 5.04 98 98 98", + "crystal_text_llm": "5.0 5.0 5.0\n98 98 98\nBa\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nF\n0.74 0.70 0.07\nF\n0.26 0.30 0.93\nF\n0.93 0.26 0.30\nF\n0.30 0.93 0.26\nF\n0.07 0.74 0.70\nF\n0.70 0.07 0.74", + "slices": "Ba Ir F F F F F F 0 3 o o - 0 3 o o o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 o o o 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 7 - o - 1 4 - o o 1 6 o - - 1 5 o - o 1 3 o o - " + }, + { + "local_env": "P4/nmm\nAg (2a) [Ag][Se][Ag]1[Se][Ag]2([Ag@@]1([Se][Ag])[Se]2)([K])[K].[K].[K]\nSe (2c) [K][Ag]1[Ag][Ag@@]2([Ag]1([K])([K])[Se]2)[K].[K]\nK (2c) [Se]1[Ag@]23[Ag@]41[Se][Ag@@]14[Ag@@]3([Se]2)[Se]1.[K][Se][K].[K].[K].[K]", + "composition": "Ag2K2Se2", + "cif_symmetrized": "data_KAgSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 7.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KAgSe\n_chemical_formula_sum 'K2 Ag2 Se2'\n_cell_volume 162.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.78 1.0\n", + "cif_p1": "data_KAgSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 7.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAgSe\n_chemical_formula_sum 'K2 Ag2 Se2'\n_cell_volume 162.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.34 1.0\n K K1 1 0.25 0.25 0.66 1.0\n Ag Ag4 1 0.75 0.25 0.0 1.0\n Ag Ag5 1 0.25 0.75 0.0 1.0\n Se Se2 1 0.25 0.25 0.22 1.0\n Se Se3 1 0.75 0.75 0.78 1.0\n", + "zmatrix": "K\nK 1 4.1\nAg 1 3.5 2 96\nAg 3 3.2 1 62 2 93\nSe 3 2.8 4 55 1 76\nSe 2 3.4 1 54 5 180", + "mbid": "mb-log-kvrh-03721", + "atom_sequences": "K K Ag Ag Se Se", + "atom_sequences_plusplus": "K K Ag Ag Se Se 4.57 4.57 7.78 90 90 90", + "crystal_text_llm": "4.6 4.6 7.8\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nAg\n0.75 0.25 0.00\nAg\n0.25 0.75 0.00\nSe\n0.25 0.25 0.22\nSe\n0.75 0.75 0.78", + "slices": "K K Ag Ag Se Se 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nPb (1a) [Yb@@]123[Yb@]45[Yb@]61[Yb@]17[Yb]892[Yb]2%103[Yb@]34[Yb@@]45[Yb@@]61[Yb@]14[Yb]479[Pb@@]82[Yb]%10314\nO (1b) O1[Yb]2[Yb]341[Yb@@]12[Yb@@]24[Yb]3[Yb]12\nYb (3c) [O][Yb][O]", + "composition": "OPbYb3", + "cif_symmetrized": "data_Yb3PbO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Yb3PbO\n_chemical_formula_sum 'Yb3 Pb1 O1'\n_cell_volume 110.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Yb3PbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3PbO\n_chemical_formula_sum 'Yb3 Pb1 O1'\n_cell_volume 110.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.5 0.0 0.5 1.0\n Yb Yb2 1 0.0 0.5 0.5 1.0\n Yb Yb3 1 0.5 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Yb\nYb 1 3.4\nYb 1 3.4 2 60\nPb 1 3.4 2 60 3 -71\nO 1 2.4 2 45 3 55", + "mbid": "mb-log-kvrh-03725", + "atom_sequences": "Yb Yb Yb Pb O", + "atom_sequences_plusplus": "Yb Yb Yb Pb O 4.8 4.8 4.8 90 90 90", + "crystal_text_llm": "4.8 4.8 4.8\n90 90 90\nYb\n0.50 0.00 0.50\nYb\n0.00 0.50 0.50\nYb\n0.50 0.50 0.00\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.50", + "slices": "Yb Yb Yb Pb O 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "C2/m\nC (1d) [Fe]C#[Fe]\nFe (2i) [C][Fe]([Si])([Si])[Si]\nSi (2i) [Dy][Si]1234[Fe]5[Fe]674[Fe]1[Dy]1[Dy]5[Si]1([Dy]26)[Dy]37\nDy (2i) [Si][Fe][Si][Dy]1([C])([C])([Si])[Si][Fe][Si]1", + "composition": "CDy2Fe2Si2", + "cif_symmetrized": "data_Dy2Fe2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.57\n_cell_length_b 3.93\n_cell_length_c 6.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 129.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Dy2Fe2Si2C\n_chemical_formula_sum 'Dy4 Fe4 Si4 C2'\n_cell_volume 215.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.06 0.0 0.79 1.0\n Fe Fe1 4 0.2 0.5 0.6 1.0\n Si Si2 4 0.16 0.5 0.22 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Dy2Fe2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 5.64\n_cell_length_c 5.65\n_cell_angle_alpha 73.32\n_cell_angle_beta 69.67\n_cell_angle_gamma 69.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Fe2Si2C\n_chemical_formula_sum 'Dy2 Fe2 Si2 C1'\n_cell_volume 107.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.06 0.68 0.21 1.0\n Dy Dy6 1 0.94 0.32 0.79 1.0\n Fe Fe3 1 0.3 0.81 0.6 1.0\n Fe Fe4 1 0.7 0.19 0.4 1.0\n Si Si1 1 0.66 0.89 0.78 1.0\n Si Si2 1 0.34 0.11 0.22 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 5.1\nFe 1 3.0 2 36\nFe 2 3.0 1 36 3 180\nSi 3 2.3 2 63 4 -161\nSi 4 2.3 1 63 3 161\nC 4 1.8 3 0 2 -76", + "mbid": "mb-log-kvrh-03757", + "atom_sequences": "Dy Dy Fe Fe Si Si C", + "atom_sequences_plusplus": "Dy Dy Fe Fe Si Si C 3.93 5.64 5.65 73 69 69", + "crystal_text_llm": "3.9 5.6 5.7\n73 69 69\nDy\n0.06 0.68 0.21\nDy\n0.94 0.32 0.79\nFe\n0.30 0.81 0.60\nFe\n0.70 0.19 0.40\nSi\n0.66 0.89 0.78\nSi\n0.34 0.11 0.22\nC\n0.50 0.50 0.50", + "slices": "Dy Dy Fe Fe Si Si C 0 3 - o o 0 3 - + o 0 3 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 o o + 1 5 + o + 1 6 o o o 1 6 + o o 1 2 o o o 1 2 + - o 1 2 + o o 2 6 o o o 2 4 o o o 2 4 - o o 2 5 o + o 3 6 o o o 3 4 o - o 3 5 + o o 3 5 o o o 4 5 o + + " + }, + { + "local_env": "Pbca\nPd (4a) [S][Pd]([S])([S])[S]\nS (8c) [S][S]([Pd])[Pd]", + "composition": "Pd4S8", + "cif_symmetrized": "data_PdS2\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 5.5\n_cell_length_b 5.59\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural PdS2\n_chemical_formula_sum 'Pd4 S8'\n_cell_volume 264.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 4 0.0 0.0 0.0 1.0\n S S1 8 0.1 0.11 0.43 1.0\n", + "cif_p1": "data_PdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 5.59\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdS2\n_chemical_formula_sum 'Pd4 S8'\n_cell_volume 264.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.5 0.0 0.5 1.0\n Pd Pd9 1 0.0 0.5 0.5 1.0\n Pd Pd10 1 0.5 0.5 0.0 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n S S0 1 0.6 0.11 0.07 1.0\n S S1 1 0.1 0.39 0.93 1.0\n S S2 1 0.4 0.61 0.43 1.0\n S S3 1 0.9 0.89 0.57 1.0\n S S4 1 0.1 0.11 0.43 1.0\n S S5 1 0.6 0.39 0.57 1.0\n S S6 1 0.9 0.61 0.07 1.0\n S S7 1 0.4 0.89 0.93 1.0\n", + "zmatrix": "Pd\nPd 1 3.9\nPd 2 5.1 1 68\nPd 3 3.9 1 67 2 -81\nS 3 2.3 4 61 1 48\nS 2 3.8 1 77 5 -167\nS 2 2.3 1 62 3 -48\nS 7 3.4 2 140 1 -102\nS 2 2.3 1 33 7 133\nS 7 2.1 1 40 8 -21\nS 3 2.3 5 87 7 81\nS 6 3.2 8 40 10 -180", + "mbid": "mb-log-kvrh-03759", + "atom_sequences": "Pd Pd Pd Pd S S S S S S S S", + "atom_sequences_plusplus": "Pd Pd Pd Pd S S S S S S S S 5.5 5.59 8.61 90 90 90", + "crystal_text_llm": "5.5 5.6 8.6\n90 90 90\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nS\n0.60 0.11 0.07\nS\n0.10 0.39 0.93\nS\n0.40 0.61 0.43\nS\n0.90 0.89 0.57\nS\n0.10 0.11 0.43\nS\n0.60 0.39 0.57\nS\n0.90 0.61 0.07\nS\n0.40 0.89 0.93", + "slices": "Pd Pd Pd Pd S S S S S S S S 0 6 o - o 0 8 o o o 0 7 o - o 0 9 o o o 1 9 - o o 1 7 - o o 1 8 o o o 1 6 o o o 2 5 o o - 2 11 o o - 2 4 o o o 2 10 o o o 3 10 - - o 3 4 - o o 3 11 o - - 3 5 o o - 4 11 o - - 5 10 - o + 6 9 o o o 7 8 + + o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Sc]2345[Sc@]61[Sc@@]17[Sc@]84[Mg][Sc]46([Sc]65([Mg]2)([Mg]3)[Sc]28([Mg]6)[Sc@@]74[Mg]2)[Mg]1\nSc (1b) [Mg]1[Sc][Mg][Sc]2[Mg][Sc][Mg][Sc]3([Mg]2)[Mg][Sc]([Mg][Sc]1)[Mg]3.[Sc]", + "composition": "MgSc", + "cif_symmetrized": "data_MgSc\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgSc\n_chemical_formula_sum 'Mg1 Sc1'\n_cell_volume 46.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MgSc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSc\n_chemical_formula_sum 'Mg1 Sc1'\n_cell_volume 46.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mg\nSc 1 3.1", + "mbid": "mb-log-kvrh-03770", + "atom_sequences": "Mg Sc", + "atom_sequences_plusplus": "Mg Sc 3.6 3.6 3.6 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nMg\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50", + "slices": "Mg Sc 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-62m\nB (1a) [Ti]123[Ti]456[Ti]783[Ti]392[Ti]2%101[B]14[Ti]467[Ti]52[Ti]3%101[Ti]894\nSi (2d) [Ti]1234[Ti]567[Ti]89%102[Ti]2%111[Ti]1%12%133[Ti]345[Ti]479[Ti]5%10%11%12[Si]6821[Ti]%13345\nTi (3f) [Ti]12[Ti]3[Si]4[Ti]567[Si]1[Ti]1[Ti]([Si]25)[B@]21[Ti]4[Ti@@]72[Si]36\nTi (3g) [Ti]12345[Ti]678[Ti]9%101[B@@]13[Ti]3%11%122[B@@]46[Ti]2513[Si]189[Ti]347[Ti]5%101[Ti@]1%11[Ti@]%123[Si]2451", + "composition": "BSi2Ti6", + "cif_symmetrized": "data_Ti6Si2B\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.79\n_cell_length_b 6.79\n_cell_length_c 3.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Ti6Si2B\n_chemical_formula_sum 'Ti6 Si2 B1'\n_cell_volume 132.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.24 0.5 1.0\n Ti Ti1 3 0.0 0.6 0.0 1.0\n Si Si2 2 0.33 0.67 0.5 1.0\n B B3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti6Si2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 6.79\n_cell_length_c 3.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti6Si2B\n_chemical_formula_sum 'Ti6 Si2 B1'\n_cell_volume 132.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti3 1 0.24 0.0 0.5 1.0\n Ti Ti4 1 0.76 0.76 0.5 1.0\n Ti Ti5 1 0.0 0.24 0.5 1.0\n Ti Ti6 1 0.6 0.0 0.0 1.0\n Ti Ti7 1 0.4 0.4 0.0 1.0\n Ti Ti8 1 0.0 0.6 0.0 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n Si Si2 1 0.67 0.33 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 4.6\nTi 1 2.8 2 72\nTi 1 3.0 2 80 3 145\nTi 1 2.9 3 61 2 -41\nTi 3 3.0 5 76 2 92\nSi 3 2.6 2 30 5 -114\nSi 2 2.6 1 30 4 -35\nB 3 2.3 1 53 5 75", + "mbid": "mb-log-kvrh-03775", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Si Si B", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Si Si B 6.79 6.79 3.32 90 90 120", + "crystal_text_llm": "6.8 6.8 3.3\n90 90 119\nTi\n0.24 0.00 0.50\nTi\n0.76 0.76 0.50\nTi\n0.00 0.24 0.50\nTi\n0.60 0.00 0.00\nTi\n0.40 0.40 0.00\nTi\n0.00 0.60 0.00\nSi\n0.33 0.67 0.50\nSi\n0.67 0.33 0.50\nB\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Ti Ti Ti Si Si B 0 5 o - o 0 5 o - + 0 1 - - o 0 8 o o o 0 8 o o + 0 4 o o o 0 4 o o + 0 2 o o o 0 6 o - o 0 3 o o o 0 3 o o + 0 7 o o o 1 4 o o o 1 4 o o + 1 6 o o o 1 3 o + o 1 3 o + + 1 5 + o o 1 5 + o + 1 7 o o o 1 8 + + o 1 8 + + + 1 2 + + o 2 3 - o o 2 3 - o + 2 5 o o o 2 5 o o + 2 7 - o o 2 8 o o o 2 8 o o + 2 4 o o o 2 4 o o + 2 6 o o o 3 6 o - - 3 6 o - o 3 7 o o - 3 7 o o o 3 8 + o o 4 8 o o o 4 6 o o - 4 6 o o o 4 7 o o - 4 7 o o o 5 7 - o - 5 7 - o o 5 8 o + o 5 6 o o - 5 6 o o o " + }, + { + "local_env": "P-62m\nOs (1b) [Sc]1234[Sc]567[Sc]891[Sc]12[Sc]2%10%11[Os]%12468[Sc]41%10[Sc]35[Sc]%11%124[Sc]792\nTe (2c) [Sc]1[Sc]23[Sc][Sc]451[Sc][Sc]([Sc]2)([Sc]3)([Sc]4)[Te]5\nSc (3f) [Te]1[Sc]2[Os]345[Sc]6781[Sc]1923[Os]27([Sc]481([Sc]5[Te]6)[Sc]2)[Sc]9.[Sc].[Sc]\nSc (3g) [Sc]1[Te][Sc]2[Sc]([Te]1)[Os]132[Sc][Sc@@]23[Sc]1[Te][Sc][Te]2", + "composition": "OsSc6Te2", + "cif_symmetrized": "data_Sc6Te2Os\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.74\n_cell_length_b 7.74\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Sc6Te2Os\n_chemical_formula_sum 'Sc6 Te2 Os1'\n_cell_volume 201.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.24 0.0 1.0\n Sc Sc1 3 0.0 0.62 0.5 1.0\n Te Te2 2 0.33 0.67 0.0 1.0\n Os Os3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sc6Te2Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.74\n_cell_length_b 7.74\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc6Te2Os\n_chemical_formula_sum 'Sc6 Te2 Os1'\n_cell_volume 201.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.24 0.0 0.0 1.0\n Sc Sc1 1 0.76 0.76 0.0 1.0\n Sc Sc2 1 0.0 0.24 0.0 1.0\n Sc Sc3 1 0.62 0.0 0.5 1.0\n Sc Sc4 1 0.38 0.38 0.5 1.0\n Sc Sc5 1 0.0 0.62 0.5 1.0\n Te Te6 1 0.33 0.67 0.0 1.0\n Te Te7 1 0.67 0.33 0.0 1.0\n Os Os8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.2\nSc 1 3.2 2 72\nSc 1 3.5 2 80 3 -146\nSc 3 3.2 1 60 2 -44\nSc 3 3.5 5 76 2 -90\nTe 2 3.0 3 30 6 -34\nTe 1 3.0 2 30 5 -115\nOs 1 2.7 3 53 5 72", + "mbid": "mb-log-kvrh-03780", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Te Te Os", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Te Te Os 7.74 7.74 3.88 90 90 120", + "crystal_text_llm": "7.7 7.7 3.9\n90 90 119\nSc\n0.24 0.00 0.00\nSc\n0.76 0.76 0.00\nSc\n0.00 0.24 0.00\nSc\n0.62 0.00 0.50\nSc\n0.38 0.38 0.50\nSc\n0.00 0.62 0.50\nTe\n0.33 0.67 0.00\nTe\n0.67 0.33 0.00\nOs\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Sc Sc Sc Te Te Os 0 5 o - - 0 5 o - o 0 1 - - o 0 8 o o - 0 8 o o o 0 4 o o - 0 4 o o o 0 2 o o o 0 6 o - o 0 3 o o - 0 3 o o o 0 7 o o o 1 4 o o - 1 4 o o o 1 6 o o o 1 3 o + - 1 3 o + o 1 5 + o - 1 5 + o o 1 7 o o o 1 8 + + - 1 8 + + o 1 2 + + o 2 3 - o - 2 3 - o o 2 5 o o - 2 5 o o o 2 7 - o o 2 8 o o - 2 8 o o o 2 4 o o - 2 4 o o o 2 6 o o o 3 6 o - o 3 6 o - + 3 7 o o o 3 7 o o + 3 8 + o o 4 8 o o o 4 6 o o o 4 6 o o + 4 7 o o o 4 7 o o + 5 7 - o o 5 7 - o + 5 8 o + o 5 6 o o o 5 6 o o + " + }, + { + "local_env": "Imm2\nTe (1a) [Te]1[Lu@]23[Lu@]45[Lu@]61[Lu@@]17[Lu@@]2([Lu@]34[Te][Lu@@]561)[Te]7\nLu (1a) [Te]1[Lu]234[Lu@]56[Lu]7891[Lu]1[Lu]%10%11%124[Ni@]42[Lu@@]35[Lu]2%104[Lu@]3%12[Lu]471([Ni@]19[Lu@@]68[Lu]341[Te]2)[Te]%11\nTe (1b) [Te]1[Lu]234[Lu]5[Lu]2[Lu]2[Lu]61([Lu]3[Lu]46)[Lu]52\nNi (2d) [Lu]123[Lu]4567[Lu]89%101[Lu]1%11%122[Lu]2%1334[Lu]35[Lu]4568[Ni]7912[Lu]%12%1335[Lu]%10%114\nLu (2d) [Lu]1[Lu][Lu]231[Ni]1[Lu]4563[Ni]2[Lu@@]23[Lu]714[Lu@@]1([Te]6)[Ni@@]27[Lu@@]31[Te]5\nLu (2d) [Te]1[Lu@@]23[Lu]4[Ni]562[Lu]2781[Ni]1[Lu]9%107([Ni]2[Lu]2819[Lu@@]35[Lu@@]462)[Lu][Lu]%10\nLu (2d) [Te][Lu]1234[Te][Lu]5[Ni]4[Lu]2[Ni]3[Lu]5[Te]1", + "composition": "Lu7Ni2Te2", + "cif_symmetrized": "data_Lu7(NiTe)2\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 3.79\n_cell_length_b 15.22\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Lu7(NiTe)2\n_chemical_formula_sum 'Lu14 Ni4 Te4'\n_cell_volume 543.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.14 0.42 1.0\n Lu Lu1 4 0.0 0.31 0.62 1.0\n Lu Lu2 4 0.0 0.35 0.27 1.0\n Lu Lu3 2 0.0 0.0 1.0 1.0\n Ni Ni4 4 0.0 0.24 0.93 1.0\n Te Te5 2 0.0 0.0 0.66 1.0\n Te Te6 2 0.0 0.5 0.77 1.0\n", + "cif_p1": "data_Lu7(NiTe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 9.15\n_cell_length_c 9.15\n_cell_angle_alpha 61.95\n_cell_angle_beta 78.03\n_cell_angle_gamma 78.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu7(NiTe)2\n_chemical_formula_sum 'Lu7 Ni2 Te2'\n_cell_volume 271.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.31 0.06 0.31 1.0\n Lu Lu5 1 0.69 0.69 0.94 1.0\n Lu Lu6 1 0.0 0.0 1.0 1.0\n Lu Lu7 1 0.86 0.72 0.55 1.0\n Lu Lu8 1 0.14 0.45 0.28 1.0\n Lu Lu9 1 0.65 0.08 0.63 1.0\n Lu Lu10 1 0.35 0.37 0.92 1.0\n Ni Ni0 1 0.76 0.31 0.17 1.0\n Ni Ni1 1 0.24 0.83 0.69 1.0\n Te Te2 1 0.0 0.34 0.66 1.0\n Te Te3 1 0.5 0.73 0.27 1.0\n", + "zmatrix": "Lu\nLu 1 10.3\nLu 1 6.0 2 42\nLu 2 3.3 3 75 1 -1\nLu 1 3.3 4 34 3 107\nLu 1 3.5 3 34 5 78\nLu 2 3.5 3 6 4 17\nNi 5 2.7 1 53 6 83\nNi 4 2.7 2 53 7 83\nTe 5 3.1 6 52 7 -28\nTe 4 3.1 5 27 10 -149", + "mbid": "mb-log-kvrh-03782", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Lu Ni Ni Te Te", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Lu Ni Ni Te Te 3.79 9.15 9.15 61 78 78", + "crystal_text_llm": "3.8 9.1 9.1\n61 78 78\nLu\n0.31 0.06 0.31\nLu\n0.69 0.69 0.94\nLu\n0.00 0.00 1.00\nLu\n0.86 0.72 0.55\nLu\n0.14 0.45 0.28\nLu\n0.65 0.08 0.63\nLu\n0.35 0.37 0.92\nNi\n0.76 0.31 0.17\nNi\n0.24 0.83 0.69\nTe\n0.00 0.34 0.66\nTe\n0.50 0.73 0.27", + "slices": "Lu Lu Lu Lu Lu Lu Lu Ni Ni Te Te 0 2 o o - 0 2 + o - 0 8 o - o 0 3 - - o 0 3 o - o 0 7 - o o 0 7 o o o 0 4 o o o 0 5 - o o 0 5 o o o 0 10 o - o 0 6 o o - 1 6 o o o 1 6 + o o 1 7 o o + 1 4 o o + 1 4 + o + 1 8 o o o 1 8 + o o 1 2 o + o 1 2 + + o 1 10 o o + 1 5 o + o 1 3 o o o 2 10 - - + 2 10 o - + 2 5 - o o 2 5 o o o 2 2 + o o 2 7 - o + 2 6 - o o 2 6 o o o 2 8 o - o 2 9 o o o 3 10 o o o 3 10 + o o 3 8 o o o 3 8 + o o 3 9 + o o 3 5 o + o 4 7 - o o 4 7 o o o 4 9 o o o 4 10 - o o 4 10 o o o 4 6 o o - 5 8 o - o 5 8 + - o 5 9 o o o 5 9 + o o 6 9 o o o 6 9 + o o 6 7 - o + 6 7 o o + " + }, + { + "local_env": "Pm-3m\nU (1a) [O][U]([O])([O])([O])([O])[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [U]O[U]", + "composition": "O3RbU", + "cif_symmetrized": "data_RbUO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbUO3\n_chemical_formula_sum 'Rb1 U1 O3'\n_cell_volume 82.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n U U1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_RbUO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbUO3\n_chemical_formula_sum 'Rb1 U1 O3'\n_cell_volume 82.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb3 1 0.5 0.5 0.5 1.0\n U U4 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.0 0.0 0.5 1.0\n O O2 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Rb\nU 1 3.8\nO 2 2.2 1 55\nO 2 2.2 1 55 3 -120\nO 2 2.2 3 90 4 -90", + "mbid": "mb-log-kvrh-03788", + "atom_sequences": "Rb U O O O", + "atom_sequences_plusplus": "Rb U O O O 4.36 4.36 4.36 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nU\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.00 0.00", + "slices": "Rb U O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P-6m2\nGd (1a) [Pt]1=P[Pt]2[Gd]345(P1[Pt]=P2)[Pt]1P5[Pt]3P4[Pt]=P1\nPt (1d) [Gd]1234P567[Gd]89%102P2%111[Gd]1%124[Gd]4%1335[Pt]3682[Gd]2794[Gd]%10%111P%12%1332\nP (1f) [Gd]1234[Gd]567[Pt]81[Gd]19%104[Pt]4%113[Gd]325[Pt]256[Gd]6781[Gd]9432P%10%1156", + "composition": "GdPPt", + "cif_symmetrized": "data_GdPPt\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural GdPPt\n_chemical_formula_sum 'Gd1 P1 Pt1'\n_cell_volume 59.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n P P1 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_GdPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdPPt\n_chemical_formula_sum 'Gd1 P1 Pt1'\n_cell_volume 59.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.0 0.0 0.0 1.0\n P P0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Gd\nP 1 3.1\nPt 2 2.4 1 67", + "mbid": "mb-log-kvrh-03792", + "atom_sequences": "Gd P Pt", + "atom_sequences_plusplus": "Gd P Pt 4.16 4.16 3.95 90 90 120", + "crystal_text_llm": "4.2 4.2 3.9\n90 90 119\nGd\n0.00 0.00 0.00\nP\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", + "slices": "Gd P Pt 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Pm-3m\nHf (1a) [Tc]12345[Hf]6789[Tc]%10%11%125[Hf@]52[Tc]2%13%144[Hf@@]41[Tc]1%157%13[Tc]7%1394[Hf@@]3%10[Tc]347[Tc]78([Hf@@]%141[Tc]6%1152[Hf@]%1237)[Hf@@]%15%134\nTc (1b) [Tc@@]123[Hf]456[Hf]781[Tc@@]14[Hf@]49[Tc@]%108[Hf]8%11%122[Hf]2%13%143[Tc@]35[Hf]5%15%16%14[Tc]6782[Hf]%10%12%15([Tc@]%11%135)[Tc@]9%16[Hf@@]143", + "composition": "HfTc", + "cif_symmetrized": "data_HfTc\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HfTc\n_chemical_formula_sum 'Hf1 Tc1'\n_cell_volume 34.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HfTc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTc\n_chemical_formula_sum 'Hf1 Tc1'\n_cell_volume 34.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Tc Tc0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Hf\nTc 1 2.8", + "mbid": "mb-log-kvrh-03796", + "atom_sequences": "Hf Tc", + "atom_sequences_plusplus": "Hf Tc 3.27 3.27 3.27 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nHf\n0.00 0.00 0.00\nTc\n0.50 0.50 0.50", + "slices": "Hf Tc 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nNi (4c) [Ni]1234[Sc]567P891[Ni]1%10%112P2%123[Sc]3%134[Sc]4%149[Sc]968P67%10[Ni]512[Sc]1%12%13P%1134[Sc]%14961\nSc (4c) [Ni]12[Ni]345[P@@]61[Sc]1784[P@]42[Sc]29%10[Ni]6P689[Ni]8[P@]51[Ni]3[P@@]17[Ni@@]42[Sc]%10681\nP (4c) [Sc]1234[Ni@@]56[Sc]7892[Sc]2%101[Ni]1%113[Sc]345[Sc]467[Ni]59%10P821[Ni]%11345", + "composition": "Ni4P4Sc4", + "cif_symmetrized": "data_ScNiP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.34\n_cell_length_b 3.74\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScNiP\n_chemical_formula_sum 'Sc4 Ni4 P4'\n_cell_volume 168.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.02 0.25 0.32 1.0\n Ni Ni1 4 0.14 0.25 0.94 1.0\n P P2 4 0.23 0.75 0.12 1.0\n", + "cif_p1": "data_ScNiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 6.34\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiP\n_chemical_formula_sum 'Sc4 Ni4 P4'\n_cell_volume 168.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.75 0.48 0.18 1.0\n Sc Sc5 1 0.25 0.02 0.68 1.0\n Sc Sc6 1 0.75 0.98 0.32 1.0\n Sc Sc7 1 0.25 0.52 0.82 1.0\n Ni Ni8 1 0.25 0.64 0.44 1.0\n Ni Ni9 1 0.25 0.14 0.06 1.0\n Ni Ni10 1 0.75 0.86 0.94 1.0\n Ni Ni11 1 0.75 0.36 0.56 1.0\n P P0 1 0.25 0.77 0.12 1.0\n P P1 1 0.25 0.27 0.38 1.0\n P P2 1 0.75 0.23 0.88 1.0\n P P3 1 0.75 0.73 0.62 1.0\n", + "zmatrix": "Sc\nSc 1 4.9\nSc 1 3.3 2 111\nSc 2 3.3 1 69 3 0\nNi 4 2.8 1 29 3 56\nNi 1 3.0 5 92 2 57\nNi 4 3.0 5 95 3 7\nNi 5 2.7 1 60 4 0\nP 5 2.4 1 61 3 65\nP 8 2.3 5 56 6 -27\nP 8 2.4 4 61 2 -65\nP 5 2.3 8 56 7 27", + "mbid": "mb-log-kvrh-03800", + "atom_sequences": "Sc Sc Sc Sc Ni Ni Ni Ni P P P P", + "atom_sequences_plusplus": "Sc Sc Sc Sc Ni Ni Ni Ni P P P P 3.74 6.34 7.09 90 90 90", + "crystal_text_llm": "3.7 6.3 7.1\n90 90 90\nSc\n0.75 0.48 0.18\nSc\n0.25 0.02 0.68\nSc\n0.75 0.98 0.32\nSc\n0.25 0.52 0.82\nNi\n0.25 0.64 0.44\nNi\n0.25 0.14 0.06\nNi\n0.75 0.86 0.94\nNi\n0.75 0.36 0.56\nP\n0.25 0.77 0.12\nP\n0.25 0.27 0.38\nP\n0.75 0.23 0.88\nP\n0.75 0.73 0.62", + "slices": "Sc Sc Sc Sc Ni Ni Ni Ni P P P P 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 10 o o - 0 7 o o o 0 6 o o - 1 11 - - o 1 11 o - o 1 2 - - o 1 2 o - o 1 6 - - o 1 6 o - o 1 7 - o o 1 7 o o o 1 10 - o o 1 10 o o o 1 4 o - o 1 9 o o o 1 5 o o + 2 8 o o o 2 8 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 9 o + o 2 9 + + o 2 6 o o - 2 11 o o o 2 7 o + o 3 7 - o o 3 7 o o o 3 10 - o o 3 10 o o o 3 11 - o o 3 11 o o o 3 6 - o o 3 6 o o o 3 5 o o + 3 4 o o o 3 8 o o + 4 7 - o o 4 7 o o o 4 11 - o o 4 11 o o o 4 9 o o o 4 8 o o o 5 6 - - - 5 6 o - - 5 10 - o - 5 10 o o - 5 8 o - o 5 9 o o o 6 8 o o + 6 8 + o + 6 11 o o o 6 10 o + o 7 9 o o o 7 9 + o o 7 10 o o o 7 11 o o o " + }, + { + "local_env": "Pm-3m\nTm (1a) [Zn]12[Tm@]34[Zn@]56[Tm@]72[Zn@@]28[Tm@@]91[Zn@@]14[Tm]4%1062[Zn@@]23[Tm@]35[Zn@@]7%10[Tm@@]58[Zn@@]94[Tm@@]12[Zn]35\nZn (1b) [Zn@@]123[Tm]4567[Tm]89%101[Tm]1%11%123[Tm]3%1324[Zn]2581[Tm]1458[Zn@@]63[Tm]365[Zn@]%12%13[Tm@@]53[Zn@]%10%11[Tm]24([Zn@]791)[Zn@]865", + "composition": "TmZn", + "cif_symmetrized": "data_TmZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmZn\n_chemical_formula_sum 'Tm1 Zn1'\n_cell_volume 43.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_TmZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZn\n_chemical_formula_sum 'Tm1 Zn1'\n_cell_volume 43.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tm\nZn 1 3.1", + "mbid": "mb-log-kvrh-03807", + "atom_sequences": "Tm Zn", + "atom_sequences_plusplus": "Tm Zn 3.52 3.52 3.52 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nTm\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Tm Zn 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nBa (2a) [Hg]1=[Sn][Hg]2[Ba][Sn]1[Hg]=[Sn]2.[Hg]1=[Sn][Hg]=[Sn][Hg]=[Sn]1\nHg (2c) [Ba][Sn@@]12[Ba][Hg]342[Sn@@]2([Ba]1)[Ba][Sn@]4([Ba]3)[Ba]2\nSn (2d) [Ba]1[Hg]234[Ba][Hg@@]51[Sn@]14[Hg]([Ba]2)([Ba]3)([Ba]5)[Ba]1", + "composition": "Ba2Hg2Sn2", + "cif_symmetrized": "data_BaSnHg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 9.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BaSnHg\n_chemical_formula_sum 'Ba2 Sn2 Hg2'\n_cell_volume 211.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n Hg Hg2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_BaSnHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 9.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSnHg\n_chemical_formula_sum 'Ba2 Sn2 Hg2'\n_cell_volume 211.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.5 1.0\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.67 0.33 0.25 1.0\n Sn Sn1 1 0.33 0.67 0.75 1.0\n Hg Hg4 1 0.33 0.67 0.25 1.0\n Hg Hg5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nSn 1 3.8 2 50\nSn 1 3.8 3 97 2 -138\nHg 3 2.9 1 67 2 70\nHg 4 2.9 1 67 3 -68", + "mbid": "mb-log-kvrh-03812", + "atom_sequences": "Ba Ba Sn Sn Hg Hg", + "atom_sequences_plusplus": "Ba Ba Sn Sn Hg Hg 5.01 5.01 9.71 90 90 120", + "crystal_text_llm": "5.0 5.0 9.7\n90 90 119\nBa\n0.00 0.00 0.50\nBa\n0.00 0.00 0.00\nSn\n0.67 0.33 0.25\nSn\n0.33 0.67 0.75\nHg\n0.33 0.67 0.25\nHg\n0.67 0.33 0.75", + "slices": "Ba Ba Sn Sn Hg Hg 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 - - - 1 3 o - - 1 3 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 2 - o o 1 2 - - o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "C2/m\nCu (2i) S1[Cu]2345[Cu]671[Cu]4[Cu]15(S2)[Cu]27[Cu]6[S]3[Cu]12\nS (2i) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (2i) [Cu]12[S@@]3[Cu]4[Cu]562[Cu@@]21[Cu]1[Cu@]72[S@@]6[Cu]2345[S@@]1[Cu]72\nS (2i) [Cu]S12[Cu][Cu]2[Cu]1\nCu (2i) [S][Cu]12([Cu])([Cu])[Cu]3[S]2[Cu]1[Cu]3\nTl (2i) [S][Cu]1S[Cu]21S[Cu]2[S].[S][Cu]S[Cu][S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]", + "composition": "Cu6S4Tl2", + "cif_symmetrized": "data_TlCu3S2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.53\n_cell_length_b 3.84\n_cell_length_c 8.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural TlCu3S2\n_chemical_formula_sum 'Tl4 Cu12 S8'\n_cell_volume 437.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 4 0.14 0.0 0.05 1.0\n Cu Cu1 4 0.06 0.0 0.4 1.0\n Cu Cu2 4 0.09 0.5 0.64 1.0\n Cu Cu3 4 0.19 0.5 0.42 1.0\n S S4 4 0.02 0.5 0.23 1.0\n S S5 4 0.19 0.0 0.67 1.0\n", + "cif_p1": "data_TlCu3S2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 7.51\n_cell_length_c 8.43\n_cell_angle_alpha 110.74\n_cell_angle_beta 90.0\n_cell_angle_gamma 104.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCu3S2\n_chemical_formula_sum 'Tl2 Cu6 S4'\n_cell_volume 218.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl10 1 0.86 0.72 0.95 1.0\n Tl Tl11 1 0.14 0.28 0.05 1.0\n Cu Cu4 1 0.41 0.82 0.36 1.0\n Cu Cu5 1 0.31 0.63 0.58 1.0\n Cu Cu6 1 0.06 0.12 0.4 1.0\n Cu Cu7 1 0.94 0.88 0.6 1.0\n Cu Cu8 1 0.69 0.37 0.42 1.0\n Cu Cu9 1 0.59 0.18 0.64 1.0\n S S0 1 0.48 0.95 0.77 1.0\n S S1 1 0.52 0.05 0.23 1.0\n S S2 1 0.81 0.63 0.33 1.0\n S S3 1 0.19 0.37 0.67 1.0\n", + "zmatrix": "Tl\nTl 1 7.3\nCu 2 3.8 1 49\nCu 3 2.7 1 29 2 45\nCu 4 3.4 2 54 3 -180\nCu 4 2.6 3 60 1 -12\nCu 5 2.6 4 50 6 0\nCu 5 2.7 7 61 1 -49\nS 4 2.3 6 56 3 -97\nS 7 2.3 5 56 8 97\nS 7 2.2 3 31 6 -73\nS 4 2.2 8 31 5 73", + "mbid": "mb-log-kvrh-03813", + "atom_sequences": "Tl Tl Cu Cu Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Tl Tl Cu Cu Cu Cu Cu Cu S S S S 3.84 7.51 8.43 110 90 104", + "crystal_text_llm": "3.8 7.5 8.4\n110 90 104\nTl\n0.86 0.72 0.95\nTl\n0.14 0.28 0.05\nCu\n0.41 0.82 0.36\nCu\n0.31 0.63 0.58\nCu\n0.06 0.12 0.40\nCu\n0.94 0.88 0.60\nCu\n0.69 0.37 0.42\nCu\n0.59 0.18 0.64\nS\n0.48 0.95 0.77\nS\n0.52 0.05 0.23\nS\n0.81 0.63 0.33\nS\n0.19 0.37 0.67", + "slices": "Tl Tl Cu Cu Cu Cu Cu Cu S S S S 0 11 o o o 0 11 + o o 0 3 o o o 0 3 + o o 0 1 o o + 0 1 + o + 0 1 + + + 0 8 o o o 0 8 + o o 0 9 o + + 0 9 + + + 0 2 o o + 0 2 + o + 0 0 + o o 0 7 o o o 0 10 o o + 0 5 o o o 0 4 + + + 1 7 - o - 1 7 o o - 1 8 - - - 1 8 o - - 1 5 - - - 1 9 - o o 1 9 o o o 1 10 - o o 1 10 o o o 1 6 - o o 1 6 o o o 1 1 + o o 1 4 o o o 1 11 o o - 1 2 o o o 2 3 o o o 2 10 - o o 2 10 o o o 2 9 o + o 2 4 o + o 2 4 + + o 2 7 o + o 2 5 - o o 2 5 o o o 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 5 - o o 3 5 o o o 3 11 o o o 3 8 o o o 4 9 - o o 4 9 o o o 4 5 - - o 4 6 - o o 4 6 o o o 4 7 - o o 4 7 o o o 4 11 o o o 5 7 o + o 5 7 + + o 5 8 o o o 5 8 + o o 5 10 o o o 6 9 o o o 6 11 o o o 6 11 + o o 6 7 o o o 6 10 o o o 7 11 o o o 7 11 + o o 7 8 o - o " + }, + { + "local_env": "I4_1/amd\nSr (2b) [O][Sr][O].[O].[O].[O].[O]\nCu (4c) [O][Cu][O]\nO (4e) [Cu]O[Cu].[Sr]", + "composition": "Cu4O4Sr2", + "cif_symmetrized": "data_Sr(CuO)2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 9.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Sr(CuO)2\n_chemical_formula_sum 'Sr4 Cu8 O8'\n_cell_volume 300.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.5 1.0\n Cu Cu1 8 0.0 0.25 0.12 1.0\n O O2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sr(CuO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 6.29\n_cell_angle_alpha 116.05\n_cell_angle_beta 116.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CuO)2\n_chemical_formula_sum 'Sr2 Cu4 O4'\n_cell_volume 150.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.62 0.38 0.25 1.0\n Sr Sr9 1 0.38 0.62 0.75 1.0\n Cu Cu4 1 0.5 0.0 0.5 1.0\n Cu Cu5 1 0.0 0.0 0.0 1.0\n Cu Cu6 1 0.0 0.0 0.5 1.0\n Cu Cu7 1 0.0 0.5 0.0 1.0\n O O0 1 0.13 0.38 0.25 1.0\n O O1 1 0.38 0.13 0.75 1.0\n O O2 1 0.87 0.62 0.75 1.0\n O O3 1 0.62 0.87 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nCu 2 3.3 1 56\nCu 3 3.1 1 62 2 85\nCu 3 2.8 4 64 2 70\nCu 4 2.8 1 65 2 79\nO 4 1.9 6 42 2 0\nO 3 1.9 5 42 2 66\nO 1 2.5 2 48 3 -90\nO 1 2.8 6 65 9 -80", + "mbid": "mb-log-kvrh-03832", + "atom_sequences": "Sr Sr Cu Cu Cu Cu O O O O", + "atom_sequences_plusplus": "Sr Sr Cu Cu Cu Cu O O O O 5.52 5.52 6.29 116 116 90", + "crystal_text_llm": "5.5 5.5 6.3\n116 116 89\nSr\n0.62 0.38 0.25\nSr\n0.38 0.62 0.75\nCu\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nO\n0.13 0.38 0.25\nO\n0.38 0.13 0.75\nO\n0.87 0.62 0.75\nO\n0.62 0.87 0.25", + "slices": "Sr Sr Cu Cu Cu Cu O O O O 0 7 o o - 0 9 o o o 0 9 o - o 0 6 o o o 0 6 + o o 0 8 o o o 1 6 o o o 1 8 - o o 1 8 o o o 1 7 o + o 1 7 o o o 1 9 o o + 2 7 o o o 2 9 o - o 3 8 - - - 3 6 o o o 4 9 - - o 4 7 o o o 5 8 - o - 5 6 o o o " + }, + { + "local_env": "I4/mcm\nIr (2a) [Ir]12[Ir]3[Si]4[Ir]5678[Si]2[Ir]2[Ir]4[Ir]4[Si]7[Ir@]35[Ir]1[Si]6[Ir@@]824\nSi (2b) [Ir]1[Ir@]23[Ir]4[Si]5673[Ir@@]31[Ir][Ir@@]25[Ir]7[Ir@@]463\nIr (4h) [Ir]12[Si@]34[Ir]5[Ir@@]67[Ir@@]82[Ir]2946[Ir@@]41[Ir@]13[Ir@@]52[Ir]7[Si@@]91[Ir]84", + "composition": "Ir6Si2", + "cif_symmetrized": "data_SiIr3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SiIr3\n_chemical_formula_sum 'Si4 Ir12'\n_cell_volume 224.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.5 0.25 1.0\n Ir Ir1 8 0.18 0.68 0.0 1.0\n Ir Ir2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_SiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.49\n_cell_angle_alpha 118.75\n_cell_angle_beta 118.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiIr3\n_chemical_formula_sum 'Si2 Ir6'\n_cell_volume 112.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.75 0.5 1.0\n Si Si1 1 0.75 0.25 0.5 1.0\n Ir Ir2 1 0.25 0.25 0.5 1.0\n Ir Ir3 1 0.75 0.75 0.5 1.0\n Ir Ir4 1 0.18 0.68 0.0 1.0\n Ir Ir5 1 0.32 0.18 0.0 1.0\n Ir Ir6 1 0.68 0.82 0.0 1.0\n Ir Ir7 1 0.82 0.32 0.0 1.0\n", + "zmatrix": "Si\nSi 1 3.7\nIr 1 2.6 2 45\nIr 1 2.6 2 45 3 180\nIr 1 2.4 4 66 3 -116\nIr 2 2.4 5 32 3 80\nIr 5 2.7 4 61 6 -108\nIr 7 2.7 6 45 4 90", + "mbid": "mb-log-kvrh-03833", + "atom_sequences": "Si Si Ir Ir Ir Ir Ir Ir", + "atom_sequences_plusplus": "Si Si Ir Ir Ir Ir Ir Ir 5.28 5.28 5.49 118 118 90", + "crystal_text_llm": "5.3 5.3 5.5\n118 118 89\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50\nIr\n0.25 0.25 0.50\nIr\n0.75 0.75 0.50\nIr\n0.18 0.68 0.00\nIr\n0.32 0.18 0.00\nIr\n0.68 0.82 0.00\nIr\n0.82 0.32 0.00", + "slices": "Si Si Ir Ir Ir Ir Ir Ir 0 4 o o o 0 4 o o + 0 7 - o o 0 7 o + + 0 2 o + o 0 2 o o o 0 5 o + + 0 5 o o o 0 3 - o o 0 3 o o o 0 6 o o + 0 6 - o o 1 5 o o o 1 5 + o + 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 6 o - o 1 6 o o + 1 4 + o + 1 4 o - o 1 7 o o + 1 7 o o o 2 6 - - o 2 6 o o + 2 7 - o o 2 7 o o + 2 4 o o + 2 4 o - o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 + + + 3 4 o o o 3 4 + o + 3 6 o o o 3 6 o o + 3 7 o + + 3 7 o o o 4 7 - o o 4 5 o + o 4 5 o o o 4 6 - o o 4 6 o o o 5 7 - o o 5 7 o o o 5 6 o - o 6 7 o + o 6 7 o o o " + }, + { + "local_env": "P-3m1\nF (1a) [Ag]1[Ag][Ag]1.[Ag]1[Ag][Ag]1.[F].[F].[F].[F].[F].[F].[F]\nAg (2d) [Ag]12[Ag@@]34[Ag]562[Ag]2784[Ag@]41[Ag]1[Ag]574[Ag]468[Ag@@]32[Ag]14.[F].[F].[F]", + "composition": "Ag2F", + "cif_symmetrized": "data_Ag2F\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ag2F\n_chemical_formula_sum 'Ag2 F1'\n_cell_volume 46.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.33 0.67 0.69 1.0\n F F1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2F\n_chemical_formula_sum 'Ag2 F1'\n_cell_volume 46.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.33 0.67 0.69 1.0\n Ag Ag2 1 0.67 0.33 0.31 1.0\n F F0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.8\nF 2 2.5 1 110", + "mbid": "mb-log-kvrh-03837", + "atom_sequences": "Ag Ag F", + "atom_sequences_plusplus": "Ag Ag F 3.06 3.06 5.79 90 90 120", + "crystal_text_llm": "3.1 3.1 5.8\n90 90 120\nAg\n0.33 0.67 0.69\nAg\n0.67 0.33 0.31\nF\n0.00 0.00 0.00", + "slices": "Ag Ag F 0 1 - o o 0 1 o o o 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o + + 0 2 o o + 0 2 + + + 1 2 o o o 1 2 + o o 1 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P-62m\nP (1b) [Mo]1234[Mo]567[Zr]81[Mo]19%104[Zr]4%113[Mo]325[Zr]256[Mo]6781[Mo]9432P%10%1156\nP (2c) [Zr]1234[Zr]567[Mo]81[Zr]19%104[Mo]4%113[Zr]325[Mo]256[Zr]6781[Zr]9432P%10%1156\nMo (3f) P1234[Mo]567[Mo]891[Zr]1%102[Zr]2%119P968[Mo]68%124P412[Zr]12%106[Zr]635[Zr]379P816[Zr]%11%12423\nZr (3g) [Mo]12P3[Mo@]45[Mo@@]67P1[Zr]1893[Mo@@]32P1[Mo@@]17[Mo@@]4(P83)P5691", + "composition": "Mo3P3Zr3", + "cif_symmetrized": "data_ZrMoP\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ZrMoP\n_chemical_formula_sum 'Zr3 Mo3 P3'\n_cell_volume 145.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.6 0.5 1.0\n Mo Mo1 3 0.0 0.25 0.0 1.0\n P P2 2 0.33 0.67 0.0 1.0\n P P3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrMoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMoP\n_chemical_formula_sum 'Zr3 Mo3 P3'\n_cell_volume 145.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.4 0.4 0.5 1.0\n Zr Zr4 1 0.6 0.0 0.5 1.0\n Zr Zr5 1 0.0 0.6 0.5 1.0\n Mo Mo6 1 0.0 0.25 0.0 1.0\n Mo Mo7 1 0.25 0.0 0.0 1.0\n Mo Mo8 1 0.75 0.75 0.0 1.0\n P P0 1 0.67 0.33 0.0 1.0\n P P1 1 0.33 0.67 0.0 1.0\n P P2 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 3.7\nZr 1 3.7 2 157\nMo 3 3.0 1 53 2 -47\nMo 2 3.0 1 53 4 9\nMo 1 3.0 5 101 4 -96\nP 5 2.7 6 30 2 -36\nP 4 2.7 6 30 3 36\nP 4 2.5 5 52 1 -75", + "mbid": "mb-log-kvrh-03844", + "atom_sequences": "Zr Zr Zr Mo Mo Mo P P P", + "atom_sequences_plusplus": "Zr Zr Zr Mo Mo Mo P P P 6.97 6.97 3.46 90 90 120", + "crystal_text_llm": "7.0 7.0 3.5\n90 90 120\nZr\n0.40 0.40 0.50\nZr\n0.60 0.00 0.50\nZr\n0.00 0.60 0.50\nMo\n0.00 0.25 0.00\nMo\n0.25 0.00 0.00\nMo\n0.75 0.75 0.00\nP\n0.67 0.33 0.00\nP\n0.33 0.67 0.00\nP\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Mo Mo Mo P P P 0 3 o o o 0 3 o o + 0 8 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 o o + 0 4 o o o 0 4 o o + 0 5 o o o 0 5 o o + 1 7 o - o 1 7 o - + 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 8 + o o 2 6 - o o 2 6 - o + 2 5 - o o 2 5 - o + 2 8 o + o 2 3 o o o 2 3 o o + 2 4 o + o 2 4 o + + 2 7 o o o 2 7 o o + 3 6 - o o 3 8 o o - 3 8 o o o 3 4 o o o 3 5 - - o 3 7 o o o 4 5 - - o 4 8 o o - 4 8 o o o 4 7 o - o 4 6 o o o 5 7 o o o 5 6 o o o 5 8 + + - 5 8 + + o " + }, + { + "local_env": "Pm-3m\nDy (1a) [Rh]12[Dy@]34[Rh]5[Dy@@]61[Rh@@]17[Dy@]85[Rh@@]53[Dy]39%101[Rh@@]14[Dy@@]42[Rh@@]63[Dy@@]27[Rh@@]94[Dy@]51[Rh@]8%102\nRh (1b) [Dy]12345[Dy]6789[Rh]%102[Dy]2%11%125[Rh]51[Dy]1%13%144[Rh]36[Dy]3468[Rh]87[Dy]7%159%10[Rh]9%11%133[Dy]3251[Rh]%144[Dy]68%159[Rh]%1273", + "composition": "DyRh", + "cif_symmetrized": "data_DyRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyRh\n_chemical_formula_sum 'Dy1 Rh1'\n_cell_volume 40.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_DyRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyRh\n_chemical_formula_sum 'Dy1 Rh1'\n_cell_volume 40.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy1 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Dy\nRh 1 3.0", + "mbid": "mb-log-kvrh-03847", + "atom_sequences": "Dy Rh", + "atom_sequences_plusplus": "Dy Rh 3.43 3.43 3.43 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nDy\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Dy Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pa-3\nPt (4a) [As][Pt]([As])([As])([As])([As])[As]\nAs (8c) [As][As]([Pt])[Pt].[Pt]", + "composition": "As8Pt4", + "cif_symmetrized": "data_As2Pt\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural As2Pt\n_chemical_formula_sum 'As8 Pt4'\n_cell_volume 223.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 8 0.12 0.62 0.88 1.0\n Pt Pt1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_As2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2Pt\n_chemical_formula_sum 'As8 Pt4'\n_cell_volume 223.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.38 0.38 0.38 1.0\n As As1 1 0.12 0.62 0.88 1.0\n As As2 1 0.88 0.12 0.62 1.0\n As As3 1 0.62 0.88 0.12 1.0\n As As4 1 0.62 0.62 0.62 1.0\n As As5 1 0.88 0.38 0.12 1.0\n As As6 1 0.12 0.88 0.38 1.0\n As As7 1 0.38 0.12 0.88 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n Pt Pt10 1 0.5 0.5 0.0 1.0\n Pt Pt11 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "As\nAs 1 3.7\nAs 1 3.7 2 102\nAs 1 3.7 2 102 3 -105\nAs 1 2.5 2 64 4 53\nAs 1 3.4 3 57 4 37\nAs 4 3.4 1 57 2 -37\nAs 3 3.4 1 57 2 37\nPt 1 4.0 8 104 6 112\nPt 1 2.5 3 43 8 -60\nPt 1 2.5 4 43 6 -60\nPt 1 2.5 2 43 7 -60", + "mbid": "mb-log-kvrh-03853", + "atom_sequences": "As As As As As As As As Pt Pt Pt Pt", + "atom_sequences_plusplus": "As As As As As As As As Pt Pt Pt Pt 6.06 6.06 6.06 90 90 90", + "crystal_text_llm": "6.1 6.1 6.1\n90 90 90\nAs\n0.38 0.38 0.38\nAs\n0.12 0.62 0.88\nAs\n0.88 0.12 0.62\nAs\n0.62 0.88 0.12\nAs\n0.62 0.62 0.62\nAs\n0.88 0.38 0.12\nAs\n0.12 0.88 0.38\nAs\n0.38 0.12 0.88\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.50", + "slices": "As As As As As As As As Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + " + }, + { + "local_env": "P2_13\nSi (4a) [Si]12[Ru]3456[Ru]7891[Ru]1%10%112[Si]2%1257[Ru]57%136[Si]3[Ru]3%11%12[Si]%10[Ru]6912[Si]8[Ru]76([Si]45)[Si]%133\nRu (4a) [Si]1[Ru@@]23[Si]4[Ru@@]56[Si]7[Ru@@]81[Ru@]19[Si@@]%108[Ru@@]82[Si@]23[Ru]347%10[Si@]18[Ru@@]52[Si@@]693", + "composition": "Ru4Si4", + "cif_symmetrized": "data_SiRu\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SiRu\n_chemical_formula_sum 'Si4 Ru4'\n_cell_volume 106.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.16 0.34 0.66 1.0\n Ru Ru1 4 0.13 0.13 0.13 1.0\n", + "cif_p1": "data_SiRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRu\n_chemical_formula_sum 'Si4 Ru4'\n_cell_volume 106.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.66 0.16 0.34 1.0\n Si Si1 1 0.16 0.34 0.66 1.0\n Si Si2 1 0.34 0.66 0.16 1.0\n Si Si3 1 0.84 0.84 0.84 1.0\n Ru Ru4 1 0.37 0.87 0.63 1.0\n Ru Ru5 1 0.87 0.63 0.37 1.0\n Ru Ru6 1 0.63 0.37 0.87 1.0\n Ru Ru7 1 0.13 0.13 0.13 1.0\n", + "zmatrix": "Si\nSi 1 2.9\nSi 1 2.9 2 60\nSi 2 4.1 3 69 1 77\nRu 3 2.4 4 33 2 67\nRu 1 2.4 4 33 3 67\nRu 4 2.4 2 33 1 -67\nRu 1 2.7 3 57 2 68", + "mbid": "mb-log-kvrh-03865", + "atom_sequences": "Si Si Si Si Ru Ru Ru Ru", + "atom_sequences_plusplus": "Si Si Si Si Ru Ru Ru Ru 4.74 4.74 4.74 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nSi\n0.66 0.16 0.34\nSi\n0.16 0.34 0.66\nSi\n0.34 0.66 0.16\nSi\n0.84 0.84 0.84\nRu\n0.37 0.87 0.63\nRu\n0.87 0.63 0.37\nRu\n0.63 0.37 0.87\nRu\n0.13 0.13 0.13", + "slices": "Si Si Si Si Ru Ru Ru Ru 0 7 o o o 0 7 + o o 0 2 o - o 0 2 o o o 0 4 o - o 0 6 o o - 0 6 o o o 0 1 o o o 0 1 + o o 0 3 o - - 0 3 o - o 0 5 o - o 0 5 o o o 1 7 o o o 1 7 o o + 1 3 - - o 1 3 - o o 1 5 - o o 1 6 - o o 1 6 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 2 o o + 2 7 o o o 2 7 o + o 2 5 - o o 2 5 o o o 2 3 - o - 2 3 o o - 2 6 o o - 2 4 o o - 2 4 o o o 3 6 o o o 3 6 o + o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o o + 3 7 + + + 4 5 - o o 4 5 o o o 4 7 o + o 4 7 o + + 4 6 o o o 4 6 o + o 5 6 o o - 5 6 o o o 5 7 + o o 5 7 + + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Sc]1234[Mn]5678[Mn]9%10%111[Sc]1%123[Mn]3%13%142[Sc]245[Sc]45%158[Mn]8%1669[Mn]697%1034[Sc]3%1118[Mn]1%12%149[Mn]%13256[Sc]%15%1631\nSc (4f) [Sc]12345[Mn]678[Mn]9%101[Mn]1%112[Mn]2%123[Mn]3%134[Mn]456[Mn]56%148[Sc]8%1579[Mn]79%101[Sc]1%10%112[Mn]2%11%123[Sc]3%1345[Mn]456%15[Mn]6871[Sc]%14924[Mn]%10%11356\nMn (6h) [Mn]12345[Sc]678[Sc]9%10%112[Sc]2%121[Mn]1%13%143[Mn]3%1546[Mn]46%16591[Mn]158%10[Sc]873[Mn]3%14%156[Sc]62%13[Mn]%11%1241[Sc]%165836", + "composition": "Mn8Sc4", + "cif_symmetrized": "data_ScMn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScMn2\n_chemical_formula_sum 'Sc4 Mn8'\n_cell_volume 167.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.06 1.0\n Mn Mn1 6 0.17 0.34 0.75 1.0\n Mn Mn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScMn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMn2\n_chemical_formula_sum 'Sc4 Mn8'\n_cell_volume 167.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.06 1.0\n Sc Sc1 1 0.67 0.33 0.56 1.0\n Sc Sc2 1 0.67 0.33 0.94 1.0\n Sc Sc3 1 0.33 0.67 0.44 1.0\n Mn Mn4 1 0.0 0.0 0.0 1.0\n Mn Mn5 1 0.0 0.0 0.5 1.0\n Mn Mn6 1 0.83 0.66 0.25 1.0\n Mn Mn7 1 0.17 0.83 0.75 1.0\n Mn Mn8 1 0.66 0.83 0.75 1.0\n Mn Mn9 1 0.34 0.17 0.25 1.0\n Mn Mn10 1 0.83 0.17 0.25 1.0\n Mn Mn11 1 0.17 0.34 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 4.9\nSc 2 3.0 1 145\nSc 2 3.0 1 35 3 0\nMn 1 2.9 4 100 2 60\nMn 4 2.9 2 58 5 57\nMn 2 2.9 1 31 4 -127\nMn 4 2.9 6 95 2 -98\nMn 8 2.4 4 65 3 33\nMn 7 2.4 5 30 6 23\nMn 7 2.4 10 60 2 75\nMn 8 2.4 9 60 6 30", + "mbid": "mb-log-kvrh-03867", + "atom_sequences": "Sc Sc Sc Sc Mn Mn Mn Mn Mn Mn Mn Mn", + "atom_sequences_plusplus": "Sc Sc Sc Sc Mn Mn Mn Mn Mn Mn Mn Mn 4.9 4.9 8.05 90 90 120", + "crystal_text_llm": "4.9 4.9 8.0\n90 90 119\nSc\n0.33 0.67 0.06\nSc\n0.67 0.33 0.56\nSc\n0.67 0.33 0.94\nSc\n0.33 0.67 0.44\nMn\n0.00 0.00 0.00\nMn\n0.00 0.00 0.50\nMn\n0.83 0.66 0.25\nMn\n0.17 0.83 0.75\nMn\n0.66 0.83 0.75\nMn\n0.34 0.17 0.25\nMn\n0.83 0.17 0.25\nMn\n0.17 0.34 0.75", + "slices": "Sc Sc Sc Sc Mn Mn Mn Mn Mn Mn Mn Mn 0 2 - o - 0 2 o o - 0 2 o + - 0 10 - o o 0 10 o + o 0 6 - o o 0 6 o o o 0 4 o + o 0 4 o o o 0 4 + + o 0 7 o o - 0 9 o + o 0 9 o o o 0 11 o o - 0 8 o o - 0 3 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 7 o - o 1 7 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 o - o 1 10 o o o 1 6 o o o 1 2 o o o 2 7 o - o 2 7 + o o 2 9 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 11 o o o 2 11 + o o 2 8 o o o 2 8 o - o 2 10 o o + 2 6 o o + 3 10 - o o 3 10 o + o 3 6 - o o 3 6 o o o 3 9 o + o 3 9 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o o 3 11 o o o 3 8 o o o 4 8 - - - 4 10 - o o 4 7 o - - 4 6 - - o 4 11 o o - 4 9 o o o 5 8 - - o 5 10 - o o 5 6 - - o 5 7 o - o 5 9 o o o 5 11 o o o 6 9 o o o 6 9 + + o 6 10 o + o 6 10 o o o 7 11 o + o 7 11 o o o 7 8 - o o 7 8 o o o 8 11 o o o 8 11 + + o 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Cmcm\nRh (2c) [Ca]1[Sn]2[Ca][Sn]1[Rh]132([Sn][Sn]1)[Sn]1[Sn]3[Ca]1\nCa (2c) [Sn][Rh@]1([Sn][Ca][Rh]23([Sn][Sn]3)[Sn][Sn]2)[Sn]2[Sn]1[Rh]2([Sn])[Sn]\nSn (4f) [Sn]1[Ca][Rh@]23[Sn]4[Rh@@]5([Ca]1)[Sn@]34[Rh]134[Sn@]2([Ca]3)[Ca][Sn@@]51[Ca]4", + "composition": "Ca2Rh2Sn4", + "cif_symmetrized": "data_CaSn2Rh\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.37\n_cell_length_b 10.94\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaSn2Rh\n_chemical_formula_sum 'Ca4 Sn8 Rh4'\n_cell_volume 365.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.07 0.75 1.0\n Sn Sn1 8 0.0 0.36 0.55 1.0\n Rh Rh2 4 0.0 0.21 0.25 1.0\n", + "cif_p1": "data_CaSn2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 5.89\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSn2Rh\n_chemical_formula_sum 'Ca2 Sn4 Rh2'\n_cell_volume 182.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.07 0.13 0.75 1.0\n Ca Ca1 1 0.93 0.87 0.25 1.0\n Sn Sn4 1 0.36 0.71 0.95 1.0\n Sn Sn5 1 0.64 0.29 0.05 1.0\n Sn Sn6 1 0.64 0.29 0.45 1.0\n Sn Sn7 1 0.36 0.71 0.55 1.0\n Rh Rh2 1 0.79 0.58 0.75 1.0\n Rh Rh3 1 0.21 0.42 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 6.0\nSn 1 3.5 2 71\nSn 2 3.5 1 71 3 -180\nSn 4 3.1 1 24 2 60\nSn 3 3.1 5 40 2 38\nRh 5 2.8 3 26 6 118\nRh 6 2.8 4 26 5 -118", + "mbid": "mb-log-kvrh-03880", + "atom_sequences": "Ca Ca Sn Sn Sn Sn Rh Rh", + "atom_sequences_plusplus": "Ca Ca Sn Sn Sn Sn Rh Rh 4.37 5.89 7.63 90 90 111", + "crystal_text_llm": "4.4 5.9 7.6\n90 90 111\nCa\n0.07 0.13 0.75\nCa\n0.93 0.87 0.25\nSn\n0.36 0.71 0.95\nSn\n0.64 0.29 0.05\nSn\n0.64 0.29 0.45\nSn\n0.36 0.71 0.55\nRh\n0.79 0.58 0.75\nRh\n0.21 0.42 0.25", + "slices": "Ca Ca Sn Sn Sn Sn Rh Rh 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - o o 0 4 o o o 0 3 - o + 0 3 o o + 0 6 - o o 0 6 - - o 0 6 o o o 1 2 o o - 1 2 + o - 1 7 o o o 1 7 + + o 1 7 + o o 1 5 o o o 1 5 + o o 1 3 o + o 1 3 o o o 1 3 + + o 1 4 o + o 1 4 o o o 1 4 + + o 2 6 - o o 2 6 o o o 2 7 o o + 2 3 - o + 2 3 o o + 2 3 o + + 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 5 + o o 4 6 o o o 5 7 o o o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "P2_1/c\nAl (2a) [Al][Co]123[Al][Al@@]43[Al]3562[Al]1[Al][Al@]15[Co]6([Al]3[Al]4)([Al]1)[Al]\nAl (4e) [Al]1[Al][Al@@]23[Al]4561[Al][Co@@]15[Al@@]6([Al][Co@@]24[Al]3)[Al]1\nAl (4e) [Al]1[Al][Al]2[Al@]34[Al]1[Al@@]15[Al]6784[Co]423[Al]16([Co]157[Al]8[Al]1)[Al]4\nAl (4e) [Al]1[Al][Co@@]23[Al]4567[Al]1[Al@@]18[Al@]34[Al]2[Al]8[Co]27([Al]1)[Al]5[Al]62\nCo (4e) [Al]1[Co]2345[Al@@]61[Al]15([Al]2)[Al@]26[Al]4[Al@@]42[Al]3[Al]14\nAl (4e) [Al][Al][Co]123[Al][Al@@]45[Al]673([Al]2)[Al@]2([Al]1)[Co]57([Al]46)[Al]2[Al]", + "composition": "Al18Co4", + "cif_symmetrized": "data_Al9Co2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.2\n_cell_length_b 6.28\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Al9Co2\n_chemical_formula_sum 'Al18 Co4'\n_cell_volume 331.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.09 0.21 0.73 1.0\n Al Al1 4 0.22 0.61 0.04 1.0\n Al Al2 4 0.39 0.19 1.0 1.0\n Al Al3 4 0.41 0.53 0.77 1.0\n Al Al4 2 0.0 0.0 0.0 1.0\n Co Co5 4 0.26 0.62 0.33 1.0\n", + "cif_p1": "data_Al9Co2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.28\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al9Co2\n_chemical_formula_sum 'Al18 Co4'\n_cell_volume 331.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n Al Al2 1 0.59 0.03 0.73 1.0\n Al Al3 1 0.41 0.53 0.77 1.0\n Al Al4 1 0.41 0.97 0.27 1.0\n Al Al5 1 0.59 0.47 0.23 1.0\n Al Al6 1 0.91 0.71 0.77 1.0\n Al Al7 1 0.09 0.21 0.73 1.0\n Al Al8 1 0.09 0.29 0.23 1.0\n Al Al9 1 0.91 0.79 0.27 1.0\n Al Al10 1 0.61 0.81 0.0 1.0\n Al Al11 1 0.39 0.31 0.5 1.0\n Al Al12 1 0.39 0.19 1.0 1.0\n Al Al13 1 0.61 0.69 0.5 1.0\n Al Al14 1 0.78 0.39 0.96 1.0\n Al Al15 1 0.22 0.89 0.54 1.0\n Al Al16 1 0.22 0.61 0.04 1.0\n Al Al17 1 0.78 0.11 0.46 1.0\n Co Co18 1 0.74 0.38 0.67 1.0\n Co Co19 1 0.26 0.88 0.83 1.0\n Co Co20 1 0.26 0.62 0.33 1.0\n Co Co21 1 0.74 0.12 0.17 1.0\n", + "zmatrix": "Al\nAl 1 5.3\nAl 2 5.0 1 86\nAl 2 3.3 3 42 1 -155\nAl 2 4.4 4 81 1 -83\nAl 5 3.4 2 69 4 78\nAl 4 3.3 3 89 6 -74\nAl 2 2.7 4 56 3 49\nAl 1 2.7 2 14 6 -11\nAl 6 2.8 5 64 7 -61\nAl 10 2.8 5 55 6 72\nAl 2 2.7 4 53 9 8\nAl 8 2.8 3 55 4 -72\nAl 6 2.7 12 59 7 -27\nAl 7 2.7 13 23 4 -178\nAl 5 2.8 2 37 14 -76\nAl 9 2.7 11 23 6 178\nAl 3 2.8 12 59 6 -11\nCo 3 2.4 7 17 15 175\nCo 4 2.4 16 51 14 131\nCo 2 2.4 5 23 9 26\nCo 6 2.4 18 51 12 -131", + "mbid": "mb-log-kvrh-03881", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Co Co Co Co", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Co Co Co Co 6.2 6.28 8.56 90 94 90", + "crystal_text_llm": "6.2 6.3 8.6\n90 94 90\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.59 0.03 0.73\nAl\n0.41 0.53 0.77\nAl\n0.41 0.97 0.27\nAl\n0.59 0.47 0.23\nAl\n0.91 0.71 0.77\nAl\n0.09 0.21 0.73\nAl\n0.09 0.29 0.23\nAl\n0.91 0.79 0.27\nAl\n0.61 0.81 0.00\nAl\n0.39 0.31 0.50\nAl\n0.39 0.19 1.00\nAl\n0.61 0.69 0.50\nAl\n0.78 0.39 0.96\nAl\n0.22 0.89 0.54\nAl\n0.22 0.61 0.04\nAl\n0.78 0.11 0.46\nCo\n0.74 0.38 0.67\nCo\n0.26 0.88 0.83\nCo\n0.26 0.62 0.33\nCo\n0.74 0.12 0.17", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Co Co Co Co 0 6 - - - 0 10 - - o 0 9 - - o 0 14 - o - 0 21 - o o 0 19 o - - 0 16 o - o 0 12 o o - 0 7 o o - 0 8 o o o 1 17 - o o 1 18 - o o 1 9 - o o 1 13 - o o 1 6 - o o 1 11 o o o 1 8 o o o 1 7 o o o 1 20 o o o 1 15 o o o 2 15 o - o 2 19 o - o 2 11 o o o 2 12 o o o 2 13 o - o 2 10 o - + 2 6 o - o 2 18 o o o 2 17 o o o 2 14 o o o 3 11 o o o 3 7 o o o 3 12 o o o 3 15 o o o 3 16 o o + 3 19 o o o 3 18 o o o 3 14 o o o 3 13 o o o 3 10 o o + 4 16 o o o 4 20 o o o 4 15 o o o 4 8 o + o 4 12 o + - 4 11 o + o 4 10 o o o 4 13 o o o 4 21 o + o 4 17 o + o 5 12 o o - 5 11 o o o 5 16 o o o 5 20 o o o 5 21 o o o 5 14 o o - 5 17 o o o 5 10 o o o 5 13 o o o 5 9 o o o 6 18 o o o 6 13 o o o 6 14 o o o 6 10 o o + 6 16 + o + 6 15 + o o 6 19 + o o 7 17 - o o 7 18 - o o 7 14 - o o 7 15 o - o 7 12 o o o 7 19 o - o 7 11 o o o 8 21 - o o 8 17 - o o 8 14 - o - 8 12 o o - 8 16 o o o 8 20 o o o 8 11 o o o 9 13 o o o 9 21 o + o 9 10 o o o 9 17 o + o 9 16 + o o 9 20 + o o 9 15 + o o 10 16 o o o 10 19 o o - 10 12 o + - 10 14 o o - 10 21 o + o 11 15 o - o 11 20 o o o 11 17 o o o 11 13 o o o 11 18 o o o 12 19 o - o 12 16 o o + 12 21 o o + 12 14 o o o 13 20 o o o 13 15 o o o 13 18 o o o 13 17 o + o 14 18 o o o 14 21 o o + 14 16 + o + 15 17 - + o 15 20 o o o 15 19 o o o 16 19 o o - 16 20 o o o 17 21 o o o 17 18 o o o " + }, + { + "local_env": "R-3\nPd (1a) F[Pd](F)(F)(F)(F)F\nZn (1b) F[Zn](F)(F)(F)(F)F\nF (6f) F[Pd].[Zn]", + "composition": "F6PdZn", + "cif_symmetrized": "data_ZnPdF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 13.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural ZnPdF6\n_chemical_formula_sum 'Zn3 Pd3 F18'\n_cell_volume 312.77\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 -0.0 0.0 0.5 1.0\n Pd Pd1 3 0.0 0.0 0.0 1.0\n F F2 18 0.01 0.64 0.75 1.0\n", + "cif_p1": "data_ZnPdF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 55.67\n_cell_angle_beta 55.67\n_cell_angle_gamma 55.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPdF6\n_chemical_formula_sum 'Zn1 Pd1 F6'\n_cell_volume 104.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.1 0.76 1.0\n F F1 1 0.1 0.76 0.38 1.0\n F F2 1 0.24 0.62 0.9 1.0\n F F3 1 0.9 0.24 0.62 1.0\n F F4 1 0.62 0.9 0.24 1.0\n F F5 1 0.76 0.38 0.1 1.0\n", + "zmatrix": "Zn\nPd 1 6.9\nF 1 2.0 2 55\nF 1 2.0 3 91 2 45\nF 1 2.0 4 89 3 -89\nF 1 2.0 3 89 5 91\nF 1 2.0 4 89 5 -91\nF 1 2.0 6 89 7 89", + "mbid": "mb-log-kvrh-03887", + "atom_sequences": "Zn Pd F F F F F F", + "atom_sequences_plusplus": "Zn Pd F F F F F F 5.47 5.47 5.47 55 55 55", + "crystal_text_llm": "5.5 5.5 5.5\n55 55 55\nZn\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.38 0.10 0.76\nF\n0.10 0.76 0.38\nF\n0.24 0.62 0.90\nF\n0.90 0.24 0.62\nF\n0.62 0.90 0.24\nF\n0.76 0.38 0.10", + "slices": "Zn Pd F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "P-62m\nTl (1a) [Y][Mg][Mg][Mg][Tl]1[Mg][Mg]1.[Mg].[Y].[Y]\nTl (2d) [Y]1[Y][Y]1[Mg][Tl]1[Mg][Y]2[Y]([Mg]1)[Y]2\nY (3f) [Mg][Tl]1[Mg][Tl]2[Y]31[Tl]1[Mg][Tl]([Mg]2)[Mg][Tl]3[Mg]1.[Y][Y].[Y][Y]\nMg (3g) [Y]1[Y][Y]2[Tl]3[Mg][Tl]([Mg]3)[Y]3[Tl]2[Mg][Tl]1[Y][Y]3", + "composition": "Mg3Tl3Y3", + "cif_symmetrized": "data_YMgTl\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YMgTl\n_chemical_formula_sum 'Y3 Mg3 Tl3'\n_cell_volume 232.54\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.57 0.0 1.0\n Mg Mg1 3 0.0 0.24 0.5 1.0\n Tl Tl2 2 0.33 0.67 0.5 1.0\n Tl Tl3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YMgTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgTl\n_chemical_formula_sum 'Y3 Mg3 Tl3'\n_cell_volume 232.54\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.43 0.43 0.0 1.0\n Y Y4 1 0.57 0.0 0.0 1.0\n Y Y5 1 0.0 0.57 0.0 1.0\n Mg Mg0 1 0.0 0.24 0.5 1.0\n Mg Mg1 1 0.76 0.76 0.5 1.0\n Mg Mg2 1 0.24 0.0 0.5 1.0\n Tl Tl6 1 0.67 0.33 0.5 1.0\n Tl Tl7 1 0.0 0.0 0.0 1.0\n Tl Tl8 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.9\nY 1 3.9 2 147\nMg 3 3.4 1 60 2 53\nMg 1 3.4 4 91 2 -103\nMg 4 3.2 2 26 1 -155\nTl 5 2.9 6 30 1 -108\nTl 4 3.0 6 58 1 67\nTl 5 2.9 4 30 1 108", + "mbid": "mb-log-kvrh-03893", + "atom_sequences": "Y Y Y Mg Mg Mg Tl Tl Tl", + "atom_sequences_plusplus": "Y Y Y Mg Mg Mg Tl Tl Tl 7.58 7.58 4.68 90 90 120", + "crystal_text_llm": "7.6 7.6 4.7\n90 90 119\nY\n0.43 0.43 0.00\nY\n0.57 0.00 0.00\nY\n0.00 0.57 0.00\nMg\n0.00 0.24 0.50\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nTl\n0.67 0.33 0.50\nTl\n0.00 0.00 0.00\nTl\n0.33 0.67 0.50", + "slices": "Y Y Y Mg Mg Mg Tl Tl Tl 0 3 o o - 0 3 o o o 0 7 o o o 0 8 o o - 0 8 o o o 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 6 o o - 0 6 o o o 0 5 o o - 0 5 o o o 0 4 o o - 0 4 o o o 1 8 o - - 1 8 o - o 1 2 o - o 1 2 + o o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 4 o - - 1 4 o - o 1 3 + o - 1 3 + o o 1 7 + o o 2 6 - o - 2 6 - o o 2 4 - o - 2 4 - o o 2 7 o + o 2 3 o o - 2 3 o o o 2 5 o + - 2 5 o + o 2 8 o o - 2 8 o o o 3 6 - o o 3 7 o o o 3 7 o o + 3 5 o o o 3 4 - - o 3 8 o o o 4 8 o o o 4 6 o o o 4 7 + + o 4 7 + + + 4 5 + + o 5 7 o o o 5 7 o o + 5 8 o - o 5 6 o o o " + }, + { + "local_env": "Fmmm\nPt (1a) [S][Pt]([S])([S])[S]\nPt (2e) [S][Pt]([S])([S])[S]\nCs (2i) [Cs][S@]1[Pt]S[Pt]S[Pt]S[Pt]S[Pt]S[Pt]1[Cs].[S][Cs].[S][Cs]\nS (4m) [Pt][S]([Pt])[Pt]", + "composition": "Cs2Pt3S4", + "cif_symmetrized": "data_Cs2Pt3S4\n_symmetry_space_group_name_H-M Fmmm\n_cell_length_a 6.54\n_cell_length_b 11.09\n_cell_length_c 14.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 69\n_chemical_formula_structural Cs2Pt3S4\n_chemical_formula_sum 'Cs8 Pt12 S16'\n_cell_volume 1032.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y, -z+1/2'\n 14 '-x+1/2, y, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, -z'\n 19 '-x+1/2, -y+1/2, z'\n 20 'x+1/2, y+1/2, -z'\n 21 'x+1/2, -y+1/2, -z'\n 22 '-x+1/2, y+1/2, z'\n 23 '-x+1/2, y+1/2, -z'\n 24 'x+1/2, -y+1/2, z'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, -z+1/2'\n 27 '-x, -y+1/2, z+1/2'\n 28 'x, y+1/2, -z+1/2'\n 29 'x, -y+1/2, -z+1/2'\n 30 '-x, y+1/2, z+1/2'\n 31 '-x, y+1/2, -z+1/2'\n 32 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.0 0.0 0.35 1.0\n Pt Pt1 8 0.25 0.25 0.0 1.0\n Pt Pt2 4 0.0 0.0 0.0 1.0\n S S3 16 0.0 0.17 0.1 1.0\n", + "cif_p1": "data_Cs2Pt3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44\n_cell_length_b 6.44\n_cell_length_c 7.83\n_cell_angle_alpha 102.24\n_cell_angle_beta 102.24\n_cell_angle_gamma 118.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Pt3S4\n_chemical_formula_sum 'Cs2 Pt3 S4'\n_cell_volume 258.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.65 0.65 0.31 1.0\n Cs Cs5 1 0.35 0.35 0.69 1.0\n Pt Pt6 1 0.5 0.0 0.0 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.0 0.5 0.0 1.0\n S S0 1 0.73 0.07 0.79 1.0\n S S1 1 0.07 0.73 0.79 1.0\n S S2 1 0.27 0.93 0.21 1.0\n S S3 1 0.93 0.27 0.21 1.0\n", + "zmatrix": "Cs\nCs 1 4.3\nPt 1 3.9 2 92\nPt 3 3.2 1 66 2 66\nPt 4 3.2 1 65 3 -144\nS 2 3.7 3 72 1 -124\nS 2 3.7 5 72 1 124\nS 5 2.4 1 69 4 165\nS 3 2.4 1 69 4 -165", + "mbid": "mb-log-kvrh-03894", + "atom_sequences": "Cs Cs Pt Pt Pt S S S S", + "atom_sequences_plusplus": "Cs Cs Pt Pt Pt S S S S 6.44 6.44 7.83 102 102 118", + "crystal_text_llm": "6.4 6.4 7.8\n102 102 118\nCs\n0.65 0.65 0.31\nCs\n0.35 0.35 0.69\nPt\n0.50 0.00 0.00\nPt\n0.00 0.00 0.00\nPt\n0.00 0.50 0.00\nS\n0.73 0.07 0.79\nS\n0.07 0.73 0.79\nS\n0.27 0.93 0.21\nS\n0.93 0.27 0.21", + "slices": "Cs Cs Pt Pt Pt S S S S 0 4 o o o 0 4 + o o 0 3 o o o 0 3 + + o 0 1 o o - 0 1 o o o 0 1 + + o 0 8 - o o 0 8 o + o 0 8 o o o 0 2 o + o 0 2 o o o 0 7 o o o 0 7 o - o 0 7 + o o 0 5 o + o 0 6 + o o 1 8 - o o 1 3 o o + 1 3 + + + 1 5 - o o 1 5 o + o 1 5 o o o 1 2 o + + 1 2 o o + 1 4 o o + 1 4 + o + 1 6 o o o 1 6 o - o 1 6 + o o 1 7 o - o 2 6 o - - 2 7 o - o 2 5 o o - 2 8 o o o 3 5 - o - 3 8 - o o 3 6 o - - 3 7 o - o 4 5 - o - 4 6 o o - 4 8 - o o 4 7 o o o " + }, + { + "local_env": "P2_13\nNi (4a) [As][Ni]([Se])([Se])([Se])([As])[As]\nAs (4a) [Ni][As]([Ni])[Ni].[Se]\nSe (4a) [Ni][Se][Ni].[Ni].[As]", + "composition": "As4Ni4Se4", + "cif_symmetrized": "data_NiAsSe\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural NiAsSe\n_chemical_formula_sum 'Ni4 As4 Se4'\n_cell_volume 202.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.0 0.0 1.0\n As As1 4 0.12 0.88 0.38 1.0\n Se Se2 4 0.12 0.62 0.88 1.0\n", + "cif_p1": "data_NiAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAsSe\n_chemical_formula_sum 'Ni4 As4 Se4'\n_cell_volume 202.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 1.0 0.5 1.0\n Ni Ni2 1 0.5 0.5 1.0 1.0\n Ni Ni3 1 1.0 0.5 0.5 1.0\n As As4 1 0.62 0.62 0.62 1.0\n As As5 1 0.88 0.38 0.12 1.0\n As As6 1 0.12 0.88 0.38 1.0\n As As7 1 0.38 0.12 0.88 1.0\n Se Se8 1 0.38 0.38 0.38 1.0\n Se Se9 1 0.12 0.62 0.88 1.0\n Se Se10 1 0.88 0.12 0.62 1.0\n Se Se11 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Ni\nNi 1 7.1\nNi 2 4.1 1 73\nNi 2 4.1 3 60 1 -80\nAs 2 2.4 3 32 4 20\nAs 4 2.4 5 96 2 -82\nAs 2 2.4 5 96 3 -82\nAs 3 2.4 5 96 4 -82\nSe 5 2.5 8 62 6 51\nSe 3 2.5 8 85 5 85\nSe 4 2.5 6 85 5 85\nSe 2 2.5 7 85 5 85", + "mbid": "mb-log-kvrh-03895", + "atom_sequences": "Ni Ni Ni Ni As As As As Se Se Se Se", + "atom_sequences_plusplus": "Ni Ni Ni Ni As As As As Se Se Se Se 5.87 5.87 5.87 90 90 90", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 90\nNi\n0.00 0.00 0.00\nNi\n0.50 1.00 0.50\nNi\n0.50 0.50 1.00\nNi\n1.00 0.50 0.50\nAs\n0.62 0.62 0.62\nAs\n0.88 0.38 0.12\nAs\n0.12 0.88 0.38\nAs\n0.38 0.12 0.88\nSe\n0.38 0.38 0.38\nSe\n0.12 0.62 0.88\nSe\n0.88 0.12 0.62\nSe\n0.62 0.88 0.12", + "slices": "Ni Ni Ni Ni As As As As Se Se Se Se 0 11 - - o 0 10 - o - 0 5 - o o 0 9 o - - 0 6 o - o 0 7 o o - 1 6 o o o 1 8 o + o 1 7 o + o 1 11 o o o 1 4 o o o 1 10 o + o 2 7 o o o 2 8 o o + 2 9 o o o 2 5 o o + 2 4 o o o 2 11 o o + 3 5 o o o 3 10 o o o 3 4 o o o 3 8 + o o 3 6 + o o 3 9 + o o 4 8 o o o 5 9 + o - 6 10 - + o 7 11 o - + " + }, + { + "local_env": "Pbam\nAl (2a) [Pd]1[Pd@]23[Pd]4[Pd@@]51[Al]1634[Pd@@]32[Pd][Pd@@]51[Pd]63\nPd (2c) [Al]12[Pd@]34[Pd@]56[Pd@@]71[Al@]18[Pd]9%10%112[Al@@]35[Pd@@]23[Al@]49[Pd@@]13[Pd@]8([Al@]67%10)[Al]%112\nPd (4g) [Al]12[Pd@@]34[Al@]56[Pd]784[Pd@]41[Al@@]19[Pd]%10%1127[Al@@]23[Pd]31%11[Pd@]62[Pd@]15[Al]84%10[Pd@@]931\nPd (4h) [Al]12[Pd@@]34[Pd@]56[Al]784[Pd@@]41[Pd@@]17[Al]795[Pd]5%106[Al@]63[Pd@]32[Al@@]24[Pd]87%106[Al@@]53[Pd@]192\nAl (4h) [Pd]12[Pd]3[Pd@@]45[Al]6789[Pd@]%101[Pd@]1%11[Pd@]37[Pd]59%11[Pd@@]34[Pd@]26[Pd]8%1013", + "composition": "Al6Pd10", + "cif_symmetrized": "data_Al3Pd5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.45\n_cell_length_b 10.65\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Al3Pd5\n_chemical_formula_sum 'Al6 Pd10'\n_cell_volume 236.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.16 0.36 0.5 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n Pd Pd2 4 0.1 0.77 0.0 1.0\n Pd Pd3 4 0.19 0.11 0.5 1.0\n Pd Pd4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Al3Pd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 5.45\n_cell_length_c 10.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3Pd5\n_chemical_formula_sum 'Al6 Pd10'\n_cell_volume 236.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n Al Al2 1 0.5 0.16 0.36 1.0\n Al Al3 1 0.5 0.84 0.64 1.0\n Al Al4 1 0.5 0.66 0.14 1.0\n Al Al5 1 0.5 0.34 0.86 1.0\n Pd Pd6 1 0.5 0.19 0.11 1.0\n Pd Pd7 1 0.5 0.81 0.89 1.0\n Pd Pd8 1 0.5 0.69 0.39 1.0\n Pd Pd9 1 0.5 0.31 0.61 1.0\n Pd Pd10 1 0.0 0.0 0.5 1.0\n Pd Pd11 1 0.0 0.5 0.0 1.0\n Pd Pd12 1 0.0 0.9 0.23 1.0\n Pd Pd13 1 0.0 0.1 0.77 1.0\n Pd Pd14 1 0.0 0.4 0.27 1.0\n Pd Pd15 1 0.0 0.6 0.73 1.0\n", + "zmatrix": "Al\nAl 1 6.0\nAl 2 3.1 1 46\nAl 2 3.1 3 99 1 -146\nAl 3 3.5 2 82 1 63\nAl 4 3.5 2 82 3 -83\nPd 1 2.5 5 32 3 -48\nPd 6 2.6 4 49 2 -139\nPd 2 2.5 5 34 4 -11\nPd 2 2.5 6 34 3 -11\nPd 3 2.7 2 55 10 83\nPd 5 2.7 1 36 7 166\nPd 5 2.6 9 67 12 53\nPd 6 2.6 11 34 10 168\nPd 2 2.5 3 53 13 38\nPd 2 2.5 4 53 14 38", + "mbid": "mb-log-kvrh-03909", + "atom_sequences": "Al Al Al Al Al Al Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Al Al Al Al Al Al Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 4.07 5.45 10.65 90 90 90", + "crystal_text_llm": "4.1 5.4 10.7\n90 90 90\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.16 0.36\nAl\n0.50 0.84 0.64\nAl\n0.50 0.66 0.14\nAl\n0.50 0.34 0.86\nPd\n0.50 0.19 0.11\nPd\n0.50 0.81 0.89\nPd\n0.50 0.69 0.39\nPd\n0.50 0.31 0.61\nPd\n0.00 0.00 0.50\nPd\n0.00 0.50 0.00\nPd\n0.00 0.90 0.23\nPd\n0.00 0.10 0.77\nPd\n0.00 0.40 0.27\nPd\n0.00 0.60 0.73", + "slices": "Al Al Al Al Al Al Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 7 - - - 0 7 o - - 0 6 - o o 0 6 o o o 0 12 o - o 0 11 o - o 0 11 o o o 0 13 o o - 0 4 o - o 0 4 - - o 0 5 o o - 0 5 - o - 1 9 - o o 1 9 o o o 1 8 - o o 1 8 o o o 1 14 o o o 1 10 o o o 1 10 o + o 1 15 o o o 1 2 o o o 1 2 - o o 1 3 o o o 1 3 - o o 2 12 o - o 2 12 + - o 2 10 o o o 2 10 + o o 2 14 o o o 2 14 + o o 2 8 o - o 2 8 o o o 2 6 o o o 2 9 o o o 3 15 o o o 3 15 + o o 3 10 o + o 3 10 + + o 3 13 o + o 3 13 + + o 3 9 o o o 3 9 o + o 3 8 o o o 3 7 o o o 4 11 o o o 4 11 + o o 4 14 o o o 4 14 + o o 4 12 o o o 4 12 + o o 4 6 o o o 4 6 o + o 4 7 o o - 4 8 o o o 5 13 o o o 5 13 + o o 5 15 o o o 5 15 + o o 5 11 o o + 5 11 + o + 5 9 o o o 5 6 o o + 5 7 o - o 5 7 o o o 6 12 o - o 6 12 + - o 6 11 o o o 6 11 + o o 6 14 o o o 6 14 + o o 6 7 o - - 7 15 o o o 7 15 + o o 7 11 o o + 7 11 + o + 7 13 o + o 7 13 + + o 8 14 o o o 8 14 + o o 8 12 o o o 8 12 + o o 8 10 o + o 8 10 + + o 8 9 o o o 9 10 o o o 9 10 + o o 9 13 o o o 9 13 + o o 9 15 o o o 9 15 + o o 10 12 o - o 10 13 o o o 11 14 o o o 11 15 o o - 12 14 o o o 12 14 o + o 13 15 o - o 13 15 o o o " + }, + { + "local_env": "I-42d\nCu (2a) [Se][Cu]([Se])([Se])[Se]\nTl (2b) [Se][Tl]([Se])[Se].[Se]\nSe (4d) [Cu][Se][Cu].[Tl].[Tl]", + "composition": "Cu2Se4Tl2", + "cif_symmetrized": "data_TlCuSe2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural TlCuSe2\n_chemical_formula_sum 'Tl4 Cu4 Se8'\n_cell_volume 425.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 4 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n Se Se2 8 0.2 0.75 0.12 1.0\n", + "cif_p1": "data_TlCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 7.33\n_cell_angle_alpha 113.96\n_cell_angle_beta 113.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuSe2\n_chemical_formula_sum 'Tl2 Cu2 Se4'\n_cell_volume 212.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl6 1 0.5 0.5 0.0 1.0\n Tl Tl7 1 0.75 0.25 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Se Se2 1 0.33 0.38 0.25 1.0\n Se Se3 1 0.92 0.88 0.25 1.0\n Se Se4 1 0.12 0.67 0.75 1.0\n Se Se5 1 0.62 0.08 0.75 1.0\n", + "zmatrix": "Tl\nTl 1 4.2\nCu 1 4.2 2 60\nCu 2 4.2 1 60 3 -71\nSe 4 2.4 3 30 2 35\nSe 1 2.8 5 114 2 -57\nSe 4 2.4 5 112 2 -68\nSe 2 2.8 5 107 7 39", + "mbid": "mb-log-kvrh-03919", + "atom_sequences": "Tl Tl Cu Cu Se Se Se Se", + "atom_sequences_plusplus": "Tl Tl Cu Cu Se Se Se Se 5.95 5.95 7.33 113 113 90", + "crystal_text_llm": "6.0 6.0 7.3\n113 113 89\nTl\n0.50 0.50 0.00\nTl\n0.75 0.25 0.50\nCu\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nSe\n0.33 0.38 0.25\nSe\n0.92 0.88 0.25\nSe\n0.12 0.67 0.75\nSe\n0.62 0.08 0.75", + "slices": "Tl Tl Cu Cu Se Se Se Se 0 4 o o o 0 6 o o - 0 7 o o - 0 5 o o o 1 7 o o o 1 4 o o o 1 5 o - o 1 6 + o o 2 5 - - o 2 7 - o - 2 6 o - - 2 4 o o o 3 6 o o o 3 5 - o o 3 4 o o o 3 7 o + o " + }, + { + "local_env": "Pm-3m\nU (1a) [Ir@]123[Ir@]45[Ir@]63[Ir]378[Ir@@]92[Ir@]21[Ir@]14[Ir]4%105[Ir]567[U]6784[Ir]421[Ir]396[Ir]%10574\nIr (3c) [U]12345[Ir@@]67[Ir]892[Ir]2%10%114[Ir]4%121[Ir]132[U]256%10[Ir@]37[Ir@@]59[U]68%12[Ir@]74[Ir]%1112[U]3567", + "composition": "Ir3U", + "cif_symmetrized": "data_UIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural UIr3\n_chemical_formula_sum 'U1 Ir3'\n_cell_volume 66.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_UIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UIr3\n_chemical_formula_sum 'U1 Ir3'\n_cell_volume 66.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.0 0.0 0.0 1.0\n Ir Ir0 1 0.0 0.5 0.5 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "U\nIr 1 2.9\nIr 2 2.9 1 60\nIr 3 2.9 1 60 2 71", + "mbid": "mb-log-kvrh-03924", + "atom_sequences": "U Ir Ir Ir", + "atom_sequences_plusplus": "U Ir Ir Ir 4.05 4.05 4.05 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nU\n0.00 0.00 0.00\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50", + "slices": "U Ir Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Fddd\nSn (4f) [Sn][Nb]1234[Sn][Sn][Nb]567([Sn@]84[Nb]493([Sn]1)[Sn]2[Sn][Nb]58([Sn]9)([Sn]6[Sn]4)[Sn]7)[Sn]\nNb (4g) [Sn][Nb]12([Sn])[Sn][Nb]342([Sn]1)[Sn][Nb]4([Sn]3)([Sn])[Sn]\nSn (4g) [Sn][Nb]1234[Sn][Nb]567([Sn]83[Nb]4([Sn]1)([Sn]2)([Sn])[Sn][Nb]58([Sn]6)([Sn]7)[Sn])[Sn].[Sn]", + "composition": "Nb4Sn8", + "cif_symmetrized": "data_NbSn2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.73\n_cell_length_b 9.94\n_cell_length_c 19.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural NbSn2\n_chemical_formula_sum 'Nb16 Sn32'\n_cell_volume 1099.41\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 16 0.0 0.0 0.37 1.0\n Sn Sn1 16 0.0 0.0 0.08 1.0\n Sn Sn2 16 0.0 0.17 0.5 1.0\n", + "cif_p1": "data_NbSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.74\n_cell_length_c 10.07\n_cell_angle_alpha 81.85\n_cell_angle_beta 73.49\n_cell_angle_gamma 60.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSn2\n_chemical_formula_sum 'Nb4 Sn8'\n_cell_volume 274.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.25 1.0 1.0\n Nb Nb1 1 0.75 0.25 0.5 1.0\n Nb Nb2 1 1.0 0.75 0.0 1.0\n Nb Nb3 1 0.25 0.75 0.5 1.0\n Sn Sn4 1 0.04 0.91 0.25 1.0\n Sn Sn5 1 0.71 0.59 0.25 1.0\n Sn Sn6 1 0.96 0.09 0.75 1.0\n Sn Sn7 1 0.29 0.41 0.75 1.0\n Sn Sn8 1 0.29 0.25 0.42 1.0\n Sn Sn9 1 0.46 0.25 0.08 1.0\n Sn Sn10 1 0.71 0.75 0.58 1.0\n Sn Sn11 1 0.54 0.75 0.92 1.0\n", + "zmatrix": "Nb\nNb 1 5.5\nNb 2 5.6 1 150\nNb 2 2.9 3 74 1 0\nSn 4 2.9 3 63 2 -135\nSn 4 2.9 3 16 2 -27\nSn 2 2.9 1 63 4 135\nSn 2 2.9 1 16 4 27\nSn 4 3.0 2 61 8 -89\nSn 9 3.2 5 64 6 -76\nSn 2 3.0 4 61 6 89\nSn 11 3.2 7 64 8 76", + "mbid": "mb-log-kvrh-03938", + "atom_sequences": "Nb Nb Nb Nb Sn Sn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Nb Nb Nb Nb Sn Sn Sn Sn Sn Sn Sn Sn 5.73 5.74 10.07 81 73 60", + "crystal_text_llm": "5.7 5.7 10.1\n81 73 60\nNb\n0.00 0.25 1.00\nNb\n0.75 0.25 0.50\nNb\n1.00 0.75 0.00\nNb\n0.25 0.75 0.50\nSn\n0.04 0.91 0.25\nSn\n0.71 0.59 0.25\nSn\n0.96 0.09 0.75\nSn\n0.29 0.41 0.75\nSn\n0.29 0.25 0.42\nSn\n0.46 0.25 0.08\nSn\n0.71 0.75 0.58\nSn\n0.54 0.75 0.92", + "slices": "Nb Nb Nb Nb Sn Sn Sn Sn Sn Sn Sn Sn 0 6 - o o 0 2 - - + 0 2 - o + 0 4 o - + 0 11 - o o 0 11 o - o 0 9 - o + 0 9 o o + 0 5 - o + 0 7 o o o 1 10 o - o 1 10 o o o 1 8 o o o 1 8 + o o 1 3 o o o 1 3 + - o 1 7 o o o 1 4 + - o 1 6 o o o 1 5 o o o 2 5 o o o 2 11 o o - 2 11 + o - 2 9 o + o 2 9 + o o 2 7 + o - 2 6 o + - 2 4 + o o 3 8 o o o 3 8 o + o 3 7 o o o 3 4 o o o 3 6 - + o 3 10 - o o 3 10 o o o 3 5 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 8 o o o 4 8 - + o 4 8 o + o 4 10 - o o 4 9 - + o 4 9 o o o 4 9 o + o 4 11 o o - 5 9 o o o 5 9 + o o 5 9 o + o 5 8 o o o 5 8 o + o 5 8 + o o 5 11 o o - 5 10 o o o 6 10 o - o 6 10 + - o 6 10 o o o 6 11 o - o 6 11 o o o 6 11 + - o 6 7 o o o 6 7 + - o 6 7 + o o 6 9 o o + 6 8 + o o 7 8 o o o 7 11 o - o 7 11 - o o 7 11 o o o 7 10 - o o 7 10 o - o 7 10 o o o 7 9 o o + 8 10 - o o 8 10 o - o 8 9 o o o 9 11 o - - 9 11 o o - 10 11 o o o " + }, + { + "local_env": "P-62m\nPt (1a) [Sm][Mg][Pt]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Sm].[Sm]\nPt (2d) [Mg]1[Pt]2345[Sm]671[Sm@@]14[Sm@@]45[Sm@@]7([Mg]3)[Sm@@]6([Mg]2)[Sm]14\nSm (3f) [Mg]1[Pt]2[Mg][Pt]345[Sm]62([Pt]1[Mg]3)[Pt]([Mg]5)[Mg][Pt]6[Mg]4\nMg (3g) [Mg]1[Pt]234[Mg][Pt]51([Mg]2)[Sm@]12[Sm@@]64[Sm]478[Sm@@]93[Sm@]35[Pt@]49[Sm]283[Pt@@]167", + "composition": "Mg3Pt3Sm3", + "cif_symmetrized": "data_SmMgPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural SmMgPt\n_chemical_formula_sum 'Sm3 Mg3 Pt3'\n_cell_volume 201.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.41 0.0 1.0\n Mg Mg1 3 0.0 0.76 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmMgPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmMgPt\n_chemical_formula_sum 'Sm3 Mg3 Pt3'\n_cell_volume 201.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.59 0.59 0.0 1.0\n Sm Sm4 1 0.41 0.0 0.0 1.0\n Sm Sm5 1 0.0 0.41 0.0 1.0\n Mg Mg0 1 0.0 0.76 0.5 1.0\n Mg Mg1 1 0.24 0.24 0.5 1.0\n Mg Mg2 1 0.76 0.0 0.5 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n Pt Pt7 1 0.33 0.67 0.5 1.0\n Pt Pt8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 3.9\nSm 1 3.9 2 85\nMg 3 3.3 1 100 2 141\nMg 1 3.3 2 55 3 49\nMg 2 3.3 5 97 1 97\nPt 5 2.8 2 59 3 40\nPt 4 2.9 5 30 1 -39\nPt 6 2.9 5 30 1 39", + "mbid": "mb-log-kvrh-03953", + "atom_sequences": "Sm Sm Sm Mg Mg Mg Pt Pt Pt", + "atom_sequences_plusplus": "Sm Sm Sm Mg Mg Mg Pt Pt Pt 7.5 7.5 4.13 90 90 120", + "crystal_text_llm": "7.5 7.5 4.1\n90 90 119\nSm\n0.59 0.59 0.00\nSm\n0.41 0.00 0.00\nSm\n0.00 0.41 0.00\nMg\n0.00 0.76 0.50\nMg\n0.24 0.24 0.50\nMg\n0.76 0.00 0.50\nPt\n0.00 0.00 0.00\nPt\n0.33 0.67 0.50\nPt\n0.67 0.33 0.50", + "slices": "Sm Sm Sm Mg Mg Mg Pt Pt Pt 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 7 o o - 0 7 o o o 0 8 o o - 0 8 o o o 0 3 + o - 0 3 + o o 0 6 + + o 1 3 o - - 1 3 o - o 1 4 o o - 1 4 o o o 1 6 o o o 1 7 o - - 1 7 o - o 1 8 o o - 1 8 o o o 1 5 o o - 1 5 o o o 2 8 - o - 2 8 - o o 2 5 - o - 2 5 - o o 2 3 o o - 2 3 o o o 2 4 o o - 2 4 o o o 2 6 o o o 2 7 o o - 2 7 o o o 3 8 - o o 3 6 o + o 3 6 o + + 3 5 - + o 3 7 o o o 3 4 o + o 4 6 o o o 4 6 o o + 4 5 - o o 4 7 o o o 4 8 o o o 5 7 o - o 5 8 o o o 5 6 + o o 5 6 + o + " + }, + { + "local_env": "I4/mmm\nCa (1a) [Zn]1[Si]2[Zn][Si@@]34[Ca][Si@]56[Si]1[Zn][Si]([Zn]3)[Si]([Zn]6)[Zn][Si]4[Zn][Si]2[Zn]5\nZn (2d) [Ca]1[Si]234[Ca][Si]561[Zn]14[Si]4([Zn]2)([Zn]6)[Ca][Si]1([Zn]3)([Zn]5)[Ca]4\nSi (2e) [Ca][Si]12([Zn])([Zn])[Zn][Ca][Si]32[Ca][Zn]1[Ca]3", + "composition": "CaSi2Zn2", + "cif_symmetrized": "data_Ca(ZnSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(ZnSi)2\n_chemical_formula_sum 'Ca2 Zn4 Si4'\n_cell_volume 183.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Zn Zn1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ca(ZnSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 5.91\n_cell_angle_alpha 111.08\n_cell_angle_beta 111.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnSi)2\n_chemical_formula_sum 'Ca1 Zn2 Si2'\n_cell_volume 91.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Zn Zn3 1 0.75 0.25 0.5 1.0\n Zn Zn4 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n", + "zmatrix": "Ca\nZn 1 3.3\nZn 2 3.0 1 63\nSi 3 2.5 2 54 1 -78\nSi 2 2.5 3 54 1 -102", + "mbid": "mb-log-kvrh-03954", + "atom_sequences": "Ca Zn Zn Si Si", + "atom_sequences_plusplus": "Ca Zn Zn Si Si 4.25 4.25 5.91 111 111 90", + "crystal_text_llm": "4.2 4.2 5.9\n111 111 90\nCa\n0.00 0.00 0.00\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77", + "slices": "Ca Zn Zn Si Si 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P4/mmm\nMn (2a) [Pt]1234[Pt]567[Mn]83[Pt]39%10[Mn]%112[Pt]2%121[Pt]1%135[Mn]56[Pt]689[Pt]895[Mn]21[Pt]3%118[Mn]47%10%12%1369\nPt (2d) [Mn]1234[Mn]567[Pt@@]83[Mn]39%10[Pt@]%112[Mn@@]21[Mn@@]16[Pt@@]67[Mn]78%10[Pt]8453[Mn]39%11[Pt@]21[Mn]6783", + "composition": "Mn2Pt2", + "cif_symmetrized": "data_MnPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MnPt\n_chemical_formula_sum 'Mn1 Pt1'\n_cell_volume 30.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPt\n_chemical_formula_sum 'Mn2 Pt2'\n_cell_volume 60.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 2.9\nPt 1 2.7 2 57\nPt 1 2.7 2 57 3 -80", + "mbid": "mb-log-kvrh-03969", + "atom_sequences": "Mn Mn Pt Pt", + "atom_sequences_plusplus": "Mn Mn Pt Pt 3.51 4.16 4.16 90 90 90", + "crystal_text_llm": "3.5 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nMn\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Mn Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Imma\nTb (2e) [Zn]12[Zn@]34[Tb]5672[Zn@@]21[Tb]184([Zn@]7([Zn]35)[Zn]62)[Zn@]23[Zn]4[Zn@@]58[Tb]6734[Zn@@]1([Zn]26)[Zn]57\nZn (4h) [Zn]12[Tb@]34[Tb]5678[Zn]9%103[Tb]3%112[Zn]2%12([Tb]%13%141[Zn]45([Tb@@]62%13)[Zn]793%12%14)[Tb@@]8%10%11", + "composition": "Tb2Zn4", + "cif_symmetrized": "data_TbZn2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.49\n_cell_length_b 7.17\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural TbZn2\n_chemical_formula_sum 'Tb4 Zn8'\n_cell_volume 244.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.25 0.53 1.0\n Zn Zn1 8 0.0 0.04 0.17 1.0\n", + "cif_p1": "data_TbZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 5.68\n_cell_length_c 5.68\n_cell_angle_alpha 78.3\n_cell_angle_beta 66.72\n_cell_angle_gamma 66.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbZn2\n_chemical_formula_sum 'Tb2 Zn4'\n_cell_volume 122.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.53 0.72 0.22 1.0\n Tb Tb5 1 0.47 0.28 0.78 1.0\n Zn Zn0 1 0.83 0.71 0.62 1.0\n Zn Zn1 1 0.17 0.29 0.38 1.0\n Zn Zn2 1 0.83 0.12 0.21 1.0\n Zn Zn3 1 0.17 0.88 0.79 1.0\n", + "zmatrix": "Tb\nTb 1 3.6\nZn 1 3.1 2 57\nZn 2 3.1 1 57 3 180\nZn 4 2.6 1 64 2 -73\nZn 3 2.6 2 64 1 73", + "mbid": "mb-log-kvrh-03975", + "atom_sequences": "Tb Tb Zn Zn Zn Zn", + "atom_sequences_plusplus": "Tb Tb Zn Zn Zn Zn 4.49 5.68 5.68 78 66 66", + "crystal_text_llm": "4.5 5.7 5.7\n78 66 66\nTb\n0.53 0.72 0.22\nTb\n0.47 0.28 0.78\nZn\n0.83 0.71 0.62\nZn\n0.17 0.29 0.38\nZn\n0.83 0.12 0.21\nZn\n0.17 0.88 0.79", + "slices": "Tb Tb Zn Zn Zn Zn 0 3 o o o 0 3 o + o 0 3 + o o 0 1 o o o 0 1 o + - 0 2 - o o 0 2 o o - 0 2 o o o 0 5 o o - 0 5 o o o 0 5 + o - 0 4 - + o 0 4 o o o 0 4 o + o 1 5 o - o 1 5 o o o 1 5 + - o 1 4 - o + 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o o + 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o o 2 5 o o o 2 5 + o o 2 3 + o o 2 4 o + o 3 4 - o o 3 4 o o o 3 5 o - o 4 5 + - - " + }, + { + "local_env": "P6_3mc\nHo (2a) [Ho]12[Cu]3[Pb@]45[Cu]2[Pb@@]26[Cu]1[Pb@@]13[Ho]3752[Cu]254[Pb]4[Cu]867[Ho]6754[Cu]13([Pb]26)[Pb]87\nPb (2b) [Ho]12[Ho@]34[Cu]561[Ho]1[Ho@]75[Cu@@]54[Pb@]46[Cu]623[Ho]2[Ho@]56[Cu]1742\nCu (2b) [Ho]12[Ho]3[Pb]4[Ho@@]56[Pb@@]71[Cu]1835[Pb@]32[Ho]2[Ho]413[Pb@@]82[Ho]67", + "composition": "Cu2Ho2Pb2", + "cif_symmetrized": "data_HoCuPb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural HoCuPb\n_chemical_formula_sum 'Ho2 Cu2 Pb2'\n_cell_volume 135.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.48 1.0\n Cu Cu1 2 0.33 0.67 0.81 1.0\n Pb Pb2 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_HoCuPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCuPb\n_chemical_formula_sum 'Ho2 Cu2 Pb2'\n_cell_volume 135.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.98 1.0\n Ho Ho3 1 0.0 0.0 0.48 1.0\n Cu Cu0 1 0.67 0.33 0.31 1.0\n Cu Cu1 1 0.33 0.67 0.81 1.0\n Pb Pb4 1 0.33 0.67 0.22 1.0\n Pb Pb5 1 0.67 0.33 0.72 1.0\n", + "zmatrix": "Ho\nHo 1 3.7\nCu 2 2.9 1 115\nCu 1 2.9 2 65 3 60\nPb 3 2.8 2 71 4 -78\nPb 4 2.8 3 39 2 98", + "mbid": "mb-log-kvrh-03979", + "atom_sequences": "Ho Ho Cu Cu Pb Pb", + "atom_sequences_plusplus": "Ho Ho Cu Cu Pb Pb 4.61 4.61 7.35 90 90 120", + "crystal_text_llm": "4.6 4.6 7.3\n90 90 120\nHo\n0.00 0.00 0.98\nHo\n0.00 0.00 0.48\nCu\n0.67 0.33 0.31\nCu\n0.33 0.67 0.81\nPb\n0.33 0.67 0.22\nPb\n0.67 0.33 0.72", + "slices": "Ho Ho Cu Cu Pb Pb 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - + 0 4 o - + 0 4 o o + 0 5 - o o 0 5 - - o 0 5 o o o 0 2 - o + 0 2 - - + 0 2 o o + 0 1 o o o 0 1 o o + 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 4 o o + " + }, + { + "local_env": "P6_3/mmc\nNd (2a) [Nd]1234[Nd]567[Nd]891[Nd]1%1045[Nd]45%11[Nd@@]%122[Nd@@]23[Nd@@]37[Nd@@]76[Nd@@]8([Nd@@]94%12)[Nd]%10%117[Nd]1523\nNd (2c) [Nd]1234[Nd]567[Nd]891[Nd]1%1045[Nd]45%11[Nd@@]%122[Nd@]34[Nd@@]27[Nd@@]36[Nd@]48[Nd@]9%12[Nd]154[Nd]%10%1123", + "composition": "Nd4", + "cif_symmetrized": "data_Nd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 11.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd4\n_cell_volume 141.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Nd Nd1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 11.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd\n_chemical_formula_sum Nd4\n_cell_volume 141.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Nd Nd2 1 0.33 0.67 0.25 1.0\n Nd Nd3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Nd\nNd 1 6.0\nNd 2 3.7 1 36\nNd 2 3.7 3 119 1 145", + "mbid": "mb-log-kvrh-03984", + "atom_sequences": "Nd Nd Nd Nd", + "atom_sequences_plusplus": "Nd Nd Nd Nd 3.71 3.71 11.91 90 90 120", + "crystal_text_llm": "3.7 3.7 11.9\n90 90 119\nNd\n0.00 0.00 0.00\nNd\n0.00 0.00 0.50\nNd\n0.33 0.67 0.25\nNd\n0.67 0.33 0.75", + "slices": "Nd Nd Nd Nd 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "Pm-3m\nNi (1a) [Sc]1234[Sc@]56[Ni@]71[Sc]1894[Ni@]43[Sc]3%10%11%12[Ni@@]25[Sc]25%133[Ni@@]36[Sc]671[Ni@]18[Sc]784%10[Ni]9%1126[Sc]5317[Ni@@]%12%138\nSc (1b) [Ni]12[Sc@]34[Ni]5[Sc@]61[Ni@]17[Sc@@]85[Ni@]53[Sc]39%101[Ni@]14[Sc@@]42[Ni@]63[Sc@]27[Ni@]94[Sc@]51[Ni@@]8%102", + "composition": "NiSc", + "cif_symmetrized": "data_ScNi\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 3.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScNi\n_chemical_formula_sum 'Sc1 Ni1'\n_cell_volume 31.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 3.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNi\n_chemical_formula_sum 'Sc1 Ni1'\n_cell_volume 31.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nNi 1 2.7", + "mbid": "mb-log-kvrh-04000", + "atom_sequences": "Sc Ni", + "atom_sequences_plusplus": "Sc Ni 3.17 3.17 3.17 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nSc\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00", + "slices": "Sc Ni 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P2_1/m\nSb (2e) [Sb]1[Sr][Sb][Sr]1.[Sb][Sr][Sb][Sb][Sb][Sr][Sb]\nSr (2e) [Sr]1[Sb][Sb][Sb]1.[Sb][Sb][Sb].[Sb][Sb][Sb].[Sb]\nSb (2e) [Sr][Sb][Sr][Sb]1[Sb]2[Sr][Sb]1[Sr]2.[Sr][Sb][Sr]", + "composition": "Sb4Sr2", + "cif_symmetrized": "data_SrSb2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.95\n_cell_length_b 4.38\n_cell_length_c 9.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural SrSb2\n_chemical_formula_sum 'Sr2 Sb4'\n_cell_volume 195.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.41 0.75 0.29 1.0\n Sb Sb1 2 0.06 0.75 0.61 1.0\n Sb Sb2 2 0.19 0.25 0.98 1.0\n", + "cif_p1": "data_SrSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.95\n_cell_length_c 9.19\n_cell_angle_alpha 101.75\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSb2\n_chemical_formula_sum 'Sr2 Sb4'\n_cell_volume 195.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.75 0.59 0.71 1.0\n Sr Sr1 1 0.25 0.41 0.29 1.0\n Sb Sb2 1 0.75 0.19 0.98 1.0\n Sb Sb3 1 0.25 0.81 0.02 1.0\n Sb Sb4 1 0.75 0.94 0.39 1.0\n Sb Sb5 1 0.25 0.06 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nSb 1 3.5 2 125\nSb 2 3.5 1 125 3 -180\nSb 2 3.4 1 56 4 6\nSb 1 3.4 2 56 3 -6", + "mbid": "mb-log-kvrh-04003", + "atom_sequences": "Sr Sr Sb Sb Sb Sb", + "atom_sequences_plusplus": "Sr Sr Sb Sb Sb Sb 4.38 4.95 9.19 101 90 90", + "crystal_text_llm": "4.4 5.0 9.2\n101 90 90\nSr\n0.75 0.59 0.71\nSr\n0.25 0.41 0.29\nSb\n0.75 0.19 0.98\nSb\n0.25 0.81 0.02\nSb\n0.75 0.94 0.39\nSb\n0.25 0.06 0.61", + "slices": "Sr Sr Sb Sb Sb Sb 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 4 o - o 0 4 o o o 0 2 o o o 0 2 o + o 1 2 - o - 1 2 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 o - o 1 3 o o o 1 5 o o o 1 5 o + o 2 3 o - + 2 3 o o + 2 3 + - + 2 3 + o + 4 5 o + o 4 5 + + o " + }, + { + "local_env": "Immm\nCa (1a) [Ge]1=[Al][Al]=[Ge][Al](=[Al]1)[Ca][Al]1=[Al][Ge]=[Al][Al]=[Ge]1\nAl (2i) [Ca][Al]([Al@]1([Ca])[Ge]2[Ca][Ge]1[Ca]2)([Ca])[Ca]\nGe (2j) [Ca][Al]([Ge@]1([Ca])[Ca][Al]1[Ca])[Ca]\nCa (2j) [Ca][Ge][Al][Ge][Ca][Ge@]12[Ca][Ge][Al][Ge]([Ca]1)[Ca]2", + "composition": "Al2Ca3Ge2", + "cif_symmetrized": "data_Ca3(AlGe)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.13\n_cell_length_b 4.56\n_cell_length_c 18.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ca3(AlGe)2\n_chemical_formula_sum 'Ca6 Al4 Ge4'\n_cell_volume 351.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.5 0.31 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n Al Al2 4 0.0 0.0 0.43 1.0\n Ge Ge3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_Ca3(AlGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.56\n_cell_length_c 9.83\n_cell_angle_alpha 103.42\n_cell_angle_beta 102.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3(AlGe)2\n_chemical_formula_sum 'Ca3 Al2 Ge2'\n_cell_volume 175.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.5 0.0 0.0 1.0\n Ca Ca3 1 0.19 0.19 0.37 1.0\n Ca Ca4 1 0.81 0.81 0.63 1.0\n Al Al0 1 0.93 0.43 0.86 1.0\n Al Al1 1 0.07 0.57 0.14 1.0\n Ge Ge5 1 0.35 0.35 0.71 1.0\n Ge Ge6 1 0.65 0.65 0.29 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 2 3.9 1 105\nAl 3 3.2 2 90 1 -128\nAl 2 3.2 1 53 3 79\nGe 4 2.5 2 31 3 112\nGe 5 2.5 3 31 2 -112", + "mbid": "mb-log-kvrh-04014", + "atom_sequences": "Ca Ca Ca Al Al Ge Ge", + "atom_sequences_plusplus": "Ca Ca Ca Al Al Ge Ge 4.13 4.56 9.83 103 102 90", + "crystal_text_llm": "4.1 4.6 9.8\n103 102 90\nCa\n0.50 0.00 0.00\nCa\n0.19 0.19 0.37\nCa\n0.81 0.81 0.63\nAl\n0.93 0.43 0.86\nAl\n0.07 0.57 0.14\nGe\n0.35 0.35 0.71\nGe\n0.65 0.65 0.29", + "slices": "Ca Ca Ca Al Al Ge Ge 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 1 o o o 0 1 + o o 0 6 o - o 0 6 o o o 1 4 o - o 1 4 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 5 o o o 2 6 o o o 2 5 o o o 2 5 o + o 2 5 + o o 2 5 + + o 2 3 o o o 2 3 o + o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Immm\nSr (1a) [Al]1[Al]2[Sr][Al@]34[Ge@@]56[Sr][Ge@@]1([Sr]5)[Al][Al@@]1([Ge@@]52[Sr][Ge@]([Sr]5)([Al]3)[Al][Al]6[Sr]1)[Sr]4\nAl (2i) [Sr][Al]([Al@]1([Sr])[Ge]2[Sr][Ge]1[Sr]2)([Sr])[Sr]\nSr (2j) [Al]1[Ge][Sr][Ge]2([Sr][Ge]1)[Sr][Ge]1[Al][Ge]([Sr]2)[Sr]1\nGe (2j) [Sr]1[Sr][Al]2[Sr][Ge]32[Al]([Sr]1)[Sr]3", + "composition": "Al2Ge2Sr3", + "cif_symmetrized": "data_Sr3(AlGe)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.25\n_cell_length_b 4.87\n_cell_length_c 19.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sr3(AlGe)2\n_chemical_formula_sum 'Sr6 Al4 Ge4'\n_cell_volume 401.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.32 1.0\n Sr Sr1 2 0.0 0.0 0.0 1.0\n Al Al2 4 0.0 0.0 0.43 1.0\n Ge Ge3 4 0.0 0.5 0.14 1.0\n", + "cif_p1": "data_Sr3(AlGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.87\n_cell_length_c 10.22\n_cell_angle_alpha 103.78\n_cell_angle_beta 102.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(AlGe)2\n_chemical_formula_sum 'Sr3 Al2 Ge2'\n_cell_volume 200.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.82 0.82 0.63 1.0\n Sr Sr5 1 0.5 0.0 0.0 1.0\n Sr Sr6 1 0.18 0.18 0.37 1.0\n Al Al0 1 0.93 0.43 0.87 1.0\n Al Al1 1 0.07 0.57 0.13 1.0\n Ge Ge2 1 0.36 0.36 0.72 1.0\n Ge Ge3 1 0.64 0.64 0.28 1.0\n", + "zmatrix": "Sr\nSr 1 6.6\nSr 1 4.1 2 38\nAl 1 3.3 3 90 2 -128\nAl 3 3.3 2 54 1 78\nGe 4 2.6 1 67 3 -32\nGe 5 2.6 3 67 1 32", + "mbid": "mb-log-kvrh-04016", + "atom_sequences": "Sr Sr Sr Al Al Ge Ge", + "atom_sequences_plusplus": "Sr Sr Sr Al Al Ge Ge 4.25 4.87 10.22 103 102 90", + "crystal_text_llm": "4.3 4.9 10.2\n103 102 89\nSr\n0.82 0.82 0.63\nSr\n0.50 0.00 0.00\nSr\n0.18 0.18 0.37\nAl\n0.93 0.43 0.87\nAl\n0.07 0.57 0.13\nGe\n0.36 0.36 0.72\nGe\n0.64 0.64 0.28", + "slices": "Sr Sr Sr Al Al Ge Ge 0 6 o o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 o + o 0 1 + + + 0 1 o + + 1 5 o - - 1 5 o o - 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 2 o o o 1 2 + o o 1 6 o - o 1 6 o o o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "P4/mbm\nAl (2a) [Sc@@]123[Sc@]45[Si]673[Al]389%10[Si]%11%122[Sc@@]21[Sc@]14[Si]453[Sc@@]37[Sc]69%12[Sc@]5%11[Si]821[Sc]%10435\nSi (4g) [Sc@@]123[Sc]456[Sc]781[Si]193[Si]3%1057[Al]524[Sc@@]21[Sc]1%105[Al]683[Sc@@]921\nSc (4h) [Al]1[Si]2[Al][Si@]34[Si@]51[Sc]1623[Si]2[Al][Si@@]36[Sc@]45[Si@]13[Al]2", + "composition": "Al2Sc4Si4", + "cif_symmetrized": "data_Sc2AlSi2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 6.6\n_cell_length_b 6.6\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Sc2AlSi2\n_chemical_formula_sum 'Sc4 Al2 Si4'\n_cell_volume 174.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.18 0.68 0.5 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n Si Si2 4 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_Sc2AlSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 6.6\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2AlSi2\n_chemical_formula_sum 'Sc4 Al2 Si4'\n_cell_volume 174.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc6 1 0.5 0.68 0.82 1.0\n Sc Sc7 1 0.5 0.32 0.18 1.0\n Sc Sc8 1 0.5 0.18 0.68 1.0\n Sc Sc9 1 0.5 0.82 0.32 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n Si Si2 1 0.0 0.87 0.63 1.0\n Si Si3 1 0.0 0.13 0.37 1.0\n Si Si4 1 0.0 0.37 0.87 1.0\n Si Si5 1 0.0 0.63 0.13 1.0\n", + "zmatrix": "Sc\nSc 1 4.9\nSc 1 3.4 2 45\nSc 1 3.4 2 45 3 -180\nAl 2 3.2 3 99 4 -140\nAl 4 3.2 2 57 1 -49\nSi 6 2.6 1 56 4 -67\nSi 5 2.6 6 26 2 109\nSi 6 2.6 3 56 1 -67\nSi 6 2.6 4 56 2 -67", + "mbid": "mb-log-kvrh-04019", + "atom_sequences": "Sc Sc Sc Sc Al Al Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Al Al Si Si Si Si 4.0 6.6 6.6 90 90 90", + "crystal_text_llm": "4.0 6.6 6.6\n90 90 90\nSc\n0.50 0.68 0.82\nSc\n0.50 0.32 0.18\nSc\n0.50 0.18 0.68\nSc\n0.50 0.82 0.32\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nSi\n0.00 0.87 0.63\nSi\n0.00 0.13 0.37\nSi\n0.00 0.37 0.87\nSi\n0.00 0.63 0.13", + "slices": "Sc Sc Sc Sc Al Al Si Si Si Si 0 5 o o o 0 5 + o o 0 8 o o o 0 8 + o o 0 9 o o + 0 9 + o + 0 6 o o o 0 6 + o o 0 4 o + + 0 4 + + + 0 2 o o o 0 2 o + o 0 1 o o + 0 3 o o o 0 3 o o + 1 4 o o o 1 4 + o o 1 7 o o o 1 7 + o o 1 8 o o - 1 8 + o - 1 9 o o o 1 9 + o o 1 5 o o o 1 5 + o o 1 2 o o - 1 2 o o o 1 3 o - o 1 3 o o o 2 6 o - o 2 6 + - o 2 7 o o o 2 7 + o o 2 4 o o + 2 4 + o + 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 3 o - o 3 9 o o o 3 9 + o o 3 5 o o o 3 5 + o o 3 4 o + o 3 4 + + o 3 6 o o o 3 6 + o o 3 7 o + o 3 7 + + o 4 6 o - - 4 9 o - o 4 8 o o - 4 7 o o o 5 7 o o o 5 8 o o o 5 9 o o o 5 6 o o o 6 7 o + o 8 9 o o + " + }, + { + "local_env": "Cmcm\nCd (2c) [Cd]12[Y]345[Cd]6[Y]781[Cd]19%105[Cd]5%113[Y@@]32[Cd]28%10[Cd]879[Y@@]76[Cd]415[Cd@@]87[Cd@]%1132\nY (2c) [Cd]1[Cd@]23[Cd]4[Cd@]51[Y]1672[Cd]283[Cd@]34[Cd]451[Cd@@]16[Cd][Cd@@]72[Cd]1[Cd@@]834\nCd (4g) [Cd]12[Y]345[Cd@@]61[Y@]14[Cd]4[Y]785[Cd@@]23[Cd]2367[Cd@]51[Cd@@]13[Cd@]82[Y@@]451", + "composition": "Cd6Y2", + "cif_symmetrized": "data_YCd3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.16\n_cell_length_b 10.97\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YCd3\n_chemical_formula_sum 'Y4 Cd12'\n_cell_volume 385.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.36 0.25 1.0\n Cd Cd1 8 0.22 0.09 0.25 1.0\n Cd Cd2 4 0.0 0.18 0.75 1.0\n", + "cif_p1": "data_YCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 6.55\n_cell_length_c 6.55\n_cell_angle_alpha 113.72\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCd3\n_chemical_formula_sum 'Y2 Cd6'\n_cell_volume 192.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.25 0.64 0.36 1.0\n Y Y1 1 0.75 0.36 0.64 1.0\n Cd Cd2 1 0.75 0.31 0.12 1.0\n Cd Cd3 1 0.25 0.69 0.88 1.0\n Cd Cd4 1 0.25 0.12 0.31 1.0\n Cd Cd5 1 0.75 0.88 0.69 1.0\n Cd Cd6 1 0.25 0.18 0.82 1.0\n Cd Cd7 1 0.75 0.82 0.18 1.0\n", + "zmatrix": "Y\nY 1 3.9\nCd 1 3.2 2 54\nCd 2 3.2 1 54 3 -180\nCd 3 3.2 2 60 1 -65\nCd 4 3.2 1 60 2 65\nCd 2 3.2 4 61 5 -63\nCd 1 3.2 3 61 6 63", + "mbid": "mb-log-kvrh-04035", + "atom_sequences": "Y Y Cd Cd Cd Cd Cd Cd", + "atom_sequences_plusplus": "Y Y Cd Cd Cd Cd Cd Cd 4.9 6.55 6.55 113 90 90", + "crystal_text_llm": "4.9 6.6 6.6\n113 90 90\nY\n0.25 0.64 0.36\nY\n0.75 0.36 0.64\nCd\n0.75 0.31 0.12\nCd\n0.25 0.69 0.88\nCd\n0.25 0.12 0.31\nCd\n0.75 0.88 0.69\nCd\n0.25 0.18 0.82\nCd\n0.75 0.82 0.18", + "slices": "Y Y Cd Cd Cd Cd Cd Cd 0 2 - o o 0 2 o o o 0 7 - o o 0 7 o o o 0 5 - o o 0 5 o o o 0 6 o o - 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o - 0 3 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o o + 1 7 o - o 1 7 o o + 1 5 o - o 1 5 o o o 2 6 o o - 2 6 + o - 2 4 o o o 2 4 + o o 2 5 o - - 2 7 o - o 2 7 o o o 3 5 - o o 3 5 o o o 3 7 - o + 3 7 o o + 3 6 o o o 3 6 o + o 3 4 o + + 4 7 - - o 4 7 o - o 4 6 o o - 4 6 o o o 5 6 o + o 5 6 + + o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pm-3m\nTm (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Tm]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Tm]12345[Pt]678[Pt@]92[Pt@]2%10[Pt]%11%128[Tm]8%1336[Pt@@]31[Pt]164[Pt]57%118[Pt]456[Pt@]%133[Tm]%10%125[Tm]9214", + "composition": "Pt3Tm", + "cif_symmetrized": "data_TmPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmPt3\n_chemical_formula_sum 'Tm1 Pt3'\n_cell_volume 68.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TmPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPt3\n_chemical_formula_sum 'Tm1 Pt3'\n_cell_volume 68.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Tm\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-04049", + "atom_sequences": "Tm Pt Pt Pt", + "atom_sequences_plusplus": "Tm Pt Pt Pt 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTm\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Tm Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nSi (2a) [Mg]1[Cu@]23[Cu]456[Cu]7892[Si]2%1034[Cu]31([Mg]5)([Mg]6)[Cu]2([Cu@@]%103[Mg]7)([Mg]8)[Mg]9\nMg (4f) [Mg]1[Cu@]23[Cu@]41[Cu]2[Si]1[Cu@@]25[Cu@]6([Si]4[Cu@]46[Cu@]6([Si]3[Cu]376[Cu]12([Mg]3)[Mg]7)[Mg]4)[Mg]5\nCu (6h) [Mg]1[Cu]2345[Mg][Cu]6781[Cu]19%105[Si]2[Cu]249([Si]31)[Mg][Cu]8%10([Mg]6)([Mg]7)[Mg]2", + "composition": "Cu6Mg4Si2", + "cif_symmetrized": "data_Mg2Cu3Si\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg2Cu3Si\n_chemical_formula_sum 'Mg4 Cu6 Si2'\n_cell_volume 171.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.06 1.0\n Cu Cu1 6 0.17 0.34 0.75 1.0\n Si Si2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg2Cu3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu3Si\n_chemical_formula_sum 'Mg4 Cu6 Si2'\n_cell_volume 171.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.06 1.0\n Mg Mg1 1 0.67 0.33 0.56 1.0\n Mg Mg2 1 0.67 0.33 0.94 1.0\n Mg Mg3 1 0.33 0.67 0.44 1.0\n Cu Cu6 1 0.17 0.34 0.75 1.0\n Cu Cu7 1 0.83 0.17 0.25 1.0\n Cu Cu8 1 0.34 0.17 0.25 1.0\n Cu Cu9 1 0.66 0.83 0.75 1.0\n Cu Cu10 1 0.17 0.83 0.75 1.0\n Cu Cu11 1 0.83 0.66 0.25 1.0\n Si Si4 1 0.0 0.0 0.0 1.0\n Si Si5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 4.9\nMg 2 3.0 1 144\nMg 1 3.0 2 36 3 0\nCu 4 2.8 2 59 3 -31\nCu 2 2.8 1 67 4 -180\nCu 6 2.5 2 64 1 -34\nCu 5 2.5 4 64 3 40\nCu 8 2.5 5 60 4 74\nCu 7 2.5 6 60 2 74\nSi 7 2.5 1 66 6 -114\nSi 7 2.5 5 31 2 129", + "mbid": "mb-log-kvrh-04053", + "atom_sequences": "Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Si Si", + "atom_sequences_plusplus": "Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Si Si 5.02 5.02 7.87 90 90 120", + "crystal_text_llm": "5.0 5.0 7.9\n90 90 119\nMg\n0.33 0.67 0.06\nMg\n0.67 0.33 0.56\nMg\n0.67 0.33 0.94\nMg\n0.33 0.67 0.44\nCu\n0.17 0.34 0.75\nCu\n0.83 0.17 0.25\nCu\n0.34 0.17 0.25\nCu\n0.66 0.83 0.75\nCu\n0.17 0.83 0.75\nCu\n0.83 0.66 0.25\nSi\n0.00 0.00 0.00\nSi\n0.00 0.00 0.50", + "slices": "Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Si Si 0 2 - o - 0 2 o o - 0 2 o + - 0 9 - o o 0 9 o o o 0 5 - o o 0 5 o + o 0 10 o + o 0 10 o o o 0 10 + + o 0 8 o o - 0 6 o + o 0 6 o o o 0 4 o o - 0 7 o o - 0 3 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 8 o - o 1 8 + o o 1 9 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 7 o o o 1 7 o - o 1 4 o o o 1 4 + o o 1 5 o o o 1 2 o o o 2 8 o - o 2 8 + o o 2 10 o o + 2 10 + o + 2 10 + + + 2 6 o o + 2 7 o o o 2 7 o - o 2 4 o o o 2 4 + o o 2 9 o o + 2 5 o o + 3 9 - o o 3 9 o o o 3 5 - o o 3 5 o + o 3 6 o + o 3 6 o o o 3 11 o + o 3 11 o o o 3 11 + + o 3 8 o o o 3 4 o o o 3 7 o o o 4 11 o o o 4 10 o o + 4 7 - - o 4 7 o o o 4 8 o o o 4 8 o - o 5 9 o o o 5 9 o - o 5 6 o o o 5 6 + o o 5 10 + o o 5 11 + o o 6 10 o o o 6 11 o o o 6 9 - - o 6 9 o o o 7 8 o o o 7 8 + o o 7 11 + + o 7 10 + + + 8 11 o + o 8 10 o + + 9 10 + + o 9 11 + + o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Ti]1[Ti]2[Ti]3C42[Ti]1[Ti]4[Ti]3\nGa (2d) [Ga]1[Ti@]23[Ga][Ti@@]41[Ti]156[Ti]784[Ga][Ti@]2([Ti]3([Ga]1)([Ga]5)[Ga]68)[Ga]7\nTi (4f) [C][Ti]([Ga])([Ga])([Ga])([C])[C]", + "composition": "C2Ga2Ti4", + "cif_symmetrized": "data_Ti2GaC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 13.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2GaC\n_chemical_formula_sum 'Ti4 Ga2 C2'\n_cell_volume 110.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.08 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2GaC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 13.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2GaC\n_chemical_formula_sum 'Ti4 Ga2 C2'\n_cell_volume 110.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.33 0.67 0.08 1.0\n Ti Ti3 1 0.67 0.33 0.58 1.0\n Ti Ti4 1 0.67 0.33 0.92 1.0\n Ti Ti5 1 0.33 0.67 0.42 1.0\n Ga Ga6 1 0.33 0.67 0.75 1.0\n Ga Ga7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 7.0\nTi 2 4.4 1 165\nTi 2 2.9 1 23 3 0\nGa 3 2.8 2 39 4 0\nGa 1 2.8 4 39 2 0\nC 2 2.1 4 47 6 -90\nC 1 2.1 6 99 4 -132", + "mbid": "mb-log-kvrh-04058", + "atom_sequences": "Ti Ti Ti Ti Ga Ga C C", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ga Ga C C 3.08 3.08 13.45 90 90 120", + "crystal_text_llm": "3.1 3.1 13.5\n90 90 120\nTi\n0.33 0.67 0.08\nTi\n0.67 0.33 0.58\nTi\n0.67 0.33 0.92\nTi\n0.33 0.67 0.42\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Ti Ga Ga C C 0 7 o + o 0 7 o o o 0 7 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 6 o o o 1 6 + o o 1 6 + + o 1 4 + o o 1 4 o o o 1 4 o - o 2 7 o o + 2 7 + o + 2 7 + + + 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o + o 3 6 o o o 3 6 + + o 3 5 o o o 3 5 o + o 3 5 - o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "P6/mmm\nBa (1a) [Al][Ba][Al][Ba][Al][Ba][Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nNi (2c) [Al@]123[Al]456[Al]781[Al]193[Ni]3%1068[Al]624[Al@]21[Al]1%106[Al]573[Al@]921\nAl (3f) [Al]1[Al]2[Ni]341[Al]152([Al]4[Al]3)[Al]2[Ni]35([Al]1[Al]3)[Al]2\nAl (6m) [Ba]1[Al@]23[Ba][Al@]41[Al@@]15[Al]6789[Al@@]%102[Al]2%11%12[Al@@]36[Ni]19%11[Al]15%12[Al@@]47[Ni]8%1021", + "composition": "Al9BaNi2", + "cif_symmetrized": "data_BaAl9Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 7.96\n_cell_length_b 7.96\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaAl9Ni2\n_chemical_formula_sum 'Ba1 Al9 Ni2'\n_cell_volume 217.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Al Al1 6 0.21 0.43 0.5 1.0\n Al Al2 3 0.0 0.5 0.0 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BaAl9Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.96\n_cell_length_b 7.96\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl9Ni2\n_chemical_formula_sum 'Ba1 Al9 Ni2'\n_cell_volume 217.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.0 0.5 0.0 1.0\n Al Al3 1 0.21 0.43 0.5 1.0\n Al Al4 1 0.79 0.21 0.5 1.0\n Al Al5 1 0.43 0.21 0.5 1.0\n Al Al6 1 0.57 0.79 0.5 1.0\n Al Al7 1 0.21 0.79 0.5 1.0\n Al Al8 1 0.79 0.57 0.5 1.0\n Ni Ni9 1 0.67 0.33 0.0 1.0\n Ni Ni10 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ba\nAl 1 4.0\nAl 1 4.0 2 60\nAl 1 4.0 3 60 2 180\nAl 3 2.9 4 46 1 -76\nAl 2 2.9 3 79 5 -90\nAl 3 2.9 2 46 6 -59\nAl 3 2.9 5 60 7 -110\nAl 4 2.9 8 39 5 104\nAl 3 2.9 7 60 6 -45\nNi 2 2.3 3 30 7 -104\nNi 4 2.3 3 30 5 104", + "mbid": "mb-log-kvrh-04062", + "atom_sequences": "Ba Al Al Al Al Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Ba Al Al Al Al Al Al Al Al Al Ni Ni 7.96 7.96 3.97 90 90 120", + "crystal_text_llm": "8.0 8.0 4.0\n90 90 120\nBa\n0.00 0.00 0.00\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.00 0.50 0.00\nAl\n0.21 0.43 0.50\nAl\n0.79 0.21 0.50\nAl\n0.43 0.21 0.50\nAl\n0.57 0.79 0.50\nAl\n0.21 0.79 0.50\nAl\n0.79 0.57 0.50\nNi\n0.67 0.33 0.00\nNi\n0.33 0.67 0.00", + "slices": "Ba Al Al Al Al Al Al Al Al Al Ni Ni 0 7 - - - 0 7 - - o 0 2 - - o 0 2 o o o 0 5 - o - 0 5 - o o 0 3 o o o 0 3 o - o 0 1 - o o 0 1 o o o 0 8 o - - 0 8 o - o 0 9 - - - 0 9 - - o 0 6 o o - 0 6 o o o 0 4 o o - 0 4 o o o 0 0 o o + 1 8 o - - 1 8 o - o 1 6 o o - 1 6 o o o 1 7 o - - 1 7 o - o 1 11 o - o 1 5 o o - 1 5 o o o 1 10 o o o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 11 o o o 2 6 o o - 2 6 o o o 2 10 o o o 2 9 o o - 2 9 o o o 3 5 - o - 3 5 - o o 3 10 - o o 3 9 - o - 3 9 - o o 3 4 o o - 3 4 o o o 3 8 o o - 3 8 o o o 3 11 o o o 4 5 - o o 4 8 o o o 4 6 o o o 4 11 o o o 4 11 o o + 4 7 o o o 5 10 o o o 5 10 o o + 5 9 o o o 5 6 o o o 5 7 o - o 6 8 o - o 6 10 o o o 6 10 o o + 6 9 o o o 7 11 o o o 7 11 o o + 7 8 o o o 7 9 o o o 8 9 - o o 8 11 o o o 8 11 o o + 9 10 o o o 9 10 o o + " + }, + { + "local_env": "Pm-3m\nB (6e) [B][B]12B3B1[B]B23\nK (1b)", + "composition": "B6K", + "cif_symmetrized": "data_KB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KB6\n_chemical_formula_sum 'K1 B6'\n_cell_volume 75.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n B B1 6 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_KB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KB6\n_chemical_formula_sum 'K1 B6'\n_cell_volume 75.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.5 0.5 0.5 1.0\n B B0 1 0.7 0.0 0.0 1.0\n B B1 1 0.3 0.0 0.0 1.0\n B B2 1 0.0 0.0 0.7 1.0\n B B3 1 0.0 0.0 0.3 1.0\n B B4 1 0.0 0.3 0.0 1.0\n B B5 1 0.0 0.7 0.0 1.0\n", + "zmatrix": "K\nB 1 3.1\nB 2 1.7 1 74\nB 1 3.1 3 62 2 -131\nB 4 1.7 3 23 1 127\nB 3 1.8 5 60 1 -80\nB 6 1.7 1 74 3 -149", + "mbid": "mb-log-kvrh-04063", + "atom_sequences": "K B B B B B B", + "atom_sequences_plusplus": "K B B B B B B 4.23 4.23 4.23 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nK\n0.50 0.50 0.50\nB\n0.70 0.00 0.00\nB\n0.30 0.00 0.00\nB\n0.00 0.00 0.70\nB\n0.00 0.00 0.30\nB\n0.00 0.30 0.00\nB\n0.00 0.70 0.00", + "slices": "K B B B B B B 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 0 5 o o o 0 5 o o + 0 5 + o o 0 5 + o + 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o o + 0 6 + o o 0 6 + o + 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 1 2 o o o 1 6 + - o 1 3 + o - 1 4 + o o 1 5 + o o 2 6 o - o 2 3 o o - 2 4 o o o 2 5 o o o 3 6 o - + 3 4 o o o 3 5 o o + 4 6 o - o 4 5 o o o 5 6 o o o " + }, + { + "local_env": "Pmmn\nRu (2a) [B]1[B]23[Ru]451([B]2)[B]3([B]4)[B]5.[B][B]\nB (4e) [Ru]12[Ru]3[Ru]1B1[Ru]45B2[B]15B34", + "composition": "B4Ru2", + "cif_symmetrized": "data_B2Ru\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 2.88\n_cell_length_b 4.67\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural B2Ru\n_chemical_formula_sum 'B4 Ru2'\n_cell_volume 54.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.2 0.36 1.0\n Ru Ru1 2 0.0 0.0 0.85 1.0\n", + "cif_p1": "data_B2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 4.06\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2Ru\n_chemical_formula_sum 'B4 Ru2'\n_cell_volume 54.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.64 0.05 1.0\n B B1 1 0.75 0.36 0.95 1.0\n B B2 1 0.25 0.64 0.45 1.0\n B B3 1 0.75 0.36 0.55 1.0\n Ru Ru4 1 0.25 0.15 0.25 1.0\n Ru Ru5 1 0.75 0.85 0.75 1.0\n", + "zmatrix": "B\nB 1 4.5\nB 1 1.8 2 24\nB 2 1.8 3 38 1 0\nRu 1 2.2 3 65 4 52\nRu 2 2.2 4 65 3 -52", + "mbid": "mb-log-kvrh-04067", + "atom_sequences": "B B B B Ru Ru", + "atom_sequences_plusplus": "B B B B Ru Ru 2.88 4.06 4.67 90 90 90", + "crystal_text_llm": "2.9 4.1 4.7\n90 90 90\nB\n0.25 0.64 0.05\nB\n0.75 0.36 0.95\nB\n0.25 0.64 0.45\nB\n0.75 0.36 0.55\nRu\n0.25 0.15 0.25\nRu\n0.75 0.85 0.75", + "slices": "B B B B Ru Ru 0 1 - o - 0 1 o o - 0 5 - o - 0 5 o o - 0 4 o o o 0 4 o + o 0 2 o o o 1 4 o o + 1 4 + o + 1 5 o - o 1 5 o o o 1 3 o o o 2 3 - o o 2 3 o o o 2 5 - o o 2 5 o o o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o " + }, + { + "local_env": "R-3m\nRb (1a) [Rb][Se][Rb].[Rb][Se][Rb].[Se][Rb].[Se][Rb].[Se][Rb].[Se]\nTb (1b) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nSe (2c) [Tb][Se][Tb].[Rb][Rb].[Rb].[Tb]", + "composition": "RbSe2Tb", + "cif_symmetrized": "data_RbTbSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 24.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural RbTbSe2\n_chemical_formula_sum 'Rb3 Tb3 Se6'\n_cell_volume 377.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.0 1.0\n Tb Tb1 3 -0.0 -0.0 0.5 1.0\n Se Se2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_RbTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.37\n_cell_length_b 8.37\n_cell_length_c 8.37\n_cell_angle_alpha 29.51\n_cell_angle_beta 29.51\n_cell_angle_gamma 29.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTbSe2\n_chemical_formula_sum 'Rb1 Tb1 Se2'\n_cell_volume 125.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n Tb Tb3 1 0.5 0.5 0.5 1.0\n Se Se0 1 0.23 0.23 0.23 1.0\n Se Se1 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "Rb\nTb 1 12.0\nSe 1 5.6 2 0\nSe 2 6.4 3 180 1 90", + "mbid": "mb-log-kvrh-04073", + "atom_sequences": "Rb Tb Se Se", + "atom_sequences_plusplus": "Rb Tb Se Se 8.37 8.37 8.37 29 29 29", + "crystal_text_llm": "8.4 8.4 8.4\n29 29 29\nRb\n0.00 0.00 0.00\nTb\n0.50 0.50 0.50\nSe\n0.23 0.23 0.23\nSe\n0.77 0.77 0.77", + "slices": "Rb Tb Se Se 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "I4/mmm\nMo (1a) [Be]1[Be][Be][Be][Be][Be][Be]1.[Be][Mo]([Be])[Be].[Be][Be][Be][Be][Be][Be][Be].[Be].[Be].[Be]\nBe (4f) [Be][Be][Be][Be][Be][Be][Be][Be][Mo].[Be][Mo].[Be].[Be]\nBe (4i) [Be][Be][Be][Be][Be][Be][Be][Mo].[Be][Be].[Be][Be].[Be][Be].[Be]\nBe (4j) [Be][Mo][Be][Be][Be][Be][Be][Be][Be][Mo][Be].[Be][Be]", + "composition": "Be12Mo", + "cif_symmetrized": "data_Be12Mo\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Be12Mo\n_chemical_formula_sum 'Be24 Mo2'\n_cell_volume 218.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.0 0.21 0.5 1.0\n Be Be1 8 0.0 0.35 0.0 1.0\n Be Be2 8 0.25 0.25 0.25 1.0\n Mo Mo3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Be12Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 5.52\n_cell_length_c 5.52\n_cell_angle_alpha 81.69\n_cell_angle_beta 67.66\n_cell_angle_gamma 67.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be12Mo\n_chemical_formula_sum 'Be12 Mo1'\n_cell_volume 109.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.5 0.0 0.5 1.0\n Be Be1 1 0.0 0.5 0.0 1.0\n Be Be2 1 0.5 0.5 0.0 1.0\n Be Be3 1 0.0 0.0 0.5 1.0\n Be Be4 1 0.35 0.65 0.65 1.0\n Be Be5 1 0.0 0.35 0.65 1.0\n Be Be6 1 0.0 0.65 0.35 1.0\n Be Be7 1 0.65 0.35 0.35 1.0\n Be Be8 1 0.29 0.21 0.21 1.0\n Be Be9 1 0.5 0.79 0.21 1.0\n Be Be10 1 0.5 0.21 0.79 1.0\n Be Be11 1 0.71 0.79 0.79 1.0\n Mo Mo12 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Be\nBe 1 4.2\nBe 2 2.1 1 60\nBe 1 2.1 2 60 3 180\nBe 3 3.6 1 60 2 110\nBe 4 2.2 1 62 5 -10\nBe 6 2.2 2 36 3 65\nBe 5 2.2 3 36 1 36\nBe 1 2.1 2 8 4 90\nBe 3 2.1 7 65 5 -43\nBe 1 2.1 6 65 8 71\nBe 5 2.3 10 101 11 113\nMo 9 2.6 4 71 2 -55", + "mbid": "mb-log-kvrh-04091", + "atom_sequences": "Be Be Be Be Be Be Be Be Be Be Be Be Mo", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be Be Be Be Be Mo 4.2 5.52 5.52 81 67 67", + "crystal_text_llm": "4.2 5.5 5.5\n81 67 67\nBe\n0.50 0.00 0.50\nBe\n0.00 0.50 0.00\nBe\n0.50 0.50 0.00\nBe\n0.00 0.00 0.50\nBe\n0.35 0.65 0.65\nBe\n0.00 0.35 0.65\nBe\n0.00 0.65 0.35\nBe\n0.65 0.35 0.35\nBe\n0.29 0.21 0.21\nBe\n0.50 0.79 0.21\nBe\n0.50 0.21 0.79\nBe\n0.71 0.79 0.79\nMo\n0.00 0.00 0.00", + "slices": "Be Be Be Be Be Be Be Be Be Be Be Be Mo 0 9 o - o 0 4 o - o 0 8 o o o 0 3 o o o 0 3 + o o 0 5 o o o 0 6 + - o 0 11 o - o 0 7 o o o 0 10 o o o 0 12 + o o 0 12 o o + 1 5 o o - 1 7 - o o 1 2 - o o 1 2 o o o 1 11 - o - 1 9 - o o 1 10 o o - 1 8 o o o 1 4 o o - 1 6 o o o 1 12 o + o 1 12 o o o 2 10 o o - 2 8 o o o 2 4 o o - 2 6 o o o 2 5 + o - 2 7 o o o 2 11 o o - 2 9 o o o 2 12 + o o 2 12 o + o 3 6 o - o 3 11 - - o 3 7 - o o 3 10 - o o 3 9 o - o 3 4 o - o 3 8 o o o 3 5 o o o 3 12 o o + 3 12 o o o 4 5 o o o 4 5 + o o 4 10 o o o 4 6 o o o 4 6 + o o 4 11 - o o 4 11 o o o 4 12 o + + 4 7 o o o 4 9 o o o 5 10 - o o 5 10 o o o 5 12 o o + 5 7 - o o 5 7 o o o 5 11 - o o 5 8 o o o 5 6 o o o 6 7 - o o 6 7 o o o 6 9 - o o 6 9 o o o 6 11 - o o 6 8 o o o 6 12 o + o 7 8 o o o 7 8 + o o 7 10 o o o 7 12 + o o 7 9 o o o 8 9 o - o 8 10 o o - 8 12 + o o 8 12 o o o 9 11 o o - 9 12 + + o 9 12 o + o 10 11 o - o 10 12 + o + 10 12 o o + 11 12 + + + 11 12 o + + " + }, + { + "local_env": "P6_3/mmc\nTh (2b) [Hg]12[Hg@]34[Th]5672[Hg@@]21[Th]184([Hg@]7([Hg]35)[Hg]62)[Hg@]23[Hg]4[Hg@@]58[Th]6734[Hg@@]1([Hg]26)[Hg]57\nHg (4f) [Th]12[Th]345[Hg]671[Hg]1895[Hg]523[Th]2[Th]385[Hg]4[Th]471[Th]6[Hg]9234", + "composition": "Hg4Th2", + "cif_symmetrized": "data_ThHg2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ThHg2\n_chemical_formula_sum 'Th2 Hg4'\n_cell_volume 158.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.25 1.0\n Hg Hg1 4 0.33 0.67 0.04 1.0\n", + "cif_p1": "data_ThHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThHg2\n_chemical_formula_sum 'Th2 Hg4'\n_cell_volume 158.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.25 1.0\n Th Th5 1 0.0 0.0 0.75 1.0\n Hg Hg0 1 0.33 0.67 0.04 1.0\n Hg Hg1 1 0.67 0.33 0.54 1.0\n Hg Hg2 1 0.67 0.33 0.96 1.0\n Hg Hg3 1 0.33 0.67 0.46 1.0\n", + "zmatrix": "Th\nTh 1 3.8\nHg 1 3.2 2 119\nHg 2 3.2 1 61 3 -60\nHg 4 3.1 2 61 1 180\nHg 4 2.9 3 40 1 -94", + "mbid": "mb-log-kvrh-04111", + "atom_sequences": "Th Th Hg Hg Hg Hg", + "atom_sequences_plusplus": "Th Th Hg Hg Hg Hg 4.93 4.93 7.52 90 90 120", + "crystal_text_llm": "4.9 4.9 7.5\n90 90 120\nTh\n0.00 0.00 0.25\nTh\n0.00 0.00 0.75\nHg\n0.33 0.67 0.04\nHg\n0.67 0.33 0.54\nHg\n0.67 0.33 0.96\nHg\n0.33 0.67 0.46", + "slices": "Th Th Hg Hg Hg Hg 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - + 1 2 o - + 1 2 o o + 1 3 - o o 1 3 - - o 1 3 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o - 2 4 o o - 2 4 o + - 2 5 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o o " + }, + { + "local_env": "P-3m1\nZr (1a) [Se][Zr]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se]1[Zr]2[Zr]1[Zr]2", + "composition": "Se2Zr", + "cif_symmetrized": "data_ZrSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural ZrSe2\n_chemical_formula_sum 'Zr1 Se2'\n_cell_volume 83.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_ZrSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSe2\n_chemical_formula_sum 'Zr1 Se2'\n_cell_volume 83.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.76 1.0\n Se Se1 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Zr\nSe 1 5.5\nSe 1 2.7 2 46", + "mbid": "mb-log-kvrh-04120", + "atom_sequences": "Zr Se Se", + "atom_sequences_plusplus": "Zr Se Se 3.8 3.8 6.69 90 90 120", + "crystal_text_llm": "3.8 3.8 6.7\n90 90 119\nZr\n0.00 0.00 0.00\nSe\n0.67 0.33 0.76\nSe\n0.33 0.67 0.24", + "slices": "Zr Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "P2_13\nAu (12b) [Au]12[Au]345[Al]678[Au]9%102[Au@]21[Au@]1%11[Al@@]92[Au@@]8%10[Au@@]36[Au]2357[Al@@]54[Au@@]12[Au@@]%1135\nAl (4a) [Au]123[Au]456[Au]7891[Au]1%103[Al]3%11%129[Au]9%1324[Au]245[Au]567[Au]68[Au]7%10%11[Au]13%13[Au]92[Au]%124567\nAu (4a) [Au]12[Au]3[Au]1[Au]145[Al@@]67[Au]892[Au@]2%10[Al@]%118[Au]8%123[Au]169%11[Al@]4%12[Au@@]28[Au@@]57%10", + "composition": "Al4Au16", + "cif_symmetrized": "data_AlAu4\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural AlAu4\n_chemical_formula_sum 'Al4 Au16'\n_cell_volume 351.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.06 0.06 0.06 1.0\n Au Au1 12 0.05 0.89 0.71 1.0\n Au Au2 4 0.18 0.82 0.32 1.0\n", + "cif_p1": "data_AlAu4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAu4\n_chemical_formula_sum 'Al4 Au16'\n_cell_volume 351.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.06 0.06 0.06 1.0\n Al Al1 1 0.44 0.94 0.56 1.0\n Al Al2 1 0.56 0.44 0.94 1.0\n Al Al3 1 0.94 0.56 0.44 1.0\n Au Au4 1 0.68 0.68 0.68 1.0\n Au Au5 1 0.82 0.32 0.18 1.0\n Au Au6 1 0.18 0.82 0.32 1.0\n Au Au7 1 0.32 0.18 0.82 1.0\n Au Au8 1 0.79 0.95 0.39 1.0\n Au Au9 1 0.39 0.79 0.95 1.0\n Au Au10 1 0.95 0.39 0.79 1.0\n Au Au11 1 0.55 0.61 0.29 1.0\n Au Au12 1 0.89 0.71 0.05 1.0\n Au Au13 1 0.05 0.89 0.71 1.0\n Au Au14 1 0.11 0.21 0.45 1.0\n Au Au15 1 0.61 0.29 0.55 1.0\n Au Au16 1 0.45 0.11 0.21 1.0\n Au Au17 1 0.29 0.55 0.61 1.0\n Au Au18 1 0.21 0.45 0.11 1.0\n Au Au19 1 0.71 0.05 0.89 1.0\n", + "zmatrix": "Al\nAl 1 7.6\nAl 2 4.5 1 73\nAl 2 4.5 3 60 1 -80\nAu 3 2.6 4 31 2 -19\nAu 4 2.6 5 116 1 -4\nAu 2 2.6 5 116 1 -4\nAu 3 2.6 5 116 1 -4\nAu 2 2.8 5 65 4 -29\nAu 3 2.8 5 65 2 -29\nAu 4 2.8 5 65 3 -29\nAu 6 2.9 4 64 9 -33\nAu 4 2.9 9 61 12 71\nAu 2 2.9 10 61 7 38\nAu 1 2.9 8 17 12 -78\nAu 8 2.9 3 64 11 -33\nAu 16 2.9 1 22 15 169\nAu 15 2.9 7 41 2 12\nAu 12 2.9 1 22 15 -103\nAu 3 2.9 11 61 16 71", + "mbid": "mb-log-kvrh-04121", + "atom_sequences": "Al Al Al Al Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Al Al Al Al Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au 7.05 7.05 7.05 90 90 90", + "crystal_text_llm": "7.1 7.1 7.1\n90 90 90\nAl\n0.06 0.06 0.06\nAl\n0.44 0.94 0.56\nAl\n0.56 0.44 0.94\nAl\n0.94 0.56 0.44\nAu\n0.68 0.68 0.68\nAu\n0.82 0.32 0.18\nAu\n0.18 0.82 0.32\nAu\n0.32 0.18 0.82\nAu\n0.79 0.95 0.39\nAu\n0.39 0.79 0.95\nAu\n0.95 0.39 0.79\nAu\n0.55 0.61 0.29\nAu\n0.89 0.71 0.05\nAu\n0.05 0.89 0.71\nAu\n0.11 0.21 0.45\nAu\n0.61 0.29 0.55\nAu\n0.45 0.11 0.21\nAu\n0.29 0.55 0.61\nAu\n0.21 0.45 0.11\nAu\n0.71 0.05 0.89", + "slices": "Al Al Al Al Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au 0 13 o - - 0 19 - o - 0 12 - - o 0 8 - - o 0 10 - o - 0 5 - o o 0 9 o - - 0 6 o - o 0 7 o o - 0 18 o o o 0 16 o o o 0 14 o o o 1 6 o o o 1 17 o o o 1 13 o o o 1 9 o o o 1 14 o + o 1 7 o + o 1 11 o o o 1 4 o o o 1 16 o + o 1 15 o + o 1 8 o o o 1 19 o + o 2 7 o o o 2 16 o o + 2 17 o o o 2 18 o o + 2 11 o o + 2 9 o o o 2 19 o o o 2 15 o o o 2 10 o o o 2 5 o o + 2 4 o o o 2 12 o o + 3 5 o o o 3 15 o o o 3 12 o o o 3 11 o o o 3 8 o o o 3 4 o o o 3 18 + o o 3 17 + o o 3 14 + o o 3 10 o o o 3 6 + o o 3 13 + o o 4 17 o o o 4 15 o o o 4 11 o o o 4 9 o o o 4 10 o o o 4 8 o o o 4 13 + o o 4 19 o + o 4 12 o o + 5 19 o o - 5 16 o o o 5 15 o o o 5 8 o - o 5 11 o o o 5 14 + o o 5 18 + o o 5 12 o o o 5 10 o o - 6 12 - o o 6 14 o + o 6 13 o o o 6 8 - o o 6 18 o o o 6 11 o o o 6 9 o o - 6 17 o o o 6 16 o + o 7 13 o - o 7 17 o o o 7 14 o o o 7 10 - o o 7 18 o o + 7 16 o o + 7 19 o o o 7 9 o - o 7 15 o o o 8 11 o o o 8 16 o + o 8 15 o + o 8 12 o o o 8 13 + o o 8 14 + + o 9 17 o o o 9 18 o o + 9 13 o o o 9 11 o o + 9 19 o + o 9 16 o + + 10 15 o o o 10 19 o o o 10 12 o o + 10 14 + o o 10 17 + o o 10 18 + o + 11 18 o o o 11 17 o o o 11 15 o o o 11 12 o o o 12 19 o + - 12 18 + o o 12 13 + o - 13 19 - + o 13 17 o o o 13 14 o + o 14 16 o o o 14 18 o o o 14 17 o o o 15 16 o o o 15 17 o o o 15 19 o o o 16 18 o o o 16 19 o o - " + }, + { + "local_env": "P-6m2\nMg (1a) P1=[Co]P=[Co]P([Co]1)[Mg]P1[Co]P=[Co]P=[Co]1\nP (1c) [Co]1234P567[Co]891[Co]125[Co]236[Co@]35[Co@]91[Co@]15[Co]478[Co@]231\nCo (3j) [Co]12[Co]3P452[Co]2678P1[Co@]16[Co](P32)P8[Co]5[Co]4P71\nP (3k) [Co]1[Co][Co@]23[Mg][Co]451[Mg]P125[Co]4[Co]31\nCo (3k) [Mg]1P234[Mg]P561[Co]1784[Co@@]45P598[Co]3[Co]385[Co]2P273[Co@@]61[Co]4982", + "composition": "Co6MgP4", + "cif_symmetrized": "data_Mg(Co3P2)2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg(Co3P2)2\n_chemical_formula_sum 'Mg1 Co6 P4'\n_cell_volume 125.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.2 0.4 0.5 1.0\n Co Co2 3 0.53 0.07 0.0 1.0\n P P3 3 0.37 0.19 0.5 1.0\n P P4 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Mg(Co3P2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(Co3P2)2\n_chemical_formula_sum 'Mg1 Co6 P4'\n_cell_volume 125.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Co Co5 1 0.2 0.8 0.5 1.0\n Co Co6 1 0.2 0.4 0.5 1.0\n Co Co7 1 0.53 0.07 0.0 1.0\n Co Co8 1 0.93 0.47 0.0 1.0\n Co Co9 1 0.53 0.47 0.0 1.0\n Co Co10 1 0.6 0.8 0.5 1.0\n P P1 1 0.81 0.19 0.5 1.0\n P P2 1 0.37 0.19 0.5 1.0\n P P3 1 0.33 0.67 0.0 1.0\n P P4 1 0.81 0.63 0.5 1.0\n", + "zmatrix": "Mg\nCo 1 5.0\nCo 2 2.7 1 24\nCo 1 3.3 3 84 2 130\nCo 4 2.6 3 90 1 151\nCo 4 2.6 5 60 3 24\nCo 6 2.6 2 38 3 -110\nP 5 2.3 4 56 6 119\nP 3 2.2 6 56 4 21\nP 2 2.3 3 54 7 65\nP 7 2.2 6 56 5 -21", + "mbid": "mb-log-kvrh-04128", + "atom_sequences": "Mg Co Co Co Co Co Co P P P P", + "atom_sequences_plusplus": "Mg Co Co Co Co Co Co P P P P 6.57 6.57 3.36 90 90 120", + "crystal_text_llm": "6.6 6.6 3.4\n90 90 119\nMg\n0.00 0.00 0.00\nCo\n0.20 0.80 0.50\nCo\n0.20 0.40 0.50\nCo\n0.53 0.07 0.00\nCo\n0.93 0.47 0.00\nCo\n0.53 0.47 0.00\nCo\n0.60 0.80 0.50\nP\n0.81 0.19 0.50\nP\n0.37 0.19 0.50\nP\n0.33 0.67 0.00\nP\n0.81 0.63 0.50", + "slices": "Mg Co Co Co Co Co Co P P P P 0 10 - - - 0 10 - - o 0 6 - - - 0 6 - - o 0 7 - o - 0 7 - o o 0 1 o - - 0 1 o - o 0 8 o o - 0 8 o o o 0 2 o o - 0 2 o o o 1 4 - o o 1 4 - o + 1 10 - o o 1 8 o + o 1 9 o o o 1 9 o o + 1 2 o o o 1 3 o + o 1 3 o + + 1 6 o o o 2 7 - o o 2 4 - o o 2 4 - o + 2 8 o o o 2 9 o o o 2 9 o o + 2 5 o o o 2 5 o o + 2 6 o o o 3 9 o - o 3 8 o o - 3 8 o o o 3 5 o o o 3 6 o - - 3 6 o - o 3 7 o o - 3 7 o o o 3 4 o o o 4 10 o o - 4 10 o o o 4 5 o o o 4 7 o o - 4 7 o o o 4 9 + o o 5 8 o o - 5 8 o o o 5 6 o o - 5 6 o o o 5 9 o o o 5 10 o o - 5 10 o o o 6 9 o o o 6 9 o o + 6 10 o o o 6 7 o + o " + }, + { + "local_env": "Pnma\nMg (4c) [Mg]1[Pd@]23[Mg][Pd@]41[Pd]1[Pd@@]56[Pd]2[Pd]275[Pd]3[Pd@]32[Pd@]4([Pd@@]163)[Mg]7\nPd (4c) [Mg]1[Pd]2[Mg][Pd]345[Mg][Pd]1[Pd]2[Pd]123[Mg][Pd]5[Pd]2[Pd]4[Mg]1\nPd (4c) [Mg]1[Pd][Pd][Pd@]23[Mg][Pd@]45[Mg][Pd]([Pd]1)[Pd@@]([Mg]2)([Pd]34)[Mg]5", + "composition": "Mg4Pd8", + "cif_symmetrized": "data_MgPd2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.53\n_cell_length_b 4.19\n_cell_length_c 8.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MgPd2\n_chemical_formula_sum 'Mg4 Pd8'\n_cell_volume 189.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.17 0.75 0.4 1.0\n Pd Pd1 4 0.07 0.75 0.74 1.0\n Pd Pd2 4 0.16 0.75 0.07 1.0\n", + "cif_p1": "data_MgPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 5.53\n_cell_length_c 8.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPd2\n_chemical_formula_sum 'Mg4 Pd8'\n_cell_volume 189.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.67 0.9 1.0\n Mg Mg1 1 0.25 0.33 0.1 1.0\n Mg Mg2 1 0.75 0.17 0.6 1.0\n Mg Mg3 1 0.25 0.83 0.4 1.0\n Pd Pd4 1 0.75 0.66 0.57 1.0\n Pd Pd5 1 0.25 0.34 0.43 1.0\n Pd Pd6 1 0.75 0.16 0.93 1.0\n Pd Pd7 1 0.25 0.84 0.07 1.0\n Pd Pd8 1 0.75 0.57 0.24 1.0\n Pd Pd9 1 0.25 0.43 0.76 1.0\n Pd Pd10 1 0.75 0.07 0.26 1.0\n Pd Pd11 1 0.25 0.93 0.74 1.0\n", + "zmatrix": "Mg\nMg 1 7.2\nMg 1 3.7 2 36\nMg 2 3.7 3 64 1 0\nPd 1 2.7 4 30 3 47\nPd 2 2.7 3 30 4 -47\nPd 3 2.7 1 49 5 -180\nPd 4 2.7 2 49 6 180\nPd 2 2.7 5 31 4 105\nPd 1 2.7 6 31 3 -105\nPd 9 2.8 3 48 2 -50\nPd 10 2.8 4 48 1 50", + "mbid": "mb-log-kvrh-04131", + "atom_sequences": "Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd 4.19 5.53 8.19 90 90 90", + "crystal_text_llm": "4.2 5.5 8.2\n90 90 90\nMg\n0.75 0.67 0.90\nMg\n0.25 0.33 0.10\nMg\n0.75 0.17 0.60\nMg\n0.25 0.83 0.40\nPd\n0.75 0.66 0.57\nPd\n0.25 0.34 0.43\nPd\n0.75 0.16 0.93\nPd\n0.25 0.84 0.07\nPd\n0.75 0.57 0.24\nPd\n0.25 0.43 0.76\nPd\n0.75 0.07 0.26\nPd\n0.25 0.93 0.74", + "slices": "Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd 0 9 o o o 0 9 + o o 0 1 o o + 0 1 + o + 0 11 o o o 0 11 + o o 0 7 o o + 0 7 + o + 0 4 o o o 0 8 o o + 0 6 o o o 0 6 o + o 1 6 - o - 1 6 o o - 1 10 - o o 1 10 o o o 1 8 - o o 1 8 o o o 1 7 o - o 1 7 o o o 1 9 o o - 1 5 o o o 2 3 o - o 2 3 + - o 2 11 o - o 2 11 + - o 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 10 o o o 2 4 o - o 2 4 o o o 2 6 o o o 3 8 - o o 3 8 o o o 3 4 - o o 3 4 o o o 3 10 - + o 3 10 o + o 3 5 o o o 3 5 o + o 3 7 o o o 3 11 o o o 4 5 o o o 4 5 + o o 4 9 o o o 4 9 + o o 4 11 o o o 4 11 + o o 4 8 o o o 5 10 - o o 5 10 o o o 5 8 - o o 5 8 o o o 5 9 o o o 6 11 o - o 6 11 + - o 6 7 o - + 6 7 + - + 6 9 o o o 6 9 + o o 6 10 o o + 7 8 - o o 7 8 o o o 7 10 - + o 7 10 o + o 7 11 o o - 8 10 o o o 8 10 o + o 9 11 o - o 9 11 o o o " + }, + { + "local_env": "P-3m1\nTi (1a) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Te][Ti]([Te][Ti]([Te])[Te])[Te].[Te][Ti][Te]", + "composition": "Te2Ti", + "cif_symmetrized": "data_TiTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural TiTe2\n_chemical_formula_sum 'Ti1 Te2'\n_cell_volume 84.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTe2\n_chemical_formula_sum 'Ti1 Te2'\n_cell_volume 84.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.67 0.33 0.75 1.0\n Te Te2 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ti\nTe 1 5.5\nTe 1 2.8 2 44", + "mbid": "mb-log-kvrh-04135", + "atom_sequences": "Ti Te Te", + "atom_sequences_plusplus": "Ti Te Te 3.78 3.78 6.82 90 90 120", + "crystal_text_llm": "3.8 3.8 6.8\n90 90 120\nTi\n0.00 0.00 0.00\nTe\n0.67 0.33 0.75\nTe\n0.33 0.67 0.25", + "slices": "Ti Te Te 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "P4/nmm\nF (2a) S1[Tb]2[Tb]1S2.F[Tb]1(F)S[Tb](S1)(F)(F)F\nTb (2c) F[Tb]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Tb]1(F)S[Tb]234[S]1([Tb]S3)([Tb]S2)[Tb](S4)(F)F", + "composition": "F2S2Tb2", + "cif_symmetrized": "data_TbSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbSF\n_chemical_formula_sum 'Tb2 S2 F2'\n_cell_volume 99.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSF\n_chemical_formula_sum 'Tb2 S2 F2'\n_cell_volume 99.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.75 0.75 0.77 1.0\n Tb Tb5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Tb\nTb 1 4.6\nS 1 2.8 2 36\nS 2 2.8 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", + "mbid": "mb-log-kvrh-04136", + "atom_sequences": "Tb Tb S S F F", + "atom_sequences_plusplus": "Tb Tb S S F F 3.81 3.81 6.88 90 90 90", + "crystal_text_llm": "3.8 3.8 6.9\n90 90 90\nTb\n0.75 0.75 0.77\nTb\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Tb Tb S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nTi (1a) [Cu]1[Cu]2[Cu]34[Cu][Cu]5[Cu]61[Cu]1[Ti]725([Cu]6[Cu]37)[Cu]41\nTi (2e) [Cu]1234[Ti]5678[Cu]9%104[Cu]4%115[Ti@@]51[Ti]1%12%133[Ti@@]32[Ti]2%1461[Cu]793[Ti@]1%14[Cu]38%10[Ti@]6%11[Ti]745%12[Cu@]%132[Ti]1367\nCu (2e) [Cu]12[Ti@]34[Cu]5[Cu]6781[Cu]3[Ti]138[Ti@@]82[Ti]27([Cu]46)[Ti@]18[Ti@]532\nCu (2e) [Cu]12[Ti@]34[Cu]5[Cu]6782[Ti]291[Cu@@]1%10[Ti@]2([Cu]36)[Ti@@]%10([Cu]47)[Ti]5891", + "composition": "Cu4Ti3", + "cif_symmetrized": "data_Ti3Cu4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 19.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti3Cu4\n_chemical_formula_sum 'Ti6 Cu8'\n_cell_volume 195.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.29 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Cu Cu2 4 0.0 0.0 0.13 1.0\n Cu Cu3 4 0.0 0.0 0.43 1.0\n", + "cif_p1": "data_Ti3Cu4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 10.18\n_cell_angle_alpha 98.87\n_cell_angle_beta 98.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Cu4\n_chemical_formula_sum 'Ti3 Cu4'\n_cell_volume 97.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.71 0.71 0.41 1.0\n Ti Ti1 1 0.29 0.29 0.59 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.57 0.57 0.14 1.0\n Cu Cu4 1 0.43 0.43 0.86 1.0\n Cu Cu5 1 0.87 0.87 0.73 1.0\n Cu Cu6 1 0.13 0.13 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 4.7 2 99\nCu 3 2.6 1 30 2 180\nCu 2 2.7 1 127 4 -180\nCu 5 2.6 2 60 1 0\nCu 4 2.6 1 60 3 0", + "mbid": "mb-log-kvrh-04138", + "atom_sequences": "Ti Ti Ti Cu Cu Cu Cu", + "atom_sequences_plusplus": "Ti Ti Ti Cu Cu Cu Cu 3.14 3.14 10.18 98 98 90", + "crystal_text_llm": "3.1 3.1 10.2\n98 98 90\nTi\n0.71 0.71 0.41\nTi\n0.29 0.29 0.59\nTi\n0.00 0.00 0.00\nCu\n0.57 0.57 0.14\nCu\n0.43 0.43 0.86\nCu\n0.87 0.87 0.73\nCu\n0.13 0.13 0.27", + "slices": "Ti Ti Ti Cu Cu Cu Cu 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 1 o + o 1 1 + o o 1 4 o o o 2 5 - - - 2 4 - - - 2 4 - o - 2 4 o - - 2 4 o o - 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 6 o o o 3 4 o o - 3 6 o o o 3 6 o + o 3 6 + o o 3 6 + + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@@]123[Y@]45[Y@]61[Rh@@]14[Y]4789[Rh@@]%106[Y]6%112[Y]2%123[Rh@]35[Y]5%1317[Rh]14%11%12[Y]4735[Rh@]62[Y]8%1014[Rh@@]9%137\nY (1b) [Rh]12[Y@]34[Rh]5[Y@]61[Rh@@]17[Y@@]85[Rh@@]53[Y]39%101[Rh@@]14[Y@]42[Rh@@]63[Y@@]27[Rh@@]94[Y@]51[Rh@]8%102", + "composition": "RhY", + "cif_symmetrized": "data_YRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YRh\n_chemical_formula_sum 'Y1 Rh1'\n_cell_volume 40.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRh\n_chemical_formula_sum 'Y1 Rh1'\n_cell_volume 40.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Y\nRh 1 3.0", + "mbid": "mb-log-kvrh-04149", + "atom_sequences": "Y Rh", + "atom_sequences_plusplus": "Y Rh 3.44 3.44 3.44 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nY\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Y Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nCe (1a) [Ce@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@]3([Ni]%17%18%192[Ni]2%20%12([Ni@]%101[Ni@]3%19%20)[Ni@]9%11[Ni@@]%182[Ni@]7%17[Ni@@]%13%15[Ni@@]685)[Ni@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Ce]89%102[Ni]2%11%121[Ce]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ce]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[Ce]567[Ni]89%102[Ce]2%111[Ni]1%12%133[Ni]3%1445[Ce]456[Ni]6%1578[Ni]789%11[Ce]921[Ni]%13%144([Ni]%10%12367)[Ni]5%1589", + "composition": "CeNi5", + "cif_symmetrized": "data_CeNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeNi5\n_chemical_formula_sum 'Ce1 Ni5'\n_cell_volume 81.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CeNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeNi5\n_chemical_formula_sum 'Ce1 Ni5'\n_cell_volume 81.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce5 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.67 0.33 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nNi 1 3.1\nNi 2 2.4 1 59\nNi 1 2.8 3 60 2 -121\nNi 4 2.4 1 73 2 82\nNi 2 2.4 5 30 3 -59", + "mbid": "mb-log-kvrh-04151", + "atom_sequences": "Ce Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ce Ni Ni Ni Ni Ni 4.87 4.87 3.99 90 90 120", + "crystal_text_llm": "4.9 4.9 4.0\n90 90 120\nCe\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50", + "slices": "Ce Ni Ni Ni Ni Ni 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "Pnma\nGe (4c) [Ge]1[Ni]2[Ge][Ni]3[Ge@@]45[Ni]1[Ni][Ni@@]24[Ni]35\nNi (4c) [Ni]1[Ge]2[Ni]3[Ge][Ni]4562[Ge@@]1([Ni][Ge]34)[Ni]([Ge]5)[Ge]6", + "composition": "Ge4Ni4", + "cif_symmetrized": "data_NiGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.37\n_cell_length_b 3.5\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NiGe\n_chemical_formula_sum 'Ni4 Ge4'\n_cell_volume 109.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.01 0.25 0.81 1.0\n Ge Ge1 4 0.19 0.25 0.41 1.0\n", + "cif_p1": "data_NiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 5.37\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiGe\n_chemical_formula_sum 'Ni4 Ge4'\n_cell_volume 109.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.25 0.51 0.31 1.0\n Ni Ni1 1 0.75 0.49 0.69 1.0\n Ni Ni2 1 0.25 0.01 0.19 1.0\n Ni Ni3 1 0.75 0.99 0.81 1.0\n Ge Ge4 1 0.25 0.69 0.91 1.0\n Ge Ge5 1 0.75 0.31 0.09 1.0\n Ge Ge6 1 0.25 0.19 0.59 1.0\n Ge Ge7 1 0.75 0.81 0.41 1.0\n", + "zmatrix": "Ni\nNi 1 2.8\nNi 1 2.8 2 100\nNi 2 2.8 1 100 3 180\nGe 2 2.4 4 56 1 -80\nGe 1 2.4 3 56 2 80\nGe 1 2.4 2 56 3 40\nGe 2 2.4 1 56 4 -40", + "mbid": "mb-log-kvrh-04157", + "atom_sequences": "Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ge Ge Ge Ge 3.5 5.37 5.82 90 90 90", + "crystal_text_llm": "3.5 5.4 5.8\n90 90 90\nNi\n0.25 0.51 0.31\nNi\n0.75 0.49 0.69\nNi\n0.25 0.01 0.19\nNi\n0.75 0.99 0.81\nGe\n0.25 0.69 0.91\nGe\n0.75 0.31 0.09\nGe\n0.25 0.19 0.59\nGe\n0.75 0.81 0.41", + "slices": "Ni Ni Ni Ni Ge Ge Ge Ge 0 5 - o o 0 5 o o o 0 1 - o o 0 1 o o o 0 7 - o o 0 7 o o o 0 2 o o o 0 2 o + o 0 6 o o o 0 4 o o - 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 5 o o + 1 3 o - o 1 3 o o o 1 7 o o o 2 3 - - - 2 3 o - - 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 4 o - - 2 6 o o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 7 o o o 3 5 o + + 4 5 - o + 4 5 o o + 6 7 - - o 6 7 o - o " + }, + { + "local_env": "P-3m1\nYb (1a) [Mg]1[Sb]2[Mg][Sb]3[Yb]452([Sb]1[Mg]3)[Sb]1[Mg][Sb]5[Mg][Sb]4[Mg]1\nSb (2d) [Mg][Sb]([Mg])[Mg].[Mg].[Yb].[Yb].[Yb]\nMg (2d) [Sb][Mg][Sb]1[Mg][Sb][Mg][Sb][Mg]1", + "composition": "Mg2Sb2Yb", + "cif_symmetrized": "data_Yb(MgSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Yb(MgSb)2\n_chemical_formula_sum 'Yb1 Mg2 Sb2'\n_cell_volume 143.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Mg Mg1 2 0.33 0.67 0.37 1.0\n Sb Sb2 2 0.33 0.67 0.76 1.0\n", + "cif_p1": "data_Yb(MgSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(MgSb)2\n_chemical_formula_sum 'Yb1 Mg2 Sb2'\n_cell_volume 143.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.0 1.0\n Mg Mg0 1 0.33 0.67 0.37 1.0\n Mg Mg1 1 0.67 0.33 0.63 1.0\n Sb Sb2 1 0.33 0.67 0.76 1.0\n Sb Sb3 1 0.67 0.33 0.24 1.0\n", + "zmatrix": "Yb\nMg 1 3.9\nMg 2 3.4 1 98\nSb 3 2.9 2 56 1 -142\nSb 2 2.9 3 56 1 -38", + "mbid": "mb-log-kvrh-04164", + "atom_sequences": "Yb Mg Mg Sb Sb", + "atom_sequences_plusplus": "Yb Mg Mg Sb Sb 4.68 4.68 7.55 90 90 120", + "crystal_text_llm": "4.7 4.7 7.5\n90 90 119\nYb\n0.00 0.00 0.00\nMg\n0.33 0.67 0.37\nMg\n0.67 0.33 0.63\nSb\n0.33 0.67 0.76\nSb\n0.67 0.33 0.24", + "slices": "Yb Mg Mg Sb Sb 0 3 - - - 0 3 o - - 0 3 o o - 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - 0 4 - o o 0 4 - - o 0 4 o o o 1 4 - o o 1 4 o o o 1 4 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "I4_1/a\nY (2a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nPd (4d) [O][Pd]([O])([O])[O]\nO (8f) [Pd]O[Pd].[Y][Y]", + "composition": "O8Pd4Y2", + "cif_symmetrized": "data_Y(PdO2)2\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 10.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Y(PdO2)2\n_chemical_formula_sum 'Y4 Pd8 O16'\n_cell_volume 343.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.0 0.0 1.0\n Pd Pd1 8 0.0 0.25 0.62 1.0\n O O2 16 0.16 0.19 0.8 1.0\n", + "cif_p1": "data_Y(PdO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 6.52\n_cell_angle_alpha 116.53\n_cell_angle_beta 116.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(PdO2)2\n_chemical_formula_sum 'Y2 Pd4 O8'\n_cell_volume 171.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y8 1 0.12 0.38 0.25 1.0\n Y Y9 1 0.88 0.62 0.75 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 0.5 0.5 0.0 1.0\n Pd Pd12 1 0.0 0.0 0.5 1.0\n Pd Pd13 1 0.5 0.0 0.0 1.0\n O O0 1 0.83 0.62 0.35 1.0\n O O1 1 0.74 0.33 0.85 1.0\n O O2 1 0.12 0.02 0.85 1.0\n O O3 1 0.52 0.24 0.35 1.0\n O O4 1 0.17 0.38 0.65 1.0\n O O5 1 0.26 0.67 0.15 1.0\n O O6 1 0.48 0.76 0.65 1.0\n O O7 1 0.88 0.98 0.15 1.0\n", + "zmatrix": "Y\nY 1 3.9\nPd 2 3.5 1 56\nPd 1 3.5 2 67 3 -117\nPd 3 2.9 1 65 2 134\nPd 4 2.9 3 34 1 -125\nO 4 2.0 2 28 6 -109\nO 3 2.0 2 40 5 -76\nO 5 2.0 3 100 8 -54\nO 3 2.0 6 37 1 -43\nO 5 2.0 1 44 9 18\nO 4 2.0 1 40 7 -103\nO 2 2.3 1 38 12 69\nO 7 3.1 4 71 12 -102", + "mbid": "mb-log-kvrh-04166", + "atom_sequences": "Y Y Pd Pd Pd Pd O O O O O O O O", + "atom_sequences_plusplus": "Y Y Pd Pd Pd Pd O O O O O O O O 5.83 5.83 6.52 116 116 90", + "crystal_text_llm": "5.8 5.8 6.5\n116 116 90\nY\n0.12 0.38 0.25\nY\n0.88 0.62 0.75\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00\nPd\n0.00 0.00 0.50\nPd\n0.50 0.00 0.00\nO\n0.83 0.62 0.35\nO\n0.74 0.33 0.85\nO\n0.12 0.02 0.85\nO\n0.52 0.24 0.35\nO\n0.17 0.38 0.65\nO\n0.26 0.67 0.15\nO\n0.48 0.76 0.65\nO\n0.88 0.98 0.15", + "slices": "Y Y Pd Pd Pd Pd O O O O O O O O 0 7 - o - 0 13 - - o 0 6 - o o 0 8 o o - 0 9 o o o 0 11 o o o 0 12 o o o 0 10 o o o 1 9 o o o 1 6 o o o 1 7 o o o 1 12 o o o 1 13 o o + 1 10 + o o 1 8 + + o 1 11 + o + 2 11 o - o 2 9 o o o 2 12 o - o 2 7 o o o 3 10 o o - 3 11 o o o 3 7 o o - 3 6 o o o 4 13 - - o 4 6 - - o 4 10 o o o 4 8 o o o 5 8 o o - 5 9 o o o 5 12 o - - 5 13 o - o " + }, + { + "local_env": "Cmcm\nSr (2c) [Sr]1[Si]2[Sr][Si@]34[Sr][Si@]51[Sr][Si]1[Si@@]62[Sr][Si@]4([Sr]6)[Si@]([Sr]5)([Sr]3)[Sr]1\nSi (2c) [Sr][Si]1([Sr])([Sr])([Sr])[Si]2[Sr][Si]1[Sr]2.[Sr]", + "composition": "Si2Sr2", + "cif_symmetrized": "data_SrSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.84\n_cell_length_b 11.34\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 222.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.36 0.75 1.0\n Si Si1 4 0.0 0.06 0.75 1.0\n", + "cif_p1": "data_SrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.84\n_cell_length_c 6.16\n_cell_angle_alpha 113.1\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr2 Si2'\n_cell_volume 111.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.25 0.64 0.28 1.0\n Sr Sr3 1 0.75 0.36 0.72 1.0\n Si Si0 1 0.25 0.94 0.87 1.0\n Si Si1 1 0.75 0.06 0.13 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSi 2 3.3 1 54\nSi 1 3.3 2 54 3 -180", + "mbid": "mb-log-kvrh-04171", + "atom_sequences": "Sr Sr Si Si", + "atom_sequences_plusplus": "Sr Sr Si Si 4.05 4.84 6.16 113 90 90", + "crystal_text_llm": "4.1 4.8 6.2\n113 90 90\nSr\n0.25 0.64 0.28\nSr\n0.75 0.36 0.72\nSi\n0.25 0.94 0.87\nSi\n0.75 0.06 0.13", + "slices": "Sr Sr Si Si 0 1 - o - 0 1 o o - 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 - + + 2 3 o + + " + }, + { + "local_env": "Imm2\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nGe (1b) [Te][Ge]([Te])([Te])[Te]\nTe (2d) [Cu][Te][Cu].[Cu].[Ge]\nCu (2d) [Te][Cu]([Te])([Te])[Te]", + "composition": "Cu2GeTe3", + "cif_symmetrized": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 4.35\n_cell_length_b 12.76\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu4 Ge2 Te6'\n_cell_volume 330.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.17 0.26 1.0\n Ge Ge1 2 0.0 0.5 0.24 1.0\n Te Te2 4 0.0 0.33 0.99 1.0\n Te Te3 2 0.0 0.0 0.02 1.0\n", + "cif_p1": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.95\n_cell_length_c 7.37\n_cell_angle_alpha 113.82\n_cell_angle_beta 107.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu2 Ge1 Te3'\n_cell_volume 165.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.83 0.57 0.66 1.0\n Cu Cu1 1 0.17 0.9 0.34 1.0\n Ge Ge2 1 0.5 0.26 0.0 1.0\n Te Te3 1 0.67 0.68 0.35 1.0\n Te Te4 1 0.33 0.33 0.65 1.0\n Te Te5 1 0.0 0.98 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nGe 2 4.2 1 61\nTe 2 2.6 1 35 3 -39\nTe 1 2.6 4 108 2 53\nTe 2 2.6 4 109 3 -59", + "mbid": "mb-log-kvrh-04173", + "atom_sequences": "Cu Cu Ge Te Te Te", + "atom_sequences_plusplus": "Cu Cu Ge Te Te Te 4.35 5.95 7.37 113 107 90", + "crystal_text_llm": "4.4 6.0 7.4\n113 107 90\nCu\n0.83 0.57 0.66\nCu\n0.17 0.90 0.34\nGe\n0.50 0.26 0.00\nTe\n0.67 0.68 0.35\nTe\n0.33 0.33 0.65\nTe\n0.00 0.98 0.00", + "slices": "Cu Cu Ge Te Te Te 0 4 o o o 0 4 + o o 0 3 o o o 0 5 + o + 1 3 - o o 1 3 o o o 1 5 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 4 o o - 2 3 o o o " + }, + { + "local_env": "Pnnm\nPt (2a) [O][Pt]([O])([O])([O])([O])[O]\nO (4g) [O][Pt]O[Pt]([O])[O].[O][Pt].[O]", + "composition": "O4Pt2", + "cif_symmetrized": "data_PtO2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.55\n_cell_length_b 4.61\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 67.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.0 0.0 0.0 1.0\n O O1 4 0.14 0.76 0.5 1.0\n", + "cif_p1": "data_PtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 4.61\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 67.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt4 1 0.0 0.0 0.0 1.0\n Pt Pt5 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.74 0.64 1.0\n O O1 1 0.0 0.26 0.36 1.0\n O O2 1 0.5 0.24 0.86 1.0\n O O3 1 0.5 0.76 0.14 1.0\n", + "zmatrix": "Pt\nPt 1 3.6\nO 2 2.0 1 101\nO 1 2.0 2 28 3 -30\nO 2 2.0 4 86 3 95\nO 2 2.0 3 86 4 95", + "mbid": "mb-log-kvrh-04179", + "atom_sequences": "Pt Pt O O O O", + "atom_sequences_plusplus": "Pt Pt O O O O 3.19 4.61 4.55 90 90 90", + "crystal_text_llm": "3.2 4.6 4.6\n90 90 90\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.00 0.74 0.64\nO\n0.00 0.26 0.36\nO\n0.50 0.24 0.86\nO\n0.50 0.76 0.14", + "slices": "Pt Pt O O O O 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 2 o - - 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 + o o 1 4 o o o 1 5 o o o " + }, + { + "local_env": "P-62m\nRh (2c) [Rh]12[Ti]345[In]6[Ti@@]71[Rh]1895[Ti@]52[In]2[Ti]678[Rh]6[Ti@]41[In]3[Ti]9526\nIn (3f) [In]12[In]3[Ti@@]45[Ti@@]63[In]3[Ti@@]72[Ti@@]21[In]4[Ti]148[Rh]972[In]4[Rh]561[Ti@@]389\nTi (3g) [In]12[In]3[Ti]451[Rh]162[In]5[Rh]234[Ti]341[Rh]156[In]4[Rh]423[Ti]25[In]1[In]42", + "composition": "In3Rh2Ti3", + "cif_symmetrized": "data_Ti3In3Rh2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.35\n_cell_length_b 7.35\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Ti3In3Rh2\n_chemical_formula_sum 'Ti3 In3 Rh2'\n_cell_volume 144.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.42 0.5 1.0\n In In1 3 0.0 0.76 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Ti3In3Rh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35\n_cell_length_b 7.35\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3In3Rh2\n_chemical_formula_sum 'Ti3 In3 Rh2'\n_cell_volume 144.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.42 0.0 0.5 1.0\n Ti Ti1 1 0.58 0.58 0.5 1.0\n Ti Ti2 1 0.0 0.42 0.5 1.0\n In In5 1 0.76 0.0 0.0 1.0\n In In6 1 0.24 0.24 0.0 1.0\n In In7 1 0.0 0.76 0.0 1.0\n Rh Rh3 1 0.33 0.67 0.0 1.0\n Rh Rh4 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nTi 2 3.8 1 88\nIn 1 3.0 2 102 3 148\nIn 2 3.0 1 52 3 -41\nIn 3 3.0 5 110 2 88\nRh 3 2.7 2 45 5 -84\nRh 1 2.7 2 45 5 84", + "mbid": "mb-log-kvrh-04184", + "atom_sequences": "Ti Ti Ti In In In Rh Rh", + "atom_sequences_plusplus": "Ti Ti Ti In In In Rh Rh 7.35 7.35 3.08 90 90 120", + "crystal_text_llm": "7.3 7.3 3.1\n90 90 119\nTi\n0.42 0.00 0.50\nTi\n0.58 0.58 0.50\nTi\n0.00 0.42 0.50\nIn\n0.76 0.00 0.00\nIn\n0.24 0.24 0.00\nIn\n0.00 0.76 0.00\nRh\n0.33 0.67 0.00\nRh\n0.67 0.33 0.00", + "slices": "Ti Ti Ti In In In Rh Rh 0 5 o - o 0 5 o - + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o - + 0 7 o o o 0 7 o o + 0 3 o o o 0 3 o o + 0 0 o o + 1 4 o o o 1 4 o o + 1 3 o + o 1 3 o + + 1 6 o o o 1 6 o o + 1 7 o o o 1 7 o o + 1 5 + o o 1 5 + o + 1 1 o o + 2 7 - o o 2 7 - o + 2 3 - o o 2 3 - o + 2 5 o o o 2 5 o o + 2 4 o o o 2 4 o o + 2 6 o o o 2 6 o o + 2 2 o o + 3 6 o - o 3 7 o o o 3 5 + - o 3 3 o o + 3 4 + o o 4 6 o o o 4 5 o - o 4 4 o o + 4 7 o o o 5 7 - o o 5 6 o o o 5 5 o o + 6 6 o o + 7 7 o o + " + }, + { + "local_env": "Pm-3m\nTe (1a) [Te]1[Th]2[Th]1[Th]1[Th]2[Th]234[Th]51([Te]2)[Te][Th]1265[Th]4([Te]3)([Te]1)([Te]2)[Te]6\nTh (1b) [Th]1[Te][Th@]23[Te][Th@@]4([Te]1)[Te][Th@@]([Te]2)([Te]3)[Te]4.[Th][Te][Th].[Th]", + "composition": "TeTh", + "cif_symmetrized": "data_ThTe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThTe\n_chemical_formula_sum 'Th1 Te1'\n_cell_volume 57.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.5 0.5 0.5 1.0\n Te Te1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ThTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThTe\n_chemical_formula_sum 'Th1 Te1'\n_cell_volume 57.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Th\nTe 1 3.3", + "mbid": "mb-log-kvrh-04187", + "atom_sequences": "Th Te", + "atom_sequences_plusplus": "Th Te 3.85 3.85 3.85 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nTh\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00", + "slices": "Th Te 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nCe (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Ce]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh@@]123[Ce]4567[Rh@@]82[Rh]29%10[Rh@@]%111[Ce]134[Rh]346[Rh@]65[Ce]5%128%10[Rh]8723[Ce]29%115[Rh@@]14[Rh]6%1282", + "composition": "CeRh3", + "cif_symmetrized": "data_CeRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeRh3\n_chemical_formula_sum 'Ce1 Rh3'\n_cell_volume 67.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CeRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeRh3\n_chemical_formula_sum 'Ce1 Rh3'\n_cell_volume 67.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce3 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.0 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ce\nRh 1 2.9\nRh 1 2.9 2 60\nRh 2 2.9 3 60 1 71", + "mbid": "mb-log-kvrh-04189", + "atom_sequences": "Ce Rh Rh Rh", + "atom_sequences_plusplus": "Ce Rh Rh Rh 4.07 4.07 4.07 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nCe\n0.00 0.00 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00", + "slices": "Ce Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nEr (1a) [In][In][In]1[In][In][In]2[In]3[In]([In]1)[In]1[In]3[In]1[Er]2\nIn (3c) [Er][In][Er@]12[In][In]3[In]4[In]1[Er]14([In]2[In]1[Er]3[In])[In]", + "composition": "ErIn3", + "cif_symmetrized": "data_ErIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ErIn3\n_chemical_formula_sum 'Er1 In3'\n_cell_volume 99.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ErIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErIn3\n_chemical_formula_sum 'Er1 In3'\n_cell_volume 99.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er3 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Er\nIn 1 3.3\nIn 1 3.3 2 60\nIn 1 3.3 2 60 3 71", + "mbid": "mb-log-kvrh-04203", + "atom_sequences": "Er In In In", + "atom_sequences_plusplus": "Er In In In 4.63 4.63 4.63 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nEr\n0.00 0.00 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00", + "slices": "Er In In In 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "R-3m\nN (1a) [Ca][Ca][N]1([Ca])[Ca][Ca][Ca]1\nCa (2c) [N][Ca][N].[N]", + "composition": "Ca2N", + "cif_symmetrized": "data_Ca2N\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 19.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Ca2N\n_chemical_formula_sum 'Ca6 N3'\n_cell_volume 217.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.0 0.0 0.27 1.0\n N N1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ca2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74\n_cell_length_b 6.74\n_cell_length_c 6.74\n_cell_angle_alpha 31.05\n_cell_angle_beta 31.05\n_cell_angle_gamma 31.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2N\n_chemical_formula_sum 'Ca2 N1'\n_cell_volume 72.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.73 0.73 0.73 1.0\n Ca Ca2 1 0.27 0.27 0.27 1.0\n N N0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 8.9\nN 2 5.2 1 180", + "mbid": "mb-log-kvrh-04204", + "atom_sequences": "Ca Ca N", + "atom_sequences_plusplus": "Ca Ca N 6.74 6.74 6.74 31 31 31", + "crystal_text_llm": "6.7 6.7 6.7\n31 31 31\nCa\n0.73 0.73 0.73\nCa\n0.27 0.27 0.27\nN\n0.00 0.00 0.00", + "slices": "Ca Ca N 0 2 + o + 0 2 o + + 0 2 + + o 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "Pnma\nSe (4c) [Cr][Se][Cr].[Cr].[Sb]\nSe (4c) [Cr][Se][Cr].[Sb].[Sb].[Sb]\nSe (4c) [Cr][Se][Sb].[Sb]\nCr (4c) [Se][Cr]([Se])([Se])([Se])([Se])[Se]\nSb (4c) [Se][Sb]([Se])[Se].[Se].[Se].[Se]", + "composition": "Cr4Sb4Se12", + "cif_symmetrized": "data_CrSbSe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.39\n_cell_length_b 3.85\n_cell_length_c 13.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CrSbSe3\n_chemical_formula_sum 'Cr4 Sb4 Se12'\n_cell_volume 486.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 4 0.16 0.75 0.46 1.0\n Sb Sb1 4 0.03 0.75 0.84 1.0\n Se Se2 4 0.0 0.25 0.39 1.0\n Se Se3 4 0.17 0.75 0.02 1.0\n Se Se4 4 0.21 0.25 0.79 1.0\n", + "cif_p1": "data_CrSbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 9.39\n_cell_length_c 13.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSbSe3\n_chemical_formula_sum 'Cr4 Sb4 Se12'\n_cell_volume 486.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.75 0.66 0.96 1.0\n Cr Cr1 1 0.25 0.34 0.04 1.0\n Cr Cr2 1 0.75 0.16 0.54 1.0\n Cr Cr3 1 0.25 0.84 0.46 1.0\n Sb Sb16 1 0.25 0.97 0.84 1.0\n Sb Sb17 1 0.75 0.03 0.16 1.0\n Sb Sb18 1 0.25 0.47 0.66 1.0\n Sb Sb19 1 0.75 0.53 0.34 1.0\n Se Se4 1 0.75 0.67 0.52 1.0\n Se Se5 1 0.25 0.33 0.48 1.0\n Se Se6 1 0.75 0.17 0.98 1.0\n Se Se7 1 0.25 0.83 0.02 1.0\n Se Se8 1 0.25 0.71 0.29 1.0\n Se Se9 1 0.75 0.29 0.71 1.0\n Se Se10 1 0.25 0.21 0.21 1.0\n Se Se11 1 0.75 0.79 0.79 1.0\n Se Se12 1 0.75 1.0 0.39 1.0\n Se Se13 1 0.25 0.0 0.61 1.0\n Se Se14 1 0.75 0.5 0.11 1.0\n Se Se15 1 0.25 0.5 0.89 1.0\n", + "zmatrix": "Cr\nCr 1 12.8\nCr 2 7.2 1 28\nCr 3 6.8 1 61 2 0\nSb 1 3.8 4 46 3 -164\nSb 2 3.8 3 46 4 164\nSb 3 3.8 4 37 1 38\nSb 4 3.8 3 37 7 180\nSe 4 2.6 8 45 7 52\nSe 3 2.6 7 45 8 -52\nSe 1 4.5 7 73 3 -45\nSe 2 4.5 8 73 4 45\nSe 4 2.6 8 44 9 178\nSe 3 2.6 7 44 10 -178\nSe 2 2.6 6 44 10 -21\nSe 1 2.6 5 44 9 21\nSe 4 2.5 9 84 13 -88\nSe 3 2.5 10 84 14 88\nSe 2 2.5 8 38 15 -146\nSe 1 2.5 7 38 16 146", + "mbid": "mb-log-kvrh-04209", + "atom_sequences": "Cr Cr Cr Cr Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Cr Cr Cr Cr Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se 3.85 9.39 13.46 90 90 90", + "crystal_text_llm": "3.8 9.4 13.5\n90 90 90\nCr\n0.75 0.66 0.96\nCr\n0.25 0.34 0.04\nCr\n0.75 0.16 0.54\nCr\n0.25 0.84 0.46\nSb\n0.25 0.97 0.84\nSb\n0.75 0.03 0.16\nSb\n0.25 0.47 0.66\nSb\n0.75 0.53 0.34\nSe\n0.75 0.67 0.52\nSe\n0.25 0.33 0.48\nSe\n0.75 0.17 0.98\nSe\n0.25 0.83 0.02\nSe\n0.25 0.71 0.29\nSe\n0.75 0.29 0.71\nSe\n0.25 0.21 0.21\nSe\n0.75 0.79 0.79\nSe\n0.75 1.00 0.39\nSe\n0.25 0.00 0.61\nSe\n0.75 0.50 0.11\nSe\n0.25 0.50 0.89", + "slices": "Cr Cr Cr Cr Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se 0 19 o o o 0 19 + o o 0 11 o o + 0 11 + o + 0 18 o o + 0 15 o o o 1 10 - o - 1 10 o o - 1 18 - o o 1 18 o o o 1 14 o o o 1 19 o o - 2 17 o o o 2 17 + o o 2 9 o o o 2 9 + o o 2 16 o - o 2 13 o o o 3 8 - o o 3 8 o o o 3 16 - o o 3 16 o o o 3 12 o o o 3 17 o + o 4 15 - o o 4 15 o o o 4 11 o o + 4 17 o + o 5 14 o o o 5 14 + o o 5 16 o - o 5 10 o o - 6 13 - o o 6 13 o o o 6 9 o o o 6 19 o o o 7 12 o o o 7 12 + o o 7 18 o o o 7 8 o o o " + }, + { + "local_env": "P4/mmm\nCu (1a) [O][Cu][O]\nNa (1b) [Na]O[Na].[Na]O[Na].[Na][Na].[Na].[Na].[Na]\nS (1d) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[S]\nO (2g) [Na]O[Cu]([Na])[Na].[Na].[Na]\nNa (4i) [Na]O[Cu].[Na]O[Cu].[Na].[Na].[Na].[Na].[Na].[S].[S]", + "composition": "CuNa5O2S", + "cif_symmetrized": "data_Na5CuSO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Na5CuSO2\n_chemical_formula_sum 'Na5 Cu1 S1 O2'\n_cell_volume 171.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.26 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n S S3 1 0.5 0.5 0.5 1.0\n O O4 2 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_Na5CuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5CuSO2\n_chemical_formula_sum 'Na5 Cu1 S1 O2'\n_cell_volume 171.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.0 0.5 0.74 1.0\n Na Na4 1 0.5 0.0 0.26 1.0\n Na Na5 1 0.0 0.5 0.26 1.0\n Na Na6 1 0.5 0.0 0.74 1.0\n Cu Cu8 1 0.0 0.0 0.0 1.0\n S S7 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.22 1.0\n O O1 1 0.0 0.0 0.78 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 115\nNa 1 3.0 3 65 2 66\nNa 1 3.0 2 65 3 66\nCu 3 3.1 4 59 1 103\nS 2 3.0 3 32 4 -90\nO 6 1.8 1 0 3 0\nO 1 2.3 2 49 5 57", + "mbid": "mb-log-kvrh-04212", + "atom_sequences": "Na Na Na Na Na Cu S O O", + "atom_sequences_plusplus": "Na Na Na Na Na Cu S O O 4.58 4.58 8.21 90 90 90", + "crystal_text_llm": "4.6 4.6 8.2\n90 90 90\nNa\n0.00 0.00 0.50\nNa\n0.00 0.50 0.74\nNa\n0.50 0.00 0.26\nNa\n0.00 0.50 0.26\nNa\n0.50 0.00 0.74\nCu\n0.00 0.00 0.00\nS\n0.50 0.50 0.50\nO\n0.00 0.00 0.22\nO\n0.00 0.00 0.78", + "slices": "Na Na Na Na Na Cu S O O 0 7 o o o 0 8 o o o 0 6 o o o 0 6 o - o 0 6 - o o 0 6 - - o 1 8 o o o 1 8 o + o 1 6 o o o 1 6 - o o 2 7 o o o 2 7 + o o 2 6 o o o 2 6 o - o 3 7 o o o 3 7 o + o 3 6 o o o 3 6 - o o 4 8 o o o 4 8 + o o 4 6 o o o 4 6 o - o 5 8 o o - 5 7 o o o " + }, + { + "local_env": "P-62m\nNi (1a) [Hf]123[Hf]4567[Hf]89%101[Hf]1%11%122[Hf]2%1334[Hf]35[Hf]4568[Ni]7912[Hf]%12%1335[Hf]%10%114\nSb (2d) [Hf]12[Hf]3[Hf@@]41[Hf]1[Hf@@]54[Hf@]41[Hf@@]16[Hf@]23[Hf@@]41[Sb]56\nHf (3f) [Hf]12[Hf]3[Sb]4[Hf]5678[Sb]1[Hf@]19[Hf@]%10([Sb]25)[Hf]27([Sb]36)[Hf@]41[Ni]89%102\nHf (3g) [Hf]1[Hf]2[Sb]3[Hf]4[Hf]3[Sb]4[Hf@]34[Ni]2[Hf@]24[Ni]1[Hf]32", + "composition": "Hf6NiSb2", + "cif_symmetrized": "data_Hf6NiSb2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Hf6NiSb2\n_chemical_formula_sum 'Hf6 Ni1 Sb2'\n_cell_volume 186.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 3 0.0 0.4 0.0 1.0\n Hf Hf1 3 0.0 0.76 0.5 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Sb Sb3 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_Hf6NiSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf6NiSb2\n_chemical_formula_sum 'Hf6 Ni1 Sb2'\n_cell_volume 186.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf3 1 0.76 0.0 0.5 1.0\n Hf Hf4 1 0.24 0.24 0.5 1.0\n Hf Hf5 1 0.0 0.76 0.5 1.0\n Hf Hf6 1 0.0 0.4 0.0 1.0\n Hf Hf7 1 0.6 0.6 0.0 1.0\n Hf Hf8 1 0.4 0.0 0.0 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.33 0.67 0.5 1.0\n Sb Sb2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 5.2\nHf 2 5.2 1 156\nHf 2 3.2 3 38 1 -116\nHf 2 3.3 4 77 1 50\nHf 2 3.2 1 38 5 82\nNi 2 2.6 4 63 6 -41\nSb 4 3.0 5 47 2 78\nSb 6 3.0 5 47 2 -78", + "mbid": "mb-log-kvrh-04229", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Ni Sb Sb", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Ni Sb Sb 7.72 7.72 3.62 90 90 120", + "crystal_text_llm": "7.7 7.7 3.6\n90 90 120\nHf\n0.76 0.00 0.50\nHf\n0.24 0.24 0.50\nHf\n0.00 0.76 0.50\nHf\n0.00 0.40 0.00\nHf\n0.60 0.60 0.00\nHf\n0.40 0.00 0.00\nNi\n0.00 0.00 0.00\nSb\n0.33 0.67 0.50\nSb\n0.67 0.33 0.50", + "slices": "Hf Hf Hf Hf Hf Hf Ni Sb Sb 0 7 o - o 0 5 o o o 0 5 o o + 0 8 o o o 0 4 o - o 0 4 o - + 0 2 + - o 0 6 + o o 0 6 + o + 0 3 + o o 0 3 + o + 0 1 + o o 1 6 o o o 1 6 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 5 o o o 1 5 o o + 1 2 o - o 1 4 o o o 1 4 o o + 1 8 o o o 2 4 - o o 2 4 - o + 2 8 - o o 2 6 o + o 2 6 o + + 2 3 o o o 2 3 o o + 2 7 o o o 2 5 o + o 2 5 o + + 3 8 - o - 3 8 - o o 3 6 o o o 3 7 o o - 3 7 o o o 3 3 o o + 4 7 o o - 4 7 o o o 4 8 o o - 4 8 o o o 4 4 o o + 4 6 + + o 5 6 o o o 5 7 o - - 5 7 o - o 5 8 o o - 5 8 o o o 5 5 o o + " + }, + { + "local_env": "Pm-3m\nEr (1a) [Rh]12[Er@]34[Rh]5[Er@@]61[Rh@@]17[Er@]85[Rh@@]53[Er]39%101[Rh@@]14[Er@@]42[Rh@@]63[Er@@]27[Rh@@]94[Er@@]51[Rh@]8%102\nRh (1b) [Rh@@]123[Er]4567[Er]89%101[Er]1%11%122[Er]2%1334[Rh@]35[Er]45%14%15[Rh@@]68[Er]68%14([Rh]79124)[Rh@@]%10%11[Er]126[Rh@]%12%13[Er]351[Rh@@]%1582", + "composition": "ErRh", + "cif_symmetrized": "data_ErRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ErRh\n_chemical_formula_sum 'Er1 Rh1'\n_cell_volume 39.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ErRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErRh\n_chemical_formula_sum 'Er1 Rh1'\n_cell_volume 39.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nRh 1 2.9", + "mbid": "mb-log-kvrh-04231", + "atom_sequences": "Er Rh", + "atom_sequences_plusplus": "Er Rh 3.4 3.4 3.4 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nEr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Er Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nCu (4c) [Cu]12345[Cu]678[Yb]9%103[Yb]3%1157[Cu]571[Yb]123[Yb@]27[Yb]46%115[Yb@]89[Yb@@]%1012\nYb (4c) [Cu]1[Yb][Cu]2[Cu]3[Cu]([Yb]1)[Yb]1423[Cu][Cu]4[Cu]1", + "composition": "Cu4Yb4", + "cif_symmetrized": "data_YbCu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.25\n_cell_length_b 4.28\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbCu\n_chemical_formula_sum 'Yb4 Cu4'\n_cell_volume 173.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.18 0.25 0.13 1.0\n Cu Cu1 4 0.03 0.25 0.61 1.0\n", + "cif_p1": "data_YbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 5.6\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCu\n_chemical_formula_sum 'Yb4 Cu4'\n_cell_volume 173.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.25 0.13 0.18 1.0\n Yb Yb5 1 0.75 0.87 0.82 1.0\n Yb Yb6 1 0.75 0.63 0.32 1.0\n Yb Yb7 1 0.25 0.37 0.68 1.0\n Cu Cu0 1 0.25 0.61 0.03 1.0\n Cu Cu1 1 0.75 0.39 0.97 1.0\n Cu Cu2 1 0.75 0.11 0.47 1.0\n Cu Cu3 1 0.25 0.89 0.53 1.0\n", + "zmatrix": "Yb\nYb 1 6.6\nYb 1 3.7 2 30\nYb 2 3.7 3 59 1 0\nCu 1 2.9 3 52 4 120\nCu 2 2.9 4 52 3 -120\nCu 1 3.0 4 50 3 67\nCu 2 3.0 3 50 4 -67", + "mbid": "mb-log-kvrh-04243", + "atom_sequences": "Yb Yb Yb Yb Cu Cu Cu Cu", + "atom_sequences_plusplus": "Yb Yb Yb Yb Cu Cu Cu Cu 4.28 5.6 7.25 90 90 90", + "crystal_text_llm": "4.3 5.6 7.3\n90 90 90\nYb\n0.25 0.13 0.18\nYb\n0.75 0.87 0.82\nYb\n0.75 0.63 0.32\nYb\n0.25 0.37 0.68\nCu\n0.25 0.61 0.03\nCu\n0.75 0.39 0.97\nCu\n0.75 0.11 0.47\nCu\n0.25 0.89 0.53", + "slices": "Yb Yb Yb Yb Cu Cu Cu Cu 0 6 - o o 0 6 o o o 0 5 - o - 0 5 o o - 0 4 o - o 0 4 o o o 0 7 o - o 1 4 o o + 1 4 + o + 1 7 o o o 1 7 + o o 1 5 o o o 1 5 o + o 1 6 o + o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o - 2 6 o o o 2 6 o + o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o o + 4 5 - o - 4 5 o o - 6 7 o - o 6 7 + - o " + }, + { + "local_env": "Pm-3m\nAu (1a) [Lu]1234[Lu@@]56[Au@]71[Lu]1894[Au@]43[Lu]3%10%11%12[Au@@]25[Lu]25%133[Au@@]36[Lu]671[Au@]18[Lu]784%10[Au]9%1126[Lu]5317[Au@]%12%138\nLu (1b) [Au]12[Lu@]34[Au]5[Lu@]61[Au@@]17[Lu@@]85[Au@@]53[Lu]39%101[Au@@]14[Lu@@]42[Au@@]63[Lu@@]27[Au@@]94[Lu@]51[Au@]8%102", + "composition": "AuLu", + "cif_symmetrized": "data_LuAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LuAu\n_chemical_formula_sum 'Lu1 Au1'\n_cell_volume 44.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LuAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuAu\n_chemical_formula_sum 'Lu1 Au1'\n_cell_volume 44.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Lu\nAu 1 3.1", + "mbid": "mb-log-kvrh-04250", + "atom_sequences": "Lu Au", + "atom_sequences_plusplus": "Lu Au 3.53 3.53 3.53 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nLu\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Lu Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nSr (1b) [Mg]1[N][Mg]N([Mg][N]1)[Sr]N1[Mg][N][Mg][N][Mg]1\nN (2d) [Mg][N]1([Mg])[Mg][Mg]1.[Sr][Sr].[Sr]\nMg (2d) [N][Mg]N1[Mg][N][Mg][N][Mg]1", + "composition": "Mg2N2Sr", + "cif_symmetrized": "data_SrMg2N2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural SrMg2N2\n_chemical_formula_sum 'Sr1 Mg2 N2'\n_cell_volume 73.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.5 1.0\n Mg Mg1 2 0.33 0.67 0.87 1.0\n N N2 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_SrMg2N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg2N2\n_chemical_formula_sum 'Sr1 Mg2 N2'\n_cell_volume 73.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.5 1.0\n Mg Mg2 1 0.33 0.67 0.87 1.0\n Mg Mg3 1 0.67 0.33 0.13 1.0\n N N0 1 0.33 0.67 0.22 1.0\n N N1 1 0.67 0.33 0.78 1.0\n", + "zmatrix": "Sr\nMg 1 3.2\nMg 1 3.2 2 110\nN 3 2.2 1 59 2 -65\nN 2 2.2 1 59 3 -65", + "mbid": "mb-log-kvrh-04257", + "atom_sequences": "Sr Mg Mg N N", + "atom_sequences_plusplus": "Sr Mg Mg N N 3.64 3.64 6.4 90 90 120", + "crystal_text_llm": "3.6 3.6 6.4\n90 90 120\nSr\n0.00 0.00 0.50\nMg\n0.33 0.67 0.87\nMg\n0.67 0.33 0.13\nN\n0.33 0.67 0.22\nN\n0.67 0.33 0.78", + "slices": "Sr Mg Mg N N 0 3 - - o 0 3 o - o 0 3 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o + 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o - " + }, + { + "local_env": "Imma\nBa (2e) [Cd]1[Cd@]23[Ba][Cd@]41[Ba][Cd@]15[Cd@@]67[Cd]4[Cd]4[Cd]3[Cd@@]([Cd@]([Ba]2)([Cd]1)[Ba]5)([Cd]64)[Ba]7\nCd (4h) [Ba]1[Cd]2[Ba][Cd@@]34[Cd]562([Cd@@]1([Ba]3)[Ba]4)[Ba][Cd]6[Ba]5", + "composition": "Ba2Cd4", + "cif_symmetrized": "data_BaCd2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.33\n_cell_length_b 8.47\n_cell_length_c 8.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural BaCd2\n_chemical_formula_sum 'Ba4 Cd8'\n_cell_volume 397.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.25 0.55 1.0\n Cd Cd1 8 0.0 0.06 0.16 1.0\n", + "cif_p1": "data_BaCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.66\n_cell_length_c 6.66\n_cell_angle_alpha 78.97\n_cell_angle_beta 66.44\n_cell_angle_gamma 66.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCd2\n_chemical_formula_sum 'Ba2 Cd4'\n_cell_volume 198.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.55 0.7 0.2 1.0\n Ba Ba5 1 0.45 0.3 0.8 1.0\n Cd Cd0 1 0.84 0.73 0.6 1.0\n Cd Cd1 1 0.16 0.27 0.4 1.0\n Cd Cd2 1 0.84 0.1 0.23 1.0\n Cd Cd3 1 0.16 0.9 0.77 1.0\n", + "zmatrix": "Ba\nBa 1 4.3\nCd 1 3.6 2 58\nCd 2 3.6 1 58 3 180\nCd 4 3.1 1 62 2 -74\nCd 3 3.1 2 62 1 74", + "mbid": "mb-log-kvrh-04258", + "atom_sequences": "Ba Ba Cd Cd Cd Cd", + "atom_sequences_plusplus": "Ba Ba Cd Cd Cd Cd 5.33 6.66 6.66 78 66 66", + "crystal_text_llm": "5.3 6.7 6.7\n78 66 66\nBa\n0.55 0.70 0.20\nBa\n0.45 0.30 0.80\nCd\n0.84 0.73 0.60\nCd\n0.16 0.27 0.40\nCd\n0.84 0.10 0.23\nCd\n0.16 0.90 0.77", + "slices": "Ba Ba Cd Cd Cd Cd 0 3 o o o 0 3 o + o 0 3 + o o 0 4 o o o 0 4 - + o 0 4 o + o 0 1 o o o 0 1 o + - 0 5 o o - 0 5 o o o 0 5 + o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 5 o - o 1 5 + - o 1 5 o o o 1 4 - o + 1 4 o o o 1 4 o o + 1 2 - o o 1 2 o - o 1 2 o o o 2 5 o o o 2 5 + o o 2 3 + o o 2 4 o + o 3 4 - o o 3 4 o o o 3 5 o - o 4 5 + - - " + }, + { + "local_env": "P-62m\nNi (1b) [Pb]12[Lu@]34[Pb]5[Lu@@]61[Pb]1[Ni]7825[Pb]3[Lu@]1([Pb]47)[Pb]68\nNi (2c) [Lu]1234[Lu@]56[Pb@@]71[Lu]1893[Lu]3%104[Pb@@]42[Lu]2%1163[Lu@]51[Pb@@]9%11[Ni]78%1042\nPb (3f) [Ni]12[Pb@]34[Ni]5[Lu@]67[Lu@]81[Ni]146[Lu]468[Lu@]82[Ni]234[Lu@@]58[Lu]7162\nLu (3g) [Pb]1[Ni]2[Pb][Ni]345[Lu]672([Ni]1[Pb]3)[Ni]([Pb]7[Ni]6[Pb]4)[Pb]5", + "composition": "Lu3Ni3Pb3", + "cif_symmetrized": "data_LuNiPb\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.44\n_cell_length_b 7.44\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LuNiPb\n_chemical_formula_sum 'Lu3 Ni3 Pb3'\n_cell_volume 182.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.6 0.5 1.0\n Ni Ni1 2 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n Pb Pb3 3 0.0 0.27 0.0 1.0\n", + "cif_p1": "data_LuNiPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.44\n_cell_length_b 7.44\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuNiPb\n_chemical_formula_sum 'Lu3 Ni3 Pb3'\n_cell_volume 182.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.6 0.0 0.5 1.0\n Lu Lu4 1 0.4 0.4 0.5 1.0\n Lu Lu5 1 0.0 0.6 0.5 1.0\n Ni Ni0 1 0.33 0.67 0.0 1.0\n Ni Ni1 1 0.67 0.33 0.0 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n Pb Pb6 1 0.27 0.0 0.0 1.0\n Pb Pb7 1 0.73 0.73 0.0 1.0\n Pb Pb8 1 0.0 0.27 0.0 1.0\n", + "zmatrix": "Lu\nLu 1 3.9\nLu 2 3.9 1 157\nNi 2 3.0 3 48 1 121\nNi 2 3.0 1 48 4 -22\nNi 2 3.0 1 79 3 0\nPb 6 2.7 5 32 1 -82\nPb 5 2.8 4 39 2 -111\nPb 6 2.7 4 32 3 82", + "mbid": "mb-log-kvrh-04260", + "atom_sequences": "Lu Lu Lu Ni Ni Ni Pb Pb Pb", + "atom_sequences_plusplus": "Lu Lu Lu Ni Ni Ni Pb Pb Pb 7.44 7.44 3.81 90 90 120", + "crystal_text_llm": "7.4 7.4 3.8\n90 90 119\nLu\n0.60 0.00 0.50\nLu\n0.40 0.40 0.50\nLu\n0.00 0.60 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.00 0.00 0.50\nPb\n0.27 0.00 0.00\nPb\n0.73 0.73 0.00\nPb\n0.00 0.27 0.00", + "slices": "Lu Lu Lu Ni Ni Ni Pb Pb Pb 0 3 o - o 0 3 o - + 0 4 o o o 0 4 o o + 0 6 o o o 0 6 o o + 0 7 o - o 0 7 o - + 0 8 + o o 0 8 + o + 0 5 + o o 1 8 o o o 1 8 o o + 1 5 o o o 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 1 6 o o o 1 6 o o + 1 7 o o o 1 7 o o + 2 4 - o o 2 4 - o + 2 7 - o o 2 7 - o + 2 5 o + o 2 8 o o o 2 8 o o + 2 6 o + o 2 6 o + + 2 3 o o o 2 3 o o + 3 8 o o o 3 6 o + o 3 7 o o o 4 6 o o o 4 7 o o o 4 8 + o o 5 7 - - o 5 7 - - + 5 8 o o o 5 8 o o + 5 6 o o o 5 6 o o + 6 7 - - o 6 8 o o o 7 8 + + o " + }, + { + "local_env": "P-62m\nAl (1a) [Mg][Al]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Y].[Y].[Y]\nAl (2d) [Y]1[Y]2[Y@]31[Mg][Al]143([Mg]2)[Mg][Y]2[Y]1[Y]42\nY (3f) [Mg]1[Al]234[Mg][Al]567[Y]894[Al]41([Mg][Al]19([Y]6[Y]71)[Mg][Al]18([Y]2[Y]31)[Mg]4)[Mg]5\nMg (3g) [Mg]1[Al]23[Mg][Al]41[Y]1[Al]567[Y]3[Y]35[Y]2[Al]23([Y]4[Y]162)[Mg]7", + "composition": "Al3Mg3Y3", + "cif_symmetrized": "data_YMgAl\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YMgAl\n_chemical_formula_sum 'Y3 Mg3 Al3'\n_cell_volume 214.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.57 0.0 1.0\n Mg Mg1 3 0.0 0.24 0.5 1.0\n Al Al2 2 0.33 0.67 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YMgAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgAl\n_chemical_formula_sum 'Y3 Mg3 Al3'\n_cell_volume 214.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.0 0.57 0.0 1.0\n Y Y7 1 0.43 0.43 0.0 1.0\n Y Y8 1 0.57 0.0 0.0 1.0\n Mg Mg0 1 0.76 0.76 0.5 1.0\n Mg Mg1 1 0.24 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.24 0.5 1.0\n Al Al3 1 0.67 0.33 0.5 1.0\n Al Al4 1 0.0 0.0 0.0 1.0\n Al Al5 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.8\nY 2 3.8 1 146\nMg 2 3.3 3 102 1 135\nMg 3 3.3 2 60 4 83\nMg 5 3.1 1 27 2 155\nAl 5 2.9 4 30 3 44\nAl 6 2.9 5 58 2 67\nAl 6 2.9 4 30 1 -44", + "mbid": "mb-log-kvrh-04263", + "atom_sequences": "Y Y Y Mg Mg Mg Al Al Al", + "atom_sequences_plusplus": "Y Y Y Mg Mg Mg Al Al Al 7.36 7.36 4.56 90 90 120", + "crystal_text_llm": "7.4 7.4 4.6\n90 90 120\nY\n0.00 0.57 0.00\nY\n0.43 0.43 0.00\nY\n0.57 0.00 0.00\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nMg\n0.00 0.24 0.50\nAl\n0.67 0.33 0.50\nAl\n0.00 0.00 0.00\nAl\n0.33 0.67 0.50", + "slices": "Y Y Y Mg Mg Mg Al Al Al 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 3 - o - 0 3 - o o 0 7 o + o 0 5 o o - 0 5 o o o 0 4 o + - 0 4 o + o 0 8 o o - 0 8 o o o 1 5 o o - 1 5 o o o 1 7 o o o 1 8 o o - 1 8 o o o 1 2 o + o 1 2 o o o 1 6 o o - 1 6 o o o 1 4 o o - 1 4 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 6 o o - 2 6 o o o 2 4 o o - 2 4 o o o 2 3 o - - 2 3 o - o 2 5 + o - 2 5 + o o 2 7 + o o 3 8 o o o 3 6 o o o 3 7 + + o 3 7 + + + 3 4 + + o 3 5 + + o 4 7 o o o 4 7 o o + 4 5 o o o 4 8 o - o 4 6 o o o 5 6 - o o 5 7 o o o 5 7 o o + 5 8 o o o " + }, + { + "local_env": "Cmcm\nY (2c) [Ni]1234[Al]5[Al]3[Y@]36[Al]2[Al]1[Y@@]15[Al@]25[Y]7894[Al@@]43[Ni]3%108[Al]1[Al]153[Ni]329[Al@@]67[Al]4%1013\nNi (2c) [Y]123[Al]456[Al]783[Y]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Y]3%10%111\nAl (4f) [Y]1234[Y]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Y]68%10[Ni]%1031[Y]132[Al]45[Y]271[Al]%116%103[Ni]%12982", + "composition": "Al4Ni2Y2", + "cif_symmetrized": "data_YAl2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 10.29\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YAl2Ni\n_chemical_formula_sum 'Y4 Al8 Ni4'\n_cell_volume 286.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.06 0.75 1.0\n Al Al1 8 0.0 0.34 0.55 1.0\n Ni Ni2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_YAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.53\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl2Ni\n_chemical_formula_sum 'Y2 Al4 Ni2'\n_cell_volume 143.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.94 0.88 0.25 1.0\n Y Y7 1 0.06 0.12 0.75 1.0\n Al Al0 1 0.34 0.68 0.95 1.0\n Al Al1 1 0.66 0.32 0.05 1.0\n Al Al2 1 0.66 0.32 0.45 1.0\n Al Al3 1 0.34 0.68 0.55 1.0\n Ni Ni4 1 0.22 0.43 0.25 1.0\n Ni Ni5 1 0.78 0.57 0.75 1.0\n", + "zmatrix": "Y\nY 1 5.6\nAl 2 3.2 1 68\nAl 1 3.2 2 68 3 -180\nAl 4 2.7 2 25 1 56\nAl 3 2.7 5 39 1 42\nNi 6 2.5 4 27 5 -124\nNi 5 2.5 3 27 6 124", + "mbid": "mb-log-kvrh-04266", + "atom_sequences": "Y Y Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Y Y Al Al Al Al Ni Ni 4.05 5.53 6.87 90 90 111", + "crystal_text_llm": "4.1 5.5 6.9\n90 90 111\nY\n0.94 0.88 0.25\nY\n0.06 0.12 0.75\nAl\n0.34 0.68 0.95\nAl\n0.66 0.32 0.05\nAl\n0.66 0.32 0.45\nAl\n0.34 0.68 0.55\nNi\n0.22 0.43 0.25\nNi\n0.78 0.57 0.75", + "slices": "Y Y Al Al Al Al Ni Ni 0 2 o o - 0 2 + o - 0 6 o o o 0 6 + o o 0 6 + + o 0 5 o o o 0 5 + o o 0 1 + + - 0 1 + + o 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 7 - o o 1 7 - - o 1 7 o o o 2 7 - o o 2 7 o o o 2 3 - o + 2 3 o o + 2 6 o o + 2 5 o o o 3 6 o o o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 6 o o o " + }, + { + "local_env": "P4/nmm\nZn (2a) [Na][Zn]1[As]2[Zn][As]3[Zn@]42[As]1[Zn][As]4[Zn]3.[Na].[Na].[Na]\nNa (2c) [Na][As]1[Zn][As]([Na])[Zn][As]([Zn][As]([Zn]1)[Na])[Na].[Na][As]\nAs (2c) [Na][Zn][As]([Zn]([Na])[Na])[Zn][Na].[Na].[Zn]", + "composition": "As2Na2Zn2", + "cif_symmetrized": "data_NaZnAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaZnAs\n_chemical_formula_sum 'Na2 Zn2 As2'\n_cell_volume 125.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.65 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_NaZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZnAs\n_chemical_formula_sum 'Na2 Zn2 As2'\n_cell_volume 125.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.65 1.0\n Na Na1 1 0.25 0.25 0.35 1.0\n Zn Zn2 1 0.25 0.75 0.0 1.0\n Zn Zn3 1 0.75 0.25 0.0 1.0\n As As4 1 0.25 0.25 0.78 1.0\n As As5 1 0.75 0.75 0.22 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nZn 2 3.3 1 95\nZn 3 3.0 2 63 1 92\nAs 2 3.1 1 54 3 -153\nAs 3 2.6 4 55 1 26", + "mbid": "mb-log-kvrh-04269", + "atom_sequences": "Na Na Zn Zn As As", + "atom_sequences_plusplus": "Na Na Zn Zn As As 4.19 4.19 7.15 90 90 90", + "crystal_text_llm": "4.2 4.2 7.2\n90 90 90\nNa\n0.75 0.75 0.65\nNa\n0.25 0.25 0.35\nZn\n0.25 0.75 0.00\nZn\n0.75 0.25 0.00\nAs\n0.25 0.25 0.78\nAs\n0.75 0.75 0.22", + "slices": "Na Na Zn Zn As As 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o - 2 4 o + - 3 4 o o - 3 4 + o - 3 5 o - o 3 5 o o o " + }, + { + "local_env": "Cmcm\nHo (2c) [Cd]12[Cd@]34[Cd]567[Cd]892[Cd@@]2%10[Cd]%11%121[Cd]1%133[Cd@]45[Cd]3[Cd]457[Ho]68%121[Cd]1%133[Ho@@]2%11[Cd@]51[Ho@]9%104\nCd (2c) [Cd]12[Ho]345[Cd]6[Ho]781[Cd]19%105[Cd]5%113[Ho@@]32[Cd]28%10[Cd]879[Ho@@]76[Cd]415[Cd@@]87[Cd@]%1132\nCd (4g) [Cd]12[Cd@]34[Ho]562[Cd@@]21[Cd]1784[Cd@@]49[Ho@]35[Cd@@]31[Cd@@]18[Cd@@]7([Ho@@]624)[Ho@@]931", + "composition": "Cd6Ho2", + "cif_symmetrized": "data_HoCd3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.19\n_cell_length_b 10.87\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HoCd3\n_chemical_formula_sum 'Ho4 Cd12'\n_cell_volume 381.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.37 0.25 1.0\n Cd Cd1 8 0.22 0.1 0.25 1.0\n Cd Cd2 4 0.0 0.18 0.75 1.0\n", + "cif_p1": "data_HoCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 6.52\n_cell_length_c 6.52\n_cell_angle_alpha 113.02\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCd3\n_chemical_formula_sum 'Ho2 Cd6'\n_cell_volume 190.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.75 0.37 0.63 1.0\n Ho Ho7 1 0.25 0.63 0.37 1.0\n Cd Cd0 1 0.75 0.82 0.18 1.0\n Cd Cd1 1 0.25 0.18 0.82 1.0\n Cd Cd2 1 0.75 0.31 0.12 1.0\n Cd Cd3 1 0.25 0.69 0.88 1.0\n Cd Cd4 1 0.25 0.12 0.31 1.0\n Cd Cd5 1 0.75 0.88 0.69 1.0\n", + "zmatrix": "Ho\nHo 1 3.8\nCd 2 3.2 1 90\nCd 1 3.2 2 90 3 180\nCd 3 3.2 2 60 1 47\nCd 4 3.2 1 60 2 -47\nCd 5 3.2 4 30 1 180\nCd 6 3.2 3 30 2 -180", + "mbid": "mb-log-kvrh-04281", + "atom_sequences": "Ho Ho Cd Cd Cd Cd Cd Cd", + "atom_sequences_plusplus": "Ho Ho Cd Cd Cd Cd Cd Cd 4.88 6.52 6.52 113 90 90", + "crystal_text_llm": "4.9 6.5 6.5\n113 90 90\nHo\n0.75 0.37 0.63\nHo\n0.25 0.63 0.37\nCd\n0.75 0.82 0.18\nCd\n0.25 0.18 0.82\nCd\n0.75 0.31 0.12\nCd\n0.25 0.69 0.88\nCd\n0.25 0.12 0.31\nCd\n0.75 0.88 0.69", + "slices": "Ho Ho Cd Cd Cd Cd Cd Cd 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 1 o o o 0 1 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o o + 0 2 o - o 0 2 o o + 0 7 o - o 0 7 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o o o 1 7 - o o 1 7 o o o 1 3 o o - 1 3 o + o 1 6 o o o 1 6 o + o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 + o - 2 6 o + o 2 6 + + o 2 4 o o o 2 4 o + o 2 7 o o - 2 7 o o o 3 7 - - o 3 7 o - o 3 4 - o + 3 4 o o + 3 6 o o o 3 6 o o + 3 5 o - o 3 5 o o o 4 6 o o o 4 6 + o o 4 7 o - - 5 7 - o o 5 7 o o o 5 6 o + + " + }, + { + "local_env": "C2/m\nIr (1c) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ir][Te][Ir].[Te].[Ir]\nTe (2i) [Ir][Te][Ir].[Te].[Te].[Te].[Ir]\nIr (2i) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Te][Ir][Te].[Ir][Te][Ir].[Te]", + "composition": "Ir3Te6", + "cif_symmetrized": "data_Te2Ir\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 20.17\n_cell_length_b 4.07\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te12 Ir6'\n_cell_volume 443.93\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.04 0.5 0.22 1.0\n Te Te1 4 0.12 0.0 0.71 1.0\n Te Te2 4 0.22 0.0 0.24 1.0\n Ir Ir3 4 0.16 0.5 1.0 1.0\n Ir Ir4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 5.41\n_cell_length_c 10.29\n_cell_angle_alpha 90.38\n_cell_angle_beta 101.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te6 Ir3'\n_cell_volume 221.97\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.88 0.29 0.76 1.0\n Te Te1 1 0.12 0.71 0.24 1.0\n Te Te2 1 0.78 0.76 0.56 1.0\n Te Te3 1 0.54 0.22 0.09 1.0\n Te Te4 1 0.46 0.78 0.91 1.0\n Te Te5 1 0.22 0.24 0.44 1.0\n Ir Ir6 1 0.0 0.5 0.0 1.0\n Ir Ir7 1 0.34 0.0 0.68 1.0\n Ir Ir8 1 0.66 1.0 0.32 1.0\n", + "zmatrix": "Te\nTe 1 6.0\nTe 1 3.3 2 34\nTe 2 3.7 3 96 1 -66\nTe 1 3.7 3 72 2 -107\nTe 2 3.3 3 62 1 0\nIr 4 2.7 2 47 6 129\nIr 1 2.7 6 47 3 159\nIr 2 2.7 3 47 7 -85", + "mbid": "mb-log-kvrh-04282", + "atom_sequences": "Te Te Te Te Te Te Ir Ir Ir", + "atom_sequences_plusplus": "Te Te Te Te Te Te Ir Ir Ir 4.07 5.41 10.29 90 101 90", + "crystal_text_llm": "4.1 5.4 10.3\n90 101 89\nTe\n0.88 0.29 0.76\nTe\n0.12 0.71 0.24\nTe\n0.78 0.76 0.56\nTe\n0.54 0.22 0.09\nTe\n0.46 0.78 0.91\nTe\n0.22 0.24 0.44\nIr\n0.00 0.50 0.00\nIr\n0.34 0.00 0.68\nIr\n0.66 1.00 0.32", + "slices": "Te Te Te Te Te Te Ir Ir Ir 0 7 o o o 0 7 + o o 0 6 + o + 0 2 o o o 1 6 o o o 1 8 - o o 1 8 o o o 1 5 o o o 2 8 o o o 2 7 o + o 2 7 + + o 3 4 o - - 3 6 o o o 3 6 + o o 3 8 o - o 4 6 o o + 4 6 + o + 4 7 o + o 5 8 - - o 5 8 o - o 5 7 o o o " + }, + { + "local_env": "Pmma\nCd (2e) [Cd]1[Mg][Cd][Mg]1.[Mg][Cd]1[Mg][Cd]2([Mg]1)[Mg][Cd]([Mg]2)[Mg]\nMg (2f) [Mg]1[Cd]2[Cd]3[Cd@@]41[Mg][Cd@@]12[Cd]3[Cd]4[Mg]1.[Mg]1[Cd]2[Cd]1[Mg]2", + "composition": "Cd2Mg2", + "cif_symmetrized": "data_MgCd\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.98\n_cell_length_b 3.26\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural MgCd\n_chemical_formula_sum 'Mg2 Cd2'\n_cell_volume 86.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.25 0.5 0.32 1.0\n Cd Cd1 2 0.25 0.0 0.82 1.0\n", + "cif_p1": "data_MgCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 4.98\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCd\n_chemical_formula_sum 'Mg2 Cd2'\n_cell_volume 86.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.25 0.68 1.0\n Mg Mg1 1 0.5 0.75 0.32 1.0\n Cd Cd2 1 0.0 0.25 0.18 1.0\n Cd Cd3 1 0.0 0.75 0.82 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nCd 2 3.1 1 60\nCd 1 3.1 2 60 3 -105", + "mbid": "mb-log-kvrh-04283", + "atom_sequences": "Mg Mg Cd Cd", + "atom_sequences_plusplus": "Mg Mg Cd Cd 3.26 4.98 5.35 90 90 90", + "crystal_text_llm": "3.3 5.0 5.3\n90 90 90\nMg\n0.50 0.25 0.68\nMg\n0.50 0.75 0.32\nCd\n0.00 0.25 0.18\nCd\n0.00 0.75 0.82", + "slices": "Mg Mg Cd Cd 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 0 + o o 0 1 o - o 0 1 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 2 2 + o o 2 3 o - - 2 3 o o - 3 3 + o o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Cu@]123[Er]4567[Er]89%102[Cu@]26[Er]6%11%127[Cu@]75[Er]5%1334[Cu]3486[Er]681[Cu@]15[Er]5%148[Cu@@]96[Er]%102%113[Cu@@]%12%14[Er]7%13415\nEr (1b) [Cu]12[Er@]34[Cu]5[Er@]61[Cu@@]17[Er@]85[Cu@@]53[Er]39%101[Cu@@]14[Er@@]42[Cu@@]63[Er@@]27[Cu@@]94[Er@@]51[Cu@]8%102", + "composition": "CuEr", + "cif_symmetrized": "data_ErCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ErCu\n_chemical_formula_sum 'Er1 Cu1'\n_cell_volume 40.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ErCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErCu\n_chemical_formula_sum 'Er1 Cu1'\n_cell_volume 40.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Er\nCu 1 3.0", + "mbid": "mb-log-kvrh-04291", + "atom_sequences": "Er Cu", + "atom_sequences_plusplus": "Er Cu 3.43 3.43 3.43 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nEr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Er Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4_1/amd\nSn (2a) [Sn]1[Sc@]23[Sn][Sc@@]41[Sn]1[Sn@]56[Sn]2[Sc@]2([Sn]46)[Sn][Sc@]1([Sn]35)[Sn]2\nSn (2b) [Sn]1[Sc@]23[Sn][Sc@]41[Sn]1[Sn@]56[Sn]2[Sc@]2([Sn]46)[Sn][Sc@@]1([Sn]35)[Sn]2\nSn (4e) [Sc]12[Sn@]34[Sn@@]52[Sn@@]26[Sn@]74[Sc]3[Sc@]31[Sn@]14[Sc]867[Sc@@]61[Sn@@]13[Sc]526[Sn@@]481\nSc (4e) [Sn]1[Sn][Sn]2[Sn]1[Sc]1342[Sn]2[Sc@]56[Sn]4[Sn@]46[Sn]3[Sc@]34[Sn]1[Sn@@]253", + "composition": "Sc4Sn8", + "cif_symmetrized": "data_ScSn2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 31.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ScSn2\n_chemical_formula_sum 'Sc8 Sn16'\n_cell_volume 574.18\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 8 0.0 0.0 0.33 1.0\n Sn Sn1 8 0.0 0.0 0.16 1.0\n Sn Sn2 4 0.0 0.0 0.0 1.0\n Sn Sn3 4 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ScSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 15.95\n_cell_angle_alpha 97.72\n_cell_angle_beta 97.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSn2\n_chemical_formula_sum 'Sc4 Sn8'\n_cell_volume 287.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.95 0.2 0.4 1.0\n Sc Sc1 1 0.7 0.45 0.9 1.0\n Sc Sc2 1 0.05 0.8 0.6 1.0\n Sc Sc3 1 0.3 0.55 0.1 1.0\n Sn Sn4 1 0.78 0.03 0.07 1.0\n Sn Sn5 1 0.53 0.28 0.57 1.0\n Sn Sn6 1 0.22 0.97 0.93 1.0\n Sn Sn7 1 0.47 0.72 0.43 1.0\n Sn Sn8 1 0.12 0.38 0.75 1.0\n Sn Sn9 1 0.88 0.62 0.25 1.0\n Sn Sn10 1 0.38 0.12 0.25 1.0\n Sn Sn11 1 0.62 0.88 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 8.1\nSc 1 5.7 2 44\nSc 1 5.7 3 91 2 -180\nSn 4 3.1 1 67 3 -165\nSn 3 3.1 1 29 2 -30\nSn 2 3.1 3 67 6 180\nSn 6 3.0 1 58 3 0\nSn 2 3.2 3 28 6 -90\nSn 4 3.2 1 28 8 90\nSn 10 3.0 1 62 4 0\nSn 9 3.0 3 62 2 0", + "mbid": "mb-log-kvrh-04296", + "atom_sequences": "Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Sn Sn 4.28 4.28 15.95 97 97 90", + "crystal_text_llm": "4.3 4.3 15.9\n97 97 90\nSc\n0.95 0.20 0.40\nSc\n0.70 0.45 0.90\nSc\n0.05 0.80 0.60\nSc\n0.30 0.55 0.10\nSn\n0.78 0.03 0.07\nSn\n0.53 0.28 0.57\nSn\n0.22 0.97 0.93\nSn\n0.47 0.72 0.43\nSn\n0.12 0.38 0.75\nSn\n0.88 0.62 0.25\nSn\n0.38 0.12 0.25\nSn\n0.62 0.88 0.75", + "slices": "Sc Sc Sc Sc Sn Sn Sn Sn Sn Sn Sn Sn 0 10 o o o 0 10 + o o 0 9 o - o 0 9 o o o 0 7 o - o 0 7 o o o 0 7 + - o 0 7 + o o 0 5 o o o 0 5 + o o 0 2 + - o 0 2 + o o 1 8 o o o 1 8 + o o 1 11 o - o 1 11 o o o 1 6 o - o 1 6 o o o 1 6 + - o 1 6 + o o 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 2 7 - o o 2 7 o o o 2 5 - o o 2 5 - + o 2 5 o o o 2 5 o + o 2 11 - o o 2 11 o o o 2 8 o o o 2 8 o + o 3 6 o - - 3 6 o o - 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 9 - o o 3 9 o o o 3 10 o o o 3 10 o + o 4 6 o - - 4 6 + - - 4 10 o o o 4 10 + o o 4 9 o - o 4 9 o o o 5 7 o - o 5 7 o o o 5 8 o o o 5 8 + o o 5 11 o - o 5 11 o o o 6 8 o o o 6 8 o + o 6 11 - o o 6 11 o o o 7 10 o o o 7 10 o + o 7 9 - o o 7 9 o o o 8 11 - - o 8 11 - o o 8 11 o - o 8 11 o o o 9 10 o o o 9 10 o + o 9 10 + o o 9 10 + + o " + }, + { + "local_env": "P-62m\nNi (1b) [Al]1234[Al]567[Al]891[Ce]12[Al]2%10%11[Ni]%12468[Al]41%10[Ce]35[Al]%11%124[Ce]792\nNi (2c) [Ce]1234[Ce]567[Al]891[Ce]1%104[Ce]4%11%123[Al]325[Ce]2574[Ce]4681[Ni]9%1132[Al]%10%1254\nAl (3f) [Al]12345[Ni]678[Al]9%10%114[Ni]4%121[Al]1569[Ce]567[Ni]793[Ce]415[Ce]137[Ni]452[Ce]8%10([Ce]%11%1214)[Ce]6935\nCe (3g) [Al]1[Ni]2[Al]3[Al]4[Ni]1[Ce]1562[Ni]234[Al]3[Ni]6[Al]1[Ni]5[Al]23", + "composition": "Al3Ce3Ni3", + "cif_symmetrized": "data_CeAlNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.89\n_cell_length_b 6.89\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural CeAlNi\n_chemical_formula_sum 'Ce3 Al3 Ni3'\n_cell_volume 166.17\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.23 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CeAlNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.89\n_cell_length_b 6.89\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAlNi\n_chemical_formula_sum 'Ce3 Al3 Ni3'\n_cell_volume 166.17\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.0 0.58 0.5 1.0\n Ce Ce7 1 0.58 0.0 0.5 1.0\n Ce Ce8 1 0.42 0.42 0.5 1.0\n Al Al0 1 0.23 0.0 0.0 1.0\n Al Al1 1 0.77 0.77 0.0 1.0\n Al Al2 1 0.0 0.23 0.0 1.0\n Ni Ni3 1 0.33 0.67 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.0 1.0\n Ni Ni5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ce\nCe 1 6.9\nCe 1 3.6 2 15\nAl 2 3.1 3 58 1 50\nAl 3 3.1 4 95 1 -103\nAl 4 2.8 1 26 3 -157\nNi 5 2.7 6 30 3 -109\nNi 5 2.7 4 30 3 109\nNi 4 2.6 6 57 3 68", + "mbid": "mb-log-kvrh-04299", + "atom_sequences": "Ce Ce Ce Al Al Al Ni Ni Ni", + "atom_sequences_plusplus": "Ce Ce Ce Al Al Al Ni Ni Ni 6.89 6.89 4.04 90 90 120", + "crystal_text_llm": "6.9 6.9 4.0\n90 90 119\nCe\n0.00 0.58 0.50\nCe\n0.58 0.00 0.50\nCe\n0.42 0.42 0.50\nAl\n0.23 0.00 0.00\nAl\n0.77 0.77 0.00\nAl\n0.00 0.23 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.00 0.00 0.50", + "slices": "Ce Ce Ce Al Al Al Ni Ni Ni 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 4 - o o 0 4 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 6 o o o 0 6 o o + 1 6 o - o 1 6 o - + 1 7 o o o 1 7 o o + 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 + o o 1 5 + o + 1 8 + o o 2 5 o o o 2 5 o o + 2 8 o o o 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o o + 2 4 o o o 2 4 o o + 3 4 - - o 3 8 o o - 3 8 o o o 3 5 o o o 3 6 o - o 3 7 o o o 4 6 o o o 4 7 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 7 - o o 5 8 o o - 5 8 o o o 5 6 o o o " + }, + { + "local_env": "P6_3mc\nSc (2a) [Sc]12[Cu]3[Sn@]45[Cu]2[Sn@@]26[Cu]1[Sn@@]13[Sc]3752[Cu]254[Sn]4[Cu]867[Sc]6754[Cu]13([Sn]26)[Sn]87\nSn (2b) [Sc]12[Sc@]34[Cu]561[Sc]1[Sc@]75[Cu@@]54[Sn@]46[Cu]623[Sc]2[Sc@]56[Cu]1742\nCu (2b) [Sc]12[Sc]3[Sn@@]41[Sc]1[Sc]5[Sn@]62[Cu]2745[Sn@@]43[Sc]362[Sc]4[Sn@]173", + "composition": "Cu2Sc2Sn2", + "cif_symmetrized": "data_ScCuSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ScCuSn\n_chemical_formula_sum 'Sc2 Cu2 Sn2'\n_cell_volume 116.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.83 1.0\n Sn Sn2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_ScCuSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 6.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuSn\n_chemical_formula_sum 'Sc2 Cu2 Sn2'\n_cell_volume 116.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 1.0 1.0\n Sc Sc1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.33 0.67 0.83 1.0\n Cu Cu3 1 0.67 0.33 0.33 1.0\n Sn Sn4 1 0.33 0.67 0.23 1.0\n Sn Sn5 1 0.67 0.33 0.73 1.0\n", + "zmatrix": "Sc\nSc 1 3.4\nCu 1 2.8 2 65\nCu 2 2.8 3 86 1 -128\nSn 4 2.6 2 71 3 -77\nSn 3 2.6 4 39 2 98", + "mbid": "mb-log-kvrh-04301", + "atom_sequences": "Sc Sc Cu Cu Sn Sn", + "atom_sequences_plusplus": "Sc Sc Cu Cu Sn Sn 4.42 4.42 6.87 90 90 120", + "crystal_text_llm": "4.4 4.4 6.9\n90 90 119\nSc\n0.00 0.00 1.00\nSc\n0.00 0.00 0.50\nCu\n0.33 0.67 0.83\nCu\n0.67 0.33 0.33\nSn\n0.33 0.67 0.23\nSn\n0.67 0.33 0.73", + "slices": "Sc Sc Cu Cu Sn Sn 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - - + 0 4 o - + 0 4 o o + 0 5 - o o 0 5 - - o 0 5 o o o 0 3 - o + 0 3 - - + 0 3 o o + 0 1 o o o 0 1 o o + 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o " + }, + { + "local_env": "I4/mcm\nPt (2a) [Mg]1[Mg][Pt]23[Mg][Pt]45([Mg][Pt]1([Mg]4)[Mg]5)([Mg]2)[Mg]3\nMg (4h) [Mg]1[Pt@]23[Pt@]1([Mg]2)[Mg][Pt]124[Pt]([Mg]3)([Mg]1)([Mg]2)[Mg]4.[Mg]", + "composition": "Mg4Pt2", + "cif_symmetrized": "data_Mg2Pt\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Mg2Pt\n_chemical_formula_sum 'Mg8 Pt4'\n_cell_volume 231.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.18 0.68 0.5 1.0\n Pt Pt1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Mg2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 5.34\n_cell_angle_alpha 106.5\n_cell_angle_beta 106.5\n_cell_angle_gamma 115.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Pt\n_chemical_formula_sum 'Mg4 Pt2'\n_cell_volume 115.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.82 0.68 0.5 1.0\n Mg Mg1 1 0.68 0.18 0.87 1.0\n Mg Mg2 1 0.18 0.32 0.5 1.0\n Mg Mg3 1 0.32 0.82 0.13 1.0\n Pt Pt4 1 0.75 0.75 0.0 1.0\n Pt Pt5 1 0.25 0.25 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.7\nMg 1 3.1 2 57\nMg 1 3.3 3 71 2 180\nPt 1 2.7 4 53 3 143\nPt 4 2.7 3 47 1 71", + "mbid": "mb-log-kvrh-04311", + "atom_sequences": "Mg Mg Mg Mg Pt Pt", + "atom_sequences_plusplus": "Mg Mg Mg Mg Pt Pt 5.34 5.34 5.34 106 106 115", + "crystal_text_llm": "5.3 5.3 5.3\n106 106 115\nMg\n0.82 0.68 0.50\nMg\n0.68 0.18 0.87\nMg\n0.18 0.32 0.50\nMg\n0.32 0.82 0.13\nPt\n0.75 0.75 0.00\nPt\n0.25 0.25 0.00", + "slices": "Mg Mg Mg Mg Pt Pt 0 5 o o o 0 5 + + + 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o + 0 4 o o o 0 4 o o + 0 1 o + o 0 1 o o - 1 3 o - o 1 3 o - + 1 3 + o + 1 4 o o + 1 4 o - + 1 2 o o o 1 2 + o + 1 5 o o + 1 5 + o + 2 4 - - o 2 4 o o + 2 3 o o + 2 3 o - o 2 5 o o o 2 5 o o + 3 4 - o o 3 4 o o o 3 5 o + o 3 5 o o o 4 5 o o o 4 5 + + o " + }, + { + "local_env": "P4/mbm\nNb (2a) [Ga]12[Nb]3456[Ga]7[Nb]89%10[Nb]%11%12%136[Nb]6%141[Nb]1%152[Nb]25%12([Ga]4%11)[Nb]41[Nb]1%15([Ga]3[Nb]9%141[Nb]8%136)[Nb]7%1024\nGa (4g) [Ga]12[Ga]3[Nb]4567[Nb]892[Nb]2%101[Nb]134([Nb@@]32[Nb@]69[Nb@@]713)[Nb@]58%10\nNb (4h) [Nb]12[Nb]3[Ga]4[Nb]5678[Ga]1[Ga]7[Nb]([Ga]25)[Nb]([Ga]36)[Ga]48", + "composition": "Ga4Nb6", + "cif_symmetrized": "data_Nb3Ga2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Nb3Ga2\n_chemical_formula_sum 'Nb6 Ga4'\n_cell_volume 170.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.18 0.68 0.5 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n Ga Ga2 4 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_Nb3Ga2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3Ga2\n_chemical_formula_sum 'Nb6 Ga4'\n_cell_volume 170.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.0 0.0 0.0 1.0\n Nb Nb5 1 0.0 0.5 0.5 1.0\n Nb Nb6 1 0.5 0.18 0.68 1.0\n Nb Nb7 1 0.5 0.32 0.18 1.0\n Nb Nb8 1 0.5 0.68 0.82 1.0\n Nb Nb9 1 0.5 0.82 0.32 1.0\n Ga Ga0 1 0.0 0.37 0.87 1.0\n Ga Ga1 1 0.0 0.13 0.37 1.0\n Ga Ga2 1 0.0 0.87 0.63 1.0\n Ga Ga3 1 0.0 0.63 0.13 1.0\n", + "zmatrix": "Nb\nNb 1 4.9\nNb 2 3.1 1 76\nNb 1 3.1 2 38 3 -77\nNb 2 3.1 3 71 4 -121\nNb 2 3.1 5 71 4 -60\nGa 3 2.6 2 56 5 61\nGa 4 2.6 1 56 2 31\nGa 5 2.6 2 56 6 61\nGa 6 2.6 2 56 4 61", + "mbid": "mb-log-kvrh-04314", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga 3.53 6.95 6.95 90 90 90", + "crystal_text_llm": "3.5 7.0 7.0\n90 90 90\nNb\n0.00 0.00 0.00\nNb\n0.00 0.50 0.50\nNb\n0.50 0.18 0.68\nNb\n0.50 0.32 0.18\nNb\n0.50 0.68 0.82\nNb\n0.50 0.82 0.32\nGa\n0.00 0.37 0.87\nGa\n0.00 0.13 0.37\nGa\n0.00 0.87 0.63\nGa\n0.00 0.63 0.13", + "slices": "Nb Nb Nb Nb Nb Nb Ga Ga Ga Ga 0 4 - - - 0 4 o - - 0 5 - - o 0 5 o - o 0 2 - o - 0 2 o o - 0 3 - o o 0 3 o o o 0 8 o - - 0 9 o - o 0 6 o o - 0 7 o o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o o o 1 5 - o o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 6 o o o 1 9 o o o 1 8 o o o 2 7 o o o 2 7 + o o 2 8 o - o 2 8 + - o 2 6 o o o 2 6 + o o 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 6 o o - 3 6 + o - 4 9 o o + 4 9 + o + 4 6 o o o 4 6 + o o 4 8 o o o 4 8 + o o 5 9 o o o 5 9 + o o 5 7 o + o 5 7 + + o 5 8 o o o 5 8 + o o 6 9 o o + 7 8 o - o " + }, + { + "local_env": "Pm-3m\nY (1a) [Pt@@]123[Pt@@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Y]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Y]1234[Pt@@]56[Pt@]73[Y]389%10[Pt]%11%12%132[Pt]2%141[Pt]43%11[Pt]18%13[Pt]3%12%14[Y]462[Pt@@]25[Pt@]79[Y]%101342", + "composition": "Pt3Y", + "cif_symmetrized": "data_YPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YPt3\n_chemical_formula_sum 'Y1 Pt3'\n_cell_volume 70.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPt3\n_chemical_formula_sum 'Y1 Pt3'\n_cell_volume 70.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Y\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-04317", + "atom_sequences": "Y Pt Pt Pt", + "atom_sequences_plusplus": "Y Pt Pt Pt 4.13 4.13 4.13 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Y Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P4/mmm\nNb (2a) [Nb]12345[Rh]678[Rh]9%104[Nb@]48[Rh]8%111[Rh]124[Nb@]29[Rh@]41[Rh]138[Nb@]7%11[Rh]356[Nb@@]41[Rh@]%1023\nRh (2d) [Rh@]123[Nb@]45[Nb]673[Rh@@]38[Nb@@]91[Nb]1%102[Rh@]24[Nb]4%115[Rh]5%1261[Nb]139[Nb]%1025[Rh@@]%111[Nb]784%12", + "composition": "Nb2Rh2", + "cif_symmetrized": "data_NbRh\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural NbRh\n_chemical_formula_sum 'Nb1 Rh1'\n_cell_volume 32.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_NbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRh\n_chemical_formula_sum 'Nb2 Rh2'\n_cell_volume 64.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 2.9\nRh 1 2.8 2 59\nRh 1 2.8 2 59 3 -73", + "mbid": "mb-log-kvrh-04318", + "atom_sequences": "Nb Nb Rh Rh", + "atom_sequences_plusplus": "Nb Nb Rh Rh 3.88 4.07 4.07 90 90 90", + "crystal_text_llm": "3.9 4.1 4.1\n90 90 90\nNb\n0.00 0.00 0.00\nNb\n0.00 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.00", + "slices": "Nb Rh 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "I4/mcm\nB (2a) [Cr]1234[Cr@]56[Cr]782[Cr]29%101[Cr]1%11%123[Cr]3%1345[Cr]467([B@@]9%113)[Cr]38%10[Cr@]21[Cr]%12%1343\nCr (2c) [Cr]12345[Cr]6789[B@]%103[Cr]3%11%12%13[Cr]%14%15%161[B@@]12[Cr]2%179([B@]56[Cr]5%152[B@@]%12%16[Cr@]%10%135)[B@@]28[Cr]7%11([B@@]43%14)[Cr@]1%172\nB (4h) [Cr@@]123[Cr]4567[Cr]891[Cr]1%102[Cr]234[B@]36[B@@]45[Cr]578[Cr@@]91[Cr]%102345\nCr (8l) [Cr]12B3[Cr]4[B@@]56[B@@]71[Cr]1835[B@]32[Cr@]25[Cr@@]67[Cr@@]65[Cr]132[B@@]486", + "composition": "B6Cr10", + "cif_symmetrized": "data_Cr5B3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Cr5B3\n_chemical_formula_sum 'Cr20 B12'\n_cell_volume 294.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 16 0.17 0.33 0.35 1.0\n Cr Cr1 4 0.0 0.0 0.0 1.0\n B B2 8 0.12 0.38 0.0 1.0\n B B3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Cr5B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 6.29\n_cell_angle_alpha 115.61\n_cell_angle_beta 115.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr5B3\n_chemical_formula_sum 'Cr10 B6'\n_cell_volume 147.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr6 1 0.68 0.18 0.71 1.0\n Cr Cr7 1 0.97 0.47 0.29 1.0\n Cr Cr8 1 0.0 0.0 0.0 1.0\n Cr Cr9 1 0.5 0.5 0.0 1.0\n Cr Cr10 1 0.03 0.53 0.71 1.0\n Cr Cr11 1 0.18 0.03 0.71 1.0\n Cr Cr12 1 0.53 0.68 0.71 1.0\n Cr Cr13 1 0.82 0.97 0.29 1.0\n Cr Cr14 1 0.47 0.32 0.29 1.0\n Cr Cr15 1 0.32 0.82 0.29 1.0\n B B0 1 0.38 0.88 0.0 1.0\n B B1 1 0.12 0.38 0.0 1.0\n B B2 1 0.88 0.62 0.0 1.0\n B B3 1 0.62 0.12 0.0 1.0\n B B4 1 0.75 0.75 0.5 1.0\n B B5 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Cr\nCr 1 4.4\nCr 1 4.1 2 74\nCr 2 2.5 3 47 1 -151\nCr 1 4.0 3 60 4 105\nCr 5 2.9 1 45 3 90\nCr 1 2.9 5 45 6 -180\nCr 4 2.5 2 70 7 85\nCr 7 2.4 3 34 4 -38\nCr 4 2.5 7 42 9 139\nB 8 2.2 4 55 10 -61\nB 10 2.2 3 21 4 51\nB 2 2.2 4 55 8 -61\nB 9 2.2 4 55 2 -61\nB 10 2.3 9 51 2 -36\nB 1 2.3 7 51 5 36", + "mbid": "mb-log-kvrh-04320", + "atom_sequences": "Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr B B B B B B", + "atom_sequences_plusplus": "Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr B B B B B B 5.44 5.44 6.29 115 115 90", + "crystal_text_llm": "5.4 5.4 6.3\n115 115 89\nCr\n0.68 0.18 0.71\nCr\n0.97 0.47 0.29\nCr\n0.00 0.00 0.00\nCr\n0.50 0.50 0.00\nCr\n0.03 0.53 0.71\nCr\n0.18 0.03 0.71\nCr\n0.53 0.68 0.71\nCr\n0.82 0.97 0.29\nCr\n0.47 0.32 0.29\nCr\n0.32 0.82 0.29\nB\n0.38 0.88 0.00\nB\n0.12 0.38 0.00\nB\n0.88 0.62 0.00\nB\n0.62 0.12 0.00\nB\n0.75 0.75 0.50\nB\n0.25 0.25 0.50", + "slices": "Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr B B B B B B 0 9 o - o 0 13 o o + 0 15 o o o 0 3 o o + 0 14 o - o 0 2 + o + 0 4 + o o 0 11 + o + 0 12 o o + 1 13 o o o 1 12 o o o 1 3 o o o 1 14 o o o 1 11 + o o 1 2 + o o 1 15 + o o 1 9 + o o 1 4 + o o 2 14 - - - 2 12 - - o 2 7 - - o 2 6 - - - 2 13 - o o 2 10 o - o 2 4 o - - 2 9 o - o 2 11 o o o 2 8 o o o 2 5 o o - 2 15 o o o 3 15 o o - 3 11 o o o 3 5 o o - 3 10 o o o 3 6 o o - 3 4 o o - 3 9 o o o 3 13 o o o 3 8 o o o 3 12 o o o 3 7 o o o 3 14 o o o 4 14 - o o 4 12 - o + 4 15 o o o 4 11 o o + 4 10 o o + 5 7 - - o 5 14 - - o 5 11 o o + 5 10 o - + 5 6 o - o 5 15 o o o 5 13 o o + 6 15 o o o 6 13 o + + 6 10 o o + 6 8 o o o 6 12 o o + 6 14 o o o 7 10 o o o 7 14 o o o 7 13 o + o 7 8 o + o 7 12 o o o 7 15 + + o 8 15 o o o 8 11 o o o 8 13 o o o 8 10 o - o 8 14 o o o 9 11 o o o 9 12 - o o 9 15 o + o 9 14 o o o 9 10 o o o 10 13 o + o 11 12 - o o " + }, + { + "local_env": "Cmcm\nSc (2c) [Ga][Sc]123([Ga][Ga][Ga]1)[Ga][Ga]3[Ga]2\nGa (2c) [Sc]1[Sc@]23[Sc][Sc@@]41[Ga]1[Sc@@]5([Sc]2)[Sc]3[Ga]1[Ga]45", + "composition": "Ga2Sc2", + "cif_symmetrized": "data_ScGa\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.03\n_cell_length_b 10.27\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ScGa\n_chemical_formula_sum 'Sc4 Ga4'\n_cell_volume 161.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.14 0.75 1.0\n Ga Ga1 4 0.0 0.42 0.75 1.0\n", + "cif_p1": "data_ScGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 4.03\n_cell_length_c 5.52\n_cell_angle_alpha 111.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa\n_chemical_formula_sum 'Sc2 Ga2'\n_cell_volume 80.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.25 0.86 0.72 1.0\n Sc Sc1 1 0.75 0.14 0.28 1.0\n Ga Ga2 1 0.25 0.58 0.16 1.0\n Ga Ga3 1 0.75 0.42 0.84 1.0\n", + "zmatrix": "Sc\nSc 1 3.6\nGa 2 2.9 1 51\nGa 1 2.9 2 51 3 -180", + "mbid": "mb-log-kvrh-04321", + "atom_sequences": "Sc Sc Ga Ga", + "atom_sequences_plusplus": "Sc Sc Ga Ga 3.91 4.03 5.52 111 90 90", + "crystal_text_llm": "3.9 4.0 5.5\n111 90 90\nSc\n0.25 0.86 0.72\nSc\n0.75 0.14 0.28\nGa\n0.25 0.58 0.16\nGa\n0.75 0.42 0.84", + "slices": "Sc Sc Ga Ga 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Imma\nSc (2e) [Ga]12[Ga]3[Ga]4[Ga]2[Ga]2[Ga]5[Ga]6[Ga]1[Ga]3[Ga]1[Sc]3256[Ga]4[Ga]13.[Sc].[Sc]\nGa (4h) [Ga]1[Sc]2[Ga]3[Sc]1[Sc]1[Sc]45[Sc]2[Ga]4[Ga]3[Ga]15", + "composition": "Ga4Sc2", + "cif_symmetrized": "data_ScGa2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.12\n_cell_length_b 6.63\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural ScGa2\n_chemical_formula_sum 'Sc4 Ga8'\n_cell_volume 218.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.25 0.56 1.0\n Ga Ga1 8 0.0 0.05 0.16 1.0\n", + "cif_p1": "data_ScGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 72.83\n_cell_angle_beta 68.33\n_cell_angle_gamma 68.33\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa2\n_chemical_formula_sum 'Sc2 Ga4'\n_cell_volume 109.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.56 0.69 0.19 1.0\n Sc Sc1 1 0.44 0.31 0.81 1.0\n Ga Ga2 1 0.16 0.3 0.39 1.0\n Ga Ga3 1 0.84 0.7 0.61 1.0\n Ga Ga4 1 0.16 0.89 0.8 1.0\n Ga Ga5 1 0.84 0.11 0.2 1.0\n", + "zmatrix": "Sc\nSc 1 3.5\nGa 1 2.9 2 56\nGa 2 2.9 1 56 3 180\nGa 4 2.5 2 65 1 84\nGa 3 2.5 1 65 2 -84", + "mbid": "mb-log-kvrh-04322", + "atom_sequences": "Sc Sc Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sc Sc Ga Ga Ga Ga 4.12 5.58 5.58 72 68 68", + "crystal_text_llm": "4.1 5.6 5.6\n72 68 68\nSc\n0.56 0.69 0.19\nSc\n0.44 0.31 0.81\nGa\n0.16 0.30 0.39\nGa\n0.84 0.70 0.61\nGa\n0.16 0.89 0.80\nGa\n0.84 0.11 0.20", + "slices": "Sc Sc Ga Ga Ga Ga 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 1 o + - 0 4 o o - 0 4 o o o 0 4 + o - 0 5 - + o 0 5 o o o 0 5 o + o 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 - o + 1 5 o o o 1 5 o o + 1 3 - o o 1 3 o - o 1 3 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 3 - o o 3 4 o o o 3 4 + o o 3 5 o + o 4 5 - + + " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Nd]2[Nd@]34[Nd]1[Nd]152[Mg][Nd@]25[Nd]567[Nd]4([Mg]3)([Mg]5)[Nd]2([Mg]1)([Mg]6)[Mg]7\nNd (1b) [Nd][Mg][Nd][Mg][Nd@]12[Mg][Nd@]3([Mg][Nd])[Mg][Nd@@]([Mg]1)([Mg]2)[Mg]3.[Nd]", + "composition": "MgNd", + "cif_symmetrized": "data_NdMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdMg\n_chemical_formula_sum 'Nd1 Mg1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.5 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NdMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdMg\n_chemical_formula_sum 'Nd1 Mg1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nd\nMg 1 3.4", + "mbid": "mb-log-kvrh-04332", + "atom_sequences": "Nd Mg", + "atom_sequences_plusplus": "Nd Mg 3.89 3.89 3.89 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nNd\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Nd Mg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Li][P][Li].[Li][P][Li].[Li][P].[Li][P].[P][Sr].[P]\nLi (2c) [Li]P123[Sr][P]4([Sr]1)[Sr][P]([Sr]2)([Sr]3)[Sr]4\nP (2d) [Li][P]([Sr])([Sr])[Li].[Li][Sr].[Sr].[Sr].[Sr]", + "composition": "Li2P2Sr2", + "cif_symmetrized": "data_SrLiP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 8.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrLiP\n_chemical_formula_sum 'Sr2 Li2 P2'\n_cell_volume 134.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Li Li1 2 0.33 0.67 0.25 1.0\n P P2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_SrLiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 8.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiP\n_chemical_formula_sum 'Sr2 Li2 P2'\n_cell_volume 134.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Sr Sr5 1 0.0 0.0 0.5 1.0\n Li Li0 1 0.33 0.67 0.25 1.0\n Li Li1 1 0.67 0.33 0.75 1.0\n P P2 1 0.33 0.67 0.75 1.0\n P P3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nLi 2 3.2 1 51\nLi 2 3.2 3 95 1 137\nP 4 2.5 2 67 3 67\nP 3 2.5 2 67 1 -70", + "mbid": "mb-log-kvrh-04333", + "atom_sequences": "Sr Sr Li Li P P", + "atom_sequences_plusplus": "Sr Sr Li Li P P 4.38 4.38 8.06 90 90 120", + "crystal_text_llm": "4.4 4.4 8.1\n90 90 119\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nLi\n0.33 0.67 0.25\nLi\n0.67 0.33 0.75\nP\n0.33 0.67 0.75\nP\n0.67 0.33 0.25", + "slices": "Sr Sr Li Li P P 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Hf]12345[Hf]678[Mn]9%10%112[Hf]2%121[Mn]1%13%143[Mn]3%1546[Mn]46%16591[Mn]158%10[Hf]873[Mn]3%14%156[Hf]62%13[Mn]%11%1241[Hf]%165836\nHf (4f) [Hf]12345[Mn]678[Mn]9%101[Mn]1%11%123[Mn]3%13%145[Mn]5%154[Mn]4%1626[Mn]26%178[Hf]8%1879[Mn]79%101[Hf]%11342[Mn]12%14%15[Hf]35%166[Mn]4%17%18[Mn]589[Hf]%12%1371[Mn]2345\nMn (6h) [Hf]1234[Hf]567[Mn]89%102[Mn]2%11%124[Hf]4%131[Mn]1%1435[Hf]356[Mn]6%1578[Mn]789%11[Hf]9%1124[Mn]2%1313[Mn]%10%12%14679[Hf]5%158%112", + "composition": "Hf4Mn8", + "cif_symmetrized": "data_HfMn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfMn2\n_chemical_formula_sum 'Hf4 Mn8'\n_cell_volume 169.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.44 1.0\n Mn Mn1 6 0.17 0.34 0.75 1.0\n Mn Mn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfMn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMn2\n_chemical_formula_sum 'Hf4 Mn8'\n_cell_volume 169.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.44 1.0\n Hf Hf9 1 0.67 0.33 0.94 1.0\n Hf Hf10 1 0.67 0.33 0.56 1.0\n Hf Hf11 1 0.33 0.67 0.06 1.0\n Mn Mn0 1 0.17 0.34 0.75 1.0\n Mn Mn1 1 0.83 0.17 0.25 1.0\n Mn Mn2 1 0.34 0.17 0.25 1.0\n Mn Mn3 1 0.66 0.83 0.75 1.0\n Mn Mn4 1 0.0 0.0 0.0 1.0\n Mn Mn5 1 0.0 0.0 0.5 1.0\n Mn Mn6 1 0.83 0.66 0.25 1.0\n Mn Mn7 1 0.17 0.83 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nHf 1 3.0 2 35\nHf 1 3.0 3 110 2 180\nMn 2 2.9 3 58 1 29\nMn 3 2.9 1 98 4 0\nMn 6 2.4 4 35 1 60\nMn 5 2.4 2 66 3 -74\nMn 7 2.5 4 64 6 -113\nMn 5 2.5 7 30 1 128\nMn 6 2.4 7 60 1 -36\nMn 5 2.4 8 60 1 -75", + "mbid": "mb-log-kvrh-04338", + "atom_sequences": "Hf Hf Hf Hf Mn Mn Mn Mn Mn Mn Mn Mn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Mn Mn Mn Mn Mn Mn Mn Mn 4.9 4.9 8.16 90 90 120", + "crystal_text_llm": "4.9 4.9 8.2\n90 90 120\nHf\n0.33 0.67 0.44\nHf\n0.67 0.33 0.94\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.06\nMn\n0.17 0.34 0.75\nMn\n0.83 0.17 0.25\nMn\n0.34 0.17 0.25\nMn\n0.66 0.83 0.75\nMn\n0.00 0.00 0.00\nMn\n0.00 0.00 0.50\nMn\n0.83 0.66 0.25\nMn\n0.17 0.83 0.75", + "slices": "Hf Hf Hf Hf Mn Mn Mn Mn Mn Mn Mn Mn 0 10 - o o 0 10 o o o 0 5 - o o 0 5 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 6 o + o 0 6 o o o 0 9 o + o 0 9 o o o 0 9 + + o 0 11 o o o 0 4 o o o 0 3 o o o 0 7 o o o 1 11 o - o 1 11 + o o 1 8 o o + 1 8 + o + 1 8 + + + 1 6 o o + 1 7 o o o 1 7 o - o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 o - + 1 3 + o + 1 5 o o + 1 2 o o o 1 10 o o + 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 11 o - o 2 11 + o o 2 7 o o o 2 7 o - o 2 4 o o o 2 4 + o o 2 5 o o o 2 10 o o o 3 10 - o o 3 10 o o o 3 5 - o o 3 5 o + o 3 8 o + o 3 8 o o o 3 8 + + o 3 11 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 7 o o - 4 7 - - o 4 7 o o o 4 11 o o o 4 11 o - o 4 9 o o o 4 8 o o + 5 10 o o o 5 10 o - o 5 6 o o o 5 6 + o o 5 8 + o o 5 9 + o o 6 8 o o o 6 9 o o o 6 10 - - o 6 10 o o o 7 11 o o o 7 11 + o o 7 9 + + o 7 8 + + + 8 11 o - - 8 10 - - o 9 10 - - o 9 11 o - o " + }, + { + "local_env": "P6_3/mmc\nCu (2b) [As][Cu]([As])[As].[Li][Li].[Li][Li].[Li][Li]\nAs (2c) [Cu][As]([Cu])[Cu].[Li][Li].[Li][Li].[Li][Li].[Li].[Li]\nLi (4f) [Li][As]1[Cu][As]([Li])[Cu][As]([Cu]1)[Li].[Li][Li].[As]", + "composition": "As2Cu2Li4", + "cif_symmetrized": "data_Li2CuAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li2CuAs\n_chemical_formula_sum 'Li4 Cu2 As2'\n_cell_volume 120.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.91 1.0\n Cu Cu1 2 0.0 0.0 0.25 1.0\n As As2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuAs\n_chemical_formula_sum 'Li4 Cu2 As2'\n_cell_volume 120.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.41 1.0\n Li Li1 1 0.33 0.67 0.91 1.0\n Li Li2 1 0.67 0.33 0.09 1.0\n Li Li3 1 0.33 0.67 0.59 1.0\n Cu Cu4 1 0.0 0.0 0.75 1.0\n Cu Cu5 1 0.0 0.0 0.25 1.0\n As As6 1 0.33 0.67 0.25 1.0\n As As7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.6\nLi 1 2.6 2 149\nLi 2 2.6 1 31 3 0\nCu 4 2.8 2 62 1 60\nCu 3 2.8 1 62 4 -60\nAs 6 2.4 4 48 1 -90\nAs 5 2.4 1 48 2 -50", + "mbid": "mb-log-kvrh-04345", + "atom_sequences": "Li Li Li Li Cu Cu As As", + "atom_sequences_plusplus": "Li Li Li Li Cu Cu As As 4.19 4.19 7.93 90 90 120", + "crystal_text_llm": "4.2 4.2 7.9\n90 90 120\nLi\n0.67 0.33 0.41\nLi\n0.33 0.67 0.91\nLi\n0.67 0.33 0.09\nLi\n0.33 0.67 0.59\nCu\n0.00 0.00 0.75\nCu\n0.00 0.00 0.25\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", + "slices": "Li Li Li Li Cu Cu As As 0 5 o o o 0 5 + o o 0 5 + + o 0 6 o o o 0 6 o - o 0 6 + o o 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 0 7 o o o 1 7 - o o 1 7 o o o 1 7 o + o 1 2 - o + 1 2 o o + 1 2 o + + 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 1 6 o o + 2 5 o o o 2 5 + o o 2 5 + + o 2 6 o o o 2 6 o - o 2 6 + o o 2 7 o o - 3 7 - o o 3 7 o o o 3 7 o + o 3 4 o + o 3 4 o o o 3 4 + + o 3 6 o o o 4 7 - o o 4 7 - - o 4 7 o o o 5 6 - - o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "P6_3/mmc\nY (2a) [Pt]1[As]2[Pt][As]3[Y]452([As]1[Pt]3)[As]1[Pt][As]5[Pt][As]4[Pt]1\nY (2b) [As]1[Pt]2[As][Pt]3[Y]452([Pt]1[As]3)[Pt]1[As][Pt]5[As][Pt]4[As]1\nAs (4f) [Y]12[Y]3[Pt]451[Y]1[Y]4[Pt]461[As]5[Pt]123[Y]4[Y]61\nPt (4f) [Y]1[Y]2[As]3[Pt]4561[As]2[Y]([Y]4)[As]6[Y]3[Y]5", + "composition": "As4Pt4Y4", + "cif_symmetrized": "data_YAsPt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 15.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YAsPt\n_chemical_formula_sum 'Y4 As4 Pt4'\n_cell_volume 246.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Y Y1 2 0.0 0.0 0.25 1.0\n As As2 4 0.33 0.67 0.88 1.0\n Pt Pt3 4 0.33 0.67 0.37 1.0\n", + "cif_p1": "data_YAsPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 15.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsPt\n_chemical_formula_sum 'Y4 As4 Pt4'\n_cell_volume 246.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Y Y5 1 0.0 0.0 0.5 1.0\n Y Y6 1 0.0 0.0 0.25 1.0\n Y Y7 1 0.0 0.0 0.75 1.0\n As As0 1 0.33 0.67 0.88 1.0\n As As1 1 0.67 0.33 0.38 1.0\n As As2 1 0.67 0.33 0.12 1.0\n As As3 1 0.33 0.67 0.62 1.0\n Pt Pt8 1 0.33 0.67 0.37 1.0\n Pt Pt9 1 0.67 0.33 0.87 1.0\n Pt Pt10 1 0.67 0.33 0.63 1.0\n Pt Pt11 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Y\nY 1 7.7\nY 1 3.8 2 0\nY 2 3.8 3 180 1 0\nAs 4 3.2 2 129 3 0\nAs 2 3.1 3 54 4 0\nAs 1 3.1 3 54 6 0\nAs 2 3.1 4 54 5 0\nPt 6 2.5 3 63 2 -75\nPt 5 2.5 4 63 8 -105\nPt 8 2.5 4 63 2 -75\nPt 7 2.5 3 63 1 75", + "mbid": "mb-log-kvrh-04349", + "atom_sequences": "Y Y Y Y As As As As Pt Pt Pt Pt", + "atom_sequences_plusplus": "Y Y Y Y As As As As Pt Pt Pt Pt 4.31 4.31 15.36 90 90 120", + "crystal_text_llm": "4.3 4.3 15.4\n90 90 120\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nY\n0.00 0.00 0.25\nY\n0.00 0.00 0.75\nAs\n0.33 0.67 0.88\nAs\n0.67 0.33 0.38\nAs\n0.67 0.33 0.12\nAs\n0.33 0.67 0.62\nPt\n0.33 0.67 0.37\nPt\n0.67 0.33 0.87\nPt\n0.67 0.33 0.63\nPt\n0.33 0.67 0.13", + "slices": "Y Y Y Y As As As As Pt Pt Pt Pt 0 4 - - - 0 4 o - - 0 4 o o - 0 11 - - o 0 11 o - o 0 11 o o o 0 9 - o - 0 9 - - - 0 9 o o - 0 6 - o o 0 6 - - o 0 6 o o o 1 8 - - o 1 8 o - o 1 8 o o o 1 7 - - o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 10 - o o 1 10 - - o 1 10 o o o 2 11 - - o 2 11 o - o 2 11 o o o 2 8 - - o 2 8 o - o 2 8 o o o 2 6 - o o 2 6 - - o 2 6 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 7 - - o 3 7 o - o 3 7 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 10 - o o 3 10 - - o 3 10 o o o 3 9 - o o 3 9 - - o 3 9 o o o 4 9 - o o 4 9 o o o 4 9 o + o 5 8 o o o 5 8 o - o 5 8 + o o 6 11 o o o 6 11 o - o 6 11 + o o 7 10 - o o 7 10 o o o 7 10 o + o " + }, + { + "local_env": "P4_2/mnm\nMg (2a) [H].[H].[H].[H].[MgH2]\nH (4f) [Mg][Mg].[MgH]", + "composition": "H4Mg2", + "cif_symmetrized": "data_MgH2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural MgH2\n_chemical_formula_sum 'Mg2 H4'\n_cell_volume 61.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n H H1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_MgH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH2\n_chemical_formula_sum 'Mg2 H4'\n_cell_volume 61.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n H H2 1 0.2 0.8 0.5 1.0\n H H3 1 0.8 0.2 0.5 1.0\n H H4 1 0.3 0.3 0.0 1.0\n H H5 1 0.7 0.7 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.5\nH 1 1.9 2 90\nH 1 1.9 3 180 2 0\nH 2 1.9 1 25 3 90\nH 1 2.0 5 79 3 -90", + "mbid": "mb-log-kvrh-04352", + "atom_sequences": "Mg Mg H H H H", + "atom_sequences_plusplus": "Mg Mg H H H H 4.52 4.52 3.01 90 90 90", + "crystal_text_llm": "4.5 4.5 3.0\n90 90 90\nMg\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nH\n0.20 0.80 0.50\nH\n0.80 0.20 0.50\nH\n0.30 0.30 0.00\nH\n0.70 0.70 0.00", + "slices": "Mg Mg H H H H 0 4 o o o 0 4 o o + 0 2 o o o 0 3 o o o 0 5 o o o 0 5 o o + 1 5 - - o 1 3 - o - 1 3 - o o 1 2 o - - 1 2 o - o 1 4 o o o " + }, + { + "local_env": "C2/m\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [Ti]1[Ti]O1.[Ti]#[Ti]\nO (2i) [Ti]O[Ti].[Ti]\nO (2i) [Ti]O[Ti].[Ti]\nO (2i) [Ti]O[Ti].[Ti][Ti]\nO (2i) [Ti]O[Ti].[Ti][Ti]", + "composition": "O10Ti6", + "cif_symmetrized": "data_Ti3O5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.88\n_cell_length_b 3.84\n_cell_length_c 9.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti3O5\n_chemical_formula_sum 'Ti12 O20'\n_cell_volume 354.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.05 0.0 0.36 1.0\n Ti Ti1 4 0.13 0.0 0.05 1.0\n Ti Ti2 4 0.22 0.0 0.74 1.0\n O O3 4 0.04 0.0 0.85 1.0\n O O4 4 0.09 0.5 0.34 1.0\n O O5 4 0.13 0.0 0.56 1.0\n O O6 4 0.18 0.5 0.05 1.0\n O O7 4 0.24 0.0 0.24 1.0\n", + "cif_p1": "data_Ti3O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 5.3\n_cell_length_c 9.35\n_cell_angle_alpha 90.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3O5\n_chemical_formula_sum 'Ti6 O10'\n_cell_volume 177.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.13 0.26 0.05 1.0\n Ti Ti1 1 0.87 0.74 0.95 1.0\n Ti Ti2 1 0.05 0.11 0.36 1.0\n Ti Ti3 1 0.95 0.89 0.64 1.0\n Ti Ti4 1 0.78 0.56 0.26 1.0\n Ti Ti5 1 0.22 0.44 0.74 1.0\n O O6 1 0.68 0.35 0.05 1.0\n O O7 1 0.32 0.65 0.95 1.0\n O O8 1 0.24 0.48 0.24 1.0\n O O9 1 0.76 0.52 0.76 1.0\n O O10 1 0.59 0.18 0.34 1.0\n O O11 1 0.41 0.82 0.66 1.0\n O O12 1 0.96 0.91 0.15 1.0\n O O13 1 0.04 0.09 0.85 1.0\n O O14 1 0.87 0.74 0.44 1.0\n O O15 1 0.13 0.26 0.56 1.0\n", + "zmatrix": "Ti\nTi 1 9.0\nTi 1 3.0 2 32\nTi 2 3.0 3 46 1 0\nTi 3 3.1 1 62 4 -21\nTi 4 3.1 2 62 3 21\nO 1 2.0 5 44 3 -130\nO 2 2.0 6 44 4 130\nO 5 2.0 1 42 3 -54\nO 6 2.0 2 42 4 54\nO 3 2.0 5 40 9 165\nO 4 2.0 6 40 10 -165\nO 5 2.0 7 86 9 -98\nO 6 2.0 8 86 10 98\nO 5 1.9 4 3 12 102\nO 6 1.9 3 3 11 -102", + "mbid": "mb-log-kvrh-04353", + "atom_sequences": "Ti Ti Ti Ti Ti Ti O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti O O O O O O O O O O 3.84 5.3 9.35 90 90 111", + "crystal_text_llm": "3.8 5.3 9.3\n90 90 111\nTi\n0.13 0.26 0.05\nTi\n0.87 0.74 0.95\nTi\n0.05 0.11 0.36\nTi\n0.95 0.89 0.64\nTi\n0.78 0.56 0.26\nTi\n0.22 0.44 0.74\nO\n0.68 0.35 0.05\nO\n0.32 0.65 0.95\nO\n0.24 0.48 0.24\nO\n0.76 0.52 0.76\nO\n0.59 0.18 0.34\nO\n0.41 0.82 0.66\nO\n0.96 0.91 0.15\nO\n0.04 0.09 0.85\nO\n0.87 0.74 0.44\nO\n0.13 0.26 0.56", + "slices": "Ti Ti Ti Ti Ti Ti O O O O O O O O O O 0 13 o o - 0 12 - - o 0 6 - o o 0 6 o o o 0 7 o o - 0 8 o o o 1 9 o o o 1 7 o o o 1 7 + o o 1 6 o o + 1 13 + + o 1 12 o o + 2 12 - - o 2 14 - - o 2 10 - o o 2 10 o o o 2 8 o o o 2 15 o o o 3 14 o o o 3 11 o o o 3 11 + o o 3 9 o o o 3 15 + + o 3 13 + + o 4 8 o o o 4 8 + o o 4 6 o o o 4 10 o o o 4 12 o o o 4 14 o o o 5 15 o o o 5 13 o o o 5 9 - o o 5 9 o o o 5 11 o o o 5 7 o o o " + }, + { + "local_env": "I4_1md\nLa (2a) [Ge]1[Al][Ge]2[La@@]34[Al]1[Ge][Al][Ge]3[Al][Ge][Al]4[Ge][Al]2\nGe (2a) [La][Ge@]12[Al]345[La@@]67[Al@@]82[La]247[La]475[Al@@]1([La@@]364)[La@]827\nAl (2a) [La][Ge]1[La]2[Ge@]34[Al]1([La])([La])[Ge]1[La@@]23[La]41", + "composition": "Al2Ge2La2", + "cif_symmetrized": "data_LaAlGe\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 14.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural LaAlGe\n_chemical_formula_sum 'La4 Al4 Ge4'\n_cell_volume 283.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.0 0.75 1.0\n Al Al1 4 0.0 0.0 0.33 1.0\n Ge Ge2 4 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_LaAlGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 8.04\n_cell_angle_alpha 105.77\n_cell_angle_beta 105.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAlGe\n_chemical_formula_sum 'La2 Al2 Ge2'\n_cell_volume 141.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 1.0 1.0 1.0 1.0\n La La5 1 0.75 0.25 0.5 1.0\n Al Al0 1 0.58 0.58 0.17 1.0\n Al Al1 1 0.33 0.83 0.67 1.0\n Ge Ge2 1 0.42 0.42 0.83 1.0\n Ge Ge3 1 0.17 0.67 0.33 1.0\n", + "zmatrix": "La\nLa 1 4.3\nAl 2 3.3 1 108\nAl 1 3.3 2 50 3 60\nGe 4 2.5 2 67 1 -70\nGe 4 2.5 3 30 2 -120", + "mbid": "mb-log-kvrh-04366", + "atom_sequences": "La La Al Al Ge Ge", + "atom_sequences_plusplus": "La La Al Al Ge Ge 4.37 4.37 8.04 105 105 90", + "crystal_text_llm": "4.4 4.4 8.0\n105 105 89\nLa\n1.00 1.00 1.00\nLa\n0.75 0.25 0.50\nAl\n0.58 0.58 0.17\nAl\n0.33 0.83 0.67\nGe\n0.42 0.42 0.83\nGe\n0.17 0.67 0.33", + "slices": "La La Al Al Ge Ge 0 3 o o o 0 3 + o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 + o + 0 5 + + + 1 2 o - o 1 2 o o o 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 2 4 o o - 2 5 o o o 2 5 + o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "R-3m\nHo (1a) [Se][Ho]([Se])([Se])([Se])([Se])[Se]\nLi (1b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [Ho]1[Ho][Ho]1.[Li][Se][Li].[Li]", + "composition": "HoLiSe2", + "cif_symmetrized": "data_LiHoSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 19.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiHoSe2\n_chemical_formula_sum 'Li3 Ho3 Se6'\n_cell_volume 277.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Ho Ho1 3 0.0 0.0 0.0 1.0\n Se Se2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiHoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 6.91\n_cell_angle_alpha 34.12\n_cell_angle_beta 34.12\n_cell_angle_gamma 34.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoSe2\n_chemical_formula_sum 'Li1 Ho1 Se2'\n_cell_volume 92.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Ho Ho3 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.25 0.25 0.25 1.0\n Se Se2 1 0.75 0.75 0.75 1.0\n", + "zmatrix": "Li\nHo 1 9.7\nSe 2 4.9 1 0\nSe 1 4.9 3 180 2 -90", + "mbid": "mb-log-kvrh-04378", + "atom_sequences": "Li Ho Se Se", + "atom_sequences_plusplus": "Li Ho Se Se 6.91 6.91 6.91 34 34 34", + "crystal_text_llm": "6.9 6.9 6.9\n34 34 34\nLi\n0.50 0.50 0.50\nHo\n0.00 0.00 0.00\nSe\n0.25 0.25 0.25\nSe\n0.75 0.75 0.75", + "slices": "Li Ho Se Se 0 3 o - o 0 3 - o o 0 3 o o - 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 - - o 1 3 o - - 1 3 - o - " + }, + { + "local_env": "Pm-3m\nAu (1a) [Cu]1234[Cu]567[Cu]891[Au]1%1045[Cu]45%11[Cu@@]%122[Cu@]23[Cu@@]37[Cu@]76[Cu@]8([Cu@@]94%12)[Cu]%10%117[Cu]1523\nCu (3c) [Cu]1234[Cu]567[Au]893[Cu]3%1045[Cu]457[Cu@]72[Au@]21[Cu@]18[Cu@]82[Au]357[Cu]2%108[Au@]64[Cu@]912", + "composition": "AuCu3", + "cif_symmetrized": "data_Cu3Au\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Cu3Au\n_chemical_formula_sum 'Cu3 Au1'\n_cell_volume 53.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cu3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Au\n_chemical_formula_sum 'Cu3 Au1'\n_cell_volume 53.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 2.7\nCu 2 2.7 1 60\nAu 2 2.7 1 60 3 71", + "mbid": "mb-log-kvrh-04380", + "atom_sequences": "Cu Cu Cu Au", + "atom_sequences_plusplus": "Cu Cu Cu Au 3.77 3.77 3.77 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCu\n0.00 0.50 0.50\nCu\n0.50 0.50 0.00\nCu\n0.50 0.00 0.50\nAu\n0.00 0.00 0.00", + "slices": "Cu Cu Cu Au 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "C2/m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1d) [Li][S].[S].[S].[S].[S].[S]\nU (2g) [S][U]([S])([S])([S])([S])[S]\nLi (2h) [Li][S].[S].[S].[S].[S].[S]\nS (2i) [Li]S([U])([U])([Li])([Li])[Li]\nS (4j) [Li]S([U])([U])([Li])([Li])[Li]", + "composition": "Li4S6U2", + "cif_symmetrized": "data_Li2US3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.67\n_cell_length_b 11.53\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2US3\n_chemical_formula_sum 'Li8 U4 S12'\n_cell_volume 472.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.16 0.5 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Li Li2 2 0.0 0.5 0.5 1.0\n U U3 4 0.0 0.33 0.0 1.0\n S S4 8 0.25 0.33 0.75 1.0\n S S5 4 0.24 0.5 0.25 1.0\n", + "cif_p1": "data_Li2US3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.66\n_cell_length_c 6.66\n_cell_angle_alpha 119.92\n_cell_angle_beta 99.81\n_cell_angle_gamma 99.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2US3\n_chemical_formula_sum 'Li4 U2 S6'\n_cell_volume 236.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n Li Li2 1 0.5 0.84 0.16 1.0\n Li Li3 1 0.5 0.16 0.84 1.0\n U U10 1 0.0 0.67 0.33 1.0\n U U11 1 0.0 0.33 0.67 1.0\n S S4 1 0.25 0.74 0.74 1.0\n S S5 1 0.75 0.92 0.58 1.0\n S S6 1 0.75 0.58 0.92 1.0\n S S7 1 0.75 0.26 0.26 1.0\n S S8 1 0.25 0.08 0.42 1.0\n S S9 1 0.25 0.42 0.08 1.0\n", + "zmatrix": "Li\nLi 1 3.8\nLi 2 3.9 1 90\nLi 2 3.9 1 90 3 -180\nU 2 3.8 3 60 1 -56\nU 2 3.8 4 60 5 0\nS 2 2.7 6 45 5 54\nS 3 2.7 2 45 7 90\nS 4 2.7 2 45 7 -90\nS 2 2.7 8 90 9 -90\nS 6 2.7 4 45 2 55\nS 5 2.7 3 45 2 -55", + "mbid": "mb-log-kvrh-04390", + "atom_sequences": "Li Li Li Li U U S S S S S S", + "atom_sequences_plusplus": "Li Li Li Li U U S S S S S S 6.53 6.66 6.66 119 99 99", + "crystal_text_llm": "6.5 6.7 6.7\n119 99 99\nLi\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nLi\n0.50 0.84 0.16\nLi\n0.50 0.16 0.84\nU\n0.00 0.67 0.33\nU\n0.00 0.33 0.67\nS\n0.25 0.74 0.74\nS\n0.75 0.92 0.58\nS\n0.75 0.58 0.92\nS\n0.75 0.26 0.26\nS\n0.25 0.08 0.42\nS\n0.25 0.42 0.08", + "slices": "Li Li Li Li U U S S S S S S 0 7 - - - 0 8 - - - 0 9 - o o 0 6 o - - 0 11 o o o 0 10 o o o 1 11 o o o 1 10 o o o 1 6 o o o 1 9 o o o 1 7 o o o 1 8 o o o 2 6 o o - 2 11 o o o 2 10 o + o 2 8 o o - 2 9 o + o 2 7 o o o 3 10 o o o 3 6 o - o 3 11 o o + 3 7 o - o 3 8 o o o 3 9 o o + 4 8 - o - 4 9 - o o 4 7 - o o 4 11 o o o 4 10 o + o 4 6 o o o 5 9 - o o 5 7 - - o 5 8 - o o 5 10 o o o 5 6 o o o 5 11 o o + " + }, + { + "local_env": "I4/mmm\nCr (1a) [Be][Be][Be][Be][Be][Be][Be][Be].[Be][Be][Be][Be][Be][Be][Be][Be].[Be][Cr][Be].[Be].[Be]\nBe (4f) [Be][Be][Be][Be][Be][Be][Be][Be].[Be][Cr].[Be].[Be].[Cr]\nBe (4i) [Be][Be][Be][Be][Be][Be][Be][Be][Be].[Be][Be][Be].[Be][Be].[Cr]\nBe (4j) [Be][Cr][Be][Be][Be][Be][Be][Be][Be][Cr][Be].[Be][Be]", + "composition": "Be12Cr", + "cif_symmetrized": "data_Be12Cr\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.19\n_cell_length_b 7.19\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Be12Cr\n_chemical_formula_sum 'Be24 Cr2'\n_cell_volume 213.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.0 0.21 0.5 1.0\n Be Be1 8 0.0 0.35 0.0 1.0\n Be Be2 8 0.25 0.25 0.25 1.0\n Cr Cr3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Be12Cr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 81.89\n_cell_angle_beta 67.94\n_cell_angle_gamma 67.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be12Cr\n_chemical_formula_sum 'Be12 Cr1'\n_cell_volume 106.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.71 0.79 0.79 1.0\n Be Be1 1 0.5 0.0 0.5 1.0\n Be Be2 1 0.0 0.5 0.0 1.0\n Be Be3 1 0.5 0.5 0.0 1.0\n Be Be4 1 0.0 0.0 0.5 1.0\n Be Be5 1 0.35 0.65 0.65 1.0\n Be Be6 1 0.0 0.35 0.65 1.0\n Be Be7 1 0.0 0.65 0.35 1.0\n Be Be8 1 0.65 0.35 0.35 1.0\n Be Be9 1 0.29 0.21 0.21 1.0\n Be Be10 1 0.5 0.79 0.21 1.0\n Be Be11 1 0.5 0.21 0.79 1.0\n Cr Cr12 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Be\nBe 1 5.3\nBe 2 4.1 1 90\nBe 3 2.1 2 60 1 47\nBe 2 2.1 3 60 4 180\nBe 1 2.3 2 32 4 55\nBe 2 2.2 5 62 6 10\nBe 7 2.2 4 36 3 -65\nBe 6 2.2 4 36 2 35\nBe 3 2.1 2 8 5 -90\nBe 4 2.1 8 64 9 -72\nBe 2 2.1 7 64 6 43\nCr 10 2.6 3 71 5 56", + "mbid": "mb-log-kvrh-04391", + "atom_sequences": "Be Be Be Be Be Be Be Be Be Be Be Be Cr", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be Be Be Be Be Cr 4.12 5.49 5.49 81 67 67", + "crystal_text_llm": "4.1 5.5 5.5\n81 67 67\nBe\n0.71 0.79 0.79\nBe\n0.50 0.00 0.50\nBe\n0.00 0.50 0.00\nBe\n0.50 0.50 0.00\nBe\n0.00 0.00 0.50\nBe\n0.35 0.65 0.65\nBe\n0.00 0.35 0.65\nBe\n0.00 0.65 0.35\nBe\n0.65 0.35 0.35\nBe\n0.29 0.21 0.21\nBe\n0.50 0.79 0.21\nBe\n0.50 0.21 0.79\nCr\n0.00 0.00 0.00", + "slices": "Be Be Be Be Be Be Be Be Be Be Be Be Cr 0 5 o o o 0 5 + o o 0 3 o o + 0 1 o + o 0 10 o o + 0 7 + o o 0 6 + o o 0 2 + o + 0 4 + + o 0 11 o + o 0 12 + + + 0 12 o + + 1 10 o - o 1 5 o - o 1 9 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 7 + - o 1 8 o o o 1 11 o o o 1 12 + o o 1 12 o o + 2 6 o o - 2 8 - o o 2 3 - o o 2 3 o o o 2 10 - o o 2 11 o o - 2 9 o o o 2 5 o o - 2 7 o o o 2 12 o + o 2 12 o o o 3 11 o o - 3 9 o o o 3 5 o o - 3 7 o o o 3 6 + o - 3 8 o o o 3 10 o o o 3 12 + o o 3 12 o + o 4 7 o - o 4 8 - o o 4 11 - o o 4 10 o - o 4 5 o - o 4 9 o o o 4 6 o o o 4 12 o o + 4 12 o o o 5 6 o o o 5 6 + o o 5 11 o o o 5 7 o o o 5 7 + o o 5 12 o + + 5 8 o o o 5 10 o o o 6 11 - o o 6 11 o o o 6 12 o o + 6 8 - o o 6 8 o o o 6 9 o o o 6 7 o o o 7 8 - o o 7 8 o o o 7 10 - o o 7 10 o o o 7 9 o o o 7 12 o + o 8 9 o o o 8 9 + o o 8 11 o o o 8 12 + o o 8 10 o o o 9 10 o - o 9 11 o o - 9 12 + o o 9 12 o o o 10 12 + + o 10 12 o + o 11 12 + o + 11 12 o o + " + }, + { + "local_env": "Cmcm\nZr (2c) [Ge]1[Ge][Zr]23([Ge]1)([Ge][Ge][Ge]2)[Ge]1[Ge][Ge]3[Ge]1\nGe (2c) [Zr]12[Zr]3[Ge]4[Ge@]56[Ge]1[Zr]([Ge]36)[Zr]4[Ge]25\nGe (2c) [Zr]12[Zr]3[Zr]452[Zr]267[Zr]891[Zr]132[Ge@]9([Ge@@]468)[Ge@]571", + "composition": "Ge4Zr2", + "cif_symmetrized": "data_ZrGe2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.85\n_cell_length_b 15.17\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrGe2\n_chemical_formula_sum 'Zr4 Ge8'\n_cell_volume 222.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.1 0.75 1.0\n Ge Ge1 4 0.0 0.25 0.25 1.0\n Ge Ge2 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_ZrGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.82\n_cell_length_c 7.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGe2\n_chemical_formula_sum 'Zr2 Ge4'\n_cell_volume 111.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.1 0.75 0.21 1.0\n Zr Zr5 1 0.9 0.25 0.79 1.0\n Ge Ge0 1 0.44 0.75 0.88 1.0\n Ge Ge1 1 0.56 0.25 0.12 1.0\n Ge Ge2 1 0.25 0.25 0.5 1.0\n Ge Ge3 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 5.2\nGe 2 2.8 1 73\nGe 1 2.8 2 73 3 -180\nGe 1 2.9 2 28 3 -89\nGe 5 2.7 2 62 1 0", + "mbid": "mb-log-kvrh-04396", + "atom_sequences": "Zr Zr Ge Ge Ge Ge", + "atom_sequences_plusplus": "Zr Zr Ge Ge Ge Ge 3.85 3.82 7.83 90 104 90", + "crystal_text_llm": "3.8 3.8 7.8\n90 104 90\nZr\n0.10 0.75 0.21\nZr\n0.90 0.25 0.79\nGe\n0.44 0.75 0.88\nGe\n0.56 0.25 0.12\nGe\n0.25 0.25 0.50\nGe\n0.75 0.75 0.50", + "slices": "Zr Zr Ge Ge Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o - 0 2 o o - 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o + o 1 5 o - o 1 5 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 + o + 2 3 o o + 2 3 o + + 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "Pm-3m\nSr (1a) [Tl][Sr][Tl][Sr][Tl]1[Sr][Tl]([Sr]1)[Sr][Tl].[Tl][Sr][Tl][Sr][Tl]\nTl (1b) [Tl]1[Sr][Tl][Sr][Tl][Sr]1.[Tl][Sr][Tl]1[Sr][Tl]2[Sr][Tl]([Sr]1)[Sr]2", + "composition": "SrTl", + "cif_symmetrized": "data_SrTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrTl\n_chemical_formula_sum 'Sr1 Tl1'\n_cell_volume 69.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_SrTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTl\n_chemical_formula_sum 'Sr1 Tl1'\n_cell_volume 69.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nTl 1 3.6", + "mbid": "mb-log-kvrh-04403", + "atom_sequences": "Sr Tl", + "atom_sequences_plusplus": "Sr Tl 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Sr Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I-4\nSb (4g) [Hf]12[Hf]345[Hf@@]61[Hf@]17[Hf@]84[Hf]495[Hf@@]52[Hf]61([Sb]34)[Hf]7895\nHf (4g) [Hf]12[Hf]3[Hf]456[Sb]1[Hf]178[Hf]9%1034[Hf@]34[Sb]2[Hf@@]23[Hf]37%104[Hf]4619[Hf]5[Hf]8234\nHf (4g) [Hf]12[Sb]3[Hf@]41[Hf@@]12[Sb]4[Hf]245[Hf]673[Hf]([Sb]12)[Hf]127[Hf]6[Hf@]41[Sb]52\nHf (4g) [Hf]1[Hf]2[Hf@@]34[Hf]562[Sb]3[Hf@]24[Hf]347[Sb]1[Hf@]13[Hf]386[Sb]5[Hf@]58[Hf]4[Hf]27135", + "composition": "Hf12Sb4", + "cif_symmetrized": "data_Hf3Sb\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 11.24\n_cell_length_b 11.24\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Hf3Sb\n_chemical_formula_sum 'Hf24 Sb8'\n_cell_volume 719.7\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 8 0.02 0.35 0.98 1.0\n Hf Hf1 8 0.08 0.89 0.8 1.0\n Hf Hf2 8 0.19 0.78 0.24 1.0\n Sb Sb3 8 0.03 0.29 0.48 1.0\n", + "cif_p1": "data_Hf3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 8.44\n_cell_length_c 8.44\n_cell_angle_alpha 83.47\n_cell_angle_beta 70.29\n_cell_angle_gamma 70.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3Sb\n_chemical_formula_sum 'Hf12 Sb4'\n_cell_volume 359.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.69 0.19 0.02 1.0\n Hf Hf1 1 0.9 0.81 0.98 1.0\n Hf Hf2 1 0.12 0.98 0.19 1.0\n Hf Hf3 1 0.29 0.02 0.81 1.0\n Hf Hf4 1 1.0 0.38 0.67 1.0\n Hf Hf5 1 0.04 0.62 0.33 1.0\n Hf Hf6 1 0.63 0.33 0.38 1.0\n Hf Hf7 1 0.33 0.67 0.62 1.0\n Hf Hf8 1 0.02 0.4 0.03 1.0\n Hf Hf9 1 0.45 0.6 0.97 1.0\n Hf Hf10 1 0.58 0.97 0.4 1.0\n Hf Hf11 1 0.95 0.03 0.6 1.0\n Sb Sb12 1 0.49 0.32 0.74 1.0\n Sb Sb13 1 0.56 0.68 0.26 1.0\n Sb Sb14 1 0.19 0.26 0.32 1.0\n Sb Sb15 1 0.77 0.74 0.68 1.0\n", + "zmatrix": "Hf\nHf 1 10.7\nHf 1 6.4 2 56\nHf 1 6.4 2 56 3 -116\nHf 2 4.5 4 31 1 -40\nHf 3 3.2 1 41 4 -32\nHf 1 3.2 6 51 5 10\nHf 7 3.3 6 62 5 5\nHf 6 3.4 1 52 7 -159\nHf 8 3.2 5 56 2 -47\nHf 8 3.4 3 52 6 159\nHf 5 3.2 7 56 4 47\nSb 7 2.9 5 48 8 -65\nSb 8 2.9 7 55 11 24\nSb 6 2.9 9 55 7 -38\nSb 5 2.9 8 48 10 -74", + "mbid": "mb-log-kvrh-04404", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb 5.7 8.44 8.44 83 70 70", + "crystal_text_llm": "5.7 8.4 8.4\n83 70 70\nHf\n0.69 0.19 0.02\nHf\n0.90 0.81 0.98\nHf\n0.12 0.98 0.19\nHf\n0.29 0.02 0.81\nHf\n1.00 0.38 0.67\nHf\n0.04 0.62 0.33\nHf\n0.63 0.33 0.38\nHf\n0.33 0.67 0.62\nHf\n0.02 0.40 0.03\nHf\n0.45 0.60 0.97\nHf\n0.58 0.97 0.40\nHf\n0.95 0.03 0.60\nSb\n0.49 0.32 0.74\nSb\n0.56 0.68 0.26\nSb\n0.19 0.26 0.32\nSb\n0.77 0.74 0.68", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb 0 10 o - o 0 8 o o o 0 8 + o o 0 12 o o - 0 9 o o - 0 14 o o o 0 3 + o - 0 11 o o - 0 1 o - - 0 2 + - o 0 4 o o - 0 6 o o o 1 15 o o o 1 9 o o o 1 9 + o o 1 8 + o + 1 13 o o + 1 10 o o + 1 7 + o o 1 5 + o + 1 3 + + o 1 11 o + o 1 2 + o + 2 5 o o o 2 10 - o o 2 10 o o o 2 11 - + o 2 6 - + o 2 9 o o - 2 13 o o o 2 8 o + o 2 3 o + - 2 14 o + o 3 7 o - o 3 9 o - o 3 11 - o o 3 11 o o o 3 4 - o o 3 8 o o + 3 15 o - o 3 10 o - o 3 12 o o o 4 12 o o o 4 12 + o o 4 11 o o o 4 15 o o o 4 9 o o o 4 14 + o o 4 6 + o o 4 5 + o o 4 8 + o + 4 7 + o o 5 14 o o o 5 8 o o o 5 13 - o o 5 13 o o o 5 15 - o o 5 10 - o o 5 9 o o - 5 6 o o o 5 7 o o o 6 14 o o o 6 14 + o o 6 10 o - o 6 12 o o o 6 7 o o o 6 11 o o o 6 8 + o o 6 13 o o o 7 12 o o o 7 11 - + o 7 15 - o o 7 15 o o o 7 9 o o o 7 13 o o o 7 10 o o o 8 9 - o - 8 9 o o - 8 13 - o o 8 12 o o - 8 14 o o o 9 12 o o o 9 15 o o o 9 13 o o + 10 13 o o o 10 14 o + o 10 11 - + o 10 11 o + o 10 15 o o o 11 15 o - o 11 12 o o o 11 14 + o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@@]123[Sc@]45[Sc@]61[Rh@@]14[Sc]4789[Rh@@]%106[Sc]6%112[Sc]2%123[Rh@]35[Sc]5%1317[Rh]14%11%12[Sc]4735[Rh@]62[Sc]8%1014[Rh@]9%137\nSc (1b) [Sc@@]123[Rh]456[Rh]781[Sc@@]14[Rh@]49[Sc@]%108[Rh]8%11%122[Rh]2%13%143[Sc@]35[Rh]5%15%16%14[Sc]6782[Rh]%10%12%15([Sc@@]%11%135)[Sc@]9%16[Rh@@]143", + "composition": "RhSc", + "cif_symmetrized": "data_ScRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScRh\n_chemical_formula_sum 'Sc1 Rh1'\n_cell_volume 33.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRh\n_chemical_formula_sum 'Sc1 Rh1'\n_cell_volume 33.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nRh 1 2.8", + "mbid": "mb-log-kvrh-04405", + "atom_sequences": "Sc Rh", + "atom_sequences_plusplus": "Sc Rh 3.24 3.24 3.24 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nSc\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Sc Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nNa (2b) [Na][Na].[Na][Na].[Na][Na].[Na][P].[P].[P]\nP (2c) [Na]P([Na])([Na])([Na])[Na].[Na][Na].[Na][Na].[Na][Na]\nNa (4f) [Na]P([Na])[Na].[Na][P][Na].[Na][P].[Na][P].[Na]", + "composition": "Na6P2", + "cif_symmetrized": "data_Na3P\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 8.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Na3P\n_chemical_formula_sum 'Na6 P2'\n_cell_volume 189.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.33 0.67 0.58 1.0\n Na Na1 2 0.0 0.0 0.25 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Na3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 8.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3P\n_chemical_formula_sum 'Na6 P2'\n_cell_volume 189.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.25 1.0\n Na Na1 1 0.0 0.0 0.75 1.0\n Na Na2 1 0.33 0.67 0.58 1.0\n Na Na3 1 0.67 0.33 0.08 1.0\n Na Na4 1 0.67 0.33 0.42 1.0\n Na Na5 1 0.33 0.67 0.92 1.0\n P P6 1 0.33 0.67 0.25 1.0\n P P7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Na\nNa 1 4.4\nNa 2 3.2 1 62\nNa 1 3.2 3 91 2 -130\nNa 4 3.0 3 33 1 -99\nNa 3 3.0 2 62 5 -128\nP 1 2.9 3 45 4 -50\nP 2 2.9 5 45 6 -50", + "mbid": "mb-log-kvrh-04406", + "atom_sequences": "Na Na Na Na Na Na P P", + "atom_sequences_plusplus": "Na Na Na Na Na Na P P 4.97 4.97 8.85 90 90 120", + "crystal_text_llm": "5.0 5.0 8.9\n90 90 120\nNa\n0.00 0.00 0.25\nNa\n0.00 0.00 0.75\nNa\n0.33 0.67 0.58\nNa\n0.67 0.33 0.08\nNa\n0.67 0.33 0.42\nNa\n0.33 0.67 0.92\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Na Na Na Na Na Na P P 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "P6_3/mmc\nIr (2a) [Sn]1[Ir]2[Sn][Ir]341([Sn]2)[Sn][Ir]([Sn]3)[Sn]4\nSn (2c) [Ir]1[Ir][Sn]21[Ir][Ir]2.[Ir][Ir]", + "composition": "Ir2Sn2", + "cif_symmetrized": "data_SnIr\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SnIr\n_chemical_formula_sum 'Sn2 Ir2'\n_cell_volume 79.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 2 0.33 0.67 0.25 1.0\n Ir Ir1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SnIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnIr\n_chemical_formula_sum 'Sn2 Ir2'\n_cell_volume 79.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.67 0.33 0.75 1.0\n Sn Sn1 1 0.33 0.67 0.25 1.0\n Ir Ir2 1 0.0 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.7\nIr 2 2.7 1 48\nIr 2 2.7 3 63 1 132", + "mbid": "mb-log-kvrh-04415", + "atom_sequences": "Sn Sn Ir Ir", + "atom_sequences_plusplus": "Sn Sn Ir Ir 4.03 4.03 5.67 90 90 120", + "crystal_text_llm": "4.0 4.0 5.7\n90 90 120\nSn\n0.67 0.33 0.75\nSn\n0.33 0.67 0.25\nIr\n0.00 0.00 0.50\nIr\n0.00 0.00 0.00", + "slices": "Sn Sn Ir Ir 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mmm\nTe (1a) O1[Tb]2O[Tb]([Te]2)O[Tb]234O[Tb]1[Te][Tb@]1([Te]3)O[Tb]3O[Tb@]4([Te]3)O[Tb]([Te]2)O1\nO (2d) O1[Tb]O[Tb]2O[Tb](O[Tb]1)O2\nTb (2e) [O][Tb]([O])([O])[O]", + "composition": "O2Tb2Te", + "cif_symmetrized": "data_Tb2TeO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 12.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb2TeO2\n_chemical_formula_sum 'Tb4 Te2 O4'\n_cell_volume 196.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.0 0.34 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tb2TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 6.89\n_cell_angle_alpha 106.68\n_cell_angle_beta 106.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2TeO2\n_chemical_formula_sum 'Tb2 Te1 O2'\n_cell_volume 98.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb3 1 0.66 0.66 0.32 1.0\n Tb Tb4 1 0.34 0.34 0.68 1.0\n Te Te2 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Tb\nTb 1 3.6\nTe 1 3.5 2 74\nO 2 2.3 1 38 3 -90\nO 1 2.3 2 38 4 -180", + "mbid": "mb-log-kvrh-04419", + "atom_sequences": "Tb Tb Te O O", + "atom_sequences_plusplus": "Tb Tb Te O O 3.95 3.95 6.89 106 106 90", + "crystal_text_llm": "4.0 4.0 6.9\n106 106 89\nTb\n0.66 0.66 0.32\nTb\n0.34 0.34 0.68\nTe\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", + "slices": "Tb Tb Te O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 4 - - - 2 4 - o - 2 4 - o o 2 4 o o o 2 3 - - - 2 3 o - - 2 3 o - o 2 3 o o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "Fdd2\nO (2a) [P]O[P]\nO (4b) O=[P]\nP (4b) [O]P(=O)([O])[O]\nO (4b) [P]O[P]", + "composition": "O10P4", + "cif_symmetrized": "data_P2O5\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 8.17\n_cell_length_b 16.59\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P16 O40'\n_cell_volume 751.81\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x+1/2, y+1/2, z'\n 14 '-x+1/2, -y+1/2, z'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 16 0.08 0.08 0.1 1.0\n O O1 16 0.08 0.37 0.57 1.0\n O O2 16 0.08 0.31 0.13 1.0\n O O3 8 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 8.75\n_cell_angle_alpha 100.27\n_cell_angle_beta 100.27\n_cell_angle_gamma 111.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P4 O10'\n_cell_volume 187.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P10 1 0.74 0.4 0.35 1.0\n P P11 1 0.05 0.4 0.65 1.0\n P P12 1 0.15 0.99 0.85 1.0\n P P13 1 0.15 0.3 0.15 1.0\n O O0 1 0.89 0.73 0.38 1.0\n O O1 1 0.34 0.51 0.62 1.0\n O O2 1 0.48 0.14 0.88 1.0\n O O3 1 0.26 0.59 0.12 1.0\n O O4 1 0.01 0.01 0.0 1.0\n O O5 1 0.76 0.26 0.5 1.0\n O O6 1 0.87 0.21 0.23 1.0\n O O7 1 0.98 0.64 0.77 1.0\n O O8 1 0.96 0.12 0.73 1.0\n O O9 1 0.39 0.23 0.27 1.0\n", + "zmatrix": "P\nP 1 4.7\nP 2 3.0 1 116\nP 1 3.0 2 67 3 -105\nO 1 1.5 4 99 2 -91\nO 2 1.5 3 94 1 12\nO 6 3.3 2 80 3 106\nO 4 1.5 5 71 1 -159\nO 4 1.6 8 116 1 -118\nO 1 1.6 5 116 6 -55\nO 1 1.6 10 102 5 127\nO 10 2.5 6 65 7 -64\nO 10 2.4 12 61 7 -59\nO 1 1.6 4 23 10 28", + "mbid": "mb-log-kvrh-04428", + "atom_sequences": "P P P P O O O O O O O O O O", + "atom_sequences_plusplus": "P P P P O O O O O O O O O O 4.94 4.94 8.75 100 100 111", + "crystal_text_llm": "4.9 4.9 8.7\n100 100 111\nP\n0.74 0.40 0.35\nP\n0.05 0.40 0.65\nP\n0.15 0.99 0.85\nP\n0.15 0.30 0.15\nO\n0.89 0.73 0.38\nO\n0.34 0.51 0.62\nO\n0.48 0.14 0.88\nO\n0.26 0.59 0.12\nO\n0.01 0.01 0.00\nO\n0.76 0.26 0.50\nO\n0.87 0.21 0.23\nO\n0.98 0.64 0.77\nO\n0.96 0.12 0.73\nO\n0.39 0.23 0.27", + "slices": "P P P P O O O O O O O O O O 0 13 o o o 0 10 o o o 0 9 o o o 0 4 o o o 1 9 - o o 1 11 - o o 1 12 - o o 1 5 o o o 2 11 - o o 2 12 - + o 2 8 o + + 2 6 o + o 3 8 o o o 3 10 - o o 3 7 o o o 3 13 o o o " + }, + { + "local_env": "Pnnm\nFe (2a) [As][Fe]12([As])([As][Fe][As]1)[As][Fe][As]2\nAs (4g) [As][Fe]1[As]([Fe]1[As])[Fe].[As]", + "composition": "As4Fe2", + "cif_symmetrized": "data_FeAs2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.31\n_cell_length_b 5.99\n_cell_length_c 2.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural FeAs2\n_chemical_formula_sum 'Fe2 As4'\n_cell_volume 92.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n As As1 4 0.18 0.36 0.0 1.0\n", + "cif_p1": "data_FeAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 5.31\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAs2\n_chemical_formula_sum 'Fe2 As4'\n_cell_volume 92.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n As As2 1 0.0 0.18 0.36 1.0\n As As3 1 0.0 0.82 0.64 1.0\n As As4 1 0.5 0.68 0.14 1.0\n As As5 1 0.5 0.32 0.86 1.0\n", + "zmatrix": "Fe\nFe 1 4.3\nAs 1 2.4 2 26\nAs 2 2.4 3 105 1 126\nAs 2 2.4 3 88 4 -91\nAs 2 2.4 4 88 3 -91", + "mbid": "mb-log-kvrh-04442", + "atom_sequences": "Fe Fe As As As As", + "atom_sequences_plusplus": "Fe Fe As As As As 2.89 5.31 5.99 90 90 90", + "crystal_text_llm": "2.9 5.3 6.0\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nAs\n0.00 0.18 0.36\nAs\n0.00 0.82 0.64\nAs\n0.50 0.68 0.14\nAs\n0.50 0.32 0.86", + "slices": "Fe Fe As As As As 0 4 - - o 0 4 o - o 0 5 - o - 0 5 o o - 0 3 o - - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 1 5 o o o 1 4 o o o 2 3 o - o 4 5 o o - " + }, + { + "local_env": "Pm-3m\nHg (1a) [Li][Hg][Li].[Li][Hg].[Li][Hg].[Li][Hg].[Li][Hg].[Li][Hg].[Li][Hg]\nLi (1b) [Li][Hg]([Li])[Li].[Li][Hg][Li].[Li][Hg].[Li][Hg].[Hg].[Hg].[Hg].[Hg]", + "composition": "HgLi", + "cif_symmetrized": "data_LiHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LiHg\n_chemical_formula_sum 'Li1 Hg1'\n_cell_volume 37.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHg\n_chemical_formula_sum 'Li1 Hg1'\n_cell_volume 37.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nHg 1 2.9", + "mbid": "mb-log-kvrh-04446", + "atom_sequences": "Li Hg", + "atom_sequences_plusplus": "Li Hg 3.34 3.34 3.34 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nLi\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Li Hg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/m\nAc (2c) Cl[Ac](Cl)(Cl)(Cl)(Cl)Cl.[Cl].[Cl].[Cl]\nCl (6h) Cl[Ac](Cl)(Cl)Cl.Cl[Ac](Cl)Cl.Cl[Ac]Cl", + "composition": "Ac2Cl6", + "cif_symmetrized": "data_AcCl3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.75\n_cell_length_b 7.75\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural AcCl3\n_chemical_formula_sum 'Ac2 Cl6'\n_cell_volume 237.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.25 1.0\n Cl Cl1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_AcCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.75\n_cell_length_b 7.75\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcCl3\n_chemical_formula_sum 'Ac2 Cl6'\n_cell_volume 237.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac6 1 0.67 0.33 0.75 1.0\n Ac Ac7 1 0.33 0.67 0.25 1.0\n Cl Cl0 1 0.61 0.69 0.75 1.0\n Cl Cl1 1 0.91 0.61 0.25 1.0\n Cl Cl2 1 0.39 0.31 0.25 1.0\n Cl Cl3 1 0.09 0.39 0.75 1.0\n Cl Cl4 1 0.31 0.91 0.75 1.0\n Cl Cl5 1 0.69 0.09 0.25 1.0\n", + "zmatrix": "Ac\nAc 1 5.0\nCl 1 3.1 2 35\nCl 1 3.1 3 72 2 75\nCl 2 3.1 1 35 3 180\nCl 2 3.1 3 70 5 77\nCl 2 3.1 6 70 3 -75\nCl 1 3.1 4 70 5 75", + "mbid": "mb-log-kvrh-04466", + "atom_sequences": "Ac Ac Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Ac Ac Cl Cl Cl Cl Cl Cl 7.75 7.75 4.57 90 90 120", + "crystal_text_llm": "7.8 7.8 4.6\n90 90 120\nAc\n0.67 0.33 0.75\nAc\n0.33 0.67 0.25\nCl\n0.61 0.69 0.75\nCl\n0.91 0.61 0.25\nCl\n0.39 0.31 0.25\nCl\n0.09 0.39 0.75\nCl\n0.31 0.91 0.75\nCl\n0.69 0.09 0.25", + "slices": "Ac Ac Cl Cl Cl Cl Cl Cl 0 4 o o o 0 4 o o + 0 6 o - o 0 2 o o o 0 7 o o o 0 7 o o + 0 3 o o o 0 3 o o + 0 5 + o o 1 5 o o - 1 5 o o o 1 3 - o o 1 6 o o - 1 6 o o o 1 4 o o o 1 2 o o - 1 2 o o o 1 7 o + o 2 4 o o o 2 4 o o + 2 5 o o o 2 7 o + o 2 7 o + + 2 6 o o o 2 3 o o o 2 3 o o + 3 4 o o o 3 5 + o - 3 5 + o o 3 7 o o o 3 6 + o - 3 6 + o o 4 5 o o - 4 5 o o o 4 6 o - - 4 6 o - o 4 7 o o o 5 7 - o o 5 7 - o + 5 6 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "Cmcm\nNd (2c) Br[Nd](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (2c) Br[Nd]([Nd](Br)(Br)Br)Br\nBr (4f) Br[Nd](Br)(Br)Br.Br[Nd][Nd](Br)(Br)Br", + "composition": "Br6Nd2", + "cif_symmetrized": "data_NdBr3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.13\n_cell_length_b 14.38\n_cell_length_c 9.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NdBr3\n_chemical_formula_sum 'Nd4 Br12'\n_cell_volume 550.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.26 0.75 1.0\n Br Br1 8 0.0 0.34 0.07 1.0\n Br Br2 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_NdBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 7.48\n_cell_length_c 9.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdBr3\n_chemical_formula_sum 'Nd2 Br6'\n_cell_volume 275.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.74 0.48 0.25 1.0\n Nd Nd7 1 0.26 0.52 0.75 1.0\n Br Br0 1 0.34 0.69 0.43 1.0\n Br Br1 1 0.66 0.31 0.57 1.0\n Br Br2 1 0.9 0.81 0.75 1.0\n Br Br3 1 0.1 0.19 0.25 1.0\n Br Br4 1 0.34 0.69 0.07 1.0\n Br Br5 1 0.66 0.31 0.93 1.0\n", + "zmatrix": "Nd\nNd 1 5.1\nBr 1 3.0 2 36\nBr 2 3.0 1 36 3 -180\nBr 2 2.9 3 74 4 87\nBr 1 2.9 4 74 3 -87\nBr 1 3.0 3 68 6 85\nBr 2 3.0 4 68 5 -85", + "mbid": "mb-log-kvrh-04470", + "atom_sequences": "Nd Nd Br Br Br Br Br Br", + "atom_sequences_plusplus": "Nd Nd Br Br Br Br Br Br 4.13 7.48 9.28 90 90 106", + "crystal_text_llm": "4.1 7.5 9.3\n90 90 106\nNd\n0.74 0.48 0.25\nNd\n0.26 0.52 0.75\nBr\n0.34 0.69 0.43\nBr\n0.66 0.31 0.57\nBr\n0.90 0.81 0.75\nBr\n0.10 0.19 0.25\nBr\n0.34 0.69 0.07\nBr\n0.66 0.31 0.93", + "slices": "Nd Nd Br Br Br Br Br Br 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 0 2 o o o 0 2 + o o 0 7 o o - 0 3 o o o 1 3 - o o 1 3 o o o 1 7 - o o 1 7 o o o 1 2 o o o 1 6 o o + 1 4 - o o 1 4 o o o 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 4 6 + o + 4 6 o o + 5 7 o o - 5 7 - o - 6 7 - o - 6 7 o o - " + }, + { + "local_env": "Cmcm\nSm (2c) Br[Sm](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (2c) Br[Sm]([Sm](Br)(Br)Br)Br\nBr (4f) Br[Sm](Br)(Br)Br.Br[Sm][Sm](Br)(Br)Br", + "composition": "Br6Sm2", + "cif_symmetrized": "data_SmBr3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 14.31\n_cell_length_c 9.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SmBr3\n_chemical_formula_sum 'Sm4 Br12'\n_cell_volume 536.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.26 0.75 1.0\n Br Br1 8 0.0 0.34 0.07 1.0\n Br Br2 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_SmBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 7.44\n_cell_length_c 9.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmBr3\n_chemical_formula_sum 'Sm2 Br6'\n_cell_volume 268.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.74 0.48 0.25 1.0\n Sm Sm7 1 0.26 0.52 0.75 1.0\n Br Br0 1 0.34 0.69 0.43 1.0\n Br Br1 1 0.66 0.31 0.57 1.0\n Br Br2 1 0.9 0.8 0.75 1.0\n Br Br3 1 0.1 0.2 0.25 1.0\n Br Br4 1 0.34 0.69 0.07 1.0\n Br Br5 1 0.66 0.31 0.93 1.0\n", + "zmatrix": "Sm\nSm 1 5.1\nBr 1 3.0 2 36\nBr 2 3.0 1 36 3 180\nBr 2 2.9 3 74 4 88\nBr 1 2.9 4 74 3 -88\nBr 1 3.0 3 68 6 85\nBr 2 3.0 4 68 5 -85", + "mbid": "mb-log-kvrh-04471", + "atom_sequences": "Sm Sm Br Br Br Br Br Br", + "atom_sequences_plusplus": "Sm Sm Br Br Br Br Br Br 4.05 7.44 9.24 90 90 105", + "crystal_text_llm": "4.1 7.4 9.2\n90 90 105\nSm\n0.74 0.48 0.25\nSm\n0.26 0.52 0.75\nBr\n0.34 0.69 0.43\nBr\n0.66 0.31 0.57\nBr\n0.90 0.80 0.75\nBr\n0.10 0.20 0.25\nBr\n0.34 0.69 0.07\nBr\n0.66 0.31 0.93", + "slices": "Sm Sm Br Br Br Br Br Br 0 7 o o - 0 5 o o o 0 5 + o o 0 3 o o o 0 6 o o o 0 6 + o o 0 2 o o o 0 2 + o o 1 3 - o o 1 3 o o o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 o o o 1 6 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 4 6 + o + 4 6 o o + 5 7 o o - 5 7 - o - 6 7 - o - 6 7 o o - " + }, + { + "local_env": "I4/mmm\nTb (1a) [Si]12[Co@]34[Co@]51[Co@]16[Co@]73[Si@]34[Tb]489%10[Si@]%112[Co@]2%12[Co@]%13%11[Si@@]39[Co@]3%13[Co@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCo (2d) [Co]1[Si]234[Tb][Si]56([Tb]2)[Co]2784[Si]41([Tb][Si]8([Co]32)([Tb]4)[Co]6)[Co]57\nSi (2e) [Tb]1[Si]234[Si]5671[Co@]18[Tb@@]93[Tb]3%104[Tb@@]42[Co@]51[Co]7%104[Co]6893", + "composition": "Co2Si2Tb", + "cif_symmetrized": "data_Tb(CoSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(CoSi)2\n_chemical_formula_sum 'Tb2 Co4 Si4'\n_cell_volume 147.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Tb(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.61\n_cell_angle_alpha 110.27\n_cell_angle_beta 110.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(CoSi)2\n_chemical_formula_sum 'Tb1 Co2 Si2'\n_cell_volume 73.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Tb\nCo 1 3.1\nCo 2 2.7 1 64\nSi 3 2.3 2 53 1 79\nSi 2 2.3 3 53 4 -180", + "mbid": "mb-log-kvrh-04472", + "atom_sequences": "Tb Co Co Si Si", + "atom_sequences_plusplus": "Tb Co Co Si Si 3.89 3.89 5.61 110 110 90", + "crystal_text_llm": "3.9 3.9 5.6\n110 110 90\nTb\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74", + "slices": "Tb Co Co Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) O1[Fe]234[Sr][Fe]1([Sr]2)([Sr]3)[Sr]4\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Sr][Fe]12(O[Sr][Sr]1)[Sr][Sr]2", + "composition": "FeO4Sr2", + "cif_symmetrized": "data_Sr2FeO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 12.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2FeO4\n_chemical_formula_sum 'Sr4 Fe2 O8'\n_cell_volume 191.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.36 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.16 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.86\n_cell_angle_alpha 106.56\n_cell_angle_beta 106.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2FeO4\n_chemical_formula_sum 'Sr2 Fe1 O4'\n_cell_volume 95.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.64 0.64 0.29 1.0\n Sr Sr6 1 0.36 0.36 0.71 1.0\n Fe Fe4 1 0.0 0.0 0.0 1.0\n O O0 1 0.84 0.84 0.68 1.0\n O O1 1 0.16 0.16 0.32 1.0\n O O2 1 1.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nFe 1 3.3 2 77\nO 1 2.5 2 46 3 -180\nO 3 2.0 2 0 1 106\nO 1 2.7 3 94 4 149\nO 3 2.0 1 54 6 30", + "mbid": "mb-log-kvrh-04473", + "atom_sequences": "Sr Sr Fe O O O O", + "atom_sequences_plusplus": "Sr Sr Fe O O O O 3.91 3.91 6.86 106 106 90", + "crystal_text_llm": "3.9 3.9 6.9\n106 106 89\nSr\n0.64 0.64 0.29\nSr\n0.36 0.36 0.71\nFe\n0.00 0.00 0.00\nO\n0.84 0.84 0.68\nO\n0.16 0.16 0.32\nO\n1.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sr Sr Fe O O O O 0 6 o o o 0 6 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o + 1 5 o o + 1 6 o o + 1 6 o + + 2 3 - - - 2 5 - o o 2 5 - - o 2 6 - o o 2 6 o o o 2 4 o o o " + }, + { + "local_env": "C2/m\nGe (1a) [O][Ge]([O])([O])[O].[O].[O]\nO (2i) [Ga]O[Ga].[Ga]\nO (2i) [Ga]O[Ga].[Ga].[Ga]\nO (2i) [Ga]O[Ge].[Ga]\nO (2i) [Ga]O[Ge].[Ge]\nGa (2i) [O][Ga]([O])[O].[O]\nGa (2i) [O][Ga]([O])[O].[O].[O].[O]", + "composition": "Ga4GeO8", + "cif_symmetrized": "data_Ga4GeO8\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.39\n_cell_length_b 3.05\n_cell_length_c 9.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ga4GeO8\n_chemical_formula_sum 'Ga8 Ge2 O16'\n_cell_volume 293.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.04 0.5 0.72 1.0\n Ga Ga1 4 0.24 0.0 0.64 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n O O3 4 0.06 0.5 0.93 1.0\n O O4 4 0.11 0.0 0.7 1.0\n O O5 4 0.15 0.5 0.46 1.0\n O O6 4 0.16 0.0 0.22 1.0\n", + "cif_p1": "data_Ga4GeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 6.38\n_cell_length_c 7.97\n_cell_angle_alpha 82.42\n_cell_angle_beta 78.97\n_cell_angle_gamma 76.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga4GeO8\n_chemical_formula_sum 'Ga4 Ge1 O8'\n_cell_volume 146.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga8 1 0.46 0.36 0.72 1.0\n Ga Ga9 1 0.54 0.64 0.28 1.0\n Ga Ga10 1 0.76 0.84 0.64 1.0\n Ga Ga11 1 0.24 0.16 0.36 1.0\n Ge Ge12 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.52 0.7 1.0\n O O1 1 0.11 0.48 0.3 1.0\n O O2 1 0.44 0.19 0.93 1.0\n O O3 1 0.56 0.81 0.07 1.0\n O O4 1 0.65 0.17 0.54 1.0\n O O5 1 0.84 0.11 0.22 1.0\n O O6 1 0.16 0.89 0.78 1.0\n O O7 1 0.35 0.83 0.46 1.0\n", + "zmatrix": "Ga\nGa 1 3.7\nGa 1 3.4 2 59\nGa 2 3.4 1 59 3 -180\nGe 4 3.4 2 112 1 178\nO 1 1.8 3 29 2 110\nO 2 1.8 4 29 1 -110\nO 1 1.9 6 110 3 -127\nO 2 1.9 7 110 4 127\nO 1 1.9 4 29 7 -127\nO 4 1.9 10 80 7 94\nO 3 1.9 6 95 1 40\nO 2 1.9 3 29 12 35", + "mbid": "mb-log-kvrh-04481", + "atom_sequences": "Ga Ga Ga Ga Ge O O O O O O O O", + "atom_sequences_plusplus": "Ga Ga Ga Ga Ge O O O O O O O O 3.05 6.38 7.97 82 78 76", + "crystal_text_llm": "3.0 6.4 8.0\n82 78 76\nGa\n0.46 0.36 0.72\nGa\n0.54 0.64 0.28\nGa\n0.76 0.84 0.64\nGa\n0.24 0.16 0.36\nGe\n0.00 0.00 0.00\nO\n0.89 0.52 0.70\nO\n0.11 0.48 0.30\nO\n0.44 0.19 0.93\nO\n0.56 0.81 0.07\nO\n0.65 0.17 0.54\nO\n0.84 0.11 0.22\nO\n0.16 0.89 0.78\nO\n0.35 0.83 0.46", + "slices": "Ga Ga Ga Ga Ge O O O O O O O O 0 7 o o o 0 5 - o o 0 5 o o o 0 9 o o o 1 6 o o o 1 6 + o o 1 12 o o o 1 8 o o o 2 12 o o o 2 12 + o o 2 5 o o o 2 11 o o o 2 11 + o o 2 9 o + o 3 10 - o o 3 10 o o o 3 12 o - o 3 9 - o o 3 9 o o o 3 6 o o o 4 8 - - o 4 8 o - o 4 7 - o - 4 7 o o - 4 10 - o o 4 11 o - - " + }, + { + "local_env": "C2/m\nNa (1b) [Na]O[Na].[O][Na].[O].[O].[O].[O]\nNi (1c) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[Ni].[Na][Na].[Na].[Ni]", + "composition": "NaNiO2", + "cif_symmetrized": "data_NaNiO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.39\n_cell_length_b 2.87\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NaNiO2\n_chemical_formula_sum 'Na2 Ni2 O4'\n_cell_volume 81.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.0 1.0\n Ni Ni1 2 0.0 0.0 0.5 1.0\n O O2 4 0.21 0.5 0.7 1.0\n", + "cif_p1": "data_NaNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87\n_cell_length_b 3.05\n_cell_length_c 5.51\n_cell_angle_alpha 76.38\n_cell_angle_beta 74.91\n_cell_angle_gamma 61.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiO2\n_chemical_formula_sum 'Na1 Ni1 O2'\n_cell_volume 40.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.5 0.5 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O0 1 0.29 0.23 0.2 1.0\n O O1 1 0.71 0.77 0.8 1.0\n", + "zmatrix": "Na\nNi 1 4.2\nO 2 1.9 1 6\nO 1 2.3 3 180 2 -60", + "mbid": "mb-log-kvrh-04482", + "atom_sequences": "Na Ni O O", + "atom_sequences_plusplus": "Na Ni O O 2.87 3.05 5.51 76 74 61", + "crystal_text_llm": "2.9 3.1 5.5\n76 74 61\nNa\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.29 0.23 0.20\nO\n0.71 0.77 0.80", + "slices": "Na Ni O O 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Al@@]123[Sc]4567[Sc]89%101[Sc]1%11%123[Sc]3%1324[Al]2581[Sc]1458[Al@@]63[Sc]365[Al@]%12%13[Sc@@]53[Al@]%10%11[Sc]24([Al@]791)[Al@]865\nSc (1b) [Al]12[Sc@]34[Al]5[Sc@]61[Al@@]17[Sc@@]85[Al@@]53[Sc]39%101[Al@@]14[Sc@]42[Al@@]63[Sc@@]27[Al@@]94[Sc@]51[Al@]8%102", + "composition": "AlSc", + "cif_symmetrized": "data_ScAl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScAl\n_chemical_formula_sum 'Sc1 Al1'\n_cell_volume 38.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAl\n_chemical_formula_sum 'Sc1 Al1'\n_cell_volume 38.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nAl 1 2.9", + "mbid": "mb-log-kvrh-04490", + "atom_sequences": "Sc Al", + "atom_sequences_plusplus": "Sc Al 3.38 3.38 3.38 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nSc\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00", + "slices": "Sc Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Cmc2_1\nN (4a) [Li][N]([Ge])([Ge])[Li]\nLi (4a) [Li][N].[N].[N].[N]\nN (8b) [Li][N]([Ge])([Ge])[Ge]\nGe (8b) [N][Ge]([N])([N])[N]", + "composition": "Ge8Li4N12", + "cif_symmetrized": "data_LiGe2N3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 9.63\n_cell_length_b 5.58\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural LiGe2N3\n_chemical_formula_sum 'Li4 Ge8 N12'\n_cell_volume 273.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.34 0.99 1.0\n Ge Ge1 8 0.16 0.17 0.49 1.0\n N N2 8 0.19 0.15 0.86 1.0\n N N3 4 0.0 0.3 0.39 1.0\n", + "cif_p1": "data_LiGe2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 9.63\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGe2N3\n_chemical_formula_sum 'Li4 Ge8 N12'\n_cell_volume 273.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.5 0.51 1.0\n Li Li1 1 0.16 0.5 0.01 1.0\n Li Li2 1 0.34 0.0 0.51 1.0\n Li Li3 1 0.66 0.0 0.01 1.0\n Ge Ge4 1 0.33 0.66 0.51 1.0\n Ge Ge5 1 0.33 0.34 0.51 1.0\n Ge Ge6 1 0.67 0.34 0.01 1.0\n Ge Ge7 1 0.67 0.66 0.01 1.0\n Ge Ge8 1 0.83 0.16 0.51 1.0\n Ge Ge9 1 0.83 0.84 0.51 1.0\n Ge Ge10 1 0.17 0.84 0.01 1.0\n Ge Ge11 1 0.17 0.16 0.01 1.0\n N N12 1 0.85 0.19 0.14 1.0\n N N13 1 0.85 0.81 0.14 1.0\n N N14 1 0.15 0.81 0.64 1.0\n N N15 1 0.15 0.19 0.64 1.0\n N N16 1 0.8 0.5 0.11 1.0\n N N17 1 0.2 0.5 0.61 1.0\n N N18 1 0.35 0.69 0.14 1.0\n N N19 1 0.35 0.31 0.14 1.0\n N N20 1 0.65 0.31 0.64 1.0\n N N21 1 0.65 0.69 0.64 1.0\n N N22 1 0.3 0.0 0.11 1.0\n N N23 1 0.7 0.0 0.61 1.0\n", + "zmatrix": "Li\nLi 1 4.6\nLi 2 5.5 1 66\nLi 3 3.1 1 73 2 83\nGe 2 3.1 1 45 3 117\nGe 2 3.1 5 60 1 54\nGe 6 3.2 1 59 2 56\nGe 7 3.1 5 45 1 -89\nGe 4 3.1 3 61 7 55\nGe 8 3.2 1 61 5 71\nGe 5 3.2 2 62 8 71\nGe 4 3.2 3 61 6 -54\nN 7 1.9 9 33 4 -47\nN 8 1.9 10 33 1 -133\nN 5 1.9 11 74 10 95\nN 6 1.9 3 41 12 102\nN 8 1.8 7 30 1 34\nN 5 1.8 6 30 15 2\nN 11 1.9 8 31 5 -26\nN 12 1.9 7 31 6 26\nN 9 1.9 6 31 1 43\nN 10 1.9 5 31 1 -43\nN 12 1.8 4 38 3 -44\nN 9 1.8 3 38 21 132", + "mbid": "mb-log-kvrh-04499", + "atom_sequences": "Li Li Li Li Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N 5.58 9.63 5.1 90 90 90", + "crystal_text_llm": "5.6 9.6 5.1\n90 90 90\nLi\n0.84 0.50 0.51\nLi\n0.16 0.50 0.01\nLi\n0.34 0.00 0.51\nLi\n0.66 0.00 0.01\nGe\n0.33 0.66 0.51\nGe\n0.33 0.34 0.51\nGe\n0.67 0.34 0.01\nGe\n0.67 0.66 0.01\nGe\n0.83 0.16 0.51\nGe\n0.83 0.84 0.51\nGe\n0.17 0.84 0.01\nGe\n0.17 0.16 0.01\nN\n0.85 0.19 0.14\nN\n0.85 0.81 0.14\nN\n0.15 0.81 0.64\nN\n0.15 0.19 0.64\nN\n0.80 0.50 0.11\nN\n0.20 0.50 0.61\nN\n0.35 0.69 0.14\nN\n0.35 0.31 0.14\nN\n0.65 0.31 0.64\nN\n0.65 0.69 0.64\nN\n0.30 0.00 0.11\nN\n0.70 0.00 0.61", + "slices": "Ge Ge Ge Ge Li Li N N N N N N 0 11 o o o 0 8 o o o 0 6 o - o 0 9 o - o 1 9 o o o 1 11 o o o 1 7 o o - 1 8 o o - 2 8 + + o 2 7 o + o 2 6 o o o 2 10 o o o 3 9 + o + 3 6 o o + 3 10 o o o 3 7 o o o 4 8 o + o 4 10 o o o 4 9 o o + 4 11 o o o 5 10 o o o 5 7 o o - 5 11 + o o 5 6 o - o " + }, + { + "local_env": "I4/mmm\nTb (1a) [Si]12[Pd@@]34[Pd@@]52[Si@]26[Tb@]78[Si@@]91[Pd@]1%10[Pd@@]%119[Si@@]97[Si]3[Pd@]34[Pd@@]52[Si@]83[Si]2[Pd@]%10([Si]61)[Pd@@]%1192\nPd (2d) [Tb]1234[Tb]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Tb]35%10[Pd]681[Si]1%125[Pd@@]79[Tb]4231\nSi (2e) [Tb][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Tb@]46[Si@]52[Tb@]71[Tb]8345", + "composition": "Pd2Si2Tb", + "cif_symmetrized": "data_Tb(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(SiPd)2\n_chemical_formula_sum 'Tb2 Si4 Pd4'\n_cell_volume 173.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tb(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.79\n_cell_angle_alpha 111.09\n_cell_angle_beta 111.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(SiPd)2\n_chemical_formula_sum 'Tb1 Si2 Pd2'\n_cell_volume 86.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.38 0.38 0.77 1.0\n Si Si1 1 0.62 0.62 0.23 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.8\nSi 1 3.2 2 68\nPd 2 2.5 3 37 1 90\nPd 3 2.5 2 37 4 -180", + "mbid": "mb-log-kvrh-04500", + "atom_sequences": "Tb Si Si Pd Pd", + "atom_sequences_plusplus": "Tb Si Si Pd Pd 4.17 4.17 5.79 111 111 90", + "crystal_text_llm": "4.2 4.2 5.8\n111 111 90\nTb\n0.00 0.00 0.00\nSi\n0.38 0.38 0.77\nSi\n0.62 0.62 0.23\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Tb Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P-3m1\nMn (1a) I[Mn](I)(I)(I)(I)I\nI (2d) [Mn]I.[Mn].[Mn]", + "composition": "I2Mn", + "cif_symmetrized": "data_MnI2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural MnI2\n_chemical_formula_sum 'Mn1 I2'\n_cell_volume 114.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n I I1 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_MnI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnI2\n_chemical_formula_sum 'Mn1 I2'\n_cell_volume 114.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n I I1 1 0.33 0.67 0.22 1.0\n I I2 1 0.67 0.33 0.78 1.0\n", + "zmatrix": "Mn\nI 1 2.9\nI 2 5.0 1 107", + "mbid": "mb-log-kvrh-04505", + "atom_sequences": "Mn I I", + "atom_sequences_plusplus": "Mn I I 4.16 4.16 7.65 90 90 120", + "crystal_text_llm": "4.2 4.2 7.6\n90 90 120\nMn\n0.00 0.00 0.00\nI\n0.33 0.67 0.22\nI\n0.67 0.33 0.78", + "slices": "Mn I I 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "I4/mmm\nTb (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[Ge@]34[Tb]489%10[Ge@]%112[Ni@]2%12[Ni@@]%13%11[Ge@@]39[Ni@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Tb]1[Ni]2[Ge@]34[Ni]5678[Ni@@]91[Ge@@]25[Tb][Ge@]8([Ni]47)[Ni][Ge@@]69[Tb]3.[Tb]\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Tb]345[Tb]567[Tb]681[Tb]923[Ge]456", + "composition": "Ge2Ni2Tb", + "cif_symmetrized": "data_Tb(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 9.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(NiGe)2\n_chemical_formula_sum 'Tb2 Ni4 Ge4'\n_cell_volume 162.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Tb(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.69\n_cell_angle_alpha 111.0\n_cell_angle_beta 111.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(NiGe)2\n_chemical_formula_sum 'Tb1 Ni2 Ge2'\n_cell_volume 81.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.26 1.0\n Ge Ge3 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Tb\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.4 3 52 1 -81\nGe 3 2.4 2 52 1 -99", + "mbid": "mb-log-kvrh-04507", + "atom_sequences": "Tb Ni Ni Ge Ge", + "atom_sequences_plusplus": "Tb Ni Ni Ge Ge 4.07 4.07 5.69 111 111 90", + "crystal_text_llm": "4.1 4.1 5.7\n110 110 90\nTb\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nGe\n0.63 0.63 0.26\nGe\n0.37 0.37 0.74", + "slices": "Tb Ni Ni Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P6_3mc\nNi (2a) [O][Ni]([O])([O])([O])([O])[O]\nBa (2b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (6c) [Ni]1[Ni]O1", + "composition": "Ba2Ni2O6", + "cif_symmetrized": "data_BaNiO3\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural BaNiO3\n_chemical_formula_sum 'Ba2 Ni2 O6'\n_cell_volume 136.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.33 0.67 0.25 1.0\n Ni Ni1 2 0.0 0.0 0.49 1.0\n O O2 6 0.15 0.85 0.74 1.0\n", + "cif_p1": "data_BaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiO3\n_chemical_formula_sum 'Ba2 Ni2 O6'\n_cell_volume 136.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.67 0.33 0.75 1.0\n Ba Ba9 1 0.33 0.67 0.25 1.0\n Ni Ni6 1 0.0 0.0 0.49 1.0\n Ni Ni7 1 0.0 0.0 0.99 1.0\n O O0 1 0.85 0.15 0.24 1.0\n O O1 1 0.71 0.85 0.74 1.0\n O O2 1 0.15 0.29 0.74 1.0\n O O3 1 0.85 0.71 0.24 1.0\n O O4 1 0.15 0.85 0.74 1.0\n O O5 1 0.29 0.15 0.24 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nNi 2 3.5 1 55\nNi 3 2.4 1 69 2 -120\nO 1 3.1 3 90 2 -91\nO 1 2.9 2 47 3 -141\nO 3 1.9 4 50 1 -60\nO 6 2.8 2 59 1 63\nO 2 3.0 6 65 7 73\nO 3 1.9 7 97 2 42", + "mbid": "mb-log-kvrh-04518", + "atom_sequences": "Ba Ba Ni Ni O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ni Ni O O O O O O 5.72 5.72 4.83 90 90 120", + "crystal_text_llm": "5.7 5.7 4.8\n90 90 119\nBa\n0.67 0.33 0.75\nBa\n0.33 0.67 0.25\nNi\n0.00 0.00 0.49\nNi\n0.00 0.00 0.99\nO\n0.85 0.15 0.24\nO\n0.71 0.85 0.74\nO\n0.15 0.29 0.74\nO\n0.85 0.71 0.24\nO\n0.15 0.85 0.74\nO\n0.29 0.15 0.24", + "slices": "Ba Ba Ni Ni O O O O O O 0 9 o o o 0 9 o o + 0 6 o o o 0 6 + o o 0 8 o - o 0 8 + o o 0 3 o o o 0 3 + o o 0 3 + + o 0 7 o o o 0 7 o o + 0 5 o o o 0 5 o - o 0 4 o o o 0 4 o o + 1 6 o o - 1 6 o o o 1 4 - o o 1 4 o + o 1 9 o + o 1 9 o o o 1 8 o o - 1 8 o o o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 o o o 1 2 + + o 1 5 o o - 1 5 o o o 2 7 - - o 2 5 - - o 2 4 - o o 2 6 o o o 2 8 o - o 2 9 o o o 3 5 - - o 3 7 - - + 3 6 o o o 3 4 - o + 3 8 o - o 3 9 o o + " + }, + { + "local_env": "P-62m\nIn (1a) [Mg][Mg][Mg][In]1[Mg][Mg]1.[Mg].[Tm].[Tm].[Tm]\nIn (2d) [Tm]1[Tm][Tm]1[Mg][In]1[Mg][Tm]2[Tm]([Mg]1)[Tm]2\nTm (3f) [Mg][In]1[Mg][In]2[Mg][In]3[Mg][In]([Tm]1[Tm])[Mg][In]([Tm]2)[Mg]3.[Tm][Tm]\nMg (3g) [Tm][Tm@]12[Tm][In]3[Mg][In]([Mg]3)[Tm][Tm@]3([In]1[Mg][In]23)[Tm]", + "composition": "In3Mg3Tm3", + "cif_symmetrized": "data_TmMgIn\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TmMgIn\n_chemical_formula_sum 'Tm3 Mg3 In3'\n_cell_volume 224.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 0.0 0.56 0.0 1.0\n Mg Mg1 3 0.0 0.24 0.5 1.0\n In In2 2 0.33 0.67 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmMgIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMgIn\n_chemical_formula_sum 'Tm3 Mg3 In3'\n_cell_volume 224.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm6 1 0.0 0.56 0.0 1.0\n Tm Tm7 1 0.44 0.44 0.0 1.0\n Tm Tm8 1 0.56 0.0 0.0 1.0\n Mg Mg0 1 0.76 0.76 0.5 1.0\n Mg Mg1 1 0.24 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.24 0.5 1.0\n In In3 1 0.67 0.33 0.5 1.0\n In In4 1 0.0 0.0 0.0 1.0\n In In5 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Tm\nTm 1 3.8\nTm 2 3.8 1 145\nMg 2 3.3 1 102 3 -135\nMg 3 3.3 2 61 4 82\nMg 5 3.1 1 27 2 154\nIn 5 2.9 4 30 2 108\nIn 5 2.9 6 58 2 -66\nIn 4 2.9 6 30 1 45", + "mbid": "mb-log-kvrh-04524", + "atom_sequences": "Tm Tm Tm Mg Mg Mg In In In", + "atom_sequences_plusplus": "Tm Tm Tm Mg Mg Mg In In In 7.46 7.46 4.66 90 90 120", + "crystal_text_llm": "7.5 7.5 4.7\n90 90 119\nTm\n0.00 0.56 0.00\nTm\n0.44 0.44 0.00\nTm\n0.56 0.00 0.00\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nMg\n0.00 0.24 0.50\nIn\n0.67 0.33 0.50\nIn\n0.00 0.00 0.00\nIn\n0.33 0.67 0.50", + "slices": "Tm Tm Tm Mg Mg Mg In In In 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 3 - o - 0 3 - o o 0 7 o + o 0 5 o o - 0 5 o o o 0 4 o + - 0 4 o + o 0 8 o o - 0 8 o o o 1 5 o o - 1 5 o o o 1 7 o o o 1 8 o o - 1 8 o o o 1 2 o + o 1 2 o o o 1 6 o o - 1 6 o o o 1 4 o o - 1 4 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 6 o o - 2 6 o o o 2 4 o o - 2 4 o o o 2 3 o - - 2 3 o - o 2 5 + o - 2 5 + o o 2 7 + o o 3 8 o o o 3 6 o o o 3 7 + + o 3 7 + + + 3 5 + + o 3 4 + + o 4 7 o o o 4 7 o o + 4 5 o o o 4 8 o - o 4 6 o o o 5 6 - o o 5 7 o o o 5 7 o o + 5 8 o o o " + }, + { + "local_env": "P2_1/m\nK (2e) [H].[H].[N][K].[NH].[NH].[NH].[NH]\nN (2e) [NH2]\nH (4f) [NH]", + "composition": "H4K2N2", + "cif_symmetrized": "data_KH2N\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.63\n_cell_length_b 3.82\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural KH2N\n_chemical_formula_sum 'K2 H4 N2'\n_cell_volume 110.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.22 0.75 0.31 1.0\n H H1 4 0.3 0.54 0.87 1.0\n N N2 2 0.27 0.75 0.76 1.0\n", + "cif_p1": "data_KH2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 4.63\n_cell_length_c 6.28\n_cell_angle_alpha 95.46\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KH2N\n_chemical_formula_sum 'K2 H4 N2'\n_cell_volume 110.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.25 0.22 0.31 1.0\n K K7 1 0.75 0.78 0.69 1.0\n H H0 1 0.54 0.7 0.13 1.0\n H H1 1 0.04 0.3 0.87 1.0\n H H2 1 0.96 0.7 0.13 1.0\n H H3 1 0.46 0.3 0.87 1.0\n N N4 1 0.75 0.73 0.24 1.0\n N N5 1 0.25 0.27 0.76 1.0\n", + "zmatrix": "K\nK 1 3.8\nH 1 2.8 2 63\nH 1 3.6 2 61 3 -155\nH 3 1.6 2 77 1 -120\nH 4 1.6 2 44 1 100\nN 5 1.0 3 40 2 -4\nN 4 1.0 6 40 1 4", + "mbid": "mb-log-kvrh-04526", + "atom_sequences": "K K H H H H N N", + "atom_sequences_plusplus": "K K H H H H N N 3.82 4.63 6.28 95 90 90", + "crystal_text_llm": "3.8 4.6 6.3\n95 90 90\nK\n0.25 0.22 0.31\nK\n0.75 0.78 0.69\nH\n0.54 0.70 0.13\nH\n0.04 0.30 0.87\nH\n0.96 0.70 0.13\nH\n0.46 0.30 0.87\nN\n0.75 0.73 0.24\nN\n0.25 0.27 0.76", + "slices": "K K H H H H N N 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 - - o 0 4 - o o 0 3 o o - 0 2 o - o 0 2 o o o 0 5 o o - 0 7 o o o 1 2 o o + 1 7 o o o 1 7 o + o 1 7 + o o 1 7 + + o 1 5 o o o 1 5 o + o 1 6 o o o 1 3 + o o 1 3 + + o 1 4 o o + 2 6 o o o 3 7 o o o 4 6 o o o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nU (1a) [C][C][U]([C][C])([C][C])([C][C])([C])[C]\nC (2e) [C][C]", + "composition": "C2U", + "cif_symmetrized": "data_UC2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural UC2\n_chemical_formula_sum 'U2 C4'\n_cell_volume 73.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.0 0.0 1.0\n C C1 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_UC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.88\n_cell_angle_alpha 116.94\n_cell_angle_beta 116.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UC2\n_chemical_formula_sum 'U1 C2'\n_cell_volume 36.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U2 1 0.0 0.0 0.0 1.0\n C C0 1 0.62 0.62 0.23 1.0\n C C1 1 0.38 0.38 0.77 1.0\n", + "zmatrix": "U\nC 1 2.6\nC 1 2.3 2 75", + "mbid": "mb-log-kvrh-04535", + "atom_sequences": "U C C", + "atom_sequences_plusplus": "U C C 3.52 3.52 3.88 116 116 90", + "crystal_text_llm": "3.5 3.5 3.9\n116 116 90\nU\n0.00 0.00 0.00\nC\n0.62 0.62 0.23\nC\n0.38 0.38 0.77", + "slices": "U C C 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "I4/mmm\nEr (1a) [Si]12[Cu@]34[Cu@]51[Cu@]16[Cu@@]73[Si@]34[Er]489%10[Si@]%112[Cu@@]2%12[Cu@@]%13%11[Si@@]39[Cu@@]3%13[Cu@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCu (2d) [Cu]123[Er]456[Si]783[Er]394[Si]4%106[Cu]6%115[Si]5%122[Er]2%131[Er]165[Si]5%13([Cu]732[Cu]84%11%125)[Cu]9%101\nSi (2e) [Er]1234[Er]567[Si]892[Er]2%101[Cu]1%113[Cu]345[Cu]456[Er]6782[Cu]%1014[Si]9%11356", + "composition": "Cu2ErSi2", + "cif_symmetrized": "data_Er(CuSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(CuSi)2\n_chemical_formula_sum 'Er2 Cu4 Si4'\n_cell_volume 155.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Er(CuSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 5.72\n_cell_angle_alpha 110.14\n_cell_angle_beta 110.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(CuSi)2\n_chemical_formula_sum 'Er1 Cu2 Si2'\n_cell_volume 77.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Cu Cu3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n", + "zmatrix": "Er\nCu 1 3.2\nCu 2 2.8 1 64\nSi 2 2.4 3 54 1 -75\nSi 3 2.4 2 54 1 -105", + "mbid": "mb-log-kvrh-04537", + "atom_sequences": "Er Cu Cu Si Si", + "atom_sequences_plusplus": "Er Cu Cu Si Si 3.94 3.94 5.72 110 110 90", + "crystal_text_llm": "3.9 3.9 5.7\n110 110 90\nEr\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77", + "slices": "Er Cu Cu Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Pm-3m\nGe (1a) [Ni@@]123[Ni@]45[Ni@@]61[Ni@@]17[Ni]892[Ni]2%103[Ni@@]34[Ni@]45[Ni@@]61[Ni@@]14[Ni]479[Ge@]82[Ni]%10314\nNi (3c) [Ni]12[Ge@]34[Ni@@]51[Ge@@]16[Ni@@]73[Ni]384[Ge@@]49[Ni@@]%102[Ni]251[Ge@@]1%10[Ni]67([Ni@@]341)[Ni@@]892", + "composition": "GeNi3", + "cif_symmetrized": "data_Ni3Ge\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ni3Ge\n_chemical_formula_sum 'Ni3 Ge1'\n_cell_volume 45.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.5 0.5 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ni3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Ge\n_chemical_formula_sum 'Ni3 Ge1'\n_cell_volume 45.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Ge Ge3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nNi 1 2.5 2 60\nGe 1 2.5 2 60 3 -71", + "mbid": "mb-log-kvrh-04540", + "atom_sequences": "Ni Ni Ni Ge", + "atom_sequences_plusplus": "Ni Ni Ni Ge 3.58 3.58 3.58 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nGe\n0.00 0.00 0.00", + "slices": "Ni Ni Ni Ge 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P4/nmm\nN (2a) [N]1[Th]2[N][Th]3[N]42[Th]1[N][Th]4[N]3\nBr (2c) Br[Th]1[N][Th](Br)[N][Th][N][Th]([N]1)(Br)(Br)Br.[Br].[Br].[Br].[Br]\nTh (2c) [N][Th]([N])([N])[N]", + "composition": "Br2N2Th2", + "cif_symmetrized": "data_ThBrN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThBrN\n_chemical_formula_sum 'Th2 Br2 N2'\n_cell_volume 143.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.87 1.0\n Br Br1 2 0.0 0.5 0.33 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ThBrN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBrN\n_chemical_formula_sum 'Th2 Br2 N2'\n_cell_volume 143.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.75 0.75 0.87 1.0\n Th Th5 1 0.25 0.25 0.13 1.0\n Br Br2 1 0.25 0.25 0.67 1.0\n Br Br3 1 0.75 0.75 0.33 1.0\n N N0 1 0.75 0.25 0.0 1.0\n N N1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Th\nTh 1 7.0\nBr 1 3.4 2 35\nBr 2 3.4 3 59 1 0\nN 2 2.3 4 75 3 -140\nN 2 2.3 5 76 4 78", + "mbid": "mb-log-kvrh-04543", + "atom_sequences": "Th Th Br Br N N", + "atom_sequences_plusplus": "Th Th Br Br N N 4.06 4.06 8.69 90 90 90", + "crystal_text_llm": "4.1 4.1 8.7\n90 90 90\nTh\n0.75 0.75 0.87\nTh\n0.25 0.25 0.13\nBr\n0.25 0.25 0.67\nBr\n0.75 0.75 0.33\nN\n0.75 0.25 0.00\nN\n0.25 0.75 0.00", + "slices": "Th Th Br Br N N 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o + 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 2 + o o 2 2 o + o 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 3 + o o 3 3 o + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [In]1=[In]2[In]=[In]3[In]=[In]4[In]=[In]1[In]1=[In][In]2=[In][In]3=[In][In]4=[In]1.[Ba]\nIn (2d) [Ba][In]1[In][In]2[In]3[Ba][In]4[In]([In]1[Ba])[In]2[In]34.[Ba]\nIn (2e) [In]1[Ba][In][In]2[In]([Ba]1)[Ba][In][Ba][In]2", + "composition": "BaIn4", + "cif_symmetrized": "data_BaIn4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 12.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaIn4\n_chemical_formula_sum 'Ba2 In8'\n_cell_volume 314.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n In In1 4 0.0 0.0 0.38 1.0\n In In2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_BaIn4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 7.1\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIn4\n_chemical_formula_sum 'Ba1 In4'\n_cell_volume 157.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n In In0 1 0.25 0.75 0.5 1.0\n In In1 1 0.62 0.62 0.23 1.0\n In In2 1 0.38 0.38 0.77 1.0\n In In3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nIn 1 4.0\nIn 2 3.0 1 65\nIn 2 3.0 1 83 3 -112\nIn 3 3.0 4 36 2 -180", + "mbid": "mb-log-kvrh-04545", + "atom_sequences": "Ba In In In In", + "atom_sequences_plusplus": "Ba In In In In 5.06 5.06 7.1 110 110 90", + "crystal_text_llm": "5.1 5.1 7.1\n110 110 90\nBa\n0.00 0.00 0.00\nIn\n0.25 0.75 0.50\nIn\n0.62 0.62 0.23\nIn\n0.38 0.38 0.77\nIn\n0.75 0.25 0.50", + "slices": "Ba In In In In 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 2 - o o 1 2 o o o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o + o 2 3 o o - 2 4 o o o 2 4 o + o 3 4 - o o 3 4 o o o " + }, + { + "local_env": "R-3\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nNi (2c) [O][Ni]([O])([O])([O])([O])[O]\nO (6f) [Mn]O[Mn][Ni].[Ni]", + "composition": "Mn2Ni2O6", + "cif_symmetrized": "data_MnNiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MnNiO3\n_chemical_formula_sum 'Mn6 Ni6 O18'\n_cell_volume 299.23\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 6 0.0 0.0 0.16 1.0\n Ni Ni1 6 0.0 0.0 0.35 1.0\n O O2 18 0.02 0.31 0.75 1.0\n", + "cif_p1": "data_MnNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 54.86\n_cell_angle_beta 54.86\n_cell_angle_gamma 54.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiO3\n_chemical_formula_sum 'Mn2 Ni2 O6'\n_cell_volume 99.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn6 1 0.84 0.84 0.84 1.0\n Mn Mn7 1 0.16 0.16 0.16 1.0\n Ni Ni8 1 0.65 0.65 0.65 1.0\n Ni Ni9 1 0.35 0.35 0.35 1.0\n O O0 1 0.77 0.44 0.05 1.0\n O O1 1 0.44 0.05 0.77 1.0\n O O2 1 0.05 0.77 0.44 1.0\n O O3 1 0.23 0.56 0.95 1.0\n O O4 1 0.95 0.23 0.56 1.0\n O O5 1 0.56 0.95 0.23 1.0\n", + "zmatrix": "Mn\nMn 1 9.5\nNi 1 2.7 2 0\nNi 2 2.7 3 0 1 149\nO 4 2.0 3 63 2 -115\nO 4 2.0 5 101 3 -52\nO 4 2.0 5 101 6 103\nO 3 2.0 6 52 7 68\nO 3 2.0 6 52 5 -68\nO 3 2.0 5 52 7 -68", + "mbid": "mb-log-kvrh-04551", + "atom_sequences": "Mn Mn Ni Ni O O O O O O", + "atom_sequences_plusplus": "Mn Mn Ni Ni O O O O O O 5.43 5.43 5.43 54 54 54", + "crystal_text_llm": "5.4 5.4 5.4\n54 54 54\nMn\n0.84 0.84 0.84\nMn\n0.16 0.16 0.16\nNi\n0.65 0.65 0.65\nNi\n0.35 0.35 0.35\nO\n0.77 0.44 0.05\nO\n0.44 0.05 0.77\nO\n0.05 0.77 0.44\nO\n0.23 0.56 0.95\nO\n0.95 0.23 0.56\nO\n0.56 0.95 0.23", + "slices": "Mn Mn Ni Ni O O O O O O 0 4 o o + 0 5 o + o 0 9 o o + 0 6 + o o 0 7 + o o 0 8 o + o 1 6 o - o 1 4 - o o 1 8 - o o 1 5 o o - 1 9 o - o 1 7 o o - 2 7 o o o 2 5 o + o 2 8 o o o 2 4 o o + 2 9 o o o 2 6 + o o 3 8 - o o 3 5 o o o 3 7 o o - 3 6 o o o 3 9 o - o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@]123[Sm]4567[Sm]89%102[Rh@]26[Sm]6%11%127[Rh@]75[Sm]5%1334[Rh]3486[Sm]681[Rh@]15[Sm]5%148[Rh@@]96[Sm]%102%113[Rh@@]%12%14[Sm]7%13415\nSm (1b) [Rh]12[Sm@]34[Rh]5[Sm@]61[Rh@@]17[Sm@]85[Rh@@]53[Sm]39%101[Rh@@]14[Sm@@]42[Rh@@]63[Sm@@]27[Rh@@]94[Sm@@]51[Rh@]8%102", + "composition": "RhSm", + "cif_symmetrized": "data_SmRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmRh\n_chemical_formula_sum 'Sm1 Rh1'\n_cell_volume 43.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmRh\n_chemical_formula_sum 'Sm1 Rh1'\n_cell_volume 43.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sm\nRh 1 3.0", + "mbid": "mb-log-kvrh-04565", + "atom_sequences": "Sm Rh", + "atom_sequences_plusplus": "Sm Rh 3.51 3.51 3.51 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nSm\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Sm Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nAu (1a) [Au][Mg][Au][Mg][Au]1[Mg][Au@]23[Mg][Au][Mg][Au@@]([Mg]1)([Mg]2)[Mg]3.[Au]\nMg (1b) [Au]1[Mg][Au@]23[Mg][Au][Mg][Au@]([Mg]1)([Mg]2)[Mg]3.[Au][Mg][Au].[Au].[Au]", + "composition": "AuMg", + "cif_symmetrized": "data_MgAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgAu\n_chemical_formula_sum 'Mg1 Au1'\n_cell_volume 36.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MgAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAu\n_chemical_formula_sum 'Mg1 Au1'\n_cell_volume 36.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nAu 1 2.9", + "mbid": "mb-log-kvrh-04569", + "atom_sequences": "Mg Au", + "atom_sequences_plusplus": "Mg Au 3.31 3.31 3.31 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nMg\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Mg Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nHo (1a) [Ge]12[Co@@]34[Co@@]51[Co@@]16[Co@@]73[Ge@]34[Ho]489%10[Ge@]%112[Co@]2%12[Co@]%13%11[Ge@@]39[Co@@]3%13[Co@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nCo (2d) [Ho][Co]1([Ho])[Ge@]23[Ho][Ge@]45[Co]6783[Ge@@]1([Ho][Ge@]8([Co]26)[Co]5)[Co]47\nGe (2e) [Ge]123[Co]456[Co]781[Co]192[Co]234[Ho]345[Ho]567[Ho]681[Ho]923[Ge]456", + "composition": "Co2Ge2Ho", + "cif_symmetrized": "data_Ho(CoGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 10.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(CoGe)2\n_chemical_formula_sum 'Ho2 Co4 Ge4'\n_cell_volume 157.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ho(CoGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 5.78\n_cell_angle_alpha 110.0\n_cell_angle_beta 110.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(CoGe)2\n_chemical_formula_sum 'Ho1 Co2 Ge2'\n_cell_volume 78.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.25 0.75 0.5 1.0\n Co Co1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", + "zmatrix": "Ho\nCo 1 3.2\nCo 2 2.8 1 64\nGe 3 2.3 2 53 1 77\nGe 2 2.3 3 53 4 -180", + "mbid": "mb-log-kvrh-04585", + "atom_sequences": "Ho Co Co Ge Ge", + "atom_sequences_plusplus": "Ho Co Co Ge Ge 3.95 3.95 5.78 110 110 90", + "crystal_text_llm": "4.0 4.0 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", + "slices": "Ho Co Co Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P6_3/mcm\nHf (4d) [Hf@]123[Sn@@]45[Hf@]62[Hf]2785[Sn@]56[Hf]69%102[Sn@]23[Hf]3%11%126[Sn@]61[Hf@@]14[Hf@]36[Sn@]%10%12[Hf@@]2%11[Hf@]85[Sn@@]791\nSn (6g) [Hf]1234[Sn]56[Hf]781[Hf]19%102[Hf]2%11%124[Hf]4%1335[Hf]367[Hf]5681[Hf]192[Sn]%124[Hf]%13361[Sn]%10%115\nHf (6g) [Sn][Hf]1234[Sn]5[Hf@@]67[Sn@]82[Hf@@]29[Sn]1[Hf]142[Sn@]23[Hf@@]56[Hf@]12[Hf@@]789", + "composition": "Hf10Sn6", + "cif_symmetrized": "data_Hf5Sn3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.47\n_cell_length_b 8.47\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Hf5Sn3\n_chemical_formula_sum 'Hf10 Sn6'\n_cell_volume 354.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.0 0.24 0.75 1.0\n Hf Hf1 4 0.33 0.67 0.5 1.0\n Sn Sn2 6 0.0 0.39 0.25 1.0\n", + "cif_p1": "data_Hf5Sn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 8.47\n_cell_length_c 8.47\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5Sn3\n_chemical_formula_sum 'Hf10 Sn6'\n_cell_volume 354.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.24 0.0 1.0\n Hf Hf1 1 0.75 0.76 0.76 1.0\n Hf Hf2 1 0.75 0.0 0.24 1.0\n Hf Hf3 1 0.25 0.76 0.0 1.0\n Hf Hf4 1 0.25 0.24 0.24 1.0\n Hf Hf5 1 0.25 1.0 0.76 1.0\n Hf Hf6 1 0.5 0.33 0.67 1.0\n Hf Hf7 1 0.5 0.67 0.33 1.0\n Hf Hf8 1 0.0 0.67 0.33 1.0\n Hf Hf9 1 0.0 0.33 0.67 1.0\n Sn Sn10 1 0.75 0.61 0.0 1.0\n Sn Sn11 1 0.75 0.39 0.39 1.0\n Sn Sn12 1 0.75 1.0 0.61 1.0\n Sn Sn13 1 0.25 0.39 0.0 1.0\n Sn Sn14 1 0.25 0.61 0.61 1.0\n Sn Sn15 1 0.25 0.0 0.39 1.0\n", + "zmatrix": "Hf\nHf 1 5.7\nHf 1 3.6 2 72\nHf 1 5.2 2 80 3 146\nHf 3 3.5 1 60 2 70\nHf 2 3.5 5 78 4 52\nHf 2 3.6 5 43 3 -59\nHf 5 3.6 6 37 2 -74\nHf 8 2.9 5 66 6 -55\nHf 7 2.9 5 66 9 70\nSn 8 3.0 1 55 4 -44\nSn 3 2.9 1 52 8 -24\nSn 2 2.9 8 53 6 -69\nSn 5 2.9 9 53 8 -71\nSn 6 2.9 7 21 10 -46\nSn 5 2.9 7 53 10 -71", + "mbid": "mb-log-kvrh-04596", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn 5.72 8.47 8.47 120 90 90", + "crystal_text_llm": "5.7 8.5 8.5\n119 90 90\nHf\n0.75 0.24 0.00\nHf\n0.75 0.76 0.76\nHf\n0.75 0.00 0.24\nHf\n0.25 0.76 0.00\nHf\n0.25 0.24 0.24\nHf\n0.25 1.00 0.76\nHf\n0.50 0.33 0.67\nHf\n0.50 0.67 0.33\nHf\n0.00 0.67 0.33\nHf\n0.00 0.33 0.67\nSn\n0.75 0.61 0.00\nSn\n0.75 0.39 0.39\nSn\n0.75 1.00 0.61\nSn\n0.25 0.39 0.00\nSn\n0.25 0.61 0.61\nSn\n0.25 0.00 0.39", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn 0 5 o - - 0 5 + - - 0 13 o o o 0 13 + o o 0 10 o o o 0 6 o o - 0 7 o o o 0 4 o o o 0 4 + o o 0 12 o - - 0 1 o - - 0 2 o o o 0 9 + o - 0 8 + o o 0 11 o o o 1 14 o o o 1 14 + o o 1 7 o o o 1 10 o o + 1 6 o o o 1 5 o o o 1 5 + o o 1 3 o o + 1 3 + o + 1 8 + o o 1 11 o o o 1 9 + o o 1 12 o o o 1 2 o + + 2 3 o - o 2 3 + - o 2 10 o - o 2 15 o o o 2 15 + o o 2 7 o - o 2 4 o o o 2 4 + o o 2 6 o o o 2 8 + - o 2 12 o - o 2 11 o o o 2 9 + o o 3 9 o o - 3 13 o o o 3 8 o o o 3 10 - o o 3 10 o o o 3 14 o o - 3 6 o o - 3 7 o o o 3 5 o o - 3 15 o + o 3 4 o + o 4 13 o o o 4 8 o o o 4 9 o o o 4 11 - o o 4 11 o o o 4 5 o - - 4 15 o o o 4 7 o o o 4 14 o o o 4 6 o o o 5 8 o o o 5 9 o + o 5 12 - o o 5 12 o o o 5 13 o + + 5 7 o o o 5 14 o o o 5 15 o + o 5 6 o + o 6 15 o o o 6 14 o o o 6 13 o o + 6 9 o o o 6 9 + o o 6 12 o - o 6 11 o o o 6 10 o o + 7 13 o o o 7 14 o o o 7 15 o + o 7 8 o o o 7 8 + o o 7 10 o o o 7 11 o o o 7 12 o o o 8 10 - o o 8 11 - o o 8 12 - o o 8 13 o o o 8 14 o o o 8 15 o + o 9 12 - - o 9 11 - o o 9 10 - o + 9 15 o o o 9 14 o o o 9 13 o o + 10 13 o o o 10 13 + o o 11 14 o o o 11 14 + o o 12 15 o + o 12 15 + + o " + }, + { + "local_env": "C2/m\nPd (1a) F[Pd](F)(F)F\nK (2i) F[K].[F].[F].[F].[F].[F].[F].[F]\nF (4j) F[Pd]([K])[K].[K]", + "composition": "F4K2Pd", + "cif_symmetrized": "data_K2PdF4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.97\n_cell_length_b 6.04\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural K2PdF4\n_chemical_formula_sum 'K4 Pd2 F8'\n_cell_volume 260.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.16 0.5 0.72 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n F F2 8 0.11 0.24 0.22 1.0\n", + "cif_p1": "data_K2PdF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 5.83\n_cell_length_c 5.83\n_cell_angle_alpha 62.45\n_cell_angle_beta 87.47\n_cell_angle_gamma 87.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PdF4\n_chemical_formula_sum 'K2 Pd1 F4'\n_cell_volume 130.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.28 0.66 0.66 1.0\n K K5 1 0.72 0.34 0.34 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n F F0 1 0.78 0.35 0.87 1.0\n F F1 1 0.22 0.13 0.65 1.0\n F F2 1 0.22 0.65 0.13 1.0\n F F3 1 0.78 0.87 0.35 1.0\n", + "zmatrix": "K\nK 1 3.6\nPd 2 4.8 1 106\nF 1 2.7 2 57 3 136\nF 2 2.7 1 57 4 93\nF 2 2.7 1 57 5 87\nF 1 2.7 2 57 4 87", + "mbid": "mb-log-kvrh-04602", + "atom_sequences": "K K Pd F F F F", + "atom_sequences_plusplus": "K K Pd F F F F 4.33 5.83 5.83 62 87 87", + "crystal_text_llm": "4.3 5.8 5.8\n62 87 87\nK\n0.28 0.66 0.66\nK\n0.72 0.34 0.34\nPd\n0.00 0.00 0.00\nF\n0.78 0.35 0.87\nF\n0.22 0.13 0.65\nF\n0.22 0.65 0.13\nF\n0.78 0.87 0.35", + "slices": "K K Pd F F F F 0 5 o o o 0 5 o o + 0 4 o o o 0 4 o + o 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 1 6 o - o 1 6 o o o 1 3 o o - 1 3 o o o 2 6 - - o 2 3 - o - 2 5 o - o 2 4 o o - " + }, + { + "local_env": "P2_13\nCa (4a) [Ca]1[Pt]2[Ca][Si]1[Pt@]13[Ca][Si]([Ca]1)[Pt@@]1([Ca][Si]2[Ca]1)[Ca]3.[Si].[Pt]\nSi (4a) [Ca][Pt][Si]([Pt][Ca])[Pt][Ca].[Ca]\nPt (4a) [Si][Pt]([Ca])([Ca])([Ca])([Si])[Si].[Ca]", + "composition": "Ca4Pt4Si4", + "cif_symmetrized": "data_CaSiPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 260.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.12 0.12 0.12 1.0\n Si Si1 4 0.17 0.33 0.67 1.0\n Pt Pt2 4 0.08 0.58 0.92 1.0\n", + "cif_p1": "data_CaSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 260.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.62 0.38 0.88 1.0\n Ca Ca5 1 0.38 0.88 0.62 1.0\n Ca Ca6 1 0.12 0.12 0.12 1.0\n Ca Ca7 1 0.88 0.62 0.38 1.0\n Si Si0 1 0.17 0.33 0.67 1.0\n Si Si1 1 0.67 0.17 0.33 1.0\n Si Si2 1 0.33 0.67 0.17 1.0\n Si Si3 1 0.83 0.83 0.83 1.0\n Pt Pt8 1 0.58 0.92 0.08 1.0\n Pt Pt9 1 0.08 0.58 0.92 1.0\n Pt Pt10 1 0.42 0.42 0.42 1.0\n Pt Pt11 1 0.92 0.08 0.58 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 1 6.0 2 71\nCa 1 3.9 2 60 3 78\nSi 1 3.2 2 62 3 -35\nSi 4 3.2 1 62 3 -35\nSi 2 3.2 3 33 4 68\nSi 4 3.2 1 52 2 64\nPt 7 2.3 4 60 2 95\nPt 5 2.3 2 60 1 95\nPt 5 2.3 6 31 7 -16\nPt 6 2.3 1 60 4 95", + "mbid": "mb-log-kvrh-04604", + "atom_sequences": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 6.38 6.38 6.38 90 90 90", + "crystal_text_llm": "6.4 6.4 6.4\n90 90 90\nCa\n0.62 0.38 0.88\nCa\n0.38 0.88 0.62\nCa\n0.12 0.12 0.12\nCa\n0.88 0.62 0.38\nSi\n0.17 0.33 0.67\nSi\n0.67 0.17 0.33\nSi\n0.33 0.67 0.17\nSi\n0.83 0.83 0.83\nPt\n0.58 0.92 0.08\nPt\n0.08 0.58 0.92\nPt\n0.42 0.42 0.42\nPt\n0.92 0.08 0.58", + "slices": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 0 4 o o o 0 4 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 8 o - + 0 8 o o + 0 10 o o o 0 10 o o + 0 6 o o + 0 9 o o o 0 9 + o o 0 11 o o o 0 5 o o o 0 5 o o + 0 7 o - o 0 7 o o o 0 3 o o o 0 3 o o + 1 6 o o o 1 6 o o + 1 3 - o o 1 3 o o o 1 9 o o o 1 4 o o o 1 4 o + o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 o + + 1 11 - + o 1 11 o + o 1 10 o o o 1 10 o + o 1 5 o + o 1 8 o o o 1 8 o o + 2 9 o - - 2 9 o o - 2 11 - o - 2 11 - o o 2 8 - - o 2 8 o - o 2 7 - - - 2 3 - - o 2 3 - o o 2 5 - o o 2 5 o o o 2 6 o - o 2 6 o o o 2 4 o o - 2 4 o o o 2 10 o o o 3 5 o o o 3 5 o + o 3 10 o o o 3 10 + o o 3 8 o o o 3 6 o o o 3 6 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 4 + o o 3 11 o o o 3 11 o + o 4 11 - o o 4 9 o o o 4 10 o o o 5 8 o - o 5 10 o o o 5 11 o o o 6 9 o o - 6 10 o o o 6 8 o o o 7 8 o o + 7 9 + o o 7 11 o + o " + }, + { + "local_env": "Pnma\nSi (4c) [Lu@@]123[Lu@]45[Rh]673[Lu]385[Rh]594[Lu@@]41[Rh]1%102[Lu]254[Rh]631[Si]789%102\nLu (4c) [Si]12345[Rh@]67[Lu@@]82[Si@@]29[Rh]%10%118[Lu@]83[Rh@]31[Lu]1%1246[Si]467[Lu]7%13%145[Si]531[Rh]1%124[Rh]26%13[Lu]29%11[Si]%1087[Rh]%14512\nRh (4c) [Si]1234[Lu@]56[Lu]783[Rh]39%102[Si]267[Lu]67%10[Si]%10%113[Lu@@]1([Lu]45%10[Lu@]27%11)[Si@@]896", + "composition": "Lu4Rh4Si4", + "cif_symmetrized": "data_LuSiRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.76\n_cell_length_b 4.18\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LuSiRh\n_chemical_formula_sum 'Lu4 Si4 Rh4'\n_cell_volume 208.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.25 0.81 1.0\n Si Si1 4 0.21 0.75 0.61 1.0\n Rh Rh2 4 0.16 0.25 0.43 1.0\n", + "cif_p1": "data_LuSiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 6.76\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuSiRh\n_chemical_formula_sum 'Lu4 Si4 Rh4'\n_cell_volume 208.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu8 1 0.25 0.0 0.19 1.0\n Lu Lu9 1 0.75 1.0 0.81 1.0\n Lu Lu10 1 0.25 0.5 0.31 1.0\n Lu Lu11 1 0.75 0.5 0.69 1.0\n Si Si0 1 0.25 0.29 0.89 1.0\n Si Si1 1 0.75 0.71 0.11 1.0\n Si Si2 1 0.25 0.79 0.61 1.0\n Si Si3 1 0.75 0.21 0.39 1.0\n Rh Rh4 1 0.75 0.84 0.43 1.0\n Rh Rh5 1 0.25 0.16 0.57 1.0\n Rh Rh6 1 0.75 0.34 0.07 1.0\n Rh Rh7 1 0.25 0.66 0.93 1.0\n", + "zmatrix": "Lu\nLu 1 8.4\nLu 1 3.5 2 24\nLu 2 3.5 3 40 1 0\nSi 4 2.9 3 89 2 110\nSi 3 2.9 4 89 1 -110\nSi 2 2.9 3 23 4 -119\nSi 1 2.9 4 23 3 119\nRh 7 2.5 6 33 2 1\nRh 8 2.5 5 33 1 -1\nRh 6 2.5 8 39 3 -104\nRh 5 2.5 7 39 4 104", + "mbid": "mb-log-kvrh-04620", + "atom_sequences": "Lu Lu Lu Lu Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Lu Lu Lu Lu Si Si Si Si Rh Rh Rh Rh 4.18 6.76 7.38 90 90 90", + "crystal_text_llm": "4.2 6.8 7.4\n90 90 90\nLu\n0.25 0.00 0.19\nLu\n0.75 1.00 0.81\nLu\n0.25 0.50 0.31\nLu\n0.75 0.50 0.69\nSi\n0.25 0.29 0.89\nSi\n0.75 0.71 0.11\nSi\n0.25 0.79 0.61\nSi\n0.75 0.21 0.39\nRh\n0.75 0.84 0.43\nRh\n0.25 0.16 0.57\nRh\n0.75 0.34 0.07\nRh\n0.25 0.66 0.93", + "slices": "Lu Lu Lu Lu Si Si Si Si Rh Rh Rh Rh 0 5 - - o 0 5 o - o 0 1 - - - 0 1 o - - 0 8 - - o 0 8 o - o 0 10 - o o 0 10 o o o 0 7 - o o 0 7 o o o 0 11 o - - 0 6 o - o 0 2 o - o 0 2 o o o 0 4 o o - 0 9 o o o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 9 o + o 1 9 + + o 1 4 o + o 1 4 + + o 1 8 o o o 1 3 o o o 1 3 o + o 1 5 o o + 1 7 o + o 1 10 o + + 2 10 - o o 2 10 o o o 2 7 - o o 2 7 o o o 2 3 - o o 2 3 o o o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 4 o o - 2 9 o o o 2 11 o o - 2 6 o o o 3 9 o o o 3 9 + o o 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o 3 11 o o o 3 11 + o o 3 7 o o o 3 10 o o + 3 8 o o o 3 5 o o + 4 10 - o + 4 10 o o + 4 9 o o o 4 11 o o o 5 11 o o - 5 11 + o - 5 10 o o o 5 8 o o o 6 8 - o o 6 8 o o o 6 11 o o o 6 9 o + o 7 9 o o o 7 9 + o o 7 8 o - o 7 10 o o o " + }, + { + "local_env": "P-62m\nPd (1b) [Al]12[Ce]34[Al]5[Ce]61[Al]1[Pd]7825[Al]3[Ce]1([Al]47)[Al]68\nPd (2c) [Ce]1234[Ce]567[Al]891[Ce]1%104[Ce]4%11%123[Al]325[Ce]2574[Ce]4681[Pd]9%1132[Al]%10%1254\nAl (3f) [Al]12345[Pd]678[Ce]9%10%112[Pd]2%121[Ce]1369[Ce]367[Pd]795[Ce]521[Ce]1%11%12[Pd]24([Ce]8%103[Al]692)[Al]751\nCe (3g) [Al]1[Pd]2[Al][Pd]345[Ce]672([Pd]1[Al]3)[Al]([Pd]6[Al]5)[Pd]7[Al]4", + "composition": "Al3Ce3Pd3", + "cif_symmetrized": "data_CeAlPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.18\n_cell_length_b 7.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural CeAlPd\n_chemical_formula_sum 'Ce3 Al3 Pd3'\n_cell_volume 186.75\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.23 0.0 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CeAlPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18\n_cell_length_b 7.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAlPd\n_chemical_formula_sum 'Ce3 Al3 Pd3'\n_cell_volume 186.75\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.0 0.58 0.5 1.0\n Ce Ce7 1 0.42 0.42 0.5 1.0\n Ce Ce8 1 0.58 0.0 0.5 1.0\n Al Al0 1 0.0 0.23 0.0 1.0\n Al Al1 1 0.77 0.77 0.0 1.0\n Al Al2 1 0.23 0.0 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.5 1.0\n Pd Pd4 1 0.33 0.67 0.0 1.0\n Pd Pd5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 3.7\nCe 2 3.7 1 150\nAl 1 3.2 2 57 3 -50\nAl 2 3.2 4 96 1 -100\nAl 4 2.9 3 26 2 158\nPd 4 2.7 6 57 2 -68\nPd 5 2.8 4 30 2 -109\nPd 5 2.8 6 30 2 109", + "mbid": "mb-log-kvrh-04623", + "atom_sequences": "Ce Ce Ce Al Al Al Pd Pd Pd", + "atom_sequences_plusplus": "Ce Ce Ce Al Al Al Pd Pd Pd 7.18 7.18 4.18 90 90 120", + "crystal_text_llm": "7.2 7.2 4.2\n90 90 119\nCe\n0.00 0.58 0.50\nCe\n0.42 0.42 0.50\nCe\n0.58 0.00 0.50\nAl\n0.00 0.23 0.00\nAl\n0.77 0.77 0.00\nAl\n0.23 0.00 0.00\nPd\n0.00 0.00 0.50\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00", + "slices": "Ce Ce Ce Al Al Al Pd Pd Pd 0 8 - o o 0 8 - o + 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 4 - o o 0 4 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 5 o + o 0 5 o + + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 2 o + o 1 2 o o o 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 2 7 o - o 2 7 o - + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 2 4 o - o 2 4 o - + 2 3 + o o 2 3 + o + 2 6 + o o 3 8 - o o 3 6 o o - 3 6 o o o 3 5 o o o 3 4 - - o 3 7 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 4 5 + + o 5 6 o o - 5 6 o o o 5 7 o - o 5 8 o o o " + }, + { + "local_env": "Ibam\nTi (2a) [Pt@]123[Ti@]45[Pt]673[Pt]389[Ti@@]%101[Pt]1%112[Pt]2%125[Pt]5%134[Ti]68%11%12[Pt]43%10[Ti@@]12[Pt@@]%134[Ti@]795\nPt (2b) [Pt@@]123[Ti@@]45[Pt]673[Ti]389[Ti@]%101[Pt]1%112[Ti]2%125[Pt]5%134[Pt]68%11%12[Pt]43%10[Ti@]12[Pt@]%134[Ti@@]795\nPt (4g) [Pt@]123[Ti]4567[Pt@]81[Ti]194[Pt@]45[Pt]5%106[Pt@]62[Ti]2%11%123[Pt]3%1375[Pt]812[Pt@@]1%12[Ti]%106%113[Ti]94%131\nPt (4j) [Pt]12345[Ti]678[Ti]9%104[Ti]4%111[Ti]156[Pt@]57[Ti]67%123[Ti]3%132([Pt@]89[Pt@@]5%12%13)[Pt@]%10%11[Pt@]73[Pt@@]416\nTi (4j) [Ti@@]123[Pt@]45[Pt]673[Ti@@]38[Pt]9%102[Pt@]21[Pt]1%114[Pt]4%125[Ti]569%11[Pt]621[Pt@@]3%10[Pt]%1256[Pt@]784", + "composition": "Pt10Ti6", + "cif_symmetrized": "data_Ti3Pt5\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 5.49\n_cell_length_b 11.07\n_cell_length_c 8.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Ti3Pt5\n_chemical_formula_sum 'Ti12 Pt20'\n_cell_volume 502.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.21 0.36 0.0 1.0\n Ti Ti1 4 0.0 0.0 0.25 1.0\n Pt Pt2 8 0.0 0.24 0.25 1.0\n Pt Pt3 8 0.21 0.1 0.0 1.0\n Pt Pt4 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ti3Pt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 7.43\n_cell_length_c 7.43\n_cell_angle_alpha 67.49\n_cell_angle_beta 68.31\n_cell_angle_gamma 68.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Pt5\n_chemical_formula_sum 'Ti6 Pt10'\n_cell_volume 251.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.15 0.64 0.64 1.0\n Ti Ti1 1 0.44 0.86 0.86 1.0\n Ti Ti2 1 0.85 0.36 0.36 1.0\n Ti Ti3 1 0.56 0.14 0.14 1.0\n Ti Ti4 1 0.0 0.25 0.75 1.0\n Ti Ti5 1 0.0 0.75 0.25 1.0\n Pt Pt6 1 0.11 0.1 0.1 1.0\n Pt Pt7 1 0.32 0.4 0.4 1.0\n Pt Pt8 1 0.89 0.9 0.9 1.0\n Pt Pt9 1 0.68 0.6 0.6 1.0\n Pt Pt10 1 0.76 0.49 0.99 1.0\n Pt Pt11 1 0.24 0.01 0.51 1.0\n Pt Pt12 1 0.24 0.51 0.01 1.0\n Pt Pt13 1 0.76 0.99 0.49 1.0\n Pt Pt14 1 0.5 0.75 0.25 1.0\n Pt Pt15 1 0.5 0.25 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.6\nTi 1 3.9 2 95\nTi 3 3.6 1 95 2 180\nTi 1 3.1 4 56 3 -125\nTi 1 3.1 5 85 4 51\nPt 4 2.8 5 84 6 -87\nPt 5 2.6 6 38 3 -22\nPt 2 2.8 1 149 3 0\nPt 1 2.8 2 50 3 0\nPt 2 2.7 10 62 9 -61\nPt 4 2.7 5 31 8 179\nPt 4 2.7 6 31 8 -179\nPt 2 2.7 10 62 9 61\nPt 6 2.7 8 64 10 31\nPt 5 2.7 10 29 8 105", + "mbid": "mb-log-kvrh-04625", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 5.49 7.43 7.43 67 68 68", + "crystal_text_llm": "5.5 7.4 7.4\n67 68 68\nTi\n0.15 0.64 0.64\nTi\n0.44 0.86 0.86\nTi\n0.85 0.36 0.36\nTi\n0.56 0.14 0.14\nTi\n0.00 0.25 0.75\nTi\n0.00 0.75 0.25\nPt\n0.11 0.10 0.10\nPt\n0.32 0.40 0.40\nPt\n0.89 0.90 0.90\nPt\n0.68 0.60 0.60\nPt\n0.76 0.49 0.99\nPt\n0.24 0.01 0.51\nPt\n0.24 0.51 0.01\nPt\n0.76 0.99 0.49\nPt\n0.50 0.75 0.25\nPt\n0.50 0.25 0.75", + "slices": "Ti Ti Ti Ti Ti Ti Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 9 - o o 0 9 o o o 0 4 o o o 0 10 - o o 0 13 - o o 0 5 o o o 0 8 - o o 0 7 o o o 0 12 o o + 0 15 o o o 0 14 o o o 0 11 o + o 1 12 o o + 1 5 o o + 1 11 o + o 1 4 o + o 1 8 - o o 1 8 o o o 1 6 o + + 1 9 o o o 1 14 o o + 1 10 o o o 1 13 o o o 1 15 o + o 2 13 o - o 2 15 o o o 2 14 o o o 2 7 o o o 2 7 + o o 2 10 o o - 2 9 o o o 2 6 + o o 2 11 + o o 2 4 + o o 2 12 + o o 2 5 + o o 3 6 o o o 3 6 + o o 3 14 o - o 3 11 o o o 3 12 o o o 3 15 o o - 3 7 o o o 3 8 o - - 3 13 o - o 3 5 + - o 3 4 + o - 3 10 o o - 4 8 - - o 4 15 - o o 4 15 o o o 4 9 - o o 4 10 - o o 4 11 o o o 4 6 o o + 4 7 o o o 5 9 - o o 5 14 - o o 5 14 o o o 5 8 - o - 5 13 - o o 5 12 o o o 5 7 o o o 5 6 o + o 6 8 - - - 6 13 - - o 6 10 - o - 6 11 o o o 6 14 o - o 6 15 o o - 6 12 o o o 7 11 o o o 7 12 o o o 7 9 - o o 7 15 o o o 7 13 o - o 7 10 o o - 7 14 o o o 8 10 o o o 8 14 o o + 8 15 o + o 8 13 o o o 8 12 + o + 8 11 + + o 9 15 o o o 9 12 o o + 9 11 o + o 9 14 o o o 9 10 o o o 9 13 o o o 10 12 o o + 10 12 + o + 10 14 o o + 11 13 - - o 11 13 o - o 11 14 o - o 12 15 o o - 13 15 o + o " + }, + { + "local_env": "P31m\nCd (1a) [Au]1[Cd@]23[Au]4[Cd@]51[Au]1[Cd@@]64[Au]2[Cd]2471[Au]3[Au@]4([Au]52)[Au]67\nAu (1a) [Cd]12[Cd@]34[Cd]567[Cd]892[Au]2%10%116[Cd]6%121[Cd]132[Au@]45[Cd@]2%11[Au@@]%121[Cd]8%106[Au@]792\nCd (2b) [Au]12[Au]3[Cd@]45[Au]6[Cd@@]78[Au]1[Cd]193([Au]2[Cd@@]6([Au]41)[Au]89)[Au]57\nAu (2b) [Cd]12[Cd@]34[Cd]567[Cd]892[Au]2%10%116[Cd]6%121[Cd]132[Au@]45[Cd@]2%11[Au@@]%121[Cd]8%106[Au@]792\nAu (3c) [Au@@]123[Cd]456[Au@]78[Cd]9%103[Cd]3%111[Cd]1%122[Au@]24[Cd]457[Au]6931[Au]134[Cd@@]%11([Cd@@]%1221)[Cd@@]8%103\nCd (3c) [Au]12[Cd@]34[Au]5[Au]678[Cd]9%10%112[Au]2%123[Au]3%13%11([Au]%11%14%10[Cd@]1([Au@]49[Cd@]%123%11)[Au]6[Cd@@]8%13%14)[Cd@]572\nCd (3c) [Au]1[Cd@]23[Au]4[Au]567[Cd]89%101[Au]1%113[Au]3%10([Cd@]461)[Cd@@]1%11[Au]2[Au]291[Au@]58[Cd@@]732\nAu (3c) [Cd]1234[Au]5678[Cd]9%10%11[Au@@]%122[Cd@]23[Cd]3%13%147[Cd@]74[Au@@]41[Cd]1%155[Cd]89%124[Au@@]%11%15[Cd]63([Au@@]%102%13)[Au@@]%1471", + "composition": "Au9Cd9", + "cif_symmetrized": "data_CdAu\n_symmetry_space_group_name_H-M P31m\n_cell_length_a 8.22\n_cell_length_b 8.22\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 157\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd9 Au9'\n_cell_volume 353.23\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, z'\n 5 'x-y, -y, z'\n 6 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 3 0.0 0.31 0.92 1.0\n Cd Cd1 3 0.0 0.65 0.21 1.0\n Cd Cd2 2 0.33 0.67 0.5 1.0\n Cd Cd3 1 0.0 0.0 0.65 1.0\n Au Au4 3 0.0 0.31 0.42 1.0\n Au Au5 3 0.0 0.64 0.71 1.0\n Au Au6 2 0.33 0.67 0.99 1.0\n Au Au7 1 0.0 0.0 0.16 1.0\n", + "cif_p1": "data_CdAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.22\n_cell_length_b 8.22\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd9 Au9'\n_cell_volume 353.23\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.33 0.31 0.21 1.0\n Cd Cd1 1 0.98 0.67 0.21 1.0\n Cd Cd2 1 0.69 0.02 0.21 1.0\n Cd Cd3 1 0.64 0.67 0.92 1.0\n Cd Cd4 1 0.02 0.36 0.92 1.0\n Cd Cd5 1 0.33 0.98 0.92 1.0\n Cd Cd6 1 0.67 0.33 0.5 1.0\n Cd Cd7 1 0.33 0.67 0.65 1.0\n Cd Cd8 1 0.0 0.0 0.5 1.0\n Au Au9 1 0.33 0.31 0.71 1.0\n Au Au10 1 0.98 0.67 0.71 1.0\n Au Au11 1 0.69 0.02 0.71 1.0\n Au Au12 1 0.65 0.67 0.42 1.0\n Au Au13 1 0.02 0.35 0.42 1.0\n Au Au14 1 0.33 0.98 0.42 1.0\n Au Au15 1 0.67 0.33 0.99 1.0\n Au Au16 1 0.33 0.67 0.16 1.0\n Au Au17 1 0.0 0.0 0.99 1.0\n", + "zmatrix": "Cd\nCd 1 4.6\nCd 2 4.6 1 60\nCd 1 5.1 2 63 3 109\nCd 4 4.4 1 64 2 177\nCd 5 4.4 4 60 1 -111\nCd 1 3.2 2 43 3 52\nCd 4 3.0 5 43 6 -52\nCd 1 3.2 5 48 7 100\nAu 7 2.9 9 36 8 35\nAu 7 2.9 4 51 2 45\nAu 7 2.9 3 59 11 -81\nAu 7 2.9 8 34 4 -94\nAu 9 2.9 8 34 5 94\nAu 8 2.9 6 61 13 -78\nAu 4 2.9 7 50 11 -88\nAu 1 2.9 8 48 13 -86\nAu 5 2.9 9 50 10 -88", + "mbid": "mb-log-kvrh-04626", + "atom_sequences": "Cd Cd Cd Cd Cd Cd Cd Cd Cd Au Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Cd Cd Cd Cd Cd Cd Cd Cd Cd Au Au Au Au Au Au Au Au Au 8.22 8.22 6.03 90 90 120", + "crystal_text_llm": "8.2 8.2 6.0\n90 90 120\nCd\n0.33 0.31 0.21\nCd\n0.98 0.67 0.21\nCd\n0.69 0.02 0.21\nCd\n0.64 0.67 0.92\nCd\n0.02 0.36 0.92\nCd\n0.33 0.98 0.92\nCd\n0.67 0.33 0.50\nCd\n0.33 0.67 0.65\nCd\n0.00 0.00 0.50\nAu\n0.33 0.31 0.71\nAu\n0.98 0.67 0.71\nAu\n0.69 0.02 0.71\nAu\n0.65 0.67 0.42\nAu\n0.02 0.35 0.42\nAu\n0.33 0.98 0.42\nAu\n0.67 0.33 0.99\nAu\n0.33 0.67 0.16\nAu\n0.00 0.00 0.99", + "slices": "Cd Cd Cd Cd Cd Cd Cd Cd Cd Au Au Au Au Au Au Au Au Au 0 17 o o - 0 8 o o o 0 16 o o o 0 4 o o - 0 13 o o o 0 9 o o - 0 9 o o o 0 5 o - - 0 14 o - o 0 15 o o - 0 3 o o - 0 12 o o o 0 6 o o o 1 15 o o - 1 6 o o o 1 17 + + - 1 10 o o - 1 10 o o o 1 3 o o - 1 8 + + o 1 12 o o o 1 4 + o - 1 13 + o o 1 16 + o o 1 5 + o - 1 14 + o o 2 16 o - o 2 5 o - - 2 14 o - o 2 15 o o - 2 6 o o o 2 17 + o - 2 3 o - - 2 8 + o o 2 12 o - o 2 4 + o - 2 11 o o - 2 11 o o o 2 13 + o o 3 9 o o o 3 11 o + o 3 7 o o o 3 16 o o + 3 15 o o o 3 12 o o o 3 12 o o + 3 10 o o o 3 17 + + o 4 13 o o o 4 13 o o + 4 11 - o o 4 15 - o o 4 10 - o o 4 9 o o o 4 17 o o o 4 7 o o o 4 16 o o + 5 10 - o o 5 9 o + o 5 14 o o o 5 14 o o + 5 17 o + o 5 7 o o o 5 16 o o + 5 11 o + o 5 15 o + o 6 14 o - o 6 9 o o o 6 12 o o o 6 11 o o o 6 13 + o o 6 15 o o - 6 15 o o o 6 10 o o o 7 13 o o o 7 14 o o o 7 10 - o o 7 9 o o o 7 16 o o o 7 16 o o + 7 12 o o o 7 11 o + o 8 12 - - o 8 13 o o o 8 11 - o o 8 14 o - o 8 10 - - o 8 17 o o - 8 17 o o o 8 9 o o o 9 17 o o o 9 13 o o o 9 14 o - o 9 12 o o o 9 15 o o o 10 15 o o o 10 12 o o o 10 17 + + o 10 13 + o o 10 14 + o o 11 14 o - o 11 15 o o o 11 12 o - o 11 17 + o o 11 13 + o o 12 16 o o o 13 16 o o o 14 16 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) [Li]O[S].[Li]\nO (4e) [Li]O[S].[Li]\nO (4e) [Li]O[S].[Li]\nO (4e) [Li]O[S].[Li]\nLi (4e) [Li][O].[O].[O].[O]\nLi (4e) [Li][O].[O].[O].[O]\nS (4e) [O]S(=O)(=O)[O]", + "composition": "Li8O16S4", + "cif_symmetrized": "data_Li2SO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 8.59\n_cell_length_b 5.03\n_cell_length_c 8.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Li2SO4\n_chemical_formula_sum 'Li8 S4 O16'\n_cell_volume 344.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.13 0.07 0.93 1.0\n Li Li1 4 0.38 0.07 0.69 1.0\n S S2 4 0.25 0.56 0.81 1.0\n O O3 4 0.11 0.5 0.66 1.0\n O O4 4 0.23 0.07 0.46 1.0\n O O5 4 0.27 0.65 0.34 1.0\n O O6 4 0.4 0.05 0.27 1.0\n", + "cif_p1": "data_Li2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 8.38\n_cell_length_c 8.59\n_cell_angle_alpha 107.67\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SO4\n_chemical_formula_sum 'Li8 S4 O16'\n_cell_volume 344.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.07 0.93 0.13 1.0\n Li Li1 1 0.57 0.57 0.87 1.0\n Li Li2 1 0.93 0.07 0.87 1.0\n Li Li3 1 0.43 0.43 0.13 1.0\n Li Li4 1 0.07 0.69 0.38 1.0\n Li Li5 1 0.57 0.81 0.62 1.0\n Li Li6 1 0.93 0.31 0.62 1.0\n Li Li7 1 0.43 0.19 0.38 1.0\n S S24 1 0.56 0.81 0.25 1.0\n S S25 1 0.44 0.19 0.75 1.0\n S S26 1 0.94 0.31 0.25 1.0\n S S27 1 0.06 0.69 0.75 1.0\n O O8 1 0.45 0.77 0.4 1.0\n O O9 1 0.55 0.23 0.6 1.0\n O O10 1 0.95 0.73 0.6 1.0\n O O11 1 0.35 0.66 0.73 1.0\n O O12 1 0.65 0.34 0.27 1.0\n O O13 1 0.15 0.16 0.73 1.0\n O O14 1 0.07 0.46 0.23 1.0\n O O15 1 0.85 0.84 0.27 1.0\n O O16 1 0.57 0.04 0.77 1.0\n O O17 1 0.93 0.54 0.77 1.0\n O O18 1 1.0 0.16 0.11 1.0\n O O19 1 0.43 0.96 0.23 1.0\n O O20 1 0.5 0.66 0.11 1.0\n O O21 1 0.0 0.84 0.89 1.0\n O O22 1 0.5 0.34 0.89 1.0\n O O23 1 0.05 0.27 0.4 1.0\n", + "zmatrix": "Li\nLi 1 8.3\nLi 2 4.6 1 133\nLi 1 4.6 2 47 3 0\nLi 4 3.1 1 47 2 31\nLi 5 3.2 2 37 4 -89\nLi 2 3.1 3 47 6 -1\nLi 7 3.2 4 37 2 89\nS 5 3.0 1 56 4 54\nS 7 3.0 3 56 2 -54\nS 8 3.0 4 57 7 -36\nS 6 3.0 2 57 5 36\nO 9 1.5 6 26 5 -5\nO 10 1.5 8 26 7 5\nO 6 2.0 13 106 2 89\nO 12 1.5 6 35 2 -15\nO 11 1.5 8 35 4 15\nO 10 1.5 14 110 8 -17\nO 4 2.0 5 38 17 96\nO 9 1.5 13 110 15 -9\nO 10 1.5 3 36 18 -30\nO 2 2.0 7 38 15 -42\nO 11 1.5 17 111 4 -74\nO 9 1.5 1 36 20 30\nO 9 1.5 4 34 13 -158\nO 12 1.5 16 111 2 74\nO 10 1.5 2 34 14 158\nO 8 2.0 19 45 14 72", + "mbid": "mb-log-kvrh-04627", + "atom_sequences": "Li Li Li Li Li Li Li Li S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li S S S S O O O O O O O O O O O O O O O O 5.03 8.38 8.59 107 90 90", + "crystal_text_llm": "5.0 8.4 8.6\n107 90 90\nLi\n0.07 0.93 0.13\nLi\n0.57 0.57 0.87\nLi\n0.93 0.07 0.87\nLi\n0.43 0.43 0.13\nLi\n0.07 0.69 0.38\nLi\n0.57 0.81 0.62\nLi\n0.93 0.31 0.62\nLi\n0.43 0.19 0.38\nS\n0.56 0.81 0.25\nS\n0.44 0.19 0.75\nS\n0.94 0.31 0.25\nS\n0.06 0.69 0.75\nO\n0.45 0.77 0.40\nO\n0.55 0.23 0.60\nO\n0.95 0.73 0.60\nO\n0.35 0.66 0.73\nO\n0.65 0.34 0.27\nO\n0.15 0.16 0.73\nO\n0.07 0.46 0.23\nO\n0.85 0.84 0.27\nO\n0.57 0.04 0.77\nO\n0.93 0.54 0.77\nO\n1.00 0.16 0.11\nO\n0.43 0.96 0.23\nO\n0.50 0.66 0.11\nO\n0.00 0.84 0.89\nO\n0.50 0.34 0.89\nO\n0.05 0.27 0.40", + "slices": "Li Li Li Li Li Li Li Li S S S S O O O O O O O O O O O O O O O O 0 25 o o - 0 19 - o o 0 22 - + o 0 23 o o o 1 26 o o o 1 15 o o o 1 24 o o + 1 21 o o o 2 20 o o o 2 25 + - o 2 17 + o o 2 22 o o + 3 18 o o o 3 26 o o - 3 16 o o o 3 24 o o o 4 18 o o o 4 19 - o o 4 14 - o o 4 12 o o o 5 12 o o o 5 15 o o o 5 20 o + o 5 14 o o o 6 13 o o o 6 27 + o o 6 17 + o o 6 21 o o o 7 27 o o o 7 23 o - o 7 16 o o o 7 13 o o o 8 24 o o o 8 12 o o o 8 23 o o o 8 19 o o o 9 17 o o o 9 20 o o o 9 13 o o o 9 26 o o o 10 16 o o o 10 22 o o o 10 27 + o o 10 18 + o o 11 21 - o o 11 14 - o o 11 25 o o o 11 15 o o o " + }, + { + "local_env": "Pnma\nTe (4c) [Ba][Te][Mn]([Ba])[Ba].[Ba].[Ba]\nTe (4c) [Ba][Te][Mn][Ba].[Ba].[Ba].[Ba]\nTe (4c) [Mn][Te][Mn].[Ba].[Ba].[Ba].[Ba]\nBa (4c) [Te][Ba][Te].[Te].[Te].[Te].[Te].[Te]\nMn (4c) [Te][Mn]([Te])([Te])[Te]\nBa (4c) [Te][Mn][Te][Ba][Te][Mn][Te].[Te].[Te].[Te]", + "composition": "Ba8Mn4Te12", + "cif_symmetrized": "data_Ba2MnTe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.82\n_cell_length_b 4.79\n_cell_length_c 19.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ba2MnTe3\n_chemical_formula_sum 'Ba8 Mn4 Te12'\n_cell_volume 900.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.08 0.25 0.29 1.0\n Ba Ba1 4 0.25 0.75 0.04 1.0\n Mn Mn2 4 0.13 0.25 0.86 1.0\n Te Te3 4 0.0 0.75 0.9 1.0\n Te Te4 4 0.12 0.75 0.43 1.0\n Te Te5 4 0.18 0.25 0.72 1.0\n", + "cif_p1": "data_Ba2MnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 9.82\n_cell_length_c 19.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2MnTe3\n_chemical_formula_sum 'Ba8 Mn4 Te12'\n_cell_volume 900.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba16 1 0.75 0.92 0.29 1.0\n Ba Ba17 1 0.25 0.08 0.71 1.0\n Ba Ba18 1 0.75 0.42 0.21 1.0\n Ba Ba19 1 0.25 0.58 0.79 1.0\n Ba Ba20 1 0.25 0.75 0.04 1.0\n Ba Ba21 1 0.75 0.25 0.96 1.0\n Ba Ba22 1 0.25 0.25 0.46 1.0\n Ba Ba23 1 0.75 0.75 0.54 1.0\n Mn Mn0 1 0.25 0.63 0.36 1.0\n Mn Mn1 1 0.75 0.37 0.64 1.0\n Mn Mn2 1 0.75 0.87 0.86 1.0\n Mn Mn3 1 0.25 0.13 0.14 1.0\n Te Te4 1 0.25 0.5 0.6 1.0\n Te Te5 1 0.25 0.18 0.28 1.0\n Te Te6 1 0.75 0.32 0.78 1.0\n Te Te7 1 0.75 0.82 0.72 1.0\n Te Te8 1 0.75 0.62 0.93 1.0\n Te Te9 1 0.25 0.38 0.07 1.0\n Te Te10 1 0.75 0.12 0.57 1.0\n Te Te11 1 0.25 0.88 0.43 1.0\n Te Te12 1 0.75 0.0 0.1 1.0\n Te Te13 1 0.25 1.0 0.9 1.0\n Te Te14 1 0.25 0.68 0.22 1.0\n Te Te15 1 0.75 0.5 0.4 1.0\n", + "zmatrix": "Ba\nBa 1 11.8\nBa 1 5.1 2 62\nBa 2 5.1 1 62 3 180\nBa 3 5.2 1 65 4 136\nBa 4 5.2 2 65 3 -136\nBa 2 5.1 3 13 4 90\nBa 1 5.1 4 13 7 -103\nMn 1 4.0 7 19 8 -105\nMn 2 4.0 8 19 7 105\nMn 4 4.0 8 81 6 80\nMn 3 4.0 7 81 5 -80\nTe 10 2.8 8 59 4 57\nTe 12 2.7 3 60 7 0\nTe 10 2.7 2 60 4 58\nTe 11 2.7 4 60 8 0\nTe 11 2.7 4 63 6 -8\nTe 12 2.7 3 63 5 8\nTe 10 2.7 7 54 2 66\nTe 9 2.7 8 54 1 -66\nTe 12 2.8 18 108 14 -116\nTe 11 2.8 17 108 16 116\nTe 9 2.7 1 60 3 -58\nTe 9 2.8 7 59 3 -57", + "mbid": "mb-log-kvrh-04630", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Te Te Te Te Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Te Te Te Te Te Te Te Te Te Te Te Te 4.79 9.82 19.12 90 90 90", + "crystal_text_llm": "4.8 9.8 19.1\n90 90 90\nBa\n0.75 0.92 0.29\nBa\n0.25 0.08 0.71\nBa\n0.75 0.42 0.21\nBa\n0.25 0.58 0.79\nBa\n0.25 0.75 0.04\nBa\n0.75 0.25 0.96\nBa\n0.25 0.25 0.46\nBa\n0.75 0.75 0.54\nMn\n0.25 0.63 0.36\nMn\n0.75 0.37 0.64\nMn\n0.75 0.87 0.86\nMn\n0.25 0.13 0.14\nTe\n0.25 0.50 0.60\nTe\n0.25 0.18 0.28\nTe\n0.75 0.32 0.78\nTe\n0.75 0.82 0.72\nTe\n0.75 0.62 0.93\nTe\n0.25 0.38 0.07\nTe\n0.75 0.12 0.57\nTe\n0.25 0.88 0.43\nTe\n0.75 0.00 0.10\nTe\n0.25 1.00 0.90\nTe\n0.25 0.68 0.22\nTe\n0.75 0.50 0.40", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn Mn Mn Te Te Te Te Te Te Te Te Te Te Te Te 0 22 o o o 0 22 + o o 0 19 o o o 0 19 + o o 0 8 o o o 0 8 + o o 0 13 o + o 0 13 + + o 0 20 o + o 1 15 - - o 1 15 o - o 1 18 - o o 1 18 o o o 1 9 - o o 1 9 o o o 1 14 - o o 1 14 o o o 1 21 o - o 2 17 o o o 2 17 + o o 2 11 o o o 2 11 + o o 2 13 o o o 2 13 + o o 2 22 o o o 2 22 + o o 2 23 o o o 3 14 - o o 3 14 o o o 3 15 - o o 3 15 o o o 3 16 - o o 3 16 o o o 3 10 - o o 3 10 o o o 3 12 o o o 4 16 - o - 4 16 o o - 4 20 - + o 4 20 o + o 4 22 o o o 4 17 o o o 4 21 o o - 4 11 o + o 5 21 o - o 5 21 + - o 5 17 o o + 5 17 + o + 5 10 o - o 5 20 o o + 5 16 o o o 5 14 o o o 6 18 - o o 6 18 o o o 6 23 - o o 6 23 o o o 6 13 o o o 6 19 o - o 6 8 o o o 6 12 o o o 7 12 o o o 7 12 + o o 7 19 o o o 7 19 + o o 7 23 o o o 7 9 o o o 7 18 o + o 7 15 o o o 8 23 - o o 8 23 o o o 8 22 o o o 8 19 o o o 9 12 o o o 9 12 + o o 9 18 o o o 9 14 o o o 10 21 o o o 10 21 + o o 10 15 o o o 10 16 o o o 11 20 - o o 11 20 o o o 11 17 o o o 11 13 o o o " + }, + { + "local_env": "R-3m\nMn (1a) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (2c) Cl[Mn].[Mn].[Mn]", + "composition": "Cl2Mn", + "cif_symmetrized": "data_MnCl2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 19.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MnCl2\n_chemical_formula_sum 'Mn3 Cl6'\n_cell_volume 234.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.0 0.0 1.0\n Cl Cl1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_MnCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.88\n_cell_length_b 6.88\n_cell_length_c 6.88\n_cell_angle_alpha 31.35\n_cell_angle_beta 31.35\n_cell_angle_gamma 31.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCl2\n_chemical_formula_sum 'Mn1 Cl2'\n_cell_volume 78.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.74 0.74 0.74 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Mn\nCl 1 14.5\nCl 1 5.2 2 0", + "mbid": "mb-log-kvrh-04640", + "atom_sequences": "Mn Cl Cl", + "atom_sequences_plusplus": "Mn Cl Cl 6.88 6.88 6.88 31 31 31", + "crystal_text_llm": "6.9 6.9 6.9\n31 31 31\nMn\n0.00 0.00 0.00\nCl\n0.74 0.74 0.74\nCl\n0.26 0.26 0.26", + "slices": "Mn Cl Cl 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "Cmcm\nNi (2c) [Ce]123[Ce]456[Ce]783[Ni]39%105[Ce]5%111[Ce]123[Ni]2%10%11[Ce]345[Ni]679[Ce]8123\nCe (2c) [Ce]12[Ce]3[Ni]42[Ce]2[Ce]4[Ni]4[Ni]5[Ni]1[Ce]1645[Ni]3[Ni]1[Ni]26", + "composition": "Ce2Ni2", + "cif_symmetrized": "data_CeNi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.6\n_cell_length_b 10.72\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CeNi\n_chemical_formula_sum 'Ce4 Ni4'\n_cell_volume 163.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.14 0.25 1.0\n Ni Ni1 4 0.0 0.42 0.25 1.0\n", + "cif_p1": "data_CeNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 4.23\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeNi\n_chemical_formula_sum 'Ce2 Ni2'\n_cell_volume 81.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce2 1 0.14 0.75 0.27 1.0\n Ce Ce3 1 0.86 0.25 0.73 1.0\n Ni Ni0 1 0.42 0.75 0.84 1.0\n Ni Ni1 1 0.58 0.25 0.16 1.0\n", + "zmatrix": "Ce\nCe 1 3.7\nNi 2 2.8 1 53\nNi 1 2.8 2 53 3 -180", + "mbid": "mb-log-kvrh-04643", + "atom_sequences": "Ce Ce Ni Ni", + "atom_sequences_plusplus": "Ce Ce Ni Ni 3.6 4.23 5.65 90 108 90", + "crystal_text_llm": "3.6 4.2 5.7\n90 108 90\nCe\n0.14 0.75 0.27\nCe\n0.86 0.25 0.73\nNi\n0.42 0.75 0.84\nNi\n0.58 0.25 0.16", + "slices": "Ce Ce Ni Ni 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o - 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 o o + 2 3 o + + " + }, + { + "local_env": "I4/mmm\nLa (1a) [La][B@]12[La][B@@]34[Co@@]56[Co@]73[B@]38[La]9%104[B@@]4%11[Co@@]%121[Co@]12[B@@]29[Co@@]91[Co@]4%12[B@@]19[La@@]3%11[B@@]34[La@@]21[B@@]5%10[Co@]63[Co@]784\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34", + "composition": "B2Co2La", + "cif_symmetrized": "data_La(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 10.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural La(CoB)2\n_chemical_formula_sum 'La2 Co4 B4'\n_cell_volume 132.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_La(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 5.72\n_cell_angle_alpha 108.35\n_cell_angle_beta 108.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(CoB)2\n_chemical_formula_sum 'La1 Co2 B2'\n_cell_volume 66.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n B B0 1 0.67 0.67 0.33 1.0\n B B1 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "La\nCo 1 3.1\nCo 2 2.5 1 66\nB 3 2.0 2 50 1 83\nB 2 2.0 3 50 4 180", + "mbid": "mb-log-kvrh-04646", + "atom_sequences": "La Co Co B B", + "atom_sequences_plusplus": "La Co Co B B 3.6 3.6 5.72 108 108 90", + "crystal_text_llm": "3.6 3.6 5.7\n108 108 89\nLa\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.67 0.67 0.33\nB\n0.33 0.33 0.67", + "slices": "La Co Co B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3/mmc\nEu (2a) [Au]1=[As][Au]2[As]([Au]=[As]1)[Eu]1342[Au]2[As]4[Au][As]3[Au]1[As]2\nAs (2c) [Eu]12[Eu]3[Au]451[Eu]1[Eu]4[Au]461[As]5[Au]123[Eu]4[Eu]61\nAu (2d) [Eu][Eu]1[As]2[Au]341([Eu]2[Eu]3)[As]1[Eu]2[As]4[Eu]12", + "composition": "As2Au2Eu2", + "cif_symmetrized": "data_EuAsAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural EuAsAu\n_chemical_formula_sum 'Eu2 As2 Au2'\n_cell_volume 145.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n Au Au2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_EuAsAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAsAu\n_chemical_formula_sum 'Eu2 As2 Au2'\n_cell_volume 145.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu2 1 0.0 0.0 0.5 1.0\n Eu Eu3 1 0.0 0.0 0.0 1.0\n As As0 1 0.67 0.33 0.75 1.0\n As As1 1 0.33 0.67 0.25 1.0\n Au Au4 1 0.33 0.67 0.75 1.0\n Au Au5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Eu\nEu 1 4.1\nAs 1 3.3 2 128\nAs 1 3.3 2 52 3 60\nAu 3 2.6 1 67 4 67\nAu 4 2.6 1 67 2 -70", + "mbid": "mb-log-kvrh-04647", + "atom_sequences": "Eu Eu As As Au Au", + "atom_sequences_plusplus": "Eu Eu As As Au Au 4.51 4.51 8.25 90 90 120", + "crystal_text_llm": "4.5 4.5 8.3\n90 90 120\nEu\n0.00 0.00 0.50\nEu\n0.00 0.00 0.00\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25\nAu\n0.33 0.67 0.75\nAu\n0.67 0.33 0.25", + "slices": "Eu Eu As As Au Au 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - - - 1 4 o - - 1 4 o o - 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sm]345[Sm]671[Sm@@]15[Sm@]58[Sm@]94[Sm]423[Sm@@]26[Sm@@]37[Sm@@]18[Sm@]13[Sm@]42[Sm@@]591\nSm (3c) [Sm]1[Sm]2[In]3[Sm@@]45[Sm]673[In]3[Sm]891[Sm]2[In]4[Sm]125[In]8[Sm]732[Sm@]691", + "composition": "InSm3", + "cif_symmetrized": "data_Sm3In\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sm3In\n_chemical_formula_sum 'Sm3 In1'\n_cell_volume 120.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sm3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3In\n_chemical_formula_sum 'Sm3 In1'\n_cell_volume 120.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.0 0.5 0.5 1.0\n Sm Sm2 1 0.5 0.5 0.0 1.0\n Sm Sm3 1 0.5 0.0 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 3.5\nSm 1 3.5 2 60\nIn 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-04651", + "atom_sequences": "Sm Sm Sm In", + "atom_sequences_plusplus": "Sm Sm Sm In 4.94 4.94 4.94 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nSm\n0.00 0.50 0.50\nSm\n0.50 0.50 0.00\nSm\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00", + "slices": "Sm Sm Sm In 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "I4/mmm\nDy (1a) [B]1[Co@]23[Co@]41B1[Co@]54[Co@]43B2[Dy]231(B54)B1[Co@]45[Co@]61B3[Co@]16B2[Co@]41[B]5\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34", + "composition": "B2Co2Dy", + "cif_symmetrized": "data_Dy(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 9.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(CoB)2\n_chemical_formula_sum 'Dy2 Co4 B4'\n_cell_volume 118.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Dy(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 5.32\n_cell_angle_alpha 109.48\n_cell_angle_beta 109.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(CoB)2\n_chemical_formula_sum 'Dy1 Co2 B2'\n_cell_volume 59.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n B B0 1 0.65 0.65 0.3 1.0\n B B1 1 0.35 0.35 0.7 1.0\n", + "zmatrix": "Dy\nCo 1 2.9\nCo 2 2.5 1 65\nB 2 2.0 3 51 1 -82\nB 3 2.0 2 51 4 -180", + "mbid": "mb-log-kvrh-04672", + "atom_sequences": "Dy Co Co B B", + "atom_sequences_plusplus": "Dy Co Co B B 3.55 3.55 5.32 109 109 90", + "crystal_text_llm": "3.6 3.6 5.3\n109 109 90\nDy\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.65 0.65 0.30\nB\n0.35 0.35 0.70", + "slices": "Dy Co Co B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "I4/mmm\nCl (2e) Cl[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (2e) Cl[Hg][Hg].[Cl].[Cl].[Cl].[Cl]", + "composition": "Cl2Hg2", + "cif_symmetrized": "data_HgCl\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 11.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HgCl\n_chemical_formula_sum 'Hg4 Cl4'\n_cell_volume 250.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 4 0.0 0.0 0.12 1.0\n Cl Cl1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_HgCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 6.5\n_cell_angle_alpha 111.43\n_cell_angle_beta 111.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgCl\n_chemical_formula_sum 'Hg2 Cl2'\n_cell_volume 125.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg2 1 0.88 0.88 0.77 1.0\n Hg Hg3 1 0.12 0.12 0.23 1.0\n Cl Cl0 1 0.66 0.66 0.33 1.0\n Cl Cl1 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Hg\nHg 1 4.5\nCl 1 2.4 2 49\nCl 2 2.4 1 49 3 180", + "mbid": "mb-log-kvrh-04676", + "atom_sequences": "Hg Hg Cl Cl", + "atom_sequences_plusplus": "Hg Hg Cl Cl 4.75 4.75 6.5 111 111 90", + "crystal_text_llm": "4.7 4.7 6.5\n111 111 90\nHg\n0.88 0.88 0.77\nHg\n0.12 0.12 0.23\nCl\n0.66 0.66 0.33\nCl\n0.34 0.34 0.67", + "slices": "Hg Hg Cl Cl 0 2 o o o 0 1 + + + 1 3 o o o " + }, + { + "local_env": "P6/mmm\nGd (1a) [Ga]1=[Ga][Ga]2[Gd@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Gd@]45[Gd@]63[Gd]378[Ga]1[Gd]47([Ga]23)[Gd]5[Gd]68", + "composition": "Ga2Gd", + "cif_symmetrized": "data_GdGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural GdGa2\n_chemical_formula_sum 'Gd1 Ga2'\n_cell_volume 65.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_GdGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdGa2\n_chemical_formula_sum 'Gd1 Ga2'\n_cell_volume 65.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.67 0.33 0.5 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Gd\nGa 1 3.2\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-04678", + "atom_sequences": "Gd Ga Ga", + "atom_sequences_plusplus": "Gd Ga Ga 4.25 4.25 4.18 90 90 120", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 120\nGd\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", + "slices": "Gd Ga Ga 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P6_3/mmc\nW (2c) [Rh]1234[Rh]567[Rh]891[W]1%1045[Rh]45%11[Rh@@]%122[Rh@@]34[Rh@]27[Rh@]36[Rh@]48[Rh@]9%12[Rh]154[Rh]%10%1123\nRh (6h) [Rh]1234[Rh]567[Rh]89%101[W]125[Rh@@]25[W@]%117[Rh@@]76[Rh@]63[W@@]34[Rh]496[Rh]8%117[W]%1024[Rh@@]153", + "composition": "Rh6W2", + "cif_symmetrized": "data_Rh3W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Rh3W\n_chemical_formula_sum 'Rh6 W2'\n_cell_volume 116.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 6 0.17 0.83 0.75 1.0\n W W1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Rh3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh3W\n_chemical_formula_sum 'Rh6 W2'\n_cell_volume 116.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.83 0.67 0.25 1.0\n Rh Rh1 1 0.17 0.83 0.75 1.0\n Rh Rh2 1 0.67 0.83 0.75 1.0\n Rh Rh3 1 0.33 0.17 0.25 1.0\n Rh Rh4 1 0.83 0.17 0.25 1.0\n Rh Rh5 1 0.17 0.33 0.75 1.0\n W W6 1 0.33 0.67 0.25 1.0\n W W7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Rh\nRh 1 4.8\nRh 1 2.7 2 30\nRh 1 2.8 3 90 2 -54\nRh 1 2.8 4 60 3 126\nRh 4 2.7 3 45 2 -44\nW 6 2.7 3 59 2 70\nW 4 2.7 1 59 5 70", + "mbid": "mb-log-kvrh-04679", + "atom_sequences": "Rh Rh Rh Rh Rh Rh W W", + "atom_sequences_plusplus": "Rh Rh Rh Rh Rh Rh W W 5.52 5.52 4.39 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 120\nRh\n0.83 0.67 0.25\nRh\n0.17 0.83 0.75\nRh\n0.67 0.83 0.75\nRh\n0.33 0.17 0.25\nRh\n0.83 0.17 0.25\nRh\n0.17 0.33 0.75\nW\n0.33 0.67 0.25\nW\n0.67 0.33 0.75", + "slices": "Rh Rh Rh Rh Rh Rh W W 0 3 o o o 0 3 + + o 0 2 o o - 0 2 o o o 0 4 o + o 0 4 o o o 0 6 o o o 0 6 + o o 0 7 o o - 0 7 o o o 0 1 + o - 0 1 + o o 1 7 - o o 1 7 o + o 1 5 o + o 1 5 o o o 1 2 - o o 1 2 o o o 1 6 o o o 1 6 o o + 1 3 o + o 1 3 o + + 2 6 o o o 2 6 o o + 2 5 o o o 2 5 + + o 2 7 o + o 2 7 o o o 2 4 o + o 2 4 o + + 3 5 o o - 3 5 o o o 3 6 o o o 3 6 o - o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 6 o - o 4 6 + o o 4 7 o o - 4 7 o o o 4 5 + o - 4 5 + o o 5 7 - o o 5 7 o o o 5 6 o o o 5 6 o o + " + }, + { + "local_env": "P4_2/mnm\nCa (2a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (4f) Cl[Ca].[Ca].[Ca]", + "composition": "Ca2Cl4", + "cif_symmetrized": "data_CaCl2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 6.44\n_cell_length_b 6.44\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural CaCl2\n_chemical_formula_sum 'Ca2 Cl4'\n_cell_volume 175.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Cl Cl1 4 0.2 0.8 0.5 1.0\n", + "cif_p1": "data_CaCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 6.44\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCl2\n_chemical_formula_sum 'Ca2 Cl4'\n_cell_volume 175.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.5 0.5 0.5 1.0\n Ca Ca5 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.0 0.7 0.7 1.0\n Cl Cl1 1 0.5 0.8 0.2 1.0\n Cl Cl2 1 0.0 0.3 0.3 1.0\n Cl Cl3 1 0.5 0.2 0.8 1.0\n", + "zmatrix": "Ca\nCa 1 5.0\nCl 1 2.8 2 105\nCl 1 2.8 3 90 2 90\nCl 1 2.8 2 25 3 0\nCl 1 2.8 5 90 3 90", + "mbid": "mb-log-kvrh-04682", + "atom_sequences": "Ca Ca Cl Cl Cl Cl", + "atom_sequences_plusplus": "Ca Ca Cl Cl Cl Cl 4.22 6.44 6.44 90 90 90", + "crystal_text_llm": "4.2 6.4 6.4\n90 90 90\nCa\n0.50 0.50 0.50\nCa\n0.00 0.00 0.00\nCl\n0.00 0.70 0.70\nCl\n0.50 0.80 0.20\nCl\n0.00 0.30 0.30\nCl\n0.50 0.20 0.80", + "slices": "Ca Ca Cl Cl Cl Cl 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 o - - 1 4 o o o " + }, + { + "local_env": "I-4\nP (1a) [O]P(=O)([O])[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[P]", + "composition": "BO4P", + "cif_symmetrized": "data_BPO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural BPO4\n_chemical_formula_sum 'B2 P2 O8'\n_cell_volume 132.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.0 0.5 0.75 1.0\n P P1 2 0.0 0.0 0.0 1.0\n O O2 8 0.13 0.26 0.87 1.0\n", + "cif_p1": "data_BPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.6\n_cell_angle_alpha 118.9\n_cell_angle_beta 118.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPO4\n_chemical_formula_sum 'B1 P1 O4'\n_cell_volume 66.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.75 0.5 1.0\n P P5 1 0.0 0.0 0.0 1.0\n O O1 1 0.13 0.74 0.75 1.0\n O O2 1 0.26 0.39 0.25 1.0\n O O3 1 0.61 0.0 0.75 1.0\n O O4 1 1.0 0.87 0.25 1.0\n", + "zmatrix": "B\nP 1 2.8\nO 1 1.5 2 91\nO 1 1.5 2 23 3 138\nO 2 3.2 4 80 3 -81\nO 4 3.9 1 86 2 162", + "mbid": "mb-log-kvrh-04687", + "atom_sequences": "B P O O O O", + "atom_sequences_plusplus": "B P O O O O 4.44 4.44 4.6 118 118 90", + "crystal_text_llm": "4.4 4.4 4.6\n118 118 89\nB\n0.25 0.75 0.50\nP\n0.00 0.00 0.00\nO\n0.13 0.74 0.75\nO\n0.26 0.39 0.25\nO\n0.61 0.00 0.75\nO\n1.00 0.87 0.25", + "slices": "B P O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o " + }, + { + "local_env": "Pnnm\nS (4g) [In][S]([In])[In].[S]\nIn (4g) [S][In]([S])[S].[In]", + "composition": "In4S4", + "cif_symmetrized": "data_InS\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.75\n_cell_length_b 10.73\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural InS\n_chemical_formula_sum 'In4 S4'\n_cell_volume 204.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.13 0.12 0.0 1.0\n S S1 4 0.04 0.65 0.0 1.0\n", + "cif_p1": "data_InS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.75\n_cell_length_c 10.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InS\n_chemical_formula_sum 'In4 S4'\n_cell_volume 204.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In4 1 0.5 0.37 0.62 1.0\n In In5 1 0.5 0.63 0.38 1.0\n In In6 1 0.0 0.87 0.88 1.0\n In In7 1 0.0 0.13 0.12 1.0\n S S0 1 0.5 0.54 0.85 1.0\n S S1 1 0.5 0.46 0.15 1.0\n S S2 1 0.0 0.04 0.65 1.0\n S S3 1 0.0 0.96 0.35 1.0\n", + "zmatrix": "In\nIn 1 2.8\nIn 1 4.2 2 111\nIn 2 4.2 1 111 3 -118\nS 1 2.5 3 36 2 143\nS 2 2.5 4 36 1 143\nS 1 2.6 5 93 2 -129\nS 2 2.6 6 93 1 -129", + "mbid": "mb-log-kvrh-04702", + "atom_sequences": "In In In In S S S S", + "atom_sequences_plusplus": "In In In In S S S S 4.01 4.75 10.73 90 90 90", + "crystal_text_llm": "4.0 4.8 10.7\n90 90 90\nIn\n0.50 0.37 0.62\nIn\n0.50 0.63 0.38\nIn\n0.00 0.87 0.88\nIn\n0.00 0.13 0.12\nS\n0.50 0.54 0.85\nS\n0.50 0.46 0.15\nS\n0.00 0.04 0.65\nS\n0.00 0.96 0.35", + "slices": "In In In In S S S S 0 6 o o o 0 6 + o o 0 1 o o o 0 4 o o o 1 7 o o o 1 7 + o o 1 5 o o o 2 4 - o o 2 4 o o o 2 6 o + o 2 3 o + + 3 5 - o o 3 5 o o o 3 7 o - o " + }, + { + "local_env": "I4_1/amd\nLu (2a) [O][Lu]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li][Lu]O[Li].[Li][Lu][Lu]", + "composition": "Li2Lu2O4", + "cif_symmetrized": "data_LiLuO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiLuO2\n_chemical_formula_sum 'Li4 Lu4 O8'\n_cell_volume 191.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Lu Lu1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_LiLuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.91\n_cell_length_c 4.35\n_cell_angle_alpha 68.4\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLuO2\n_chemical_formula_sum 'Li2 Lu2 O4'\n_cell_volume 95.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.25 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Lu Lu2 1 0.0 0.0 0.0 1.0\n Lu Lu3 1 0.75 0.5 0.75 1.0\n O O4 1 0.78 0.55 0.22 1.0\n O O5 1 0.22 0.45 0.78 1.0\n O O6 1 0.53 0.05 0.97 1.0\n O O7 1 0.97 0.95 0.53 1.0\n", + "zmatrix": "Li\nLi 1 3.3\nLu 2 3.1 1 62\nLu 1 3.1 2 62 3 180\nO 1 2.2 4 45 2 -69\nO 1 2.2 4 45 5 180\nO 2 2.2 4 42 6 -85\nO 4 2.2 5 83 6 -97", + "mbid": "mb-log-kvrh-04703", + "atom_sequences": "Li Li Lu Lu O O O O", + "atom_sequences_plusplus": "Li Li Lu Lu O O O O 4.35 5.91 4.35 68 90 111", + "crystal_text_llm": "4.4 5.9 4.4\n68 90 111\nLi\n0.25 0.50 0.25\nLi\n0.50 0.00 0.50\nLu\n0.00 0.00 0.00\nLu\n0.75 0.50 0.75\nO\n0.78 0.55 0.22\nO\n0.22 0.45 0.78\nO\n0.53 0.05 0.97\nO\n0.97 0.95 0.53", + "slices": "Li Li Lu Lu O O O O 0 4 - o o 0 4 o o o 0 5 o o - 0 5 o o o 1 7 - - o 1 7 o - o 1 6 o o - 1 6 o o o 2 4 - - o 2 6 - o - 2 6 o o - 2 7 - - - 2 7 - - o 2 5 o o - 3 5 o o o 3 5 + o o 3 6 o o o 3 4 o o o 3 4 o o + 3 7 o o o " + }, + { + "local_env": "R-3m\nPb (1a) F[Pb](F)(F)F.[F].[F]\nBa (1b) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6h) F[Pb](F)F.F[Ba]F.[F]", + "composition": "BaF6Pb", + "cif_symmetrized": "data_BaPbF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.74\n_cell_length_b 7.74\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural BaPbF6\n_chemical_formula_sum 'Ba3 Pb3 F18'\n_cell_volume 400.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.5 1.0\n Pb Pb1 3 0.0 0.0 0.0 1.0\n F F2 18 0.09 0.55 0.84 1.0\n", + "cif_p1": "data_BaPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 97.24\n_cell_angle_beta 97.24\n_cell_angle_gamma 97.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPbF6\n_chemical_formula_sum 'Ba1 Pb1 F6'\n_cell_volume 133.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.5 0.5 0.5 1.0\n Pb Pb7 1 0.0 0.0 0.0 1.0\n F F0 1 0.71 0.71 0.07 1.0\n F F1 1 0.71 0.07 0.71 1.0\n F F2 1 0.29 0.93 0.29 1.0\n F F3 1 0.29 0.29 0.93 1.0\n F F4 1 0.93 0.29 0.29 1.0\n F F5 1 0.07 0.71 0.71 1.0\n", + "zmatrix": "Ba\nPb 1 3.9\nF 1 2.8 2 89\nF 1 2.8 2 89 3 -120\nF 1 2.8 3 60 2 -92\nF 1 2.8 4 60 2 92\nF 1 2.8 3 60 4 4\nF 1 2.8 6 60 5 -4", + "mbid": "mb-log-kvrh-04710", + "atom_sequences": "Ba Pb F F F F F F", + "atom_sequences_plusplus": "Ba Pb F F F F F F 5.16 5.16 5.16 97 97 97", + "crystal_text_llm": "5.2 5.2 5.2\n97 97 97\nBa\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nF\n0.71 0.71 0.07\nF\n0.71 0.07 0.71\nF\n0.29 0.93 0.29\nF\n0.29 0.29 0.93\nF\n0.93 0.29 0.29\nF\n0.07 0.71 0.71", + "slices": "Ba Pb F F F F F F 0 5 o o - 0 5 o o o 0 4 o - o 0 4 o o o 0 6 - o o 0 6 o o o 0 7 o o o 0 7 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 3 - o - 1 6 - o o 1 7 o - - 1 4 o - o 1 5 o o - 2 5 o o - 2 3 o + - 2 4 o o o 2 6 o o o 2 7 + o - 3 4 o - o 3 5 o o o 3 7 + - o 3 6 o o o 4 7 o o o 4 5 o + - 4 6 - + o 5 7 o o o 5 6 - o + 6 7 + o o " + }, + { + "local_env": "Imm2\nSe (1a) [Cu][Se][Cu].[Ge].[Ge]\nGe (1b) [Se][Ge]([Se])([Se])[Se]\nSe (2d) [Cu][Se][Cu].[Cu].[Ge]\nCu (2d) [Se][Cu]([Se])([Se])[Se]", + "composition": "Cu2GeSe3", + "cif_symmetrized": "data_Cu2GeSe3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 4.04\n_cell_length_b 11.85\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Cu2GeSe3\n_chemical_formula_sum 'Cu4 Ge2 Se6'\n_cell_volume 267.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.17 0.26 1.0\n Ge Ge1 2 0.0 0.5 0.23 1.0\n Se Se2 4 0.0 0.33 1.0 1.0\n Se Se3 2 0.0 0.0 0.01 1.0\n", + "cif_p1": "data_Cu2GeSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 5.58\n_cell_length_c 6.85\n_cell_angle_alpha 114.01\n_cell_angle_beta 107.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2GeSe3\n_chemical_formula_sum 'Cu2 Ge1 Se3'\n_cell_volume 133.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.83 0.57 0.67 1.0\n Cu Cu1 1 0.17 0.9 0.33 1.0\n Ge Ge2 1 0.5 0.27 0.0 1.0\n Se Se3 1 0.67 0.67 0.34 1.0\n Se Se4 1 0.33 0.33 0.66 1.0\n Se Se5 1 0.0 0.99 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 4.0\nGe 2 3.9 1 61\nSe 2 2.4 3 37 1 35\nSe 1 2.4 4 109 2 54\nSe 2 2.4 4 109 3 -60", + "mbid": "mb-log-kvrh-04713", + "atom_sequences": "Cu Cu Ge Se Se Se", + "atom_sequences_plusplus": "Cu Cu Ge Se Se Se 4.04 5.58 6.85 114 107 90", + "crystal_text_llm": "4.0 5.6 6.9\n114 107 90\nCu\n0.83 0.57 0.67\nCu\n0.17 0.90 0.33\nGe\n0.50 0.27 0.00\nSe\n0.67 0.67 0.34\nSe\n0.33 0.33 0.66\nSe\n0.00 0.99 0.00", + "slices": "Cu Cu Ge Se Se Se 0 4 o o o 0 4 + o o 0 3 o o o 0 5 + o + 1 3 - o o 1 3 o o o 1 5 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 4 o o - 2 3 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Ho]1O[Ho]2O[Ho]O[Ho](O1)O2\nCl (2c) Cl[Ho](Cl)(Cl)Cl.Cl[Ho]1O[Ho]O[Ho]O[Ho]O1\nHo (2c) [O][Ho](Cl)(Cl)([O])([O])[O].[Cl].[Cl].[Cl]", + "composition": "Cl2Ho2O2", + "cif_symmetrized": "data_HoClO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HoClO\n_chemical_formula_sum 'Ho2 Cl2 O2'\n_cell_volume 101.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.5 0.83 1.0\n Cl Cl1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HoClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoClO\n_chemical_formula_sum 'Ho2 Cl2 O2'\n_cell_volume 101.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.75 0.75 0.83 1.0\n Ho Ho5 1 0.25 0.25 0.17 1.0\n Cl Cl2 1 0.25 0.25 0.63 1.0\n Cl Cl3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 5.3\nCl 1 3.1 2 32\nCl 2 3.1 1 32 3 -180\nO 2 2.2 4 71 3 -140\nO 2 2.2 5 76 4 75", + "mbid": "mb-log-kvrh-04722", + "atom_sequences": "Ho Ho Cl Cl O O", + "atom_sequences_plusplus": "Ho Ho Cl Cl O O 3.89 3.89 6.72 90 90 90", + "crystal_text_llm": "3.9 3.9 6.7\n90 90 90\nHo\n0.75 0.75 0.83\nHo\n0.25 0.25 0.17\nCl\n0.25 0.25 0.63\nCl\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Ho Ho Cl Cl O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnnm\nNi (2a) [As][Ni]([As])([As])([As])([As])[As]\nAs (4g) [Ni][As]([Ni])[Ni].[As]", + "composition": "As4Ni2", + "cif_symmetrized": "data_NiAs2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.75\n_cell_length_b 5.83\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural NiAs2\n_chemical_formula_sum 'Ni2 As4'\n_cell_volume 99.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n As As1 4 0.21 0.37 0.0 1.0\n", + "cif_p1": "data_NiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 4.75\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAs2\n_chemical_formula_sum 'Ni2 As4'\n_cell_volume 99.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n As As2 1 0.5 0.71 0.13 1.0\n As As3 1 0.5 0.29 0.87 1.0\n As As4 1 0.0 0.79 0.63 1.0\n As As5 1 0.0 0.21 0.37 1.0\n", + "zmatrix": "Ni\nNi 1 4.2\nAs 1 2.4 2 67\nAs 1 2.4 3 180 2 118\nAs 1 2.4 4 87 3 -139\nAs 2 2.4 1 29 5 -46", + "mbid": "mb-log-kvrh-04724", + "atom_sequences": "Ni Ni As As As As", + "atom_sequences_plusplus": "Ni Ni As As As As 3.6 4.75 5.83 90 90 90", + "crystal_text_llm": "3.6 4.8 5.8\n90 90 90\nNi\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nAs\n0.50 0.71 0.13\nAs\n0.50 0.29 0.87\nAs\n0.00 0.79 0.63\nAs\n0.00 0.21 0.37", + "slices": "Ni Ni As As As As 0 5 o o o 0 5 + o o 0 4 o o o 0 4 + o o 0 3 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 o - - 1 5 o o o 2 3 o o - 4 5 o + o " + }, + { + "local_env": "P-31m\nNb (1a) F[Nb](F)(F)(F)(F)F\nHg (1b) [Hg]12[Hg]3[Hg]4562[Hg]1[Hg]5[Hg]6[Hg]34.[F].[F].[F].[F].[F].[F]\nHg (2d) [Hg]12[Hg]3[Hg]4562[Hg]1[Hg]5[Hg]6[Hg]34.[F].[F].[F].[F].[F].[F]\nF (6k) F[Nb](F)F", + "composition": "F6Hg3Nb", + "cif_symmetrized": "data_NbHg3F6\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural NbHg3F6\n_chemical_formula_sum 'Nb1 Hg3 F6'\n_cell_volume 185.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.0 0.0 0.5 1.0\n F F3 6 0.0 0.3 0.15 1.0\n", + "cif_p1": "data_NbHg3F6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbHg3F6\n_chemical_formula_sum 'Nb1 Hg3 F6'\n_cell_volume 185.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb3 1 0.0 0.0 0.0 1.0\n Hg Hg0 1 0.0 0.0 0.5 1.0\n Hg Hg1 1 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.67 0.33 0.5 1.0\n F F4 1 0.3 0.0 0.15 1.0\n F F5 1 0.0 0.3 0.15 1.0\n F F6 1 0.7 0.7 0.15 1.0\n F F7 1 0.0 0.7 0.85 1.0\n F F8 1 0.7 0.0 0.85 1.0\n F F9 1 0.3 0.3 0.85 1.0\n", + "zmatrix": "Nb\nHg 1 3.8\nHg 2 3.0 1 90\nHg 2 3.0 3 60 1 90\nF 1 1.9 2 53 4 30\nF 1 1.9 5 88 2 44\nF 6 3.2 5 65 3 55\nF 3 3.3 2 93 4 -125\nF 4 3.3 2 93 3 125\nF 2 3.1 9 45 8 -6", + "mbid": "mb-log-kvrh-04742", + "atom_sequences": "Nb Hg Hg Hg F F F F F F", + "atom_sequences_plusplus": "Nb Hg Hg Hg F F F F F F 5.28 5.28 7.69 90 90 120", + "crystal_text_llm": "5.3 5.3 7.7\n90 90 119\nNb\n0.00 0.00 0.00\nHg\n0.00 0.00 0.50\nHg\n0.33 0.67 0.50\nHg\n0.67 0.33 0.50\nF\n0.30 0.00 0.15\nF\n0.00 0.30 0.15\nF\n0.70 0.70 0.15\nF\n0.00 0.70 0.85\nF\n0.70 0.00 0.85\nF\n0.30 0.30 0.85", + "slices": "Nb Hg Hg Hg F F F F F F 0 6 - - o 0 8 - o - 0 5 o o o 0 7 o - - 0 9 o o - 0 4 o o o 1 6 - - o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 o o o 1 8 - o o 1 3 - o o 1 3 - - o 1 3 o o o 1 7 o - o 1 4 o o o 1 9 o o o 2 5 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o + o 2 7 o o o 2 9 o o o 2 6 o o o 2 8 o + o 3 4 o o o 3 9 o o o 3 6 o o o 3 5 + o o 3 8 o o o 3 7 + o o " + }, + { + "local_env": "P-1\nAu (1a) F[Au](F)(F)F\nCu (1g) F[Cu](F)(F)(F)(F)F\nF (1h) F[Cu].[Cu]\nF (2i) F[Au]F.F[Cu]\nF (2i) F[Cu].F[Au]", + "composition": "AuCuF5", + "cif_symmetrized": "data_CuAuF5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 3.79\n_cell_length_b 5.14\n_cell_length_c 5.55\n_cell_angle_alpha 90.59\n_cell_angle_beta 98.5\n_cell_angle_gamma 107.43\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural CuAuF5\n_chemical_formula_sum 'Cu1 Au1 F5'\n_cell_volume 101.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n F F2 2 0.12 0.85 0.32 1.0\n F F3 2 0.18 0.73 0.84 1.0\n F F4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CuAuF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.14\n_cell_length_c 5.55\n_cell_angle_alpha 90.59\n_cell_angle_beta 81.5\n_cell_angle_gamma 72.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAuF5\n_chemical_formula_sum 'Cu1 Au1 F5'\n_cell_volume 101.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu5 1 0.0 0.5 0.5 1.0\n Au Au6 1 0.0 0.0 0.0 1.0\n F F0 1 0.5 0.5 0.5 1.0\n F F1 1 0.88 0.85 0.32 1.0\n F F2 1 0.18 0.27 0.16 1.0\n F F3 1 0.82 0.73 0.84 1.0\n F F4 1 0.12 0.15 0.68 1.0\n", + "zmatrix": "Cu\nAu 1 3.8\nF 1 1.9 2 108\nF 3 2.7 1 132 2 101\nF 2 2.0 1 24 3 -30\nF 3 2.8 4 64 1 -123\nF 1 2.0 3 88 5 90", + "mbid": "mb-log-kvrh-04750", + "atom_sequences": "Cu Au F F F F F", + "atom_sequences_plusplus": "Cu Au F F F F F 3.79 5.14 5.55 90 81 72", + "crystal_text_llm": "3.8 5.1 5.5\n90 81 72\nCu\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nF\n0.50 0.50 0.50\nF\n0.88 0.85 0.32\nF\n0.18 0.27 0.16\nF\n0.82 0.73 0.84\nF\n0.12 0.15 0.68", + "slices": "Cu Au F F F F F 0 6 o o o 0 2 - o o 0 2 o o o 0 5 - o o 0 4 o o o 0 3 - o o 1 5 - - - 1 3 - - o 1 6 o o - 1 4 o o o " + }, + { + "local_env": "P-62m\nPt (1b) [In]12[Ho]34[In]5[Ho]61[In]1[Pt]7825[In]3[Ho]1([In]47)[In]68\nPt (2c) [In]12[Ho@@]34[Ho@@]51[Ho]167[Pt]89%102[Ho]24([Ho@]31[In]7%10)[Ho]568[In]92\nIn (3f) [Pt]12[In]3[Pt]4[Ho@]56[Ho@]71[Pt@]15[Ho]587[Ho@]72[Pt]235[Ho@@]47[Ho]6182\nHo (3g) [In]1[Pt]2[In][Pt]345[Ho]672([Pt]1[In]3)[In]([Pt]6[In]5)[Pt]7[In]4", + "composition": "Ho3In3Pt3", + "cif_symmetrized": "data_HoInPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoInPt\n_chemical_formula_sum 'Ho3 In3 Pt3'\n_cell_volume 196.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HoInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoInPt\n_chemical_formula_sum 'Ho3 In3 Pt3'\n_cell_volume 196.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.59 0.0 0.5 1.0\n Ho Ho4 1 0.41 0.41 0.5 1.0\n Ho Ho5 1 0.0 0.59 0.5 1.0\n In In0 1 0.74 0.74 0.0 1.0\n In In1 1 0.0 0.26 0.0 1.0\n In In2 1 0.26 0.0 0.0 1.0\n Pt Pt6 1 0.33 0.67 0.0 1.0\n Pt Pt7 1 0.67 0.33 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ho\nHo 1 4.0\nHo 2 4.0 1 156\nIn 2 3.2 1 100 3 -142\nIn 3 3.2 2 54 4 94\nIn 1 3.2 2 54 5 10\nPt 5 2.9 4 30 2 115\nPt 4 2.9 6 30 1 37\nPt 5 2.8 6 51 2 -75", + "mbid": "mb-log-kvrh-04756", + "atom_sequences": "Ho Ho Ho In In In Pt Pt Pt", + "atom_sequences_plusplus": "Ho Ho Ho In In In Pt Pt Pt 7.68 7.68 3.85 90 90 120", + "crystal_text_llm": "7.7 7.7 3.8\n90 90 119\nHo\n0.59 0.00 0.50\nHo\n0.41 0.41 0.50\nHo\n0.00 0.59 0.50\nIn\n0.74 0.74 0.00\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nPt\n0.33 0.67 0.00\nPt\n0.67 0.33 0.00\nPt\n0.00 0.00 0.50", + "slices": "Ho Ho Ho In In In Pt Pt Pt 0 6 o - o 0 6 o - + 0 7 o o o 0 7 o o + 0 5 o o o 0 5 o o + 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 8 + o o 1 4 o o o 1 4 o o + 1 8 o o o 1 6 o o o 1 6 o o + 1 7 o o o 1 7 o o + 1 5 o o o 1 5 o o + 1 3 o o o 1 3 o o + 2 7 - o o 2 7 - o + 2 3 - o o 2 3 - o + 2 8 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 6 o o o 2 6 o o + 3 6 o o o 3 7 o o o 3 8 + + - 3 8 + + o 3 5 + + o 3 4 + + o 4 7 - o o 4 8 o o - 4 8 o o o 4 5 o o o 4 6 o o o 5 8 o o - 5 8 o o o 5 6 o - o 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nY (2a) [In]12[Y]345[In]6[Y@]72[In]2[Y@@]81[Y@@]14[Y@@]45[Y@]57[Y@]76[In]3[Y@@]31[In]8[Y]245[In]73\nIn (2c) [Y]12[Y@]34[Y]567[Y@]82[Y]29%10[Y@]%111[Y]13([Y@]45[Y]([Y@@]2%111)[Y@@]689)[In]7%10\nY (2d) [Y]1[Y]2[In]1[Y]1345[In]2[Y]1[Y][In]3[Y]12[In]4[Y]2[In]51", + "composition": "In2Y4", + "cif_symmetrized": "data_Y2In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Y2In\n_chemical_formula_sum 'Y4 In2'\n_cell_volume 171.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Y Y1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Y2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2In\n_chemical_formula_sum 'Y4 In2'\n_cell_volume 171.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.0 0.0 0.5 1.0\n Y Y2 1 0.33 0.67 0.75 1.0\n Y Y3 1 0.67 0.33 0.25 1.0\n In In4 1 0.33 0.67 0.25 1.0\n In In5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Y\nY 1 3.4\nY 2 3.6 1 118\nY 2 3.6 1 62 3 -60\nIn 4 3.1 3 47 2 90\nIn 3 3.1 4 47 2 90", + "mbid": "mb-log-kvrh-04759", + "atom_sequences": "Y Y Y Y In In", + "atom_sequences_plusplus": "Y Y Y Y In In 5.41 5.41 6.77 90 90 120", + "crystal_text_llm": "5.4 5.4 6.8\n90 90 119\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nY\n0.33 0.67 0.75\nY\n0.67 0.33 0.25\nIn\n0.33 0.67 0.25\nIn\n0.67 0.33 0.75", + "slices": "Y Y Y Y In In 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "Fmmm\nPt (2f) [Ni]12[Pt@]34[Ge@@]52[Pt]2678[Ge@@]93[Pt@]35[Ni]9[Pt@]59[Ge@]%106[Pt@@]1([Ni@@]42%10)[Ge@]75[Ni@@]839\nPt (2g) [Ni]1234[Pt@]56[Ge@@]73[Ni]389[Ge@]%102[Pt@]21[Ni@@]15[Pt]5%1143[Ge@@]36[Pt@@]79[Ni@]4%11[Pt@]8%10[Ge@@]25[Pt@@]134\nNi (2h) [Pt]12[Pt]3[Pt]4[Ge@@]56[Pt@]72[Pt@]28[Pt]1[Ge@@]12[Pt@@]23[Ni]5781[Pt@@]462\nGe (2i) [Pt]12[Pt@]34[Ni]562[Ge@]27[Pt@]81[Pt]3[Ni]142[Pt@@]26[Pt]5[Pt@@]78[Pt]12", + "composition": "Ge2Ni2Pt4", + "cif_symmetrized": "data_NiGePt2\n_symmetry_space_group_name_H-M Fmmm\n_cell_length_a 7.42\n_cell_length_b 7.77\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 69\n_chemical_formula_structural NiGePt2\n_chemical_formula_sum 'Ni8 Ge8 Pt16'\n_cell_volume 456.41\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y, -z+1/2'\n 14 '-x+1/2, y, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, -z'\n 19 '-x+1/2, -y+1/2, z'\n 20 'x+1/2, y+1/2, -z'\n 21 'x+1/2, -y+1/2, -z'\n 22 '-x+1/2, y+1/2, z'\n 23 '-x+1/2, y+1/2, -z'\n 24 'x+1/2, -y+1/2, z'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, -z+1/2'\n 27 '-x, -y+1/2, z+1/2'\n 28 'x, y+1/2, -z+1/2'\n 29 'x, -y+1/2, -z+1/2'\n 30 '-x, y+1/2, z+1/2'\n 31 '-x, y+1/2, -z+1/2'\n 32 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 8 0.0 0.2 0.0 1.0\n Ge Ge1 8 0.0 0.0 0.23 1.0\n Pt Pt2 8 0.2 0.0 0.5 1.0\n Pt Pt3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_NiGePt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.42\n_cell_angle_alpha 118.19\n_cell_angle_beta 118.19\n_cell_angle_gamma 92.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiGePt2\n_chemical_formula_sum 'Ni2 Ge2 Pt4'\n_cell_volume 114.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.2 0.8 0.0 1.0\n Ni Ni1 1 0.8 0.2 0.0 1.0\n Ge Ge2 1 0.77 0.77 0.53 1.0\n Ge Ge3 1 0.23 0.23 0.47 1.0\n Pt Pt4 1 0.7 0.7 0.0 1.0\n Pt Pt5 1 0.75 0.25 0.5 1.0\n Pt Pt6 1 0.3 0.3 0.0 1.0\n Pt Pt7 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ni\nNi 1 4.6\nGe 2 3.1 1 42\nGe 3 3.7 2 87 1 87\nPt 3 2.6 2 56 1 -43\nPt 3 2.7 4 46 2 -42\nPt 3 2.6 1 56 2 -43\nPt 4 2.7 3 46 1 -42", + "mbid": "mb-log-kvrh-04764", + "atom_sequences": "Ni Ni Ge Ge Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ni Ni Ge Ge Pt Pt Pt Pt 5.37 5.37 5.42 118 118 92", + "crystal_text_llm": "5.4 5.4 5.4\n118 118 92\nNi\n0.20 0.80 0.00\nNi\n0.80 0.20 0.00\nGe\n0.77 0.77 0.53\nGe\n0.23 0.23 0.47\nPt\n0.70 0.70 0.00\nPt\n0.75 0.25 0.50\nPt\n0.30 0.30 0.00\nPt\n0.25 0.75 0.50", + "slices": "Ni Ni Ge Ge Pt Pt Pt Pt 0 5 - o - 0 5 o + o 0 2 - o - 0 4 - o o 0 4 o o o 0 6 o + o 0 6 o o o 0 3 o + o 0 7 o o - 0 7 o o o 1 7 o - - 1 7 + o o 1 5 o o - 1 5 o o o 1 4 o o o 1 4 o - o 1 6 o o o 1 6 + o o 1 2 o - - 1 3 + o o 2 6 o o o 2 6 + + + 2 4 o o o 2 4 o o + 2 7 o o o 2 7 + o o 2 5 o + o 2 5 o o o 3 4 - - o 3 4 o o + 3 7 o o o 3 7 o - o 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 6 o o o 4 7 o o - 4 7 + o o 4 5 o + o 4 5 o o - 5 6 o o o 5 6 + o + 6 7 o o o 6 7 o - - " + }, + { + "local_env": "I4/mmm\nBa (1a) [P][Ba][P][Ba][P][Ba][P].[P][Ba][P].[P][Ba][P]\nMn (2d) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nP (2e) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", + "composition": "BaMn2P2", + "cif_symmetrized": "data_Ba(MnP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 12.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(MnP)2\n_chemical_formula_sum 'Ba2 Mn4 P4'\n_cell_volume 187.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ba(MnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.98\n_cell_angle_alpha 105.87\n_cell_angle_beta 105.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnP)2\n_chemical_formula_sum 'Ba1 Mn2 P2'\n_cell_volume 93.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.25 0.75 0.5 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n P P0 1 0.65 0.65 0.31 1.0\n P P1 1 0.35 0.35 0.69 1.0\n", + "zmatrix": "Ba\nMn 1 3.7\nMn 2 2.7 1 69\nP 3 2.3 2 54 1 70\nP 2 2.3 3 54 4 180", + "mbid": "mb-log-kvrh-04766", + "atom_sequences": "Ba Mn Mn P P", + "atom_sequences_plusplus": "Ba Mn Mn P P 3.82 3.82 6.98 105 105 90", + "crystal_text_llm": "3.8 3.8 7.0\n105 105 90\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nP\n0.65 0.65 0.31\nP\n0.35 0.35 0.69", + "slices": "Ba Mn Mn P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nTi (4c) [Co@]123[Ti@]45[Si]673[Co@@]38[Ti]9%101[Si]1%112[Co]2%129[Si]93%10[Ti]3%1061[Si]165[Co]5%134[Ti@]78[Si]4%105[Ti]6%13([Co]%11231)[Co@@]%1294\nCo (4c) [Si]1234[Ti@]56[Ti]783[Ti]394[Co@@]41[Ti]1%106[Co]6%11%122[Si]251[Ti]15%12[Si]4%106[Co@]95[Si]73%11[Ti@@]821\nSi (4c) [Ti@@]123[Ti]456[Co]783[Ti@@]34[Co]495[Ti]5%101[Co]1%112[Si]6745[Co]83%11[Ti@]9%101", + "composition": "Co4Si4Ti4", + "cif_symmetrized": "data_TiCoSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.12\n_cell_length_b 3.7\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiCoSi\n_chemical_formula_sum 'Ti4 Co4 Si4'\n_cell_volume 156.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.02 0.25 0.81 1.0\n Co Co1 4 0.15 0.25 0.43 1.0\n Si Si2 4 0.23 0.75 0.61 1.0\n", + "cif_p1": "data_TiCoSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 6.12\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSi\n_chemical_formula_sum 'Ti4 Co4 Si4'\n_cell_volume 156.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.25 0.02 0.19 1.0\n Ti Ti5 1 0.75 0.48 0.69 1.0\n Ti Ti6 1 0.25 0.52 0.31 1.0\n Ti Ti7 1 0.75 0.98 0.81 1.0\n Co Co8 1 0.25 0.65 0.93 1.0\n Co Co9 1 0.75 0.35 0.07 1.0\n Co Co10 1 0.25 0.15 0.57 1.0\n Co Co11 1 0.75 0.85 0.43 1.0\n Si Si0 1 0.75 0.73 0.11 1.0\n Si Si1 1 0.25 0.77 0.61 1.0\n Si Si2 1 0.75 0.23 0.39 1.0\n Si Si3 1 0.25 0.27 0.89 1.0\n", + "zmatrix": "Ti\nTi 1 4.9\nTi 1 3.2 2 41\nTi 2 3.2 3 99 1 -180\nCo 2 2.7 4 59 3 -91\nCo 3 2.7 1 59 2 91\nCo 1 2.7 3 58 2 36\nCo 4 2.7 2 58 3 -36\nSi 6 2.3 8 31 3 110\nSi 8 2.3 5 28 2 124\nSi 7 2.3 6 28 3 -124\nSi 5 2.3 7 31 2 -110", + "mbid": "mb-log-kvrh-04767", + "atom_sequences": "Ti Ti Ti Ti Co Co Co Co Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Co Co Co Co Si Si Si Si 3.7 6.12 6.89 90 90 90", + "crystal_text_llm": "3.7 6.1 6.9\n90 90 90\nTi\n0.25 0.02 0.19\nTi\n0.75 0.48 0.69\nTi\n0.25 0.52 0.31\nTi\n0.75 0.98 0.81\nCo\n0.25 0.65 0.93\nCo\n0.75 0.35 0.07\nCo\n0.25 0.15 0.57\nCo\n0.75 0.85 0.43\nSi\n0.75 0.73 0.11\nSi\n0.25 0.77 0.61\nSi\n0.75 0.23 0.39\nSi\n0.25 0.27 0.89", + "slices": "Ti Ti Ti Ti Co Co Co Co Si Si Si Si 0 8 - - o 0 8 o - o 0 7 - - o 0 7 o - o 0 5 - o o 0 5 o o o 0 10 - o o 0 10 o o o 0 4 o - - 0 2 o - o 0 2 o o o 0 11 o o - 0 6 o o o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 9 + o o 1 4 o o o 1 4 + o o 1 10 o o o 1 5 o o + 1 3 o - o 1 3 o o o 1 7 o o o 2 5 - o o 2 5 o o o 2 10 - o o 2 10 o o o 2 8 - o o 2 8 o o o 2 7 - o o 2 7 o o o 2 6 o o o 2 4 o o - 2 9 o o o 3 9 o o o 3 9 + o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 11 o + o 3 11 + + o 3 7 o o o 3 8 o o + 3 5 o + + 4 5 - o + 4 5 o o + 4 8 - o + 4 8 o o + 4 11 o o o 4 9 o o o 5 11 o o - 5 11 + o - 5 10 o o o 5 8 o o o 6 7 - - o 6 7 o - o 6 10 - o o 6 10 o o o 6 9 o - o 6 11 o o o 7 9 o o o 7 9 + o o 7 8 o o o 7 10 o + o " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Fe]345[Fe@@]67[Fe@]83[Fe@]39[Fe]%10%111[Fe]1%122[Fe@@]4([Fe@]53%10)[Fe@]6%12[Fe@]27[Fe@]%111[Fe@]892\nFe (3c) [Fe]1[Fe@]23[Ga]4[Fe@@]56[Fe@]74[Ga]4[Fe@]81[Fe@@]12[Fe]2348[Ga]5[Fe@]36[Ga]1[Fe@]723", + "composition": "Fe3Ga", + "cif_symmetrized": "data_GaFe3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GaFe3\n_chemical_formula_sum 'Ga1 Fe3'\n_cell_volume 49.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_GaFe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFe3\n_chemical_formula_sum 'Ga1 Fe3'\n_cell_volume 49.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga3 1 0.0 0.0 0.0 1.0\n Fe Fe0 1 0.0 0.5 0.5 1.0\n Fe Fe1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ga\nFe 1 2.6\nFe 1 2.6 2 60\nFe 3 2.6 1 60 2 71", + "mbid": "mb-log-kvrh-04782", + "atom_sequences": "Ga Fe Fe Fe", + "atom_sequences_plusplus": "Ga Fe Fe Fe 3.66 3.66 3.66 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nGa\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50", + "slices": "Ga Fe Fe Fe 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P-3m1\nIn (1a) [In]12[Pd]345[Pd]6781[Pd]19%102[In]7[Pd]275([In]36)[In]4[Pd]342[In]9[Pd]%103([In]81)[In]74\nIn (2d) [In]1[Pd]2[In]3[Pd@@]45[In][Pd@]61[In][Pd]178[In]2[Pd]347([In]61)[In]58\nPd (2d) [In][Pd]1[In]2[Pd@]34[In][In]5[Pd]6782[In]1[Pd@@]([In]36)([In]47)[In]58", + "composition": "In3Pd2", + "cif_symmetrized": "data_In3Pd2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural In3Pd2\n_chemical_formula_sum 'In3 Pd2'\n_cell_volume 104.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.33 0.67 0.64 1.0\n In In1 1 0.0 0.0 0.0 1.0\n Pd Pd2 2 0.33 0.67 0.15 1.0\n", + "cif_p1": "data_In3Pd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.99\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In3Pd2\n_chemical_formula_sum 'In3 Pd2'\n_cell_volume 104.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.33 0.67 0.64 1.0\n In In2 1 0.67 0.33 0.36 1.0\n Pd Pd3 1 0.33 0.67 0.15 1.0\n Pd Pd4 1 0.67 0.33 0.85 1.0\n", + "zmatrix": "In\nIn 1 4.5\nIn 2 3.1 1 48\nPd 2 2.8 1 37 3 93\nPd 3 2.8 2 59 4 -180", + "mbid": "mb-log-kvrh-04793", + "atom_sequences": "In In In Pd Pd", + "atom_sequences_plusplus": "In In In Pd Pd 4.64 4.64 5.59 90 89 120", + "crystal_text_llm": "4.6 4.6 5.6\n90 89 120\nIn\n0.00 0.00 0.00\nIn\n0.33 0.67 0.64\nIn\n0.67 0.33 0.36\nPd\n0.33 0.67 0.15\nPd\n0.67 0.33 0.85", + "slices": "In In In Pd Pd 0 1 - - - 0 1 o o - 0 1 o - - 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 3 o o o 1 3 o o + 1 2 - o o 1 2 o + o 1 2 o o o 1 4 - o o 1 4 o + o 1 4 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o - 2 4 o o o 3 4 - o - 3 4 o + - 3 4 o o - " + }, + { + "local_env": "P4/nmm\nO (2a) Cl[Gd]1(Cl)O[Gd]O[Gd]2O[Gd](O1)(Cl)(Cl)O2\nCl (2c) Cl[Gd]1O[Gd](Cl)O[Gd](O[Gd](O1)Cl)Cl.Cl[Gd]\nGd (2c) [O][Gd](Cl)(Cl)([O])([O])[O].[Cl].[Cl].[Cl]", + "composition": "Cl2Gd2O2", + "cif_symmetrized": "data_GdClO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 6.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdClO\n_chemical_formula_sum 'Gd2 Cl2 O2'\n_cell_volume 106.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.83 1.0\n Cl Cl1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GdClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 6.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdClO\n_chemical_formula_sum 'Gd2 Cl2 O2'\n_cell_volume 106.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.83 1.0\n Gd Gd5 1 0.25 0.25 0.17 1.0\n Cl Cl2 1 0.25 0.25 0.63 1.0\n Cl Cl3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Gd\nGd 1 5.3\nCl 2 3.1 1 32\nCl 1 3.1 2 32 3 180\nO 2 2.3 4 71 3 -140\nO 2 2.3 5 75 4 74", + "mbid": "mb-log-kvrh-04794", + "atom_sequences": "Gd Gd Cl Cl O O", + "atom_sequences_plusplus": "Gd Gd Cl Cl O O 3.97 3.97 6.75 90 90 90", + "crystal_text_llm": "4.0 4.0 6.7\n90 90 90\nGd\n0.75 0.75 0.83\nGd\n0.25 0.25 0.17\nCl\n0.25 0.25 0.63\nCl\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Gd Gd Cl Cl O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P2_1\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nO (2a) [Al]O[Al]\nAl (2a) [O][Al]([O])([O])[O]\nAl (2a) [O][Al]([O])([O])[O]\nAl (2a) [O][Al]([O])([O])[O]\nAl (2a) [O][Al]([O])([O])[O]\nSr (2a) [O][Sr][O].[O].[O].[O].[O].[O]\nSr (2a) [O][Sr][O].[O].[O].[O].[O].[O]", + "composition": "Al8O16Sr4", + "cif_symmetrized": "data_SrAl2O4\n_symmetry_space_group_name_H-M P2_1\n_cell_length_a 5.21\n_cell_length_b 8.92\n_cell_length_c 8.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 4\n_chemical_formula_structural SrAl2O4\n_chemical_formula_sum 'Sr4 Al8 O16'\n_cell_volume 396.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.2 0.01 0.03 1.0\n Sr Sr1 2 0.25 0.0 0.49 1.0\n Al Al2 2 0.2 0.33 0.32 1.0\n Al Al3 2 0.22 0.33 0.71 1.0\n Al Al4 2 0.27 0.66 0.2 1.0\n Al Al5 2 0.28 0.67 0.81 1.0\n O O6 2 0.06 0.2 0.82 1.0\n O O7 2 0.09 0.83 0.8 1.0\n O O8 2 0.1 0.52 0.74 1.0\n O O9 2 0.12 0.29 0.51 1.0\n O O10 2 0.35 0.51 0.33 1.0\n O O11 2 0.36 0.62 0.01 1.0\n O O12 2 0.41 0.19 0.27 1.0\n O O13 2 0.44 0.83 0.26 1.0\n", + "cif_p1": "data_SrAl2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 8.55\n_cell_length_c 8.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 93.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAl2O4\n_chemical_formula_sum 'Sr4 Al8 O16'\n_cell_volume 396.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr24 1 0.8 0.97 0.49 1.0\n Sr Sr25 1 0.2 0.03 0.99 1.0\n Sr Sr26 1 0.75 0.51 0.5 1.0\n Sr Sr27 1 0.25 0.49 1.0 1.0\n Al Al16 1 0.2 0.32 0.67 1.0\n Al Al17 1 0.8 0.68 0.17 1.0\n Al Al18 1 0.78 0.29 0.17 1.0\n Al Al19 1 0.22 0.71 0.67 1.0\n Al Al20 1 0.27 0.2 0.34 1.0\n Al Al21 1 0.73 0.8 0.84 1.0\n Al Al22 1 0.28 0.81 0.33 1.0\n Al Al23 1 0.72 0.19 0.83 1.0\n O O0 1 0.36 0.01 0.38 1.0\n O O1 1 0.64 0.99 0.88 1.0\n O O2 1 0.12 0.51 0.71 1.0\n O O3 1 0.88 0.49 0.21 1.0\n O O4 1 0.09 0.8 0.17 1.0\n O O5 1 0.91 0.2 0.67 1.0\n O O6 1 0.06 0.82 0.8 1.0\n O O7 1 0.94 0.18 0.3 1.0\n O O8 1 0.1 0.74 0.48 1.0\n O O9 1 0.9 0.26 0.98 1.0\n O O10 1 0.65 0.67 0.99 1.0\n O O11 1 0.35 0.33 0.49 1.0\n O O12 1 0.44 0.26 0.17 1.0\n O O13 1 0.56 0.74 0.67 1.0\n O O14 1 0.59 0.73 0.31 1.0\n O O15 1 0.41 0.27 0.81 1.0\n", + "zmatrix": "Sr\nSr 1 9.6\nSr 1 3.9 2 32\nSr 2 3.9 3 51 1 -1\nAl 4 3.3 3 43 2 -45\nAl 3 3.3 1 63 5 122\nAl 6 3.3 3 64 5 -76\nAl 5 3.3 4 64 3 -56\nAl 7 3.1 5 31 3 -163\nAl 8 3.1 1 56 4 13\nAl 8 3.1 1 53 6 -44\nAl 2 3.3 5 55 4 -85\nO 9 1.8 7 96 5 -101\nO 10 1.8 1 81 8 -99\nO 8 1.8 5 21 4 -54\nO 7 1.8 6 21 3 -54\nO 11 1.8 6 95 8 -146\nO 12 1.8 3 50 5 134\nO 8 1.8 15 105 14 -70\nO 7 1.8 16 105 18 -29\nO 8 1.8 11 28 15 -61\nO 12 1.8 18 108 4 -91\nO 10 1.8 4 34 14 91\nO 5 1.8 9 27 3 7\nO 7 1.8 9 30 13 121\nO 8 1.8 10 30 3 -26\nO 11 1.8 6 22 3 23\nO 12 1.8 5 22 4 23", + "mbid": "mb-log-kvrh-04796", + "atom_sequences": "Sr Sr Sr Sr Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O O 5.21 8.55 8.92 90 90 93", + "crystal_text_llm": "5.2 8.5 8.9\n90 90 93\nSr\n0.80 0.97 0.49\nSr\n0.20 0.03 0.99\nSr\n0.75 0.51 0.50\nSr\n0.25 0.49 1.00\nAl\n0.20 0.32 0.67\nAl\n0.80 0.68 0.17\nAl\n0.78 0.29 0.17\nAl\n0.22 0.71 0.67\nAl\n0.27 0.20 0.34\nAl\n0.73 0.80 0.84\nAl\n0.28 0.81 0.33\nAl\n0.72 0.19 0.83\nO\n0.36 0.01 0.38\nO\n0.64 0.99 0.88\nO\n0.12 0.51 0.71\nO\n0.88 0.49 0.21\nO\n0.09 0.80 0.17\nO\n0.91 0.20 0.67\nO\n0.06 0.82 0.80\nO\n0.94 0.18 0.30\nO\n0.10 0.74 0.48\nO\n0.90 0.26 0.98\nO\n0.65 0.67 0.99\nO\n0.35 0.33 0.49\nO\n0.44 0.26 0.17\nO\n0.56 0.74 0.67\nO\n0.59 0.73 0.31\nO\n0.41 0.27 0.81", + "slices": "Sr Sr Sr Sr Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O O 0 26 o o o 0 25 o o o 0 12 o + o 0 12 + + o 0 20 + o o 0 19 o + o 0 17 o + o 1 18 o - o 1 13 - - o 1 13 o - o 1 16 o - + 1 21 - o o 1 27 o o o 1 24 o o + 2 23 o o o 2 26 o o o 2 25 o o o 2 15 o o o 2 14 + o o 2 20 + o o 3 21 - o o 3 14 o o o 3 15 - o + 3 27 o o o 3 24 o o + 3 22 o o o 4 17 - o o 4 14 o o o 4 27 o o o 4 23 o o o 5 22 o o - 5 26 o o o 5 15 o o o 5 16 + o o 6 24 o o o 6 21 o o - 6 19 o o o 6 15 o o o 7 14 o o o 7 20 o o o 7 18 o o o 7 25 o o o 8 19 - o o 8 12 o o o 8 24 o o o 8 23 o o o 9 25 o o o 9 22 o o o 9 13 o o o 9 18 + o o 10 16 o o o 10 20 o o o 10 26 o o o 10 12 o + o 11 13 o - o 11 27 o o o 11 17 o o o 11 21 o o o " + }, + { + "local_env": "Pnma\nSn (4c) [Ca][Mg][Sn]1([Mg][Ca])[Mg][Ca][Mg]1.[Ca].[Ca]\nCa (4c) [Ca][Sn]1[Mg][Sn]2[Mg][Sn]3[Mg][Sn@@]4([Mg]1)[Ca][Sn@]([Mg]2)([Ca]4)[Mg]3\nMg (4c) [Mg]1[Sn@]23[Ca][Sn@]41[Mg][Sn@@]1([Mg]2)[Ca][Sn@@]([Ca]3)([Ca]4)[Ca]1.[Ca]", + "composition": "Ca4Mg4Sn4", + "cif_symmetrized": "data_CaMgSn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.88\n_cell_length_b 4.72\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaMgSn\n_chemical_formula_sum 'Ca4 Mg4 Sn4'\n_cell_volume 328.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.18 1.0\n Mg Mg1 4 0.14 0.25 0.56 1.0\n Sn Sn2 4 0.24 0.75 0.38 1.0\n", + "cif_p1": "data_CaMgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 7.88\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgSn\n_chemical_formula_sum 'Ca4 Mg4 Sn4'\n_cell_volume 328.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.75 0.48 0.32 1.0\n Ca Ca5 1 0.75 0.98 0.18 1.0\n Ca Ca6 1 0.25 0.52 0.68 1.0\n Ca Ca7 1 0.25 0.02 0.82 1.0\n Mg Mg0 1 0.75 0.86 0.56 1.0\n Mg Mg1 1 0.25 0.14 0.44 1.0\n Mg Mg2 1 0.25 0.64 0.06 1.0\n Mg Mg3 1 0.75 0.36 0.94 1.0\n Sn Sn8 1 0.75 0.74 0.88 1.0\n Sn Sn9 1 0.25 0.26 0.12 1.0\n Sn Sn10 1 0.75 0.24 0.62 1.0\n Sn Sn11 1 0.25 0.76 0.38 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.0 2 99\nCa 3 4.1 1 99 2 -180\nMg 2 3.5 1 57 3 36\nMg 4 3.5 3 57 1 -36\nMg 1 3.5 2 58 6 43\nMg 3 3.5 4 58 5 -43\nSn 5 3.0 8 32 3 111\nSn 6 3.0 7 32 1 -111\nSn 6 2.9 8 27 1 48\nSn 5 2.9 7 27 3 -48", + "mbid": "mb-log-kvrh-04811", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Mg Mg Sn Sn Sn Sn", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Mg Mg Sn Sn Sn Sn 4.72 7.88 8.82 90 90 90", + "crystal_text_llm": "4.7 7.9 8.8\n90 90 90\nCa\n0.75 0.48 0.32\nCa\n0.75 0.98 0.18\nCa\n0.25 0.52 0.68\nCa\n0.25 0.02 0.82\nMg\n0.75 0.86 0.56\nMg\n0.25 0.14 0.44\nMg\n0.25 0.64 0.06\nMg\n0.75 0.36 0.94\nSn\n0.75 0.74 0.88\nSn\n0.25 0.26 0.12\nSn\n0.75 0.24 0.62\nSn\n0.25 0.76 0.38", + "slices": "Ca Ca Ca Ca Mg Mg Mg Mg Sn Sn Sn Sn 0 9 o o o 0 9 + o o 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 0 11 o o o 0 11 + o o 0 2 o o o 0 2 + o o 0 7 o o - 0 10 o o o 0 4 o o o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 9 o + o 1 9 + + o 1 3 o + - 1 3 + + - 1 5 o + o 1 5 + + o 1 8 o o - 1 4 o o o 1 7 o + - 2 10 - o o 2 10 o o o 2 7 - o o 2 7 o o o 2 4 - o o 2 4 o o o 2 8 - o o 2 8 o o o 2 5 o o o 2 11 o o o 2 6 o o + 3 4 - - o 3 4 o - o 3 8 - - o 3 8 o - o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 6 o - + 3 5 o o o 3 9 o o + 4 11 o o o 4 11 + o o 4 5 o + o 4 5 + + o 4 8 o o o 4 10 o + o 5 10 - o o 5 10 o o o 5 11 o - o 5 9 o o o 6 7 - o - 6 7 o o - 6 8 - o - 6 8 o o - 6 9 o o o 6 11 o o o 7 9 o o + 7 9 + o + 7 10 o o o 7 8 o o o " + }, + { + "local_env": "I4/mmm\nEr (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@@]16[Ni@@]73[Ge@]34[Er]489%10[Ge@]%112[Ni@@]2%12[Ni@@]%13%11[Ge@@]39[Ni@@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Er]1[Ni]2[Ge@]34[Er][Ge@@]56[Ni@]71[Ge@@]12[Ni]2845[Ni]3[Ge@@]8([Er]1)[Ni@@]62[Er]7\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Er]345[Er]567[Er]681[Er]923[Ge]456", + "composition": "ErGe2Ni2", + "cif_symmetrized": "data_Er(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(NiGe)2\n_chemical_formula_sum 'Er2 Ni4 Ge4'\n_cell_volume 160.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Er(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.67\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(NiGe)2\n_chemical_formula_sum 'Er1 Ni2 Ge2'\n_cell_volume 80.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.75 0.25 0.5 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.26 1.0\n Ge Ge3 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Er\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.4 3 53 1 80\nGe 3 2.4 2 53 1 100", + "mbid": "mb-log-kvrh-04813", + "atom_sequences": "Er Ni Ni Ge Ge", + "atom_sequences_plusplus": "Er Ni Ni Ge Ge 4.04 4.04 5.67 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nEr\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nGe\n0.63 0.63 0.26\nGe\n0.37 0.37 0.74", + "slices": "Er Ni Ni Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nYb (1a) [Ge]12[Ge]3[Ru]456[Ru]783[Yb]39%104[Ru]4%111[Ru@]12[Ge]2[Ru]%1291[Ru]13%11[Ge]4[Ge]7[Ru@]38[Ru]6%10([Ge]52)[Ge]3[Ge]%121\nRu (2d) [Yb][Ru]12([Yb])([Ge][Yb][Ge]1)[Ge][Yb][Ge]2\nGe (2e) [Yb]12[Ge]34[Yb]5[Ru]678[Ru]91([Ru]1%102[Yb]3[Ru]58%10[Ge]791)[Yb]46", + "composition": "Ge2Ru2Yb", + "cif_symmetrized": "data_Yb(GeRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 9.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Yb(GeRu)2\n_chemical_formula_sum 'Yb2 Ge4 Ru4'\n_cell_volume 181.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Yb(GeRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 5.81\n_cell_angle_alpha 111.6\n_cell_angle_beta 111.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(GeRu)2\n_chemical_formula_sum 'Yb1 Ge2 Ru2'\n_cell_volume 90.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.63 0.63 0.26 1.0\n Ge Ge1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Yb\nGe 1 3.3\nGe 1 3.7 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-04819", + "atom_sequences": "Yb Ge Ge Ru Ru", + "atom_sequences_plusplus": "Yb Ge Ge Ru Ru 4.28 4.28 5.81 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 89\nYb\n0.00 0.00 0.00\nGe\n0.63 0.63 0.26\nGe\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Yb Ge Ge Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P2/c\nGd (2e) [O][Gd]([O])([O])([O])([O])[O].[O].[O]\nTa (2f) [O][Ta]([O])([O])([O])([O])[O]\nO (4g) [Gd]1O[Ta]23O[Gd]1O[Ta](O2)O3\nO (4g) [Gd]O[Ta].[Gd]", + "composition": "Gd2O8Ta2", + "cif_symmetrized": "data_GdTaO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.21\n_cell_length_b 5.58\n_cell_length_c 5.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural GdTaO4\n_chemical_formula_sum 'Gd2 Ta2 O8'\n_cell_volume 155.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.23 0.75 1.0\n Ta Ta1 2 0.5 0.31 0.25 1.0\n O O2 4 0.25 0.09 0.1 1.0\n O O3 4 0.27 0.44 0.5 1.0\n", + "cif_p1": "data_GdTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.39\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdTaO4\n_chemical_formula_sum 'Gd2 Ta2 O8'\n_cell_volume 155.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd8 1 0.0 0.75 0.77 1.0\n Gd Gd9 1 0.0 0.25 0.23 1.0\n Ta Ta10 1 0.5 0.25 0.69 1.0\n Ta Ta11 1 0.5 0.75 0.31 1.0\n O O0 1 0.73 0.0 0.56 1.0\n O O1 1 0.27 0.5 0.56 1.0\n O O2 1 0.27 1.0 0.44 1.0\n O O3 1 0.73 0.5 0.44 1.0\n O O4 1 0.25 0.6 0.09 1.0\n O O5 1 0.75 0.9 0.09 1.0\n O O6 1 0.75 0.4 0.91 1.0\n O O7 1 0.25 0.1 0.91 1.0\n", + "zmatrix": "Gd\nGd 1 4.0\nTa 2 3.6 1 62\nTa 3 3.4 2 60 1 -67\nO 3 2.0 4 111 2 94\nO 3 2.0 4 38 1 24\nO 4 2.0 1 44 6 174\nO 4 2.0 3 38 6 -180\nO 4 1.9 2 37 6 -163\nO 4 1.9 8 94 9 -101\nO 3 1.9 8 83 5 95\nO 3 1.9 6 94 11 101", + "mbid": "mb-log-kvrh-04822", + "atom_sequences": "Gd Gd Ta Ta O O O O O O O O", + "atom_sequences_plusplus": "Gd Gd Ta Ta O O O O O O O O 5.21 5.39 5.58 90 90 96", + "crystal_text_llm": "5.2 5.4 5.6\n90 90 96\nGd\n0.00 0.75 0.77\nGd\n0.00 0.25 0.23\nTa\n0.50 0.25 0.69\nTa\n0.50 0.75 0.31\nO\n0.73 0.00 0.56\nO\n0.27 0.50 0.56\nO\n0.27 1.00 0.44\nO\n0.73 0.50 0.44\nO\n0.25 0.60 0.09\nO\n0.75 0.90 0.09\nO\n0.75 0.40 0.91\nO\n0.25 0.10 0.91", + "slices": "Gd Gd Ta Ta O O O O O O O O 0 7 - o o 0 10 - o o 0 4 - + o 0 9 - o + 0 5 o o o 0 8 o o + 0 6 o o o 0 11 o + o 1 9 - - o 1 4 - o o 1 10 - o - 1 7 - o o 1 11 o o - 1 6 o - o 1 8 o o o 1 5 o o o 2 6 o - o 2 11 o o o 2 5 o o o 2 4 o o o 2 7 o o o 2 10 o o o 3 8 o o o 3 5 o o o 3 6 o o o 3 7 o o o 3 9 o o o 3 4 o + o 4 6 o - o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nCu (2c) [O][Cu]([O])([O])[O]\nCl (2d) Cl[Ba]Cl.Cl[Ba][Cu].Cl[Ba].Cl[Ba].[Cu]\nBa (2e) [O][Ba][O].[O].[O].[Cl].[Cl].[Cl].[Cl]\nO (4h) [Cu]O[Cu].[Cu]", + "composition": "Ba2Cl2Cu3O4", + "cif_symmetrized": "data_Ba2Cu3(ClO2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 14.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2Cu3(ClO2)2\n_chemical_formula_sum 'Ba4 Cu6 Cl4 O8'\n_cell_volume 445.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.36 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n Cl Cl3 4 0.0 0.5 0.25 1.0\n O O4 8 0.24 0.24 0.0 1.0\n", + "cif_p1": "data_Ba2Cu3(ClO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 8.21\n_cell_angle_alpha 109.8\n_cell_angle_beta 109.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Cu3(ClO2)2\n_chemical_formula_sum 'Ba2 Cu3 Cl2 O4'\n_cell_volume 222.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.64 0.64 0.28 1.0\n Ba Ba10 1 0.36 0.36 0.72 1.0\n Cu Cu6 1 0.0 0.0 0.0 1.0\n Cu Cu7 1 0.0 0.5 0.0 1.0\n Cu Cu8 1 0.5 0.0 0.0 1.0\n Cl Cl4 1 0.75 0.25 0.5 1.0\n Cl Cl5 1 0.25 0.75 0.5 1.0\n O O0 1 0.76 0.24 0.0 1.0\n O O1 1 0.76 0.76 0.0 1.0\n O O2 1 0.24 0.76 0.0 1.0\n O O3 1 0.24 0.24 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 5.1\nCu 1 4.4 2 66\nCu 3 2.8 1 51 2 114\nCu 3 2.8 1 51 4 131\nCl 1 3.2 2 38 5 -55\nCl 2 3.2 1 38 4 -55\nO 5 2.0 1 56 6 -119\nO 1 2.8 8 60 4 -90\nO 4 2.0 1 56 9 -31\nO 3 1.9 4 45 5 0", + "mbid": "mb-log-kvrh-04834", + "atom_sequences": "Ba Ba Cu Cu Cu Cl Cl O O O O", + "atom_sequences_plusplus": "Ba Ba Cu Cu Cu Cl Cl O O O O 5.56 5.56 8.21 109 109 90", + "crystal_text_llm": "5.6 5.6 8.2\n109 109 90\nBa\n0.64 0.64 0.28\nBa\n0.36 0.36 0.72\nCu\n0.00 0.00 0.00\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nCl\n0.75 0.25 0.50\nCl\n0.25 0.75 0.50\nO\n0.76 0.24 0.00\nO\n0.76 0.76 0.00\nO\n0.24 0.76 0.00\nO\n0.24 0.24 0.00", + "slices": "Ba Ba Cu Cu Cu Cl Cl O O O O 0 10 o o o 0 4 o o o 0 4 o + o 0 3 o o o 0 3 + o o 0 9 o o o 0 6 o o o 0 6 + o o 0 7 o o o 0 5 o o o 0 5 o + o 0 8 o o o 1 6 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 10 o o + 1 9 o o + 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 1 7 o o + 1 8 o o + 2 8 - - o 2 7 - o o 2 9 o - o 2 10 o o o 3 7 - o o 3 8 - o o 3 10 o o o 3 9 o o o 3 5 - o - 3 6 o o o 4 9 o - o 4 10 o o o 4 8 o - o 4 7 o o o 4 5 o o o 4 6 o - - 5 10 o o o 5 10 + o + 5 9 o - o 5 9 + o + 5 6 o - o 5 6 o o o 5 6 + - o 5 6 + o o 5 8 o o + 5 8 o - o 5 7 o o o 5 7 o o + 6 7 - o o 6 7 o + + 6 9 o o o 6 9 o o + 6 8 - o o 6 8 o o + 6 10 o + + 6 10 o o o " + }, + { + "local_env": "Cmc2_1\nSr (2a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2a) [O][Ta]123O[Sr]O[Ta](O3)(O[Sr]O1)(O[Sr]O2)[O]\nBi (4b) [O][Bi]([O])[O].[O].[O].[O]\nO (4b) [O][Bi]O[Bi]O[Bi](O[Bi][O])[O]\nTa (4b) [O][Ta]([O])([O])([O])([O])[O]\nO (4b) [Sr]O[Ta]1O[Ta]O[Sr]1\nO (4b) [Ta]O[Bi].[Bi]\nO (4b) [Ta]O[Ta]", + "composition": "Bi4O18Sr2Ta4", + "cif_symmetrized": "data_SrTa2Bi2O9\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 25.52\n_cell_length_b 5.6\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural SrTa2Bi2O9\n_chemical_formula_sum 'Sr4 Ta8 Bi8 O36'\n_cell_volume 802.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.25 0.02 1.0\n Ta Ta1 8 0.08 0.25 0.52 1.0\n Bi Bi2 8 0.2 0.22 0.93 1.0\n O O3 8 0.07 0.01 0.27 1.0\n O O4 8 0.08 0.49 0.8 1.0\n O O5 8 0.16 0.17 0.54 1.0\n O O6 8 0.25 0.48 0.71 1.0\n O O7 4 0.0 0.3 0.54 1.0\n", + "cif_p1": "data_SrTa2Bi2O9\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.6\n_cell_length_c 13.06\n_cell_angle_alpha 102.38\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTa2Bi2O9\n_chemical_formula_sum 'Sr2 Ta4 Bi4 O18'\n_cell_volume 401.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr18 1 0.02 0.75 0.0 1.0\n Sr Sr19 1 0.52 0.25 0.0 1.0\n Ta Ta20 1 0.02 0.33 0.17 1.0\n Ta Ta21 1 0.52 0.83 0.17 1.0\n Ta Ta22 1 0.02 0.17 0.83 1.0\n Ta Ta23 1 0.52 0.67 0.83 1.0\n Bi Bi24 1 0.93 0.98 0.4 1.0\n Bi Bi25 1 0.43 0.02 0.6 1.0\n Bi Bi26 1 0.43 0.42 0.4 1.0\n Bi Bi27 1 0.93 0.58 0.6 1.0\n O O0 1 0.8 0.6 0.17 1.0\n O O1 1 0.3 0.4 0.83 1.0\n O O2 1 0.3 0.57 0.17 1.0\n O O3 1 0.8 0.43 0.83 1.0\n O O4 1 0.77 0.08 0.13 1.0\n O O5 1 0.27 0.92 0.87 1.0\n O O6 1 0.27 0.06 0.13 1.0\n O O7 1 0.77 0.94 0.87 1.0\n O O8 1 0.71 0.27 0.5 1.0\n O O9 1 0.21 0.73 0.5 1.0\n O O10 1 0.54 0.7 0.0 1.0\n O O11 1 0.04 0.3 0.0 1.0\n O O12 1 0.54 0.98 0.31 1.0\n O O13 1 0.04 0.02 0.69 1.0\n O O14 1 0.04 0.33 0.31 1.0\n O O15 1 0.54 0.67 0.69 1.0\n O O16 1 0.71 0.77 0.5 1.0\n O O17 1 0.21 0.23 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTa 2 3.5 1 56\nTa 2 3.5 1 56 3 -87\nTa 3 9.0 4 103 2 124\nTa 5 4.0 4 56 3 -180\nBi 4 3.8 2 121 3 103\nBi 5 3.8 6 67 3 43\nBi 3 3.8 8 28 7 -3\nBi 6 3.8 7 28 9 81\nO 4 2.0 2 60 7 17\nO 6 2.0 5 5 8 -42\nO 4 2.0 3 5 11 -17\nO 6 2.0 12 89 10 -61\nO 2 2.6 11 60 13 -110\nO 6 2.0 12 93 14 -169\nO 3 2.1 2 48 15 -39\nO 6 2.1 16 88 14 -65\nO 10 2.3 9 35 8 38\nO 9 2.3 19 111 13 -139\nO 4 2.1 2 45 11 115\nO 3 2.1 1 45 2 -55\nO 4 1.9 7 35 11 149\nO 5 1.9 8 35 12 149\nO 3 1.9 9 35 17 116\nO 6 1.9 10 35 18 116\nO 10 2.2 7 33 9 -34\nO 9 2.2 8 33 20 -54", + "mbid": "mb-log-kvrh-04837", + "atom_sequences": "Sr Sr Ta Ta Ta Ta Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ta Ta Ta Ta Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O 5.61 5.6 13.06 102 90 90", + "crystal_text_llm": "5.6 5.6 13.1\n102 90 90\nSr\n0.02 0.75 0.00\nSr\n0.52 0.25 0.00\nTa\n0.02 0.33 0.17\nTa\n0.52 0.83 0.17\nTa\n0.02 0.17 0.83\nTa\n0.52 0.67 0.83\nBi\n0.93 0.98 0.40\nBi\n0.43 0.02 0.60\nBi\n0.43 0.42 0.40\nBi\n0.93 0.58 0.60\nO\n0.80 0.60 0.17\nO\n0.30 0.40 0.83\nO\n0.30 0.57 0.17\nO\n0.80 0.43 0.83\nO\n0.77 0.08 0.13\nO\n0.27 0.92 0.87\nO\n0.27 0.06 0.13\nO\n0.77 0.94 0.87\nO\n0.71 0.27 0.50\nO\n0.21 0.73 0.50\nO\n0.54 0.70 0.00\nO\n0.04 0.30 0.00\nO\n0.54 0.98 0.31\nO\n0.04 0.02 0.69\nO\n0.04 0.33 0.31\nO\n0.54 0.67 0.69\nO\n0.71 0.77 0.50\nO\n0.21 0.23 0.50", + "slices": "Sr Sr Ta Ta Ta Ta Bi Bi Bi Bi O O O O O O O O O O O O O O O O O O 0 13 - o - 0 20 - o o 0 20 o o o 0 10 - o o 0 17 - o - 0 14 - + o 0 11 o o - 0 21 o o o 0 21 o + o 0 12 o o o 0 15 o o - 0 16 o + o 1 15 o - - 1 16 o o o 1 21 o o o 1 21 + o o 1 11 o o - 1 12 o o o 1 17 o - - 1 14 o o o 1 20 o - o 1 20 o o o 1 13 o o - 1 10 o o o 2 14 - o o 2 10 - o o 2 21 o o o 2 16 o o o 2 24 o o o 2 12 o o o 3 12 o o o 3 16 o + o 3 20 o o o 3 10 o o o 3 14 o + o 3 22 o o o 4 17 - - o 4 13 - o o 4 23 o o o 4 15 o - o 4 11 o o o 4 21 o o + 5 11 o o o 5 15 o o o 5 13 o o o 5 25 o o o 5 20 o o + 5 17 o o o 6 22 o o o 6 26 o o o 6 18 o + o 6 19 + o o 6 24 + + o 6 27 + + o 7 19 o - o 7 27 o o o 7 23 o o o 7 26 o - o 7 25 o - o 7 18 o o o 8 24 o o o 8 27 o o o 8 19 o o o 8 22 o - o 8 18 o o o 8 26 o o o 9 18 o o o 9 26 o o o 9 25 o o o 9 27 + o o 9 19 + o o 9 23 + + o 10 20 o o o 10 21 + o o 11 20 o o + 11 21 o o + 12 20 o o o 12 21 o o o 13 20 o o + 13 21 + o + 14 20 o - o 14 21 + o o 15 20 o o + 15 21 o + + 16 20 o - o 16 21 o o o 17 20 o o + 17 21 + + + 18 22 o - o 18 27 o o o 18 27 + o o 18 26 o - o 18 26 o o o 19 26 - o o 19 26 o o o 19 23 o + o 19 27 o o o 19 27 o + o 24 27 o o o 25 26 o o o " + }, + { + "local_env": "P4_2/mmc\nCo (2b) [C][Co][C]\nC (2c) [Y]C1([Y])[Co]2[Y]3[Co]1[Y]23\nY (2e) [Co]C(=[Co])[Y](C(=[Co])[Co])(C(=[Co])[Co])C(=[Co])[Co]", + "composition": "C2Co2Y2", + "cif_symmetrized": "data_YCoC\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural YCoC\n_chemical_formula_sum 'Y2 Co2 C2'\n_cell_volume 91.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.25 1.0\n Co Co1 2 0.5 0.5 0.0 1.0\n C C2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_YCoC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoC\n_chemical_formula_sum 'Y2 Co2 C2'\n_cell_volume 91.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.75 1.0\n Y Y5 1 0.0 0.0 0.25 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.5\nCo 2 3.1 1 124\nCo 1 3.1 2 56 3 0\nC 4 1.8 1 54 2 -61\nC 3 1.8 2 54 4 -119", + "mbid": "mb-log-kvrh-04847", + "atom_sequences": "Y Y Co Co C C", + "atom_sequences_plusplus": "Y Y Co Co C C 3.63 3.63 6.95 90 90 90", + "crystal_text_llm": "3.6 3.6 6.9\n90 90 90\nY\n0.00 0.00 0.75\nY\n0.00 0.00 0.25\nCo\n0.50 0.50 0.00\nCo\n0.50 0.50 0.50\nC\n0.50 0.00 0.50\nC\n0.00 0.50 0.00", + "slices": "Y Y Co Co C C 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - + 0 2 - o + 0 2 o - + 0 2 o o + 0 4 - o o 0 4 o o o 0 5 o - + 0 5 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 2 5 o o o 2 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Cmcm\nDy (2c) Cl[Dy](Cl)(Cl)(Cl)(Cl)Cl.[Cl].[Cl]\nCl (2c) Cl[Dy](Cl)Cl.Cl[Dy]Cl\nCl (4f) Cl[Dy](Cl)(Cl)Cl.Cl[Dy][Dy](Cl)(Cl)Cl", + "composition": "Cl6Dy2", + "cif_symmetrized": "data_DyCl3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.8\n_cell_length_b 14.06\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural DyCl3\n_chemical_formula_sum 'Dy4 Cl12'\n_cell_volume 457.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.24 0.75 1.0\n Cl Cl1 8 0.0 0.16 0.07 1.0\n Cl Cl2 4 0.0 0.39 0.25 1.0\n", + "cif_p1": "data_DyCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 7.28\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCl3\n_chemical_formula_sum 'Dy2 Cl6'\n_cell_volume 228.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.76 0.52 0.25 1.0\n Dy Dy7 1 0.24 0.48 0.75 1.0\n Cl Cl0 1 0.16 0.33 0.07 1.0\n Cl Cl1 1 0.84 0.67 0.93 1.0\n Cl Cl2 1 0.61 0.22 0.75 1.0\n Cl Cl3 1 0.39 0.78 0.25 1.0\n Cl Cl4 1 0.16 0.33 0.43 1.0\n Cl Cl5 1 0.84 0.67 0.57 1.0\n", + "zmatrix": "Dy\nDy 1 4.7\nCl 1 2.8 2 102\nCl 2 2.8 1 102 3 -180\nCl 2 2.7 4 81 1 73\nCl 1 2.7 3 81 2 -73\nCl 1 2.8 2 36 3 -18\nCl 2 2.8 1 36 4 18", + "mbid": "mb-log-kvrh-04855", + "atom_sequences": "Dy Dy Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Dy Dy Cl Cl Cl Cl Cl Cl 3.8 7.28 8.57 90 90 105", + "crystal_text_llm": "3.8 7.3 8.6\n90 90 105\nDy\n0.76 0.52 0.25\nDy\n0.24 0.48 0.75\nCl\n0.16 0.33 0.07\nCl\n0.84 0.67 0.93\nCl\n0.61 0.22 0.75\nCl\n0.39 0.78 0.25\nCl\n0.16 0.33 0.43\nCl\n0.84 0.67 0.57", + "slices": "Dy Dy Cl Cl Cl Cl Cl Cl 0 2 o o o 0 2 + o o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o - 0 7 o o o 1 4 - o o 1 4 o o o 1 7 - o o 1 7 o o o 1 3 - o o 1 3 o o o 1 6 o o o 1 2 o o + 2 4 - o - 2 4 o o - 2 3 - o - 2 3 o o - 2 6 o o o 2 5 o o o 3 5 o o + 3 5 + o + 3 4 o o o 3 7 o o o 4 6 + o o 4 6 o o o 4 7 o o o 5 6 o o o 5 7 o o o 5 7 - o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "I4/mmm\nDy (1a) [Ge]12[Ni@@]34[Ni@]51[Ni@]16[Ni@]73[Ge@]34[Dy]489%10[Ge@]%112[Ni@]2%12[Ni@@]%13%11[Ge@@]39[Ni@@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Dy][Ge@]12[Ni][Ge@]34[Ni]5672[Ni]1[Ge@]5([Dy]4)[Ni]1[Ge@]6([Ni@]37[Dy]1)[Dy]\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Dy]345[Dy]567[Dy]681[Dy]923[Ge]456", + "composition": "DyGe2Ni2", + "cif_symmetrized": "data_Dy(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(NiGe)2\n_chemical_formula_sum 'Dy2 Ni4 Ge4'\n_cell_volume 161.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Dy(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.67\n_cell_angle_alpha 110.94\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(NiGe)2\n_chemical_formula_sum 'Dy1 Ni2 Ge2'\n_cell_volume 80.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.75 0.25 0.5 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.26 1.0\n Ge Ge3 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Dy\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.4 3 52 1 81\nGe 3 2.4 2 52 1 99", + "mbid": "mb-log-kvrh-04863", + "atom_sequences": "Dy Ni Ni Ge Ge", + "atom_sequences_plusplus": "Dy Ni Ni Ge Ge 4.06 4.06 5.67 110 110 90", + "crystal_text_llm": "4.1 4.1 5.7\n110 110 90\nDy\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nGe\n0.63 0.63 0.26\nGe\n0.37 0.37 0.74", + "slices": "Dy Ni Ni Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P2_1/m\nU (2e) [U@@]123[U@@]45[U]673[U@@]31[U@]18[U]9%102[U@]24[U]4%115[U]5%126%10[U]631[U]74%12[U@@]%116[U]8925", + "composition": "U2", + "cif_symmetrized": "data_U\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.81\n_cell_length_b 5.8\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural U\n_chemical_formula_sum U4\n_cell_volume 79.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_U\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81\n_cell_length_b 3.21\n_cell_length_c 4.91\n_cell_angle_alpha 90.04\n_cell_angle_beta 89.99\n_cell_angle_gamma 115.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U\n_chemical_formula_sum U2\n_cell_volume 39.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.1 0.2 0.25 1.0\n U U1 1 0.9 0.8 0.75 1.0\n", + "zmatrix": "U\nU 1 3.3", + "mbid": "mb-log-kvrh-04876", + "atom_sequences": "U U", + "atom_sequences_plusplus": "U U 2.81 3.21 4.91 90 89 115", + "crystal_text_llm": "2.8 3.2 4.9\n90 89 115\nU\n0.10 0.20 0.25\nU\n0.90 0.80 0.75", + "slices": "U U 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nCe (1a) [Pd@]123[Pd@]45[Pd@@]63[Pd]378[Pd@]92[Pd@]21[Pd@]14[Pd]4%105[Pd]567[Ce]6784[Pd]421[Pd]396[Pd]%10574\nPd (3c) [Pd]1234[Pd@]56[Ce]7893[Pd]3%10%114[Ce]4%12%132[Pd@@]21[Pd@@]15[Ce]5%1467[Ce]6421[Pd]1%10%13[Pd]83%12[Pd]9%115[Pd@]%1461", + "composition": "CePd3", + "cif_symmetrized": "data_CePd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CePd3\n_chemical_formula_sum 'Ce1 Pd3'\n_cell_volume 72.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CePd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CePd3\n_chemical_formula_sum 'Ce1 Pd3'\n_cell_volume 72.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ce\nPd 1 2.9\nPd 1 2.9 2 60\nPd 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-04877", + "atom_sequences": "Ce Pd Pd Pd", + "atom_sequences_plusplus": "Ce Pd Pd Pd 4.17 4.17 4.17 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nCe\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50", + "slices": "Ce Pd Pd Pd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "I4/mcm\nCo (2a) [Co]1234[Ta]567[Ta]89%101[Ta]1%11%122[Ta]235[Ta]35%137[Co]7481[Ta]1%1225[Ta]2%10%11[Ta]693[Co]%13712\nTa (4h) [Ta]1234[Ta@@]56[Co]7893[Ta]3%10%111[Ta]1%122[Ta]2%13%144[Ta]4%156[Co]6%1657[Ta]583[Ta]37%10[Co]8%10%111[Ta]1%122[Ta@]%144[Co]27%101[Ta]9%1368[Ta]%15%16532", + "composition": "Co2Ta4", + "cif_symmetrized": "data_Ta2Co\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.13\n_cell_length_b 6.13\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ta2Co\n_chemical_formula_sum 'Ta8 Co4'\n_cell_volume 187.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 8 0.16 0.34 0.5 1.0\n Co Co1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ta2Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 75.62\n_cell_angle_beta 60.11\n_cell_angle_gamma 60.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2Co\n_chemical_formula_sum 'Ta4 Co2'\n_cell_volume 93.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.34 0.5 0.82 1.0\n Ta Ta1 1 0.66 0.5 0.18 1.0\n Ta Ta2 1 0.84 0.82 0.5 1.0\n Ta Ta3 1 0.16 0.18 0.5 1.0\n Co Co4 1 0.75 0.0 0.0 1.0\n Co Co5 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 2.8\nTa 2 3.2 1 64\nTa 1 3.2 2 64 3 180\nCo 2 2.6 4 53 1 142\nCo 5 2.5 4 62 2 -135", + "mbid": "mb-log-kvrh-04883", + "atom_sequences": "Ta Ta Ta Ta Co Co", + "atom_sequences_plusplus": "Ta Ta Ta Ta Co Co 4.98 5.0 5.0 75 60 60", + "crystal_text_llm": "5.0 5.0 5.0\n75 60 60\nTa\n0.34 0.50 0.82\nTa\n0.66 0.50 0.18\nTa\n0.84 0.82 0.50\nTa\n0.16 0.18 0.50\nCo\n0.75 0.00 0.00\nCo\n0.25 0.00 0.00", + "slices": "Ta Ta Ta Ta Co Co 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 5 o o + 0 5 o + + 0 2 - o o 0 2 - o + 0 2 o - o 0 2 o o o 0 4 - + + 0 4 o o + 0 1 - o + 0 1 o o o 0 1 o o + 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o + o 1 3 + o - 1 3 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 5 o + o 1 5 + o o 2 4 o + o 2 4 o + + 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o + + 2 5 + + o 3 4 - o + 3 4 o o o 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P6/mmm\nIn (1a) [Ni]1=[Ni][Ni]2=[Ni]3[Ni](=[Ni]1)[In]23\nIn (2d) [In]1[Ni]2[Ni]3[Ni@@]42[In][Ni@@]25[Ni]1[Ni@]2([In]3)[In]45\nNi (3f) [In]12[In]3[Ni]456[Ni]783[In]3[Ni]9%101[Ni]12([In]9[In]68)[Ni]473%10[In]51", + "composition": "In3Ni3", + "cif_symmetrized": "data_InNi\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural InNi\n_chemical_formula_sum 'In3 Ni3'\n_cell_volume 105.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.33 0.67 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n Ni Ni2 3 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_InNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 5.27\n_cell_length_c 5.27\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InNi\n_chemical_formula_sum 'In3 Ni3'\n_cell_volume 105.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.33 0.67 1.0\n In In2 1 0.5 0.67 0.33 1.0\n Ni Ni3 1 0.0 0.5 0.0 1.0\n Ni Ni4 1 0.0 0.5 0.5 1.0\n Ni Ni5 1 0.0 1.0 0.5 1.0\n", + "zmatrix": "In\nIn 1 3.7\nIn 2 3.0 1 66\nNi 1 2.6 3 45 2 153\nNi 1 2.6 4 60 3 55\nNi 5 2.6 4 60 3 71", + "mbid": "mb-log-kvrh-04884", + "atom_sequences": "In In In Ni Ni Ni", + "atom_sequences_plusplus": "In In In Ni Ni Ni 4.37 5.27 5.27 120 90 90", + "crystal_text_llm": "4.4 5.3 5.3\n119 90 90\nIn\n0.00 0.00 0.00\nIn\n0.50 0.33 0.67\nIn\n0.50 0.67 0.33\nNi\n0.00 0.50 0.00\nNi\n0.00 0.50 0.50\nNi\n0.00 1.00 0.50", + "slices": "In In In Ni Ni Ni 0 5 o - - 0 5 o - o 0 4 o - - 0 4 o o o 0 3 o - o 0 3 o o o 1 5 o - o 1 5 + - o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 + o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 + o o 3 5 o - - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Sm@]123[Cu]4567[Cu@@]89[Cu]%10%11%121[Cu@]14[Cu@@]45[Cu]5%13%147[Cu]7%15%163[Cu@@]3([Cu]%17%18%192[Cu]2%20%12([Cu@@]%101[Cu@@]3%19%20)[Cu@@]9%11[Cu@@]%182[Cu@]7%17[Cu@@]%13%15[Cu@]685)[Cu@]4%14%16\nCu (2c) [Cu]123[Cu]4567[Sm]89%102[Cu]2%11%121[Sm]1%1334[Cu]34%145[Cu]5%1568[Cu]6723[Cu]23%111[Cu]19%126[Cu]%105[Sm]%14%1531[Cu]%1342\nCu (3g) [Cu]1234[Sm]567[Sm]891[Cu]1%10%112[Cu]2%12%133[Cu]3%1445[Cu]45%156[Cu]6%1678[Cu]791([Sm]1%102[Sm]%13%145[Cu]%15%1671)[Cu]%11%12346", + "composition": "Cu5Sm", + "cif_symmetrized": "data_SmCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmCu5\n_chemical_formula_sum 'Sm1 Cu5'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SmCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCu5\n_chemical_formula_sum 'Sm1 Cu5'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.33 0.67 0.0 1.0\n Cu Cu1 1 0.67 0.33 0.0 1.0\n Cu Cu2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.5 0.5 0.5 1.0\n Cu Cu4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sm\nCu 1 2.9\nCu 1 2.9 2 60\nCu 3 2.5 1 73 2 122\nCu 2 2.5 3 54 4 32\nCu 2 2.5 5 61 1 80", + "mbid": "mb-log-kvrh-04890", + "atom_sequences": "Sm Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Sm Cu Cu Cu Cu Cu 5.08 5.08 4.09 90 90 120", + "crystal_text_llm": "5.1 5.1 4.1\n90 90 120\nSm\n0.00 0.00 0.00\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50", + "slices": "Sm Cu Cu Cu Cu Cu 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Al@@]123[Al@]45[Pd]6783[Pd]39%101[Al@@]12[Al@]2%11[Pd]%12%13%141[Al@@]19[Al@]73[Al@]38[Pd]7846[Al@]45[Al@]52[Pd]264[Sm]%10%127[Pd]4%11%145[Al@@]%131[Al@]64[Al@@]382\nPd (2c) [Pd]123[Sm]4567[Al]89%102[Sm]2%11%121[Al]1%1334[Al]34%146[Pd]65[Al]5%1578[Al]789%12[Pd]92[Al]%1113([Pd]%10%13457)[Sm]%146%1589\nAl (3g) [Al]12345[Al]678[Pd]9%10%113[Sm]3%122[Sm]2%131[Pd]1%1446[Al]4659[Pd]59%13%14[Sm]%1371[Sm]18%10[Pd]7%11%124[Al]325[Al]69%1317", + "composition": "Al3Pd2Sm", + "cif_symmetrized": "data_SmAl3Pd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmAl3Pd2\n_chemical_formula_sum 'Sm1 Al3 Pd2'\n_cell_volume 109.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SmAl3Pd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl3Pd2\n_chemical_formula_sum 'Sm1 Al3 Pd2'\n_cell_volume 109.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n Pd Pd3 1 0.33 0.67 0.0 1.0\n Pd Pd4 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Sm\nAl 1 3.5\nAl 2 2.7 1 67\nAl 3 2.7 1 67 2 -141\nPd 3 2.6 4 59 1 69\nPd 3 2.6 2 59 5 -41", + "mbid": "mb-log-kvrh-04892", + "atom_sequences": "Sm Al Al Al Pd Pd", + "atom_sequences_plusplus": "Sm Al Al Al Pd Pd 5.46 5.46 4.23 90 90 120", + "crystal_text_llm": "5.5 5.5 4.2\n90 90 119\nSm\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.50\nAl\n0.00 0.50 0.50\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00", + "slices": "Sm Al Al Al Pd Pd 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o o + 2 3 o o o 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 - o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Imma\nYb (2e) [Cu]12[Yb]3456[Cu]781[Cu@]16[Cu]695[Cu]4[Cu@]23[Yb]2386[Cu]457[Cu@]61[Cu]192[Yb]2756[Cu]4[Cu@@]32[Cu]17\nCu (4h) [Cu]1234[Yb@]56[Yb]783[Cu]39%102[Cu]267[Yb]67%10[Cu]%10%113[Yb@@]1([Yb]45%10[Yb@]27%11)[Cu@@]896", + "composition": "Cu4Yb2", + "cif_symmetrized": "data_YbCu2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.24\n_cell_length_b 6.79\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural YbCu2\n_chemical_formula_sum 'Yb4 Cu8'\n_cell_volume 208.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.25 0.54 1.0\n Cu Cu1 8 0.0 0.06 0.16 1.0\n", + "cif_p1": "data_YbCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 77.82\n_cell_angle_beta 66.92\n_cell_angle_gamma 66.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCu2\n_chemical_formula_sum 'Yb2 Cu4'\n_cell_volume 104.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.54 0.71 0.21 1.0\n Yb Yb1 1 0.46 0.29 0.79 1.0\n Cu Cu2 1 0.16 0.89 0.78 1.0\n Cu Cu3 1 0.84 0.11 0.22 1.0\n Cu Cu4 1 0.84 0.72 0.61 1.0\n Cu Cu5 1 0.16 0.28 0.39 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nCu 2 3.0 1 56\nCu 1 3.0 2 56 3 -180\nCu 3 2.5 1 62 2 76\nCu 4 2.5 2 62 1 -76", + "mbid": "mb-log-kvrh-04899", + "atom_sequences": "Yb Yb Cu Cu Cu Cu", + "atom_sequences_plusplus": "Yb Yb Cu Cu Cu Cu 4.24 5.4 5.4 77 66 66", + "crystal_text_llm": "4.2 5.4 5.4\n77 66 66\nYb\n0.54 0.71 0.21\nYb\n0.46 0.29 0.79\nCu\n0.16 0.89 0.78\nCu\n0.84 0.11 0.22\nCu\n0.84 0.72 0.61\nCu\n0.16 0.28 0.39", + "slices": "Yb Yb Cu Cu Cu Cu 0 5 o o o 0 5 o + o 0 5 + o o 0 1 o o o 0 1 o + - 0 2 o o - 0 2 o o o 0 2 + o - 0 3 - + o 0 3 o o o 0 3 o + o 0 4 - o o 0 4 o o - 0 4 o o o 1 5 o o o 1 5 o o + 1 5 + o o 1 2 o - o 1 2 o o o 1 2 + - o 1 3 - o + 1 3 o o o 1 3 o o + 1 4 - o o 1 4 o - o 1 4 o o o 2 4 - o o 2 4 o o o 2 3 - + + 2 5 o + o 3 4 o - o 3 5 o o o 3 5 + o o 4 5 + o o " + }, + { + "local_env": "P4_2/mnm\nV (4b) [O][V]([O])([O])([O])([O])[O]\nO (8f) [V]O[V].[V]", + "composition": "O8V4", + "cif_symmetrized": "data_VO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 3.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V2 O4'\n_cell_volume 61.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.5 1.0\n O O1 4 0.2 0.2 0.0 1.0\n", + "cif_p1": "data_VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 67.86\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VO2\n_chemical_formula_sum 'V4 O8'\n_cell_volume 123.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.5 0.75 0.75 1.0\n V V9 1 0.5 0.25 0.25 1.0\n V V10 1 0.0 0.25 0.75 1.0\n V V11 1 0.0 0.75 0.25 1.0\n O O0 1 0.8 0.9 0.9 1.0\n O O1 1 0.2 0.1 0.1 1.0\n O O2 1 0.2 0.6 0.6 1.0\n O O3 1 0.8 0.4 0.4 1.0\n O O4 1 0.7 0.4 0.9 1.0\n O O5 1 0.3 0.1 0.6 1.0\n O O6 1 0.3 0.6 0.1 1.0\n O O7 1 0.7 0.9 0.4 1.0\n", + "zmatrix": "V\nV 1 4.5\nV 1 3.5 2 50\nV 3 3.0 1 65 2 -67\nO 1 1.9 3 155 4 180\nO 2 1.9 3 90 4 -90\nO 1 1.9 3 25 4 0\nO 2 1.9 7 68 1 0\nO 1 2.0 5 90 7 -130\nO 3 1.9 2 25 6 90\nO 4 1.9 2 25 6 -90\nO 1 2.0 5 90 7 130", + "mbid": "mb-log-kvrh-04906", + "atom_sequences": "V V V V O O O O O O O O", + "atom_sequences_plusplus": "V V V V O O O O O O O O 4.51 5.44 5.44 67 90 90", + "crystal_text_llm": "4.5 5.4 5.4\n67 89 89\nV\n0.50 0.75 0.75\nV\n0.50 0.25 0.25\nV\n0.00 0.25 0.75\nV\n0.00 0.75 0.25\nO\n0.80 0.90 0.90\nO\n0.20 0.10 0.10\nO\n0.20 0.60 0.60\nO\n0.80 0.40 0.40\nO\n0.70 0.40 0.90\nO\n0.30 0.10 0.60\nO\n0.30 0.60 0.10\nO\n0.70 0.90 0.40", + "slices": "O O O O V V 0 4 o o o 0 5 o o o 0 5 - o o 1 5 o + + 1 5 - + + 1 4 o o o 2 4 + o o 2 4 o o o 2 5 o o + 3 5 o + o 3 4 + o o 3 4 o o o " + }, + { + "local_env": "I4/mcm\nB (2a) [B@@]123[B@]45[Fe]678[Fe]9%102[Fe]236[Fe]365[Fe]547[Fe]476[B@]1([Fe]9234)[Fe]8%1057\nFe (4h) [Fe]12[Fe@]34[B@]56[Fe]783[Fe]39%104[Fe]4%112[Fe]2%12%131[B@]15[Fe@]3%13[B@]42[B@@]23[Fe@@]4%12[Fe@]61[Fe@@]84[Fe]7%103[Fe@@]9%112", + "composition": "B2Fe4", + "cif_symmetrized": "data_Fe2B\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Fe2B\n_chemical_formula_sum 'Fe8 B4'\n_cell_volume 108.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.17 0.33 0.0 1.0\n B B1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Fe2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 105.02\n_cell_angle_beta 105.02\n_cell_angle_gamma 118.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2B\n_chemical_formula_sum 'Fe4 B2'\n_cell_volume 54.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.83 0.33 0.17 1.0\n Fe Fe1 1 0.17 0.67 0.83 1.0\n Fe Fe2 1 0.67 0.83 0.5 1.0\n Fe Fe3 1 0.33 0.17 0.5 1.0\n B B4 1 0.75 0.75 0.0 1.0\n B B5 1 0.25 0.25 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 4.8\nFe 1 2.7 2 27\nFe 3 2.4 2 62 1 0\nB 3 2.2 1 52 4 -143\nB 5 2.1 1 61 4 -34", + "mbid": "mb-log-kvrh-04913", + "atom_sequences": "Fe Fe Fe Fe B B", + "atom_sequences_plusplus": "Fe Fe Fe Fe B B 4.16 4.16 4.16 105 105 118", + "crystal_text_llm": "4.2 4.2 4.2\n105 105 118\nFe\n0.83 0.33 0.17\nFe\n0.17 0.67 0.83\nFe\n0.67 0.83 0.50\nFe\n0.33 0.17 0.50\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00", + "slices": "Fe Fe Fe Fe B B 0 3 o o - 0 3 o o o 0 3 + o o 0 3 + + o 0 5 o o o 0 5 + o o 0 1 o - - 0 1 + o - 0 1 + o o 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o - - 0 2 o - o 0 2 + o o 1 3 - o o 1 3 o + o 1 3 o + + 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 2 o o + 1 5 o + + 1 5 o o + 1 4 - o + 1 4 o o + 2 5 o o o 2 5 + + + 2 3 o + o 2 3 o o o 2 3 + + o 2 4 o o o 2 4 o o + 3 4 - - o 3 4 o o + 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + + o " + }, + { + "local_env": "Imma\nSr (2e) [Al]1[Al][Al@]23[Al][Al@@]4([Al]1[Sr][Al]1[Al@]5([Sr]2)[Al][Al@@]([Sr]4)([Sr]5)[Al][Al]1)[Sr]3\nAl (4h) [Al]1[Sr][Al]234([Sr]1)[Sr][Al]14[Sr][Al]2[Sr][Al]3[Sr]1", + "composition": "Al4Sr2", + "cif_symmetrized": "data_SrAl2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.8\n_cell_length_b 7.9\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural SrAl2\n_chemical_formula_sum 'Sr4 Al8'\n_cell_volume 301.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.25 0.45 1.0\n Al Al1 8 0.0 0.07 0.84 1.0\n", + "cif_p1": "data_SrAl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 6.09\n_cell_length_c 6.09\n_cell_angle_alpha 81.26\n_cell_angle_beta 66.79\n_cell_angle_gamma 66.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAl2\n_chemical_formula_sum 'Sr2 Al4'\n_cell_volume 150.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.75 0.7 0.8 1.0\n Sr Sr1 1 0.25 0.3 0.2 1.0\n Al Al2 1 0.93 0.91 0.23 1.0\n Al Al3 1 0.07 0.09 0.77 1.0\n Al Al4 1 0.43 0.73 0.41 1.0\n Al Al5 1 0.57 0.27 0.59 1.0\n", + "zmatrix": "Sr\nSr 1 6.3\nAl 1 3.4 2 68\nAl 2 3.4 1 68 3 180\nAl 3 2.8 1 63 2 20\nAl 5 2.8 4 31 2 -106", + "mbid": "mb-log-kvrh-04916", + "atom_sequences": "Sr Sr Al Al Al Al", + "atom_sequences_plusplus": "Sr Sr Al Al Al Al 4.8 6.09 6.09 81 66 66", + "crystal_text_llm": "4.8 6.1 6.1\n81 66 66\nSr\n0.75 0.70 0.80\nSr\n0.25 0.30 0.20\nAl\n0.93 0.91 0.23\nAl\n0.07 0.09 0.77\nAl\n0.43 0.73 0.41\nAl\n0.57 0.27 0.59", + "slices": "Sr Sr Al Al Al Al 0 5 o o o 0 5 + o o 0 5 o + o 0 1 o o + 0 1 + o + 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o o + 0 4 + o o 0 2 - o + 0 2 o o o 0 2 o o + 1 3 o o - 1 3 o o o 1 3 + o - 1 2 - - o 1 2 - o o 1 2 o - o 1 4 o - o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o - 1 5 o o o 2 4 o o o 2 4 + o o 2 5 o + o 2 3 + + - 3 5 - o o 3 5 o o o 3 4 o - o 4 5 o o o " + }, + { + "local_env": "Fddd\nRu (2b) [Al]12[Al]3[Al]4[Ru]5678[Al]1[Al]([Al]4[Al]7[Al]25)[Al]8[Al]36\nAl (4f) [Al]1[Ru@]23[Al]4[Ru]567[Ru@@]81[Al]1[Ru]9%103[Al]2[Ru]27%10[Al@]58[Al]46192", + "composition": "Al4Ru2", + "cif_symmetrized": "data_Al2Ru\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 4.74\n_cell_length_b 8.06\n_cell_length_c 8.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Al2Ru\n_chemical_formula_sum 'Al16 Ru8'\n_cell_volume 337.7\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 16 0.0 0.17 0.0 1.0\n Ru Ru1 8 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Al2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 5.02\n_cell_angle_alpha 103.86\n_cell_angle_beta 103.86\n_cell_angle_gamma 119.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Ru\n_chemical_formula_sum 'Al4 Ru2'\n_cell_volume 84.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.8 0.2 0.75 1.0\n Al Al1 1 0.45 0.55 0.75 1.0\n Al Al2 1 0.2 0.8 0.25 1.0\n Al Al3 1 0.55 0.45 0.25 1.0\n Ru Ru4 1 0.12 0.88 0.75 1.0\n Ru Ru5 1 0.88 0.12 0.25 1.0\n", + "zmatrix": "Al\nAl 1 2.8\nAl 2 3.2 1 129\nAl 2 2.6 3 55 1 0\nRu 3 2.6 2 53 4 180\nRu 1 2.6 4 53 2 -180", + "mbid": "mb-log-kvrh-04917", + "atom_sequences": "Al Al Al Al Ru Ru", + "atom_sequences_plusplus": "Al Al Al Al Ru Ru 4.67 4.67 5.02 103 103 119", + "crystal_text_llm": "4.7 4.7 5.0\n103 103 119\nAl\n0.80 0.20 0.75\nAl\n0.45 0.55 0.75\nAl\n0.20 0.80 0.25\nAl\n0.55 0.45 0.25\nRu\n0.12 0.88 0.75\nRu\n0.88 0.12 0.25", + "slices": "Al Al Al Al Ru Ru 0 2 o - o 0 2 + o + 0 4 o - o 0 4 + o o 0 4 + - o 0 1 o o o 0 1 o - o 0 1 + o o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o + + 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o o + 2 3 - o o 2 3 o + o 2 3 o o o 2 4 o o - 2 4 o o o 2 5 - + o 2 5 - o o 2 5 o + o 3 4 o - - 3 4 + o o 3 5 - o o 3 5 o + o 3 5 o o o " + }, + { + "local_env": "P6_3mc\nEr (2a) [Er]12[Ag]3[Sn@]45[Ag]2[Sn@@]26[Ag]1[Sn@@]13[Er]3752[Ag]254[Sn]4[Ag]867[Er]6754[Ag]13([Sn]26)[Sn]87\nSn (2b) [Er]12[Er@]34[Ag]561[Er]1[Er@]75[Ag@@]54[Sn@]46[Ag]623[Er]2[Er@]56[Ag]1742\nAg (2b) [Er]12[Er@]34[Sn@@]51[Er]1[Er]6[Sn@@]74[Ag]4856[Sn@]23[Er]2[Er@]74[Sn@]182", + "composition": "Ag2Er2Sn2", + "cif_symmetrized": "data_ErAgSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 7.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ErAgSn\n_chemical_formula_sum 'Er2 Ag2 Sn2'\n_cell_volume 142.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.25 1.0\n Ag Ag1 2 0.33 0.67 0.06 1.0\n Sn Sn2 2 0.33 0.67 0.47 1.0\n", + "cif_p1": "data_ErAgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 7.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgSn\n_chemical_formula_sum 'Er2 Ag2 Sn2'\n_cell_volume 142.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.25 1.0\n Er Er1 1 0.0 0.0 0.75 1.0\n Ag Ag2 1 0.33 0.67 0.06 1.0\n Ag Ag3 1 0.67 0.33 0.56 1.0\n Sn Sn4 1 0.33 0.67 0.47 1.0\n Sn Sn5 1 0.67 0.33 0.97 1.0\n", + "zmatrix": "Er\nEr 1 3.7\nAg 1 3.1 2 117\nAg 2 3.1 1 63 3 -60\nSn 4 2.8 3 39 1 -96\nSn 4 3.0 2 63 5 117", + "mbid": "mb-log-kvrh-04931", + "atom_sequences": "Er Er Ag Ag Sn Sn", + "atom_sequences_plusplus": "Er Er Ag Ag Sn Sn 4.73 4.73 7.36 90 90 120", + "crystal_text_llm": "4.7 4.7 7.4\n90 90 120\nEr\n0.00 0.00 0.25\nEr\n0.00 0.00 0.75\nAg\n0.33 0.67 0.06\nAg\n0.67 0.33 0.56\nSn\n0.33 0.67 0.47\nSn\n0.67 0.33 0.97", + "slices": "Er Er Ag Ag Sn Sn 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - + 1 2 o - + 1 2 o o + 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o - 2 5 o o - 2 5 o + - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o " + }, + { + "local_env": "Pnnm\nYb (2a) Br[Yb](Br)(Br)(Br)(Br)Br\nBr (4g) Br[Yb].[Yb].[Yb]", + "composition": "Br4Yb2", + "cif_symmetrized": "data_YbBr2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 6.71\n_cell_length_b 6.89\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural YbBr2\n_chemical_formula_sum 'Yb2 Br4'\n_cell_volume 201.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Br Br1 4 0.22 0.82 0.5 1.0\n", + "cif_p1": "data_YbBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 6.71\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbBr2\n_chemical_formula_sum 'Yb2 Br4'\n_cell_volume 201.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Yb Yb1 1 0.0 0.0 0.0 1.0\n Br Br2 1 0.5 0.78 0.18 1.0\n Br Br3 1 0.5 0.22 0.82 1.0\n Br Br4 1 0.0 0.28 0.32 1.0\n Br Br5 1 0.0 0.72 0.68 1.0\n", + "zmatrix": "Yb\nYb 1 5.3\nBr 1 2.9 2 85\nBr 1 2.9 3 180 2 -66\nBr 1 2.9 2 25 4 -79\nBr 1 2.9 5 82 3 90", + "mbid": "mb-log-kvrh-04936", + "atom_sequences": "Yb Yb Br Br Br Br", + "atom_sequences_plusplus": "Yb Yb Br Br Br Br 4.36 6.71 6.89 90 90 90", + "crystal_text_llm": "4.4 6.7 6.9\n90 90 90\nYb\n0.50 0.50 0.50\nYb\n0.00 0.00 0.00\nBr\n0.50 0.78 0.18\nBr\n0.50 0.22 0.82\nBr\n0.00 0.28 0.32\nBr\n0.00 0.72 0.68", + "slices": "Yb Yb Br Br Br Br 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "Imma\nY (2e) [Cu]12[Y]3456[Cu]781[Cu@]16[Cu]695[Cu]4[Cu@]23[Y]2386[Cu]457[Cu@]61[Cu]192[Y]2756[Cu]4[Cu@@]32[Cu]17\nCu (4h) [Cu]1234[Y@]56[Y]783[Cu]39%102[Cu]267[Y]67%10[Cu]%10%113[Y@@]1([Y]45%10[Y@]27%11)[Cu@@]896", + "composition": "Cu4Y2", + "cif_symmetrized": "data_YCu2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.27\n_cell_length_b 6.9\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural YCu2\n_chemical_formula_sum 'Y4 Cu8'\n_cell_volume 213.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.25 0.54 1.0\n Cu Cu1 8 0.0 0.05 0.16 1.0\n", + "cif_p1": "data_YCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 78.59\n_cell_angle_beta 66.92\n_cell_angle_gamma 66.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu2\n_chemical_formula_sum 'Y2 Cu4'\n_cell_volume 106.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.54 0.71 0.21 1.0\n Y Y1 1 0.46 0.29 0.79 1.0\n Cu Cu2 1 0.16 0.29 0.39 1.0\n Cu Cu3 1 0.84 0.71 0.61 1.0\n Cu Cu4 1 0.84 0.11 0.21 1.0\n Cu Cu5 1 0.16 0.89 0.79 1.0\n", + "zmatrix": "Y\nY 1 3.5\nCu 2 2.9 1 57\nCu 1 2.9 2 57 3 -180\nCu 3 2.5 1 63 2 -75\nCu 4 2.5 2 63 1 75", + "mbid": "mb-log-kvrh-04939", + "atom_sequences": "Y Y Cu Cu Cu Cu", + "atom_sequences_plusplus": "Y Y Cu Cu Cu Cu 4.27 5.44 5.44 78 66 66", + "crystal_text_llm": "4.3 5.4 5.4\n78 66 66\nY\n0.54 0.71 0.21\nY\n0.46 0.29 0.79\nCu\n0.16 0.29 0.39\nCu\n0.84 0.71 0.61\nCu\n0.84 0.11 0.21\nCu\n0.16 0.89 0.79", + "slices": "Y Y Cu Cu Cu Cu 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 1 o + - 0 5 o o - 0 5 o o o 0 5 + o - 0 4 - + o 0 4 o o o 0 4 o + o 0 3 - o o 0 3 o o - 0 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 5 o - o 1 5 o o o 1 5 + - o 1 4 - o + 1 4 o o o 1 4 o o + 1 3 - o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 o o o 2 5 o - o 2 3 - o o 3 5 o o o 3 5 + o o 3 4 o + o 4 5 + - - " + }, + { + "local_env": "R-3m\nF (2c) F[Gd]1O[Gd]O[Gd]O1.F[Gd](F)F\nO (2c) F[Gd]O[Gd]1(O[Gd]O1)O[Gd](F)F\nGd (2c) [O][Gd](F)(F)([O])([O])[O].[F].[F]", + "composition": "F2Gd2O2", + "cif_symmetrized": "data_GdOF\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 19.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd6 O6 F6'\n_cell_volume 254.0\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 6 0.0 0.0 0.26 1.0\n O O1 6 0.0 0.0 0.38 1.0\n F F2 6 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_GdOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.85\n_cell_angle_alpha 73.53\n_cell_angle_beta 73.53\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 84.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.74 0.74 0.78 1.0\n Gd Gd1 1 0.26 0.26 0.22 1.0\n O O2 1 0.62 0.62 0.13 1.0\n O O3 1 0.38 0.38 0.87 1.0\n F F4 1 0.87 0.87 0.39 1.0\n F F5 1 0.13 0.13 0.61 1.0\n", + "zmatrix": "Gd\nGd 1 5.7\nO 2 2.3 1 53\nO 1 2.3 2 53 3 -180\nF 1 2.5 3 28 4 -180\nF 2 2.5 4 28 3 180", + "mbid": "mb-log-kvrh-04950", + "atom_sequences": "Gd Gd O O F F", + "atom_sequences_plusplus": "Gd Gd O O F F 3.89 3.89 6.85 73 73 60", + "crystal_text_llm": "3.9 3.9 6.9\n73 73 60\nGd\n0.74 0.74 0.78\nGd\n0.26 0.26 0.22\nO\n0.62 0.62 0.13\nO\n0.38 0.38 0.87\nF\n0.87 0.87 0.39\nF\n0.13 0.13 0.61", + "slices": "Gd Gd O O F F 0 3 o o o 0 3 o + o 0 3 + o o 0 2 o o + 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 2 3 o o - 2 3 + o - 2 3 o + - 2 4 o - o 2 4 - o o 2 4 o o o 3 5 o o o 3 5 + o o 3 5 o + o 4 5 + o o 4 5 o + o 4 5 + + o " + }, + { + "local_env": "I4/mmm\nCa (2c) [Ca]1[Sb]2[Ca][Sb]1[Ca][Sb]1[Ca][Sb]([Ca]2)[Ca]1.[Ca].[Ca].[Ca]\nSb (2e) [Ca][Ca][Ca][Ca][Sb]([Ca])[Ca].[Ca].[Ca].[Ca]\nCa (2e) [Sb][Ca][Sb]1[Ca][Sb][Ca][Sb][Ca][Sb][Ca]1", + "composition": "Ca4Sb2", + "cif_symmetrized": "data_Ca2Sb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 16.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca2Sb\n_chemical_formula_sum 'Ca8 Sb4'\n_cell_volume 384.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.17 1.0\n Ca Ca1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ca2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 9.03\n_cell_angle_alpha 105.38\n_cell_angle_beta 105.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Sb\n_chemical_formula_sum 'Ca4 Sb2'\n_cell_volume 192.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.32 0.32 0.64 1.0\n Ca Ca1 1 0.67 0.67 0.34 1.0\n Ca Ca2 1 0.49 0.99 0.99 1.0\n Ca Ca3 1 0.99 0.49 0.99 1.0\n Sb Sb4 1 0.13 0.13 0.26 1.0\n Sb Sb5 1 0.86 0.86 0.72 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 1 3.8 2 96\nCa 3 3.4 1 63 2 -93\nSb 1 3.2 2 53 3 153\nSb 2 3.2 3 24 4 -48", + "mbid": "mb-log-kvrh-04954", + "atom_sequences": "Ca Ca Ca Ca Sb Sb", + "atom_sequences_plusplus": "Ca Ca Ca Ca Sb Sb 4.79 4.79 9.03 105 105 90", + "crystal_text_llm": "4.8 4.8 9.0\n105 105 90\nCa\n0.32 0.32 0.64\nCa\n0.67 0.67 0.34\nCa\n0.49 0.99 0.99\nCa\n0.99 0.49 0.99\nSb\n0.13 0.13 0.26\nSb\n0.86 0.86 0.72", + "slices": "Ca Ca Ca Ca Sb Sb 0 4 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 1 2 o - - 1 2 o o - 1 3 - o - 1 3 o o - 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 5 o o o 2 5 - o o 2 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o + + 2 4 + + + 3 5 o - o 3 5 o o o 3 4 + o + 3 4 + + + " + }, + { + "local_env": "Pm-3m\nB (6e) [B][B]12B3B1[B]B23\nCe (1b)", + "composition": "B6Ce", + "cif_symmetrized": "data_CeB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeB6\n_chemical_formula_sum 'Ce1 B6'\n_cell_volume 69.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n B B1 6 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_CeB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeB6\n_chemical_formula_sum 'Ce1 B6'\n_cell_volume 69.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.7 1.0\n B B1 1 0.0 0.0 0.3 1.0\n B B2 1 0.0 0.7 0.0 1.0\n B B3 1 0.0 0.3 0.0 1.0\n B B4 1 0.3 0.0 0.0 1.0\n B B5 1 0.7 0.0 0.0 1.0\n", + "zmatrix": "Ce\nB 1 3.0\nB 2 1.6 1 74\nB 1 3.0 3 62 2 -131\nB 4 1.6 3 23 1 127\nB 3 1.8 5 60 1 -80\nB 6 1.6 1 74 3 -149", + "mbid": "mb-log-kvrh-04974", + "atom_sequences": "Ce B B B B B B", + "atom_sequences_plusplus": "Ce B B B B B B 4.11 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nCe\n0.50 0.50 0.50\nB\n0.00 0.00 0.70\nB\n0.00 0.00 0.30\nB\n0.00 0.70 0.00\nB\n0.00 0.30 0.00\nB\n0.30 0.00 0.00\nB\n0.70 0.00 0.00", + "slices": "Ce B B B B B B 0 5 o o o 0 5 o o + 0 5 o + o 0 5 o + + 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o o 0 4 o o + 0 4 + o o 0 4 + o + 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 6 o o o 0 6 o o + 0 6 o + o 0 6 o + + 1 6 - o + 1 3 o - + 1 2 o o o 1 5 o o + 1 4 o o + 2 6 - o o 2 3 o - o 2 5 o o o 2 4 o o o 3 6 - + o 3 4 o o o 3 5 o + o 4 6 - o o 4 5 o o o 5 6 o o o " + }, + { + "local_env": "C2/m\nC (1d) [Fe]C#[Fe]\nFe (2i) [C][Fe]([Si])([Si])[Si]\nTb (2i) [Si][Fe][Si][Tb]1([C])([C])([Si])[Si][Fe][Si]1\nSi (2i) [Tb][Si]12([Tb])([Tb])[Fe]3[Fe]1[Tb]1[Tb]([Fe]23)[Si]1", + "composition": "CFe2Si2Tb2", + "cif_symmetrized": "data_Tb2Fe2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.6\n_cell_length_b 3.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 129.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Tb2Fe2Si2C\n_chemical_formula_sum 'Tb4 Fe4 Si4 C2'\n_cell_volume 217.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.06 0.0 0.79 1.0\n Fe Fe1 4 0.2 0.5 0.6 1.0\n Si Si2 4 0.16 0.5 0.22 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Tb2Fe2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 5.65\n_cell_length_c 5.66\n_cell_angle_alpha 73.53\n_cell_angle_beta 69.64\n_cell_angle_gamma 69.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2Fe2Si2C\n_chemical_formula_sum 'Tb2 Fe2 Si2 C1'\n_cell_volume 108.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.06 0.67 0.21 1.0\n Tb Tb1 1 0.94 0.33 0.79 1.0\n Fe Fe2 1 0.3 0.81 0.6 1.0\n Fe Fe3 1 0.7 0.19 0.4 1.0\n Si Si4 1 0.66 0.89 0.78 1.0\n Si Si5 1 0.34 0.11 0.22 1.0\n C C6 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tb\nTb 1 5.2\nFe 1 3.0 2 36\nFe 2 3.0 1 36 3 -180\nSi 3 2.3 2 63 4 -160\nSi 4 2.3 1 63 3 160\nC 3 1.8 4 0 2 -122", + "mbid": "mb-log-kvrh-04984", + "atom_sequences": "Tb Tb Fe Fe Si Si C", + "atom_sequences_plusplus": "Tb Tb Fe Fe Si Si C 3.94 5.65 5.66 73 69 69", + "crystal_text_llm": "3.9 5.7 5.7\n73 69 69\nTb\n0.06 0.67 0.21\nTb\n0.94 0.33 0.79\nFe\n0.30 0.81 0.60\nFe\n0.70 0.19 0.40\nSi\n0.66 0.89 0.78\nSi\n0.34 0.11 0.22\nC\n0.50 0.50 0.50", + "slices": "Tb Tb Fe Fe Si Si C 0 3 - o o 0 3 - + o 0 3 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 - o - 0 4 - o o 0 4 o o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 o o + 1 5 + o o 1 5 + o + 1 6 o o o 1 6 + o o 1 2 o o o 1 2 + - o 1 2 + o o 2 6 o o o 2 4 o o o 2 4 - o o 2 5 o + o 3 6 o o o 3 4 o - o 3 5 + o o 3 5 o o o 4 5 o + + " + }, + { + "local_env": "I4/mmm\nPt (1a) [PtH4]\nNa (2d) [H].[H].[H].[H].[H].[H].[H].[H].[Na]\nH (4h) [PtH]", + "composition": "H4Na2Pt", + "cif_symmetrized": "data_Na2H4Pt\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 6.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na2H4Pt\n_chemical_formula_sum 'Na4 H8 Pt2'\n_cell_volume 188.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n H H1 8 0.22 0.22 0.0 1.0\n Pt Pt2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na2H4Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 116.71\n_cell_angle_beta 116.71\n_cell_angle_gamma 95.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2H4Pt\n_chemical_formula_sum 'Na2 H4 Pt1'\n_cell_volume 94.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n H H2 1 0.22 0.22 0.44 1.0\n H H3 1 0.78 0.78 0.56 1.0\n H H4 1 0.22 0.78 0.0 1.0\n H H5 1 0.78 0.22 0.0 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.7\nH 1 2.5 2 42\nH 1 2.5 2 42 3 -180\nH 2 2.5 4 71 3 -120\nH 1 2.5 4 71 5 68\nPt 3 1.7 1 95 2 95", + "mbid": "mb-log-kvrh-05000", + "atom_sequences": "Na Na H H H H Pt", + "atom_sequences_plusplus": "Na Na H H H H Pt 5.03 5.03 5.03 116 116 95", + "crystal_text_llm": "5.0 5.0 5.0\n116 116 95\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nH\n0.22 0.22 0.44\nH\n0.78 0.78 0.56\nH\n0.22 0.78 0.00\nH\n0.78 0.22 0.00\nPt\n0.00 0.00 0.00", + "slices": "Na Na H H H H Pt 0 4 o - o 0 4 + o + 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o - o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o + + 1 2 o + o 1 2 o o o 1 4 o o o 1 4 o o + 1 3 - o o 1 3 o o o 2 6 o o o 3 6 + + + 4 6 o + o 5 6 + o o " + }, + { + "local_env": "Immm\nNb (1b) B1=BB2[B]B([B]1)[Nb@@]12B2[B]B=BB1[B]2\nNb (2i) B12B3[Nb]4562B1[Nb@@]12[Nb@@]73[B@]31[Nb@@]17B6B4B5[Nb@@]231\nB (2i) [Nb]12[Nb]345[B@]67[Nb]89%102[Nb]2%11%121[B@]3([Nb]152[Nb]468[Nb@]%10%121)[B@]79%11\nB (2j) [Nb]12345[Nb]678[B@@]94[B@@]43[B@@]56[Nb@@]37[Nb@]52[Nb@]21[Nb]893[B@@]452", + "composition": "B4Nb3", + "cif_symmetrized": "data_Nb3B4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.16\n_cell_length_b 3.32\n_cell_length_c 14.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Nb3B4\n_chemical_formula_sum 'Nb6 B8'\n_cell_volume 148.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.19 1.0\n Nb Nb1 2 0.0 0.5 0.5 1.0\n B B2 4 0.0 0.0 0.37 1.0\n B B3 4 0.0 0.5 0.06 1.0\n", + "cif_p1": "data_Nb3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.32\n_cell_length_c 7.45\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb3B4\n_chemical_formula_sum 'Nb3 B4'\n_cell_volume 74.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.5 0.0 0.0 1.0\n Nb Nb1 1 0.19 0.19 0.37 1.0\n Nb Nb2 1 0.81 0.81 0.63 1.0\n B B3 1 0.37 0.37 0.74 1.0\n B B4 1 0.63 0.63 0.26 1.0\n B B5 1 0.94 0.44 0.87 1.0\n B B6 1 0.06 0.56 0.13 1.0\n", + "zmatrix": "Nb\nNb 1 3.1\nNb 2 2.9 1 105\nB 3 2.4 2 57 1 -157\nB 2 2.4 1 53 3 24\nB 4 1.8 3 67 2 138\nB 5 1.8 2 67 1 70", + "mbid": "mb-log-kvrh-05005", + "atom_sequences": "Nb Nb Nb B B B B", + "atom_sequences_plusplus": "Nb Nb Nb B B B B 3.16 3.32 7.45 102 102 90", + "crystal_text_llm": "3.2 3.3 7.4\n102 102 90\nNb\n0.50 0.00 0.00\nNb\n0.19 0.19 0.37\nNb\n0.81 0.81 0.63\nB\n0.37 0.37 0.74\nB\n0.63 0.63 0.26\nB\n0.94 0.44 0.87\nB\n0.06 0.56 0.13", + "slices": "Nb Nb Nb B B B B 0 3 o - - 0 3 o o - 0 5 - - - 0 5 - o - 0 5 o - - 0 5 o o - 0 6 o - o 0 6 o o o 0 6 + - o 0 6 + o o 0 4 o - o 0 4 o o o 1 6 o - o 1 6 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 o o o 2 4 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 o + o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 5 6 + o + " + }, + { + "local_env": "I4/mmm\nCa (1a) [As]12[As]3[Co@]45[Co@]63[As]3[As]7[Co@]81[Co@]12[As]2[Co@]91[Co@]78[As]9[As]1[Co@]5([As]42)[Co@]631.[Ca]\nCo (2d) [Co]1[As]2[Co]3[Co]4562[As]1[Co]4[As]6[Co][As]35\nAs (2e) [Ca]1[As]2[Ca][Co]34([Co@]51[Co]1[Ca][Co@]41[As]35)[Ca]2", + "composition": "As2CaCo2", + "cif_symmetrized": "data_Ca(CoAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 10.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(CoAs)2\n_chemical_formula_sum 'Ca2 Co4 As4'\n_cell_volume 166.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ca(CoAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.91\n_cell_angle_alpha 109.81\n_cell_angle_beta 109.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CoAs)2\n_chemical_formula_sum 'Ca1 Co2 As2'\n_cell_volume 83.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n As As3 1 0.37 0.37 0.73 1.0\n As As4 1 0.63 0.63 0.27 1.0\n", + "zmatrix": "Ca\nCo 1 3.3\nCo 2 2.8 1 64\nAs 2 2.3 3 53 1 102\nAs 3 2.3 2 53 1 78", + "mbid": "mb-log-kvrh-05011", + "atom_sequences": "Ca Co Co As As", + "atom_sequences_plusplus": "Ca Co Co As As 4.01 4.01 5.91 109 109 90", + "crystal_text_llm": "4.0 4.0 5.9\n109 109 90\nCa\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nAs\n0.37 0.37 0.73\nAs\n0.63 0.63 0.27", + "slices": "Ca Co Co As As 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Ga]12[Ga]3[Ga]4[Ga]1[Ga]1[Sc]56[Ga]2[Ga]2[Ga]([Ga]35)[Ga]([Ga]46)[Ga]12\nV (2d) [Ga]1[Ga]2[V]341[V]152([Ga]4[Ga]3)[Ga]2[Ga]1[V]152[Ga][Ga]1\nGa (4h) [Sc]1[V]234[Ga]5[V@@]64[Sc]4[V]78([V]91([Sc]2[Ga]39)[Ga]7[Ga]58)[Ga]64", + "composition": "Ga4ScV2", + "cif_symmetrized": "data_Sc(VGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc(VGa2)2\n_chemical_formula_sum 'Sc2 V4 Ga8'\n_cell_volume 220.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n V V1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Sc(VGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.29\n_cell_length_c 5.29\n_cell_angle_alpha 75.98\n_cell_angle_beta 60.51\n_cell_angle_gamma 60.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(VGa2)2\n_chemical_formula_sum 'Sc1 V2 Ga4'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n V V1 1 0.25 0.5 0.5 1.0\n V V2 1 0.75 0.5 0.5 1.0\n Ga Ga3 1 0.7 0.0 0.6 1.0\n Ga Ga4 1 0.3 0.0 0.4 1.0\n Ga Ga5 1 0.7 0.6 0.0 1.0\n Ga Ga6 1 0.3 0.4 0.0 1.0\n", + "zmatrix": "Sc\nV 1 5.1\nV 2 2.6 1 140\nGa 3 2.7 2 61 1 -56\nGa 2 2.7 4 62 1 10\nGa 3 2.7 2 61 4 113\nGa 5 2.6 2 61 6 -44", + "mbid": "mb-log-kvrh-05024", + "atom_sequences": "Sc V V Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sc V V Ga Ga Ga Ga 5.2 5.29 5.29 75 60 60", + "crystal_text_llm": "5.2 5.3 5.3\n75 60 60\nSc\n0.00 0.00 0.00\nV\n0.25 0.50 0.50\nV\n0.75 0.50 0.50\nGa\n0.70 0.00 0.60\nGa\n0.30 0.00 0.40\nGa\n0.70 0.60 0.00\nGa\n0.30 0.40 0.00", + "slices": "Sc V V Ga Ga Ga Ga 0 5 - - o 0 5 o - o 0 5 - o o 0 2 - - o 0 2 o - - 0 2 - o - 0 2 - o o 0 6 - o o 0 6 o - o 0 6 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 4 o o o 1 4 o + o 1 3 - + o 1 3 o o o 1 2 - o o 1 2 o o o 1 5 - o + 1 5 o o o 1 6 o o o 1 6 o o + 2 3 o o o 2 3 o + o 2 6 o o + 2 6 + o o 2 4 o + o 2 4 + o o 2 5 o o o 2 5 o o + 3 5 o - + 3 4 o o o 3 4 + o o 3 6 o o + 4 5 o - o 4 6 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "P4/mmm\nPt (1a) [Pt@@]123[Pt@@]45[Zn]672[Pt@@]28[Zn]9%105[Pt@]54[Pt@]41[Zn]1%113[Pt@]62[Pt]23%11[Zn]654[Pt]7912[Pt]8%1036\nP (1b) [Pt]12[Pt]3[Pt]4[Pt@@]51[Pt@]16[Pt@@]72[Pt@]23P517[Pt@]462\nZn (1c) [Pt@@]123[Pt@@]45[Pt]672[Pt@]28[Pt]9%105[Pt@]54[Pt@]41[Pt]1%113[Pt@]62[Pt]23%11[Pt]654[Zn]7912[Pt]8%1036\nPt (4i) [Pt]1[P@]23[Pt@@]45[Pt]6783[P@@]31[Pt@]17[Zn@]79[Pt@@]26[Pt@]47[Zn@@]25[Pt@]83[Pt@@]192", + "composition": "PPt5Zn", + "cif_symmetrized": "data_ZnPPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZnPPt5\n_chemical_formula_sum 'Zn1 P1 Pt5'\n_cell_volume 107.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.29 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnPPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPPt5\n_chemical_formula_sum 'Zn1 P1 Pt5'\n_cell_volume 107.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.5 0.29 1.0\n Pt Pt3 1 0.0 0.5 0.71 1.0\n Pt Pt4 1 0.5 0.0 0.29 1.0\n Pt Pt5 1 0.5 0.0 0.71 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nP 1 4.5\nPt 2 2.4 1 35\nPt 2 2.4 3 73 1 130\nPt 2 2.4 3 69 1 9\nPt 2 2.4 4 69 5 62\nPt 1 2.8 3 61 5 72", + "mbid": "mb-log-kvrh-05029", + "atom_sequences": "Zn P Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Zn P Pt Pt Pt Pt Pt 3.93 3.93 7.0 90 90 90", + "crystal_text_llm": "3.9 3.9 7.0\n90 90 90\nZn\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPt\n0.00 0.50 0.29\nPt\n0.00 0.50 0.71\nPt\n0.50 0.00 0.29\nPt\n0.50 0.00 0.71\nPt\n0.00 0.00 0.00", + "slices": "Zn P Pt Pt Pt Pt Pt 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "R-3\nGe (2c) [Ge][Ge]([Te])([Te])[Te]\nCr (2c) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTe (6f) [Cr][Te][Ge].[Cr]", + "composition": "Cr2Ge2Te6", + "cif_symmetrized": "data_CrGeTe3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 21.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CrGeTe3\n_chemical_formula_sum 'Cr6 Ge6 Te18'\n_cell_volume 902.98\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 6 0.0 0.0 0.33 1.0\n Ge Ge1 6 0.0 0.0 0.06 1.0\n Te Te2 18 0.0 0.37 0.92 1.0\n", + "cif_p1": "data_CrGeTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.3\n_cell_length_b 8.3\n_cell_length_c 8.3\n_cell_angle_alpha 49.25\n_cell_angle_beta 49.25\n_cell_angle_gamma 49.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeTe3\n_chemical_formula_sum 'Cr2 Ge2 Te6'\n_cell_volume 300.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr6 1 0.33 0.33 0.33 1.0\n Cr Cr7 1 0.67 0.67 0.67 1.0\n Ge Ge8 1 0.06 0.06 0.06 1.0\n Ge Ge9 1 0.94 0.94 0.94 1.0\n Te Te0 1 0.92 0.55 0.29 1.0\n Te Te1 1 0.29 0.92 0.55 1.0\n Te Te2 1 0.55 0.29 0.92 1.0\n Te Te3 1 0.08 0.45 0.71 1.0\n Te Te4 1 0.71 0.08 0.45 1.0\n Te Te5 1 0.45 0.71 0.08 1.0\n", + "zmatrix": "Cr\nCr 1 7.3\nGe 1 6.1 2 180\nGe 2 6.1 1 180 3 90\nTe 2 2.8 1 52 4 125\nTe 2 2.8 5 86 1 -43\nTe 2 2.8 5 86 6 86\nTe 1 2.8 6 44 7 70\nTe 1 2.8 8 86 7 16\nTe 1 2.8 8 86 9 -86", + "mbid": "mb-log-kvrh-05034", + "atom_sequences": "Cr Cr Ge Ge Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cr Cr Ge Ge Te Te Te Te Te Te 8.3 8.3 8.3 49 49 49", + "crystal_text_llm": "8.3 8.3 8.3\n49 49 49\nCr\n0.33 0.33 0.33\nCr\n0.67 0.67 0.67\nGe\n0.06 0.06 0.06\nGe\n0.94 0.94 0.94\nTe\n0.92 0.55 0.29\nTe\n0.29 0.92 0.55\nTe\n0.55 0.29 0.92\nTe\n0.08 0.45 0.71\nTe\n0.71 0.08 0.45\nTe\n0.45 0.71 0.08", + "slices": "Cr Cr Ge Ge Te Te Te Te Te Te 0 5 o - o 0 4 - o o 0 7 o o o 0 6 o o - 0 8 o o o 0 9 o o o 1 6 o o o 1 5 o o o 1 9 o o + 1 4 o o o 1 7 + o o 1 8 o + o 2 3 - - - 2 8 - o o 2 9 o - o 2 7 o o - 3 4 o o + 3 6 o + o 3 5 + o o " + }, + { + "local_env": "R-3m\nPd (1a) [O][Pd][O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Pd]", + "composition": "CoO2Pd", + "cif_symmetrized": "data_CoPdO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.86\n_cell_length_b 2.86\n_cell_length_c 17.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoPdO2\n_chemical_formula_sum 'Co3 Pd3 O6'\n_cell_volume 126.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 -0.0 -0.0 0.5 1.0\n Pd Pd1 3 -0.0 -0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CoPdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19\n_cell_length_b 6.19\n_cell_length_c 6.19\n_cell_angle_alpha 26.74\n_cell_angle_beta 26.74\n_cell_angle_gamma 26.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPdO2\n_chemical_formula_sum 'Co1 Pd1 O2'\n_cell_volume 42.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co3 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 1.0 1.0 1.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O2 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Co\nPd 1 8.9\nO 2 2.0 1 0\nO 1 6.9 3 180 2 -90", + "mbid": "mb-log-kvrh-05037", + "atom_sequences": "Co Pd O O", + "atom_sequences_plusplus": "Co Pd O O 6.19 6.19 6.19 26 26 26", + "crystal_text_llm": "6.2 6.2 6.2\n26 26 26\nCo\n0.50 0.50 0.50\nPd\n1.00 1.00 1.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Co Pd O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 + + + " + }, + { + "local_env": "P-62m\nSi (1a) [Li][Si]([Li])([Li])([Li])([Li])[Li].[Y].[Y].[Y]\nSi (2d) [Li][Si]12([Li])([Li])[Y]3[Y][Y]3[Y]3[Y]1[Y]23\nY (3f) [Li][Si@]12[Y]3[Y]1[Si@@]3([Y]12([Si]2[Y]3[Si]1[Y]23)[Si]([Li])([Li])([Li])[Li])[Li]\nLi (3g) [Li][Si]1([Li])([Li])[Y]2[Y@]34[Y]1[Si@]14[Y@@]45[Si@@]23[Y]4[Si][Y]15", + "composition": "Li3Si3Y3", + "cif_symmetrized": "data_LiYSi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LiYSi\n_chemical_formula_sum 'Li3 Y3 Si3'\n_cell_volume 181.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.23 0.5 1.0\n Y Y1 3 0.0 0.58 0.0 1.0\n Si Si2 2 0.33 0.67 0.5 1.0\n Si Si3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiYSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYSi\n_chemical_formula_sum 'Li3 Y3 Si3'\n_cell_volume 181.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.5 1.0\n Li Li1 1 0.77 0.77 0.5 1.0\n Li Li2 1 0.0 0.23 0.5 1.0\n Y Y6 1 0.0 0.58 0.0 1.0\n Y Y7 1 0.58 0.0 0.0 1.0\n Y Y8 1 0.42 0.42 0.0 1.0\n Si Si3 1 0.33 0.67 0.5 1.0\n Si Si4 1 0.67 0.33 0.5 1.0\n Si Si5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 1 2.8 2 73\nY 3 3.2 2 80 1 -138\nY 1 3.2 2 80 3 138\nY 2 3.2 1 44 3 -71\nSi 2 2.8 3 30 6 109\nSi 2 2.8 1 30 6 -109\nSi 1 2.7 3 58 6 -67", + "mbid": "mb-log-kvrh-05045", + "atom_sequences": "Li Li Li Y Y Y Si Si Si", + "atom_sequences_plusplus": "Li Li Li Y Y Y Si Si Si 7.03 7.03 4.23 90 90 120", + "crystal_text_llm": "7.0 7.0 4.2\n90 90 119\nLi\n0.23 0.00 0.50\nLi\n0.77 0.77 0.50\nLi\n0.00 0.23 0.50\nY\n0.00 0.58 0.00\nY\n0.58 0.00 0.00\nY\n0.42 0.42 0.00\nSi\n0.33 0.67 0.50\nSi\n0.67 0.33 0.50\nSi\n0.00 0.00 0.00", + "slices": "Li Li Li Y Y Y Si Si Si 0 1 - - o 0 8 o o o 0 8 o o + 0 2 o o o 0 6 o - o 0 4 o o o 0 4 o o + 0 7 o o o 0 3 o - + 0 3 o - o 0 5 o o + 0 5 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 8 + + o 1 8 + + + 1 2 + + o 1 3 + o + 1 3 + o o 1 4 o + + 1 4 o + o 2 3 o o o 2 3 o o + 2 7 - o o 2 8 o o o 2 8 o o + 2 6 o o o 2 4 - o + 2 4 - o o 2 5 o o + 2 5 o o o 3 7 - o - 3 7 - o o 3 5 - o o 3 5 o o o 3 4 - o o 3 4 o + o 3 8 o + o 3 6 o o - 3 6 o o o 4 6 o - - 4 6 o - o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 o - o 4 8 + o o 5 8 o o o 5 6 o o - 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "R-3\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Ti].[Mn][Mn]", + "composition": "Mn2O6Ti2", + "cif_symmetrized": "data_TiMnO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.2\n_cell_length_b 5.2\n_cell_length_c 14.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiMnO3\n_chemical_formula_sum 'Ti6 Mn6 O18'\n_cell_volume 337.75\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.15 1.0\n Mn Mn1 6 0.0 0.0 0.36 1.0\n O O2 18 0.01 0.38 0.42 1.0\n", + "cif_p1": "data_TiMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 5.67\n_cell_angle_alpha 54.53\n_cell_angle_beta 54.53\n_cell_angle_gamma 54.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMnO3\n_chemical_formula_sum 'Ti2 Mn2 O6'\n_cell_volume 112.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.85 0.85 0.85 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Mn Mn8 1 0.64 0.64 0.64 1.0\n Mn Mn9 1 0.36 0.36 0.36 1.0\n O O0 1 0.04 0.79 0.44 1.0\n O O1 1 0.79 0.44 0.04 1.0\n O O2 1 0.44 0.04 0.79 1.0\n O O3 1 0.96 0.21 0.56 1.0\n O O4 1 0.56 0.96 0.21 1.0\n O O5 1 0.21 0.56 0.96 1.0\n", + "zmatrix": "Ti\nTi 1 10.2\nMn 1 3.1 2 0\nMn 2 3.1 3 0 1 0\nO 4 2.1 3 65 2 -134\nO 4 2.1 5 103 3 -53\nO 4 2.1 5 103 6 107\nO 3 2.1 7 53 6 -68\nO 3 2.1 5 53 6 68\nO 3 2.1 5 53 7 -68", + "mbid": "mb-log-kvrh-05051", + "atom_sequences": "Ti Ti Mn Mn O O O O O O", + "atom_sequences_plusplus": "Ti Ti Mn Mn O O O O O O 5.67 5.67 5.67 54 54 54", + "crystal_text_llm": "5.7 5.7 5.7\n54 54 54\nTi\n0.85 0.85 0.85\nTi\n0.15 0.15 0.15\nMn\n0.64 0.64 0.64\nMn\n0.36 0.36 0.36\nO\n0.04 0.79 0.44\nO\n0.79 0.44 0.04\nO\n0.44 0.04 0.79\nO\n0.96 0.21 0.56\nO\n0.56 0.96 0.21\nO\n0.21 0.56 0.96", + "slices": "Ti Ti Mn Mn O O O O O O 0 5 o o + 0 6 o + o 0 8 o o + 0 4 + o o 0 9 + o o 0 7 o + o 1 4 o - o 1 5 - o o 1 7 - o o 1 6 o o - 1 8 o - o 1 9 o o - 2 9 o o o 2 6 o + o 2 7 o o o 2 5 o o + 2 8 o o o 2 4 + o o 3 7 - o o 3 6 o o o 3 9 o o - 3 4 o o o 3 8 o - o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nY (2c) [Hg][Y]([Hg])([Hg])([Hg])([Hg])[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (6h) [Hg][Y]123[Hg][Y]456[Hg]2[Y]27([Hg]1)[Hg]34[Y]([Hg]5)([Hg]62)([Hg]7)[Hg]", + "composition": "Hg6Y2", + "cif_symmetrized": "data_YHg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.66\n_cell_length_b 6.66\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YHg3\n_chemical_formula_sum 'Y2 Hg6'\n_cell_volume 193.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.33 0.67 0.25 1.0\n Hg Hg1 6 0.17 0.33 0.75 1.0\n", + "cif_p1": "data_YHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 6.66\n_cell_length_c 6.66\n_cell_angle_alpha 120.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHg3\n_chemical_formula_sum 'Y2 Hg6'\n_cell_volume 193.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.75 0.67 0.33 1.0\n Y Y1 1 0.25 0.33 0.67 1.0\n Hg Hg2 1 0.75 0.17 0.33 1.0\n Hg Hg3 1 0.75 0.17 0.83 1.0\n Hg Hg4 1 0.75 0.67 0.83 1.0\n Hg Hg5 1 0.25 0.83 0.67 1.0\n Hg Hg6 1 0.25 0.83 0.17 1.0\n Hg Hg7 1 0.25 0.33 0.17 1.0\n", + "zmatrix": "Y\nY 1 4.6\nHg 2 3.2 1 46\nHg 2 3.2 3 64 1 -126\nHg 2 3.2 1 46 3 93\nHg 5 3.2 1 58 2 -58\nHg 1 3.2 6 64 3 126\nHg 3 3.2 1 58 2 58", + "mbid": "mb-log-kvrh-05058", + "atom_sequences": "Y Y Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Y Y Hg Hg Hg Hg Hg Hg 5.04 6.66 6.66 120 90 90", + "crystal_text_llm": "5.0 6.7 6.7\n120 90 90\nY\n0.75 0.67 0.33\nY\n0.25 0.33 0.67\nHg\n0.75 0.17 0.33\nHg\n0.75 0.17 0.83\nHg\n0.75 0.67 0.83\nHg\n0.25 0.83 0.67\nHg\n0.25 0.83 0.17\nHg\n0.25 0.33 0.17", + "slices": "Y Y Hg Hg Hg Hg Hg Hg 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o - 0 3 o + o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 2 - o o 1 2 o o o 1 3 - o o 1 3 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 6 o - o 1 6 o o + 1 5 o - o 1 5 o o o 2 6 o - o 2 6 + - o 2 7 o o o 2 7 + o o 2 4 o - - 2 4 o o o 2 3 o o - 2 3 o o o 3 5 o - o 3 5 + - o 3 7 o o + 3 7 + o + 3 4 o - o 3 4 o o o 4 5 o o o 4 5 + o o 4 6 o o + 4 6 + o + 5 7 o o o 5 7 o + + 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o " + }, + { + "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (2c) [Na][Rh]O[Rh].[Na][Rh][Na]", + "composition": "NaO2Rh", + "cif_symmetrized": "data_NaRhO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 15.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaRhO2\n_chemical_formula_sum 'Na3 Rh3 O6'\n_cell_volume 135.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Rh Rh1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_NaRhO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 33.57\n_cell_angle_beta 33.57\n_cell_angle_gamma 33.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRhO2\n_chemical_formula_sum 'Na1 Rh1 O2'\n_cell_volume 45.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.5 0.5 0.5 1.0\n O O0 1 0.77 0.77 0.77 1.0\n O O1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Na\nRh 1 7.8\nO 2 4.1 1 180\nO 1 3.6 2 0 3 0", + "mbid": "mb-log-kvrh-05064", + "atom_sequences": "Na Rh O O", + "atom_sequences_plusplus": "Na Rh O O 5.49 5.49 5.49 33 33 33", + "crystal_text_llm": "5.5 5.5 5.5\n33 33 33\nNa\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.77 0.77 0.77\nO\n0.23 0.23 0.23", + "slices": "Na Rh O O 0 3 o - o 0 3 - o o 0 3 o o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "P4/nmm\nSi (2a) [Zr]12[Si]3[Zr]4[Zr@@]56[Si]1[Si]1735[Zr@@]2([Si]41)[Si]67\nCu (2b) [Zr]12[Zr]3[Cu]456[Zr]7[Cu@@]82[As]2[Cu@]91[Zr]7[Cu]173[As]9[Cu]627([As]48)[As]51\nAs (2c) [As]12[Cu]345[Cu]672[Cu]281[Cu@@]14[Zr@]43[Zr@]56[Zr@]78[Zr@]214\nZr (2c) [As][Zr]1([As])([As])([As])[Si]2[Si]1[Si][Si]2", + "composition": "As2Cu2Si2Zr2", + "cif_symmetrized": "data_ZrCuSiAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrCuSiAs\n_chemical_formula_sum 'Zr2 Cu2 Si2 As2'\n_cell_volume 130.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.78 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n Cu Cu2 2 0.0 0.0 0.5 1.0\n As As3 2 0.0 0.5 0.32 1.0\n", + "cif_p1": "data_ZrCuSiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuSiAs\n_chemical_formula_sum 'Zr2 Cu2 Si2 As2'\n_cell_volume 130.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.75 0.75 0.78 1.0\n Zr Zr7 1 0.25 0.25 0.22 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.25 0.75 0.0 1.0\n Si Si1 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.32 1.0\n As As5 1 0.25 0.25 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 6.0\nCu 2 3.3 1 24\nCu 3 2.6 2 66 1 0\nSi 2 2.8 4 105 3 -130\nSi 5 2.6 2 63 3 81\nAs 3 2.5 4 59 2 63\nAs 3 2.5 4 59 1 63", + "mbid": "mb-log-kvrh-05088", + "atom_sequences": "Zr Zr Cu Cu Si Si As As", + "atom_sequences_plusplus": "Zr Zr Cu Cu Si Si As As 3.68 3.68 9.67 90 90 90", + "crystal_text_llm": "3.7 3.7 9.7\n90 90 90\nZr\n0.75 0.75 0.78\nZr\n0.25 0.25 0.22\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSi\n0.25 0.75 0.00\nSi\n0.75 0.25 0.00\nAs\n0.75 0.75 0.32\nAs\n0.25 0.25 0.68", + "slices": "Zr Zr Cu Cu Si Si As As 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 + o o 0 4 o o + 0 4 + o + 0 2 o o o 0 2 o + o 0 5 o o + 0 5 o + + 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o - o 1 3 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 7 o o o 2 7 + o o 2 6 o - o 2 6 o o o 3 6 - o o 3 6 o o o 3 7 o o o 3 7 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nRh (1a) [Ir@@]123[Ir@@]45[Ir@]61[Ir]178[Ir@]94[Ir]4%105[Ir]5%113[Ir@]32[Ir]261[Ir]163[Ir@@]45[Ir]896[Rh]7%10%1121\nIr (1b) [Ir]1234[Ir]567[Rh@]83[Ir]39%10[Rh@]%112[Ir@@]21[Ir@@]16[Rh@]67[Ir]78%10[Ir]8453[Ir]39%11[Rh@]21[Ir]6783\nIr (2d) [Rh]1234[Ir]567[Ir@@]82[Ir]29%10[Ir@]%111[Ir@]13[Rh]3%126[Ir]6452[Rh]28%10[Ir@@]73[Ir]362[Rh@@]9%11[Ir@@]1%123", + "composition": "Ir3Rh", + "cif_symmetrized": "data_Ir3Rh\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ir3Rh\n_chemical_formula_sum 'Ir6 Rh2'\n_cell_volume 115.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 4 0.0 0.5 0.25 1.0\n Ir Ir1 2 0.0 0.0 0.5 1.0\n Rh Rh2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ir3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 131.8\n_cell_angle_beta 131.8\n_cell_angle_gamma 70.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir3Rh\n_chemical_formula_sum 'Ir3 Rh1'\n_cell_volume 57.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.75 0.25 0.5 1.0\n Ir Ir1 1 0.25 0.75 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ir\nIr 1 2.7\nIr 1 2.7 2 60\nRh 1 2.7 2 60 3 -109", + "mbid": "mb-log-kvrh-05105", + "atom_sequences": "Ir Ir Ir Rh", + "atom_sequences_plusplus": "Ir Ir Ir Rh 4.74 4.74 4.74 131 131 70", + "crystal_text_llm": "4.7 4.7 4.7\n131 131 70\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50\nIr\n0.50 0.50 0.00\nRh\n0.00 0.00 0.00", + "slices": "Ir Ir Ir Rh 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [P][Ni]([P])([P])([P])([P])[P]\nMo (2b) [P][Mo]([P])([P])([P])([P])[P]\nP (4f) [Ni][Mo@]12[Mo@]34[Mo@]51P23([Ni]4)[Ni]5", + "composition": "Mo2Ni2P4", + "cif_symmetrized": "data_NiMoP2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 11.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiMoP2\n_chemical_formula_sum 'Ni2 Mo2 P4'\n_cell_volume 108.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Mo Mo1 2 0.0 0.0 0.25 1.0\n P P2 4 0.33 0.67 0.39 1.0\n", + "cif_p1": "data_NiMoP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 11.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoP2\n_chemical_formula_sum 'Ni2 Mo2 P4'\n_cell_volume 108.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni4 1 0.0 0.0 0.0 1.0\n Ni Ni5 1 0.0 0.0 0.5 1.0\n Mo Mo6 1 0.0 0.0 0.75 1.0\n Mo Mo7 1 0.0 0.0 0.25 1.0\n P P0 1 0.33 0.67 0.39 1.0\n P P1 1 0.67 0.33 0.89 1.0\n P P2 1 0.33 0.67 0.11 1.0\n P P3 1 0.67 0.33 0.61 1.0\n", + "zmatrix": "Ni\nNi 1 5.6\nMo 2 2.8 1 180\nMo 1 2.8 2 0 3 0\nP 2 2.3 4 57 3 0\nP 3 2.5 2 129 5 -60\nP 1 2.3 4 57 5 0\nP 2 2.3 3 57 6 0", + "mbid": "mb-log-kvrh-05114", + "atom_sequences": "Ni Ni Mo Mo P P P P", + "atom_sequences_plusplus": "Ni Ni Mo Mo P P P P 3.35 3.35 11.19 90 90 120", + "crystal_text_llm": "3.3 3.3 11.2\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nMo\n0.00 0.00 0.75\nMo\n0.00 0.00 0.25\nP\n0.33 0.67 0.39\nP\n0.67 0.33 0.89\nP\n0.33 0.67 0.11\nP\n0.67 0.33 0.61", + "slices": "Ni Ni Mo Mo P P P P 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 2 o o - 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 1 2 o o o 1 3 o o o 2 7 - o o 2 7 - - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 6 - - o 3 6 o - o 3 6 o o o 3 4 - - o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P6/mmm\nLa (1a) [Cd@]123[Cd@@]45[La]6782[Cd@@]21[Cd@]17[Cd@]78[Cd@@]46[La]4689%1035217[Cd@]12[Cd@@]34[La]4572[Cd@@]61[Cd@]95[Cd@]%107[Cd@@]834\nCd (2d) [Cd]12[La@]34[La]567[Cd]893[La@]32[Cd]2%10%11[La@]%121[Cd]145[La]42%12[Cd]6[La]83%10[Cd]79%1114", + "composition": "Cd2La", + "cif_symmetrized": "data_LaCd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LaCd2\n_chemical_formula_sum 'La1 Cd2'\n_cell_volume 81.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_LaCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCd2\n_chemical_formula_sum 'La1 Cd2'\n_cell_volume 81.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La2 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.33 0.67 0.5 1.0\n Cd Cd1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "La\nCd 1 3.5\nCd 2 3.0 1 65", + "mbid": "mb-log-kvrh-05120", + "atom_sequences": "La Cd Cd", + "atom_sequences_plusplus": "La Cd Cd 5.15 5.15 3.56 90 90 120", + "crystal_text_llm": "5.2 5.2 3.6\n90 90 120\nLa\n0.00 0.00 0.00\nCd\n0.33 0.67 0.50\nCd\n0.67 0.33 0.50", + "slices": "La Cd Cd 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "Cmcm\nTm (2c) [Ga]12[Ga]3[Ni]451[Ga]1[Tm]6785[Ga]4[Tm]45[Ga]6[Ni]23[Ga]7[Tm]21[Ga]1[Ni]38([Ga]2[Ga]43)[Ga]51\nNi (2c) [Ga]12[Ga]3[Ni]4561[Ga]1[Ga]4[Tm]471[Tm]23([Ga]54)[Ga]67.[Tm]\nGa (4f) [Ga]12[Tm@@]34[Tm@@]51[Tm]1[Tm@@]23[Ni]236[Ga]7[Ni]894[Ga]4[Ni]51([Ga]28)[Ga]6[Tm]3794", + "composition": "Ga4Ni2Tm2", + "cif_symmetrized": "data_TmGa2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.11\n_cell_length_b 9.95\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmGa2Ni\n_chemical_formula_sum 'Tm4 Ga8 Ni4'\n_cell_volume 271.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.43 0.25 1.0\n Ga Ga1 8 0.0 0.14 0.05 1.0\n Ni Ni2 4 0.0 0.29 0.75 1.0\n", + "cif_p1": "data_TmGa2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 5.38\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmGa2Ni\n_chemical_formula_sum 'Tm2 Ga4 Ni2'\n_cell_volume 135.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.43 0.86 0.25 1.0\n Tm Tm1 1 0.57 0.14 0.75 1.0\n Ga Ga2 1 0.14 0.28 0.05 1.0\n Ga Ga3 1 0.86 0.72 0.95 1.0\n Ga Ga4 1 0.86 0.72 0.55 1.0\n Ga Ga5 1 0.14 0.28 0.45 1.0\n Ni Ni6 1 0.71 0.42 0.25 1.0\n Ni Ni7 1 0.29 0.58 0.75 1.0\n", + "zmatrix": "Tm\nTm 1 5.3\nGa 1 3.1 2 70\nGa 2 3.1 1 70 3 180\nGa 4 2.6 1 25 2 63\nGa 3 2.6 2 25 5 -84\nNi 5 2.5 3 28 6 119\nNi 6 2.5 5 53 4 30", + "mbid": "mb-log-kvrh-05132", + "atom_sequences": "Tm Tm Ga Ga Ga Ga Ni Ni", + "atom_sequences_plusplus": "Tm Tm Ga Ga Ga Ga Ni Ni 4.11 5.38 6.65 90 90 112", + "crystal_text_llm": "4.1 5.4 6.7\n90 90 112\nTm\n0.43 0.86 0.25\nTm\n0.57 0.14 0.75\nGa\n0.14 0.28 0.05\nGa\n0.86 0.72 0.95\nGa\n0.86 0.72 0.55\nGa\n0.14 0.28 0.45\nNi\n0.71 0.42 0.25\nNi\n0.29 0.58 0.75", + "slices": "Tm Tm Ga Ga Ga Ga Ni Ni 0 3 - o - 0 3 o o - 0 6 - o o 0 6 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 2 o + o 0 2 o o o 0 2 + + o 0 5 o + o 0 5 o o o 0 5 + + o 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 5 o o o 1 5 + o o 1 2 o o + 1 2 + o + 1 7 o o o 1 7 o - o 1 7 + o o 2 3 - o - 2 3 - - - 2 3 o o - 2 6 - o o 2 6 o o o 2 7 o o - 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o + 3 4 o o o 4 5 o o o 4 5 + + o 4 5 + o o 4 7 o o o 4 7 + o o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nZr (2c) [Ni]1234[Ni]567[Ni]82[Ni]29[Ni]%10%111[Zr]1%1246[Ni]467[Ni]89[Ni]7%126[Ni]2%101[Ni]1%11[Ni]35[Ni]471\nNi (6h) [Zr]12345[Ni]678[Ni]9%101[Zr]1%11%124[Ni@@]43[Ni@@]32[Zr]2%1356[Ni]567[Ni]7%1489[Ni]%1015[Ni]1%127[Zr]%11432[Ni]%136%141", + "composition": "Ni6Zr2", + "cif_symmetrized": "data_ZrNi3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrNi3\n_chemical_formula_sum 'Zr2 Ni6'\n_cell_volume 105.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.25 1.0\n Ni Ni1 6 0.16 0.31 0.75 1.0\n", + "cif_p1": "data_ZrNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNi3\n_chemical_formula_sum 'Zr2 Ni6'\n_cell_volume 105.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.67 0.33 0.75 1.0\n Zr Zr7 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.16 0.31 0.75 1.0\n Ni Ni1 1 0.84 0.16 0.25 1.0\n Ni Ni2 1 0.84 0.69 0.25 1.0\n Ni Ni3 1 0.16 0.84 0.75 1.0\n Ni Ni4 1 0.69 0.84 0.75 1.0\n Ni Ni5 1 0.31 0.16 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 3.7\nNi 1 2.7 2 46\nNi 1 2.7 3 121 2 -59\nNi 2 2.7 1 46 4 -48\nNi 2 2.7 3 63 5 -124\nNi 5 2.6 1 60 2 58\nNi 3 2.6 2 60 1 -58", + "mbid": "mb-log-kvrh-05133", + "atom_sequences": "Zr Zr Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Zr Zr Ni Ni Ni Ni Ni Ni 5.32 5.32 4.31 90 90 120", + "crystal_text_llm": "5.3 5.3 4.3\n90 90 120\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nNi\n0.16 0.31 0.75\nNi\n0.84 0.16 0.25\nNi\n0.84 0.69 0.25\nNi\n0.16 0.84 0.75\nNi\n0.69 0.84 0.75\nNi\n0.31 0.16 0.25", + "slices": "Zr Zr Ni Ni Ni Ni Ni Ni 0 7 o o o 0 7 o o + 0 2 o o o 0 2 + o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o o + 1 3 - o o 1 3 o + o 1 5 o o - 1 5 o o o 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 o o - 1 2 o o o 1 6 o o - 1 6 o o o 2 3 - o o 2 3 - o + 2 6 - - o 2 6 o o o 2 5 o o o 2 5 o - o 2 7 o o o 2 7 o o + 3 7 o o o 3 7 + o o 3 4 o o o 3 4 o - o 3 6 o - - 3 6 o - o 4 7 o o o 4 7 + + o 4 6 o o - 4 6 o o o 4 5 + o - 4 5 + o o 5 6 - o o 5 6 o o o 5 7 o + o 5 7 o + + " + }, + { + "local_env": "Pnma\nB (4c) [Ti][B@]12[Ti]3[Ti@]45[B@]62[Ti@]23[B@]31[Ti]4[Ti]5623\nTi (4c) [Ti][B]1([Ti])B2[Ti@@]34B1[Ti@]15[Ti@@]62[Ti]278B4[B@]48B3[Ti]574[B@@]162", + "composition": "B4Ti4", + "cif_symmetrized": "data_TiB\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.12\n_cell_length_b 3.05\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiB\n_chemical_formula_sum 'Ti4 B4'\n_cell_volume 85.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.18 0.25 0.12 1.0\n B B1 4 0.03 0.25 0.6 1.0\n", + "cif_p1": "data_TiB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 4.56\n_cell_length_c 6.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiB\n_chemical_formula_sum 'Ti4 B4'\n_cell_volume 85.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.38 0.68 1.0\n Ti Ti1 1 0.25 0.12 0.18 1.0\n Ti Ti2 1 0.75 0.62 0.32 1.0\n Ti Ti3 1 0.75 0.88 0.82 1.0\n B B4 1 0.25 0.9 0.53 1.0\n B B5 1 0.25 0.6 0.03 1.0\n B B6 1 0.75 0.1 0.47 1.0\n B B7 1 0.75 0.4 0.97 1.0\n", + "zmatrix": "Ti\nTi 1 3.3\nTi 1 2.9 2 55\nTi 1 2.9 3 69 2 180\nB 4 2.4 3 46 1 -76\nB 3 2.4 2 52 5 -80\nB 2 2.4 1 46 3 76\nB 1 2.4 4 52 7 80", + "mbid": "mb-log-kvrh-05139", + "atom_sequences": "Ti Ti Ti Ti B B B B", + "atom_sequences_plusplus": "Ti Ti Ti Ti B B B B 3.05 4.56 6.12 90 90 90", + "crystal_text_llm": "3.1 4.6 6.1\n90 90 90\nTi\n0.25 0.38 0.68\nTi\n0.25 0.12 0.18\nTi\n0.75 0.62 0.32\nTi\n0.75 0.88 0.82\nB\n0.25 0.90 0.53\nB\n0.25 0.60 0.03\nB\n0.75 0.10 0.47\nB\n0.75 0.40 0.97", + "slices": "Ti Ti Ti Ti B B B B 0 6 - o o 0 6 o o o 0 7 - o o 0 7 o o o 0 4 o - o 0 4 o o o 0 5 o o + 1 6 - o o 1 6 o o o 1 7 - o - 1 7 o o - 1 5 o - o 1 5 o o o 1 4 o - o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 + o o 2 7 o o - 2 6 o o o 2 6 o + o 3 5 o o + 3 5 + o + 3 4 o o o 3 4 + o o 3 7 o o o 3 7 o + o 3 6 o + o 4 6 - + o 4 6 o + o 5 7 - o - 5 7 o o - " + }, + { + "local_env": "I4_1/amd\nAu (2b) [Li][Au]([Sn])([Sn])([Li])([Li])[Li].[Sn].[Sn]\nSn (4e) [Li][Au]([Sn]([Au]([Li])([Li])[Li])([Sn])[Sn])[Li].[Li].[Li]\nLi (4e) [Li][Sn]1[Sn][Sn]([Li])[Au@]2([Sn][Au]1[Sn][Sn][Sn]2)[Li]", + "composition": "Au2Li4Sn4", + "cif_symmetrized": "data_Li2Sn2Au\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 19.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Li2Sn2Au\n_chemical_formula_sum 'Li8 Sn8 Au4'\n_cell_volume 427.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.0 0.0 0.32 1.0\n Sn Sn1 8 0.0 0.0 0.17 1.0\n Au Au2 4 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Li2Sn2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 10.48\n_cell_angle_alpha 102.78\n_cell_angle_beta 102.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sn2Au\n_chemical_formula_sum 'Li4 Sn4 Au2'\n_cell_volume 213.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.45 0.4 1.0\n Li Li1 1 0.45 0.2 0.9 1.0\n Li Li2 1 0.8 0.55 0.6 1.0\n Li Li3 1 0.55 0.8 0.1 1.0\n Sn Sn4 1 0.7 0.95 0.4 1.0\n Sn Sn5 1 0.95 0.7 0.9 1.0\n Sn Sn6 1 0.3 0.05 0.6 1.0\n Sn Sn7 1 0.05 0.3 0.1 1.0\n Au Au8 1 0.62 0.38 0.25 1.0\n Au Au9 1 0.38 0.62 0.75 1.0\n", + "zmatrix": "Li\nLi 1 5.5\nLi 1 3.1 2 54\nLi 1 4.4 3 93 2 180\nSn 4 3.0 3 25 1 110\nSn 3 3.0 2 48 5 102\nSn 2 3.0 1 25 3 -110\nSn 1 3.0 4 48 5 180\nAu 1 2.8 4 37 8 90\nAu 3 2.8 2 37 6 -90", + "mbid": "mb-log-kvrh-05140", + "atom_sequences": "Li Li Li Li Sn Sn Sn Sn Au Au", + "atom_sequences_plusplus": "Li Li Li Li Sn Sn Sn Sn Au Au 4.63 4.63 10.48 102 102 90", + "crystal_text_llm": "4.6 4.6 10.5\n102 102 90\nLi\n0.20 0.45 0.40\nLi\n0.45 0.20 0.90\nLi\n0.80 0.55 0.60\nLi\n0.55 0.80 0.10\nSn\n0.70 0.95 0.40\nSn\n0.95 0.70 0.90\nSn\n0.30 0.05 0.60\nSn\n0.05 0.30 0.10\nAu\n0.62 0.38 0.25\nAu\n0.38 0.62 0.75", + "slices": "Li Li Li Li Sn Sn Sn Sn Au Au 0 7 o o o 0 8 - o o 0 8 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - o o 0 2 o o o 0 6 o o o 0 6 o + o 0 9 o o o 1 6 o o o 1 9 o - o 1 9 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 7 o o + 1 7 + o + 1 3 o - + 1 3 o o + 1 8 o o + 2 8 o o o 2 4 o - o 2 4 o o o 2 6 o o o 2 6 o + o 2 6 + o o 2 6 + + o 2 9 o o o 2 9 + o o 2 5 o o o 3 9 o o - 3 5 - o - 3 5 o o - 3 7 o o o 3 7 o + o 3 7 + o o 3 7 + + o 3 8 o o o 3 8 o + o 3 4 o o o 4 8 o o o 4 8 o + o 4 6 o + o 4 6 + + o 5 9 o o o 5 9 + o o 5 7 + o + 5 7 + + + 6 9 o - o 6 9 o o o 7 8 - o o 7 8 o o o " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Ti]1[Ti][Ti]2[N]34[Ti]1[Ti]3[Ti]24\nAl (2d) [Al]1[Ti]234[Al][Ti]561[Al]1784[Ti]492[Ti]231[Al][Ti]57([Ti]68([Al]4)[Al]9)[Al]2\nTi (4f) [N][Ti]([Al])([Al])([Al])([N])[N]", + "composition": "Al2N2Ti4", + "cif_symmetrized": "data_Ti2AlN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 13.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2AlN\n_chemical_formula_sum 'Ti4 Al2 N2'\n_cell_volume 106.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.09 1.0\n Al Al1 2 0.33 0.67 0.75 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 13.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2AlN\n_chemical_formula_sum 'Ti4 Al2 N2'\n_cell_volume 106.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.59 1.0\n Ti Ti1 1 0.33 0.67 0.41 1.0\n Ti Ti2 1 0.33 0.67 0.09 1.0\n Ti Ti3 1 0.67 0.33 0.91 1.0\n Al Al4 1 0.67 0.33 0.25 1.0\n Al Al5 1 0.33 0.67 0.75 1.0\n N N6 1 0.0 0.0 0.5 1.0\n N N7 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 2 4.5 1 143\nTi 1 4.5 2 143 3 180\nAl 3 2.8 2 38 1 0\nAl 1 2.8 4 38 2 0\nN 1 2.1 2 46 6 90\nN 3 2.1 5 101 2 -133", + "mbid": "mb-log-kvrh-05144", + "atom_sequences": "Ti Ti Ti Ti Al Al N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Al Al N N 3.0 3.0 13.65 90 90 119", + "crystal_text_llm": "3.0 3.0 13.7\n90 90 119\nTi\n0.67 0.33 0.59\nTi\n0.33 0.67 0.41\nTi\n0.33 0.67 0.09\nTi\n0.67 0.33 0.91\nAl\n0.67 0.33 0.25\nAl\n0.33 0.67 0.75\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Ti Al Al N N 0 6 o o o 0 6 + o o 0 6 + + o 0 5 + o o 0 5 o o o 0 5 o - o 1 6 o o o 1 6 o + o 1 6 + + o 1 4 o + o 1 4 o o o 1 4 - o o 2 7 o o o 2 7 o + o 2 7 + + o 2 4 o + o 2 4 o o o 2 4 - o o 3 7 o o + 3 7 + o + 3 7 + + + 3 5 + o o 3 5 o o o 3 5 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "P6_322\nN (2d) [Fe]1[Fe][Fe][N]2([Fe]1)[Fe][Fe]2\nFe (6g) [N][Fe]123([N])[Fe][Fe]3[Fe]2[Fe]1", + "composition": "Fe6N2", + "cif_symmetrized": "data_Fe3N\n_symmetry_space_group_name_H-M P6_322\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 182\n_chemical_formula_structural Fe3N\n_chemical_formula_sum 'Fe6 N2'\n_cell_volume 81.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 '-y, -x, -z+1/2'\n 8 '-x, -x+y, -z'\n 9 '-x+y, y, -z+1/2'\n 10 'y, x, -z'\n 11 'x, x-y, -z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.33 0.0 1.0\n N N1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Fe3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3N\n_chemical_formula_sum 'Fe6 N2'\n_cell_volume 81.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.34 0.01 0.25 1.0\n Fe Fe3 1 0.67 0.01 0.75 1.0\n Fe Fe4 1 0.34 0.33 0.75 1.0\n Fe Fe5 1 0.99 0.66 0.75 1.0\n Fe Fe6 1 0.67 0.66 0.25 1.0\n Fe Fe7 1 0.99 0.33 0.25 1.0\n N N0 1 0.33 0.67 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nFe 2 2.6 1 60\nFe 3 2.6 2 60 1 -109\nFe 1 2.6 4 45 3 90\nFe 1 2.6 5 60 2 -55\nN 5 1.9 3 46 4 -125\nN 1 1.9 5 91 7 69", + "mbid": "mb-log-kvrh-05146", + "atom_sequences": "Fe Fe Fe Fe Fe Fe N N", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe N N 4.66 4.66 4.32 90 90 120", + "crystal_text_llm": "4.7 4.7 4.3\n90 90 119\nFe\n0.34 0.01 0.25\nFe\n0.67 0.01 0.75\nFe\n0.34 0.33 0.75\nFe\n0.99 0.66 0.75\nFe\n0.67 0.66 0.25\nFe\n0.99 0.33 0.25\nN\n0.33 0.67 0.50\nN\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Fe Fe Fe N N 0 7 o o o 0 6 o - o 1 6 o - o 1 7 + o + 2 7 o o + 2 6 o o o 3 7 + + + 3 6 + o o 4 6 o o o 4 7 + + o 5 7 + o o 5 6 + o o " + }, + { + "local_env": "P4_2/mnm\nRu (2a) [O][Ru]([O])([O])([O])([O])[O]\nO (4f) [Ru]O[Ru].[Ru]", + "composition": "O4Ru2", + "cif_symmetrized": "data_RuO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 3.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural RuO2\n_chemical_formula_sum 'Ru2 O4'\n_cell_volume 64.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 2 0.0 0.0 0.0 1.0\n O O1 4 0.19 0.81 0.5 1.0\n", + "cif_p1": "data_RuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 4.54\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuO2\n_chemical_formula_sum 'Ru2 O4'\n_cell_volume 64.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru4 1 0.5 0.5 0.5 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.81 0.19 1.0\n O O1 1 0.5 0.19 0.81 1.0\n O O2 1 0.0 0.69 0.69 1.0\n O O3 1 0.0 0.31 0.31 1.0\n", + "zmatrix": "Ru\nRu 1 3.6\nO 1 2.0 2 90\nO 1 2.0 3 180 2 116\nO 1 2.0 4 90 3 129\nO 2 2.0 1 26 5 0", + "mbid": "mb-log-kvrh-05153", + "atom_sequences": "Ru Ru O O O O", + "atom_sequences_plusplus": "Ru Ru O O O O 3.14 4.54 4.55 90 90 90", + "crystal_text_llm": "3.1 4.5 4.5\n90 90 90\nRu\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.81 0.19\nO\n0.50 0.19 0.81\nO\n0.00 0.69 0.69\nO\n0.00 0.31 0.31", + "slices": "Ru Ru O O O O 0 5 o o o 0 5 + o o 0 4 o o o 0 4 + o o 0 3 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 o - - 1 5 o o o " + }, + { + "local_env": "P-3m1\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nBa (2d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (6i) [Co]1[Co]O1", + "composition": "Ba2Co2O6", + "cif_symmetrized": "data_BaCoO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BaCoO3\n_chemical_formula_sum 'Ba2 Co2 O6'\n_cell_volume 135.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.33 0.67 0.25 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n O O2 6 0.15 0.85 0.75 1.0\n", + "cif_p1": "data_BaCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 4.78\n_cell_angle_alpha 90.05\n_cell_angle_beta 89.93\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCoO3\n_chemical_formula_sum 'Ba2 Co2 O6'\n_cell_volume 135.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.67 0.33 1.0 1.0\n Ba Ba1 1 0.33 0.67 0.5 1.0\n Co Co2 1 0.0 1.0 0.25 1.0\n Co Co3 1 1.0 0.0 0.75 1.0\n O O4 1 0.7 0.85 1.0 1.0\n O O5 1 0.85 0.15 0.5 1.0\n O O6 1 0.15 0.85 1.0 1.0\n O O7 1 0.15 0.3 1.0 1.0\n O O8 1 0.85 0.7 0.5 1.0\n O O9 1 0.3 0.15 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nCo 2 3.5 1 164\nCo 1 3.5 2 124 3 -180\nO 1 2.9 2 48 3 -49\nO 4 1.9 1 59 5 -63\nO 2 3.0 5 64 3 -42\nO 1 2.9 2 47 5 98\nO 5 2.8 2 59 1 61\nO 8 2.8 2 59 1 -61", + "mbid": "mb-log-kvrh-05161", + "atom_sequences": "Ba Ba Co Co O O O O O O", + "atom_sequences_plusplus": "Ba Ba Co Co O O O O O O 5.72 5.72 4.78 90 89 120", + "crystal_text_llm": "5.7 5.7 4.8\n90 89 120\nBa\n0.67 0.33 1.00\nBa\n0.33 0.67 0.50\nCo\n0.00 1.00 0.25\nCo\n1.00 0.00 0.75\nO\n0.70 0.85 1.00\nO\n0.85 0.15 0.50\nO\n0.15 0.85 1.00\nO\n0.15 0.30 1.00\nO\n0.85 0.70 0.50\nO\n0.30 0.15 0.50", + "slices": "Ba Ba Co Co O O O O O O 0 9 o o o 0 9 o o + 0 7 o o o 0 7 + o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o o + 0 4 o o o 0 4 o - o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o + o 1 6 o o - 1 6 o o o 1 9 o + o 1 9 o o o 1 8 - o o 1 8 o o o 1 7 o o - 1 7 o o o 1 4 o o - 1 4 o o o 2 4 - o - 2 8 - o o 2 5 - + o 2 6 o o - 2 7 o + - 2 9 o + o 3 8 o - o 3 4 o - o 3 5 o o o 3 6 + - o 3 9 + o o 3 7 + o o " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Ti]12[Ti]3[Ti]1[N]14[Ti]2[Ti]4[Ti]31\nGa (2c) [Ga]1[Ti@]23[Ga][Ti@]41[Ti]156[Ti]784[Ga][Ti@]2([Ti]3([Ga]1)([Ga]5)[Ga]68)[Ga]7\nTi (4f) [N][Ti]([Ga])([Ga])([Ga])([N])[N]", + "composition": "Ga2N2Ti4", + "cif_symmetrized": "data_Ti2GaN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 13.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2GaN\n_chemical_formula_sum 'Ti4 Ga2 N2'\n_cell_volume 104.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.91 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 13.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2GaN\n_chemical_formula_sum 'Ti4 Ga2 N2'\n_cell_volume 104.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.41 1.0\n Ti Ti1 1 0.33 0.67 0.59 1.0\n Ti Ti2 1 0.33 0.67 0.91 1.0\n Ti Ti3 1 0.67 0.33 0.09 1.0\n Ga Ga4 1 0.67 0.33 0.75 1.0\n Ga Ga5 1 0.33 0.67 0.25 1.0\n N N6 1 0.0 0.0 0.0 1.0\n N N7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 2 4.3 1 143\nTi 1 4.3 2 143 3 180\nGa 2 2.8 3 39 1 0\nGa 1 2.8 4 39 2 0\nN 4 2.1 6 100 1 133\nN 1 2.1 2 46 5 90", + "mbid": "mb-log-kvrh-05165", + "atom_sequences": "Ti Ti Ti Ti Ga Ga N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ga Ga N N 3.02 3.02 13.31 90 90 120", + "crystal_text_llm": "3.0 3.0 13.3\n90 90 119\nTi\n0.67 0.33 0.41\nTi\n0.33 0.67 0.59\nTi\n0.33 0.67 0.91\nTi\n0.67 0.33 0.09\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", + "slices": "Ti Ti Ti Ti Ga Ga N N 0 7 o o o 0 7 + o o 0 7 + + o 0 5 + o o 0 5 o o o 0 5 o - o 1 7 o o o 1 7 o + o 1 7 + + o 1 4 o + o 1 4 o o o 1 4 - o o 2 6 o o + 2 6 o + + 2 6 + + + 2 4 o + o 2 4 o o o 2 4 - o o 3 6 o o o 3 6 + o o 3 6 + + o 3 5 + o o 3 5 o o o 3 5 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "C2/m\nO (2i) [O][O]\nO (2i) [O][O]\nO (4j) [O][O]", + "composition": "O8", + "cif_symmetrized": "data_O2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 8.75\n_cell_length_b 6.22\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural O2\n_chemical_formula_sum O16\n_cell_volume 215.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 8 0.03 0.24 0.16 1.0\n O O1 4 0.15 0.0 0.87 1.0\n O O2 4 0.21 0.0 0.18 1.0\n", + "cif_p1": "data_O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 70.79\n_cell_angle_beta 69.24\n_cell_angle_gamma 69.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural O2\n_chemical_formula_sum O8\n_cell_volume 107.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O0 1 0.84 0.27 0.79 1.0\n O O1 1 0.16 0.21 0.73 1.0\n O O2 1 0.16 0.73 0.21 1.0\n O O3 1 0.84 0.79 0.27 1.0\n O O4 1 0.82 0.21 0.21 1.0\n O O5 1 0.18 0.79 0.79 1.0\n O O6 1 0.13 0.15 0.15 1.0\n O O7 1 0.87 0.85 0.85 1.0\n", + "zmatrix": "O\nO 1 3.3\nO 2 3.2 1 90\nO 1 3.2 3 46 2 -180\nO 2 3.2 3 61 4 -55\nO 4 3.2 1 61 2 55\nO 3 3.3 2 61 5 71\nO 1 3.3 4 61 6 -71", + "mbid": "mb-log-kvrh-05167", + "atom_sequences": "O O O O O O O O", + "atom_sequences_plusplus": "O O O O O O O O 4.39 5.37 5.37 70 69 69", + "crystal_text_llm": "4.4 5.4 5.4\n70 69 69\nO\n0.84 0.27 0.79\nO\n0.16 0.21 0.73\nO\n0.16 0.73 0.21\nO\n0.84 0.79 0.27\nO\n0.82 0.21 0.21\nO\n0.18 0.79 0.79\nO\n0.13 0.15 0.15\nO\n0.87 0.85 0.85", + "slices": "O O O O O O O O 0 1 + o o 2 3 - o o 4 6 + o o 5 7 - o o " + }, + { + "local_env": "C2/c\nFe (2e) [Se]1[Fe]2[Fe]341([Se]2)[Se][Fe]4[Se]3\nRb (2e) [Se][Rb].[Se].[Se].[Se].[Se].[Se].[Se].[Se]\nSe (4f) [Se]1[Fe][Fe]1", + "composition": "Fe2Rb2Se4", + "cif_symmetrized": "data_RbFeSe2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.54\n_cell_length_b 12.22\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural RbFeSe2\n_chemical_formula_sum 'Rb4 Fe4 Se8'\n_cell_volume 481.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.14 0.75 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Se Se2 8 0.19 0.39 0.59 1.0\n", + "cif_p1": "data_RbFeSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 7.18\n_cell_length_c 7.18\n_cell_angle_alpha 116.67\n_cell_angle_beta 101.26\n_cell_angle_gamma 101.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbFeSe2\n_chemical_formula_sum 'Rb2 Fe2 Se4'\n_cell_volume 240.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.25 0.14 0.86 1.0\n Rb Rb1 1 0.75 0.86 0.14 1.0\n Fe Fe2 1 0.25 0.5 0.5 1.0\n Fe Fe3 1 0.75 0.5 0.5 1.0\n Se Se4 1 0.41 0.2 0.42 1.0\n Se Se5 1 0.09 0.58 0.8 1.0\n Se Se6 1 0.59 0.8 0.58 1.0\n Se Se7 1 0.91 0.42 0.2 1.0\n", + "zmatrix": "Rb\nRb 1 9.2\nFe 1 4.4 2 18\nFe 3 2.8 2 58 1 0\nSe 4 2.3 3 53 1 45\nSe 3 2.3 1 55 5 180\nSe 3 2.3 4 53 2 -45\nSe 4 2.3 2 55 7 180", + "mbid": "mb-log-kvrh-05168", + "atom_sequences": "Rb Rb Fe Fe Se Se Se Se", + "atom_sequences_plusplus": "Rb Rb Fe Fe Se Se Se Se 5.64 7.18 7.18 116 101 101", + "crystal_text_llm": "5.6 7.2 7.2\n116 101 101\nRb\n0.25 0.14 0.86\nRb\n0.75 0.86 0.14\nFe\n0.25 0.50 0.50\nFe\n0.75 0.50 0.50\nSe\n0.41 0.20 0.42\nSe\n0.09 0.58 0.80\nSe\n0.59 0.80 0.58\nSe\n0.91 0.42 0.20", + "slices": "Rb Rb Fe Fe Se Se Se Se 0 6 - - o 0 6 o - o 0 3 - - o 0 3 o o + 0 5 o o o 0 5 o - o 0 2 o o o 0 2 o o + 0 2 o - o 0 7 - o + 0 7 o o + 0 4 o o o 0 4 o o + 1 6 o o - 1 6 o o o 1 5 o o - 1 5 + o - 1 2 o o - 1 2 + + o 1 7 o + o 1 7 o o o 1 4 o + o 1 4 + + o 1 3 o + o 1 3 o o - 1 3 o o o 2 7 - o o 2 5 o o o 2 4 o o o 2 6 o o o 3 4 o o o 3 6 o o o 3 7 o o o 3 5 + o o " + }, + { + "local_env": "Immm\nCo (1b) [Sc]1[C]2[Sc][C]1[Co]1342[Sc]2[C]3[Sc]1[C]42\nSc (1d) [Co]1[C][C]2[Sc@@]3([C]1[C][Co]2)[C]1[Co][C][C]3[Co][C]1\nSc (2i) [C][C][Sc]([C])([C])([C])[C]\nC (4l) [C][C]", + "composition": "C4CoSc3", + "cif_symmetrized": "data_Sc3CoC4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.43\n_cell_length_b 4.34\n_cell_length_c 11.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sc3CoC4\n_chemical_formula_sum 'Sc6 Co2 C8'\n_cell_volume 178.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.19 1.0\n Sc Sc1 2 0.0 0.5 0.0 1.0\n Co Co2 2 0.0 0.5 0.5 1.0\n C C3 8 0.0 0.17 0.38 1.0\n", + "cif_p1": "data_Sc3CoC4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 4.34\n_cell_length_c 6.6\n_cell_angle_alpha 109.21\n_cell_angle_beta 105.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3CoC4\n_chemical_formula_sum 'Sc3 Co1 C4'\n_cell_volume 89.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.5 0.0 1.0\n Sc Sc1 1 0.19 0.19 0.38 1.0\n Sc Sc2 1 0.81 0.81 0.62 1.0\n Co Co3 1 0.5 0.0 0.0 1.0\n C C4 1 0.38 0.21 0.75 1.0\n C C5 1 0.62 0.79 0.25 1.0\n C C6 1 0.62 0.46 0.25 1.0\n C C7 1 0.38 0.54 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 2 3.1 1 82\nCo 1 2.8 2 57 3 99\nC 2 2.4 3 76 4 140\nC 3 2.4 1 30 4 92\nC 6 1.5 4 27 2 41\nC 5 1.5 3 33 2 -100", + "mbid": "mb-log-kvrh-05175", + "atom_sequences": "Sc Sc Sc Co C C C C", + "atom_sequences_plusplus": "Sc Sc Sc Co C C C C 3.43 4.34 6.6 109 105 90", + "crystal_text_llm": "3.4 4.3 6.6\n109 105 90\nSc\n0.00 0.50 0.00\nSc\n0.19 0.19 0.38\nSc\n0.81 0.81 0.62\nCo\n0.50 0.00 0.00\nC\n0.38 0.21 0.75\nC\n0.62 0.79 0.25\nC\n0.62 0.46 0.25\nC\n0.38 0.54 0.75", + "slices": "Sc Sc Sc Co C C C C 0 4 - o - 0 4 o o - 0 6 - o o 0 6 o o o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 7 - o - 0 7 o o - 0 5 - o o 0 5 o o o 1 3 - o o 1 3 o o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 7 o o o 1 4 o o o 2 6 o o o 2 5 o o o 2 7 o o o 2 7 + o o 2 3 o + + 2 3 + + + 2 4 o + o 2 4 + + o 3 7 o - - 3 4 o o - 3 5 o - o 3 6 o o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "P4/mmm\nS (1a) [Cu]12[Cu]3[Cu@@]45[Cu@]62[Cu@@]27[Cu@]81[Cu@@]13S4628[Cu@@]571\nK (1b) [K]S[K].[K]S[K].[S][K].[S].[S].[S].[S].[S]\nS (2h) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (4i) [Cu]1[S@@]2[Cu]3[Cu]4562[S@@]21[Cu][S@@]35[Cu][S@@]6[Cu]42", + "composition": "Cu4KS3", + "cif_symmetrized": "data_KCu4S3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KCu4S3\n_chemical_formula_sum 'K1 Cu4 S3'\n_cell_volume 141.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.5 0.16 1.0\n S S2 2 0.5 0.5 0.29 1.0\n S S3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_KCu4S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCu4S3\n_chemical_formula_sum 'K1 Cu4 S3'\n_cell_volume 141.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.5 0.84 1.0\n Cu Cu2 1 0.5 0.0 0.84 1.0\n Cu Cu3 1 0.0 0.5 0.16 1.0\n Cu Cu4 1 0.5 0.0 0.16 1.0\n S S5 1 0.0 0.0 0.0 1.0\n S S6 1 0.5 0.5 0.71 1.0\n S S7 1 0.5 0.5 0.29 1.0\n", + "zmatrix": "K\nCu 1 3.7\nCu 2 2.8 1 68\nCu 1 3.7 2 117 3 -130\nCu 4 2.8 1 68 3 81\nS 4 2.4 5 56 1 -113\nS 2 2.3 3 53 1 -71\nS 4 2.3 5 53 1 71", + "mbid": "mb-log-kvrh-05177", + "atom_sequences": "K Cu Cu Cu Cu S S S", + "atom_sequences_plusplus": "K Cu Cu Cu Cu S S S 3.9 3.9 9.3 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nK\n0.00 0.00 0.50\nCu\n0.00 0.50 0.84\nCu\n0.50 0.00 0.84\nCu\n0.00 0.50 0.16\nCu\n0.50 0.00 0.16\nS\n0.00 0.00 0.00\nS\n0.50 0.50 0.71\nS\n0.50 0.50 0.29", + "slices": "K Cu Cu Cu Cu S S S 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 - o o 0 4 o o o 0 2 - o o 0 2 o o o 0 0 + o o 0 0 o + o 0 3 o - o 0 3 o o o 0 1 o - o 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 6 - o o 1 6 o o o 1 5 o o + 1 5 o + + 2 5 o o + 2 5 + o + 2 6 o - o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 7 - o o 3 7 o o o 3 5 o o o 3 5 o + o 4 5 o o o 4 5 + o o 4 7 o - o 4 7 o o o " + }, + { + "local_env": "P2_1/m\nZr (2e) [S][Zr]12([S])(SS2)SS1.[S].[S]\nS (2e) [S][Zr]12([S])S[Zr@@]34[S@@]52[Zr@]3(S1)S[Zr]5(S4)([S])[S]\nS (2e) [Zr]12[Zr]3[S@@]1[S@@]23\nS (2e) [Zr]12[Zr]3[S@@]1[S@@]23", + "composition": "S6Zr2", + "cif_symmetrized": "data_ZrS3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.2\n_cell_length_b 3.66\n_cell_length_c 9.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural ZrS3\n_chemical_formula_sum 'Zr2 S6'\n_cell_volume 184.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.28 0.75 0.64 1.0\n S S1 2 0.12 0.25 0.81 1.0\n S S2 2 0.24 0.25 0.45 1.0\n S S3 2 0.48 0.75 0.19 1.0\n", + "cif_p1": "data_ZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 5.2\n_cell_length_c 9.75\n_cell_angle_alpha 96.73\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrS3\n_chemical_formula_sum 'Zr2 S6'\n_cell_volume 184.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.25 0.28 0.64 1.0\n Zr Zr7 1 0.75 0.72 0.36 1.0\n S S0 1 0.25 0.88 0.19 1.0\n S S1 1 0.75 0.12 0.81 1.0\n S S2 1 0.75 0.24 0.45 1.0\n S S3 1 0.25 0.76 0.55 1.0\n S S4 1 0.75 0.52 0.81 1.0\n S S5 1 0.25 0.48 0.19 1.0\n", + "zmatrix": "Zr\nZr 1 4.2\nS 2 2.6 1 110\nS 1 2.6 2 110 3 -180\nS 1 2.6 2 39 4 -58\nS 2 2.6 1 39 5 -180\nS 4 2.1 1 67 6 18\nS 3 2.1 2 67 5 -18", + "mbid": "mb-log-kvrh-05185", + "atom_sequences": "Zr Zr S S S S S S", + "atom_sequences_plusplus": "Zr Zr S S S S S S 3.66 5.2 9.75 96 90 90", + "crystal_text_llm": "3.7 5.2 9.8\n96 90 90\nZr\n0.25 0.28 0.64\nZr\n0.75 0.72 0.36\nS\n0.25 0.88 0.19\nS\n0.75 0.12 0.81\nS\n0.75 0.24 0.45\nS\n0.25 0.76 0.55\nS\n0.75 0.52 0.81\nS\n0.25 0.48 0.19", + "slices": "Zr Zr S S S S S S 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 5 o - o 0 5 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 o + o 2 7 o o o 3 6 o o o " + }, + { + "local_env": "Pmmn\nSb (2a) [Sb]12[Ni]345[Ni]671[Ni]182[Ni@]23[Ni@@]34[Ni@]45[Ni@]57[Ni@@]61[Ni@@]16[Ni@@]82[Ni@@]31[Ni@]456\nNi (2b) [Ni]12[Ni]3[Sb]1[Ni]145[Sb]6[Ni]785[Ni]59%104[Ni]4([Sb]23)([Sb]2[Ni@@]15[Ni]8%1042)[Ni@@]679\nNi (4e) [Ni]1[Sb]2[Ni@@]34[Ni@@]52[Ni]2[Sb]6[Ni@]71[Sb]1[Ni]8956[Ni@]27[Ni@]1([Ni]38)[Sb]49", + "composition": "Ni6Sb2", + "cif_symmetrized": "data_Ni3Sb\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.26\n_cell_length_b 5.33\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural Ni3Sb\n_chemical_formula_sum 'Ni6 Sb2'\n_cell_volume 102.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.25 0.83 1.0\n Ni Ni1 2 0.0 0.5 0.32 1.0\n Sb Sb2 2 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_Ni3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.53\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Sb\n_chemical_formula_sum 'Ni6 Sb2'\n_cell_volume 102.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.83 0.0 1.0\n Ni Ni1 1 0.75 0.83 0.5 1.0\n Ni Ni2 1 0.25 0.17 1.0 1.0\n Ni Ni3 1 0.25 0.17 0.5 1.0\n Ni Ni4 1 0.25 0.68 0.75 1.0\n Ni Ni5 1 0.75 0.32 0.25 1.0\n Sb Sb6 1 0.75 0.32 0.75 1.0\n Sb Sb7 1 0.25 0.68 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.7\nNi 2 4.5 1 126\nNi 3 2.7 2 54 1 0\nNi 2 2.6 3 31 4 91\nNi 4 2.6 1 31 2 -91\nSb 3 2.6 4 59 2 -37\nSb 1 2.6 2 59 4 37", + "mbid": "mb-log-kvrh-05187", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Sb Sb", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Sb Sb 4.26 4.53 5.33 90 90 90", + "crystal_text_llm": "4.3 4.5 5.3\n90 90 90\nNi\n0.75 0.83 0.00\nNi\n0.75 0.83 0.50\nNi\n0.25 0.17 1.00\nNi\n0.25 0.17 0.50\nNi\n0.25 0.68 0.75\nNi\n0.75 0.32 0.25\nSb\n0.75 0.32 0.75\nSb\n0.25 0.68 0.25", + "slices": "Ni Ni Ni Ni Ni Ni Sb Sb 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 2 o + - 0 2 + + - 0 6 o o - 0 6 o + - 0 5 o o o 0 5 o + o 0 1 o o - 0 1 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 o + o 1 3 + + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 2 6 - o o 2 6 o o o 2 5 - o + 2 5 o o + 2 4 o - o 2 4 o o o 2 7 o - + 2 7 o o + 2 3 o o o 2 3 o o + 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 7 o - o 3 7 o o o 3 4 o - o 3 4 o o o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 7 o o o 5 7 + o o 5 6 o o - 5 6 o o o " + }, + { + "local_env": "Pmmm\nCr (1e) B1=BB2[B]B([B]1)[Cr]1342B2B4[B]B3B1[B]2\nAl (1h) [B@@]123[Cr]456[Cr]7891[Cr]1%10%113[Cr]3%1224[Al@]25[Cr]45%13([Al@@]67[Cr]675[Al@@]9%10[Cr]596[Al@@]%11%12[Cr]245[B@]%1379)[Al@]813\nCr (2q) [Al]B1B2[Cr]341(B2[Al])B(B3[Al])B4[Al]\nB (2s) [Cr]12[Cr]3456[Cr@@]71[B@]18[Cr]9%102[Cr]2%113[B@]5([B@@]41[B@@]692)[Cr]78%10%11\nB (2t) [Cr@]123[Cr]4567[B@]81[B@@]15[Cr]5934[Al@]37[Cr]468[Cr@@]62[B@@]15[Cr]9346", + "composition": "AlB4Cr3", + "cif_symmetrized": "data_AlCr3B4\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 8.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural AlCr3B4\n_chemical_formula_sum 'Al1 Cr3 B4'\n_cell_volume 69.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Cr Cr1 2 0.0 0.0 0.3 1.0\n Cr Cr2 1 0.0 0.5 0.0 1.0\n B B3 2 0.5 0.0 0.11 1.0\n B B4 2 0.5 0.5 0.22 1.0\n", + "cif_p1": "data_AlCr3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 8.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCr3B4\n_chemical_formula_sum 'Al1 Cr3 B4'\n_cell_volume 69.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Cr Cr1 1 0.0 0.0 0.7 1.0\n Cr Cr2 1 0.0 0.0 0.3 1.0\n Cr Cr3 1 0.0 0.5 0.0 1.0\n B B4 1 0.5 0.0 0.11 1.0\n B B5 1 0.5 0.5 0.22 1.0\n B B6 1 0.5 0.0 0.89 1.0\n B B7 1 0.5 0.5 0.78 1.0\n", + "zmatrix": "Al\nCr 1 2.6\nCr 1 2.6 2 76\nCr 3 2.8 1 104 2 158\nB 3 2.1 4 52 1 -84\nB 5 1.7 3 67 1 -32\nB 2 2.1 1 94 3 151\nB 7 1.7 2 67 1 32", + "mbid": "mb-log-kvrh-05198", + "atom_sequences": "Al Cr Cr Cr B B B B", + "atom_sequences_plusplus": "Al Cr Cr Cr B B B B 2.94 2.94 8.08 90 90 90", + "crystal_text_llm": "2.9 2.9 8.1\n90 90 90\nAl\n0.50 0.50 0.50\nCr\n0.00 0.00 0.70\nCr\n0.00 0.00 0.30\nCr\n0.00 0.50 0.00\nB\n0.50 0.00 0.11\nB\n0.50 0.50 0.22\nB\n0.50 0.00 0.89\nB\n0.50 0.50 0.78", + "slices": "Al Cr Cr Cr B B B B 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 + o o 0 0 o + o 0 5 o o o 0 7 o o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 6 - o o 1 6 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 o o o 3 6 - o - 3 6 - + - 3 6 o o - 3 6 o + - 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 7 - o - 3 7 o o - 3 5 - o o 3 5 o o o 4 5 o - o 4 5 o o o 4 6 o o - 6 7 o - o 6 7 o o o " + }, + { + "local_env": "Pnma\nSn (4c) [Se][Sn]([Se])[Se].[Se].[Se].[Se].[Sn].[Sn]\nSe (4c) [Sn][Se][Sn].[Sn].[Sn].[Sn].[Sn]", + "composition": "Se4Sn4", + "cif_symmetrized": "data_SnSe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.79\n_cell_length_b 4.22\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn4 Se4'\n_cell_volume 225.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.12 0.25 0.1 1.0\n Se Se1 4 0.14 0.75 0.51 1.0\n", + "cif_p1": "data_SnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.52\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn4 Se4'\n_cell_volume 225.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn4 1 0.25 0.4 0.62 1.0\n Sn Sn5 1 0.75 0.6 0.38 1.0\n Sn Sn6 1 0.75 0.9 0.88 1.0\n Sn Sn7 1 0.25 0.1 0.12 1.0\n Se Se0 1 0.25 0.01 0.36 1.0\n Se Se1 1 0.75 0.99 0.64 1.0\n Se Se2 1 0.75 0.51 0.14 1.0\n Se Se3 1 0.25 0.49 0.86 1.0\n", + "zmatrix": "Sn\nSn 1 3.7\nSn 1 4.3 2 98\nSn 2 4.3 1 98 3 -180\nSe 4 2.8 2 52 1 -22\nSe 3 2.8 1 52 2 22\nSe 2 2.8 4 40 5 165\nSe 1 2.8 3 40 6 -165", + "mbid": "mb-log-kvrh-05204", + "atom_sequences": "Sn Sn Sn Sn Se Se Se Se", + "atom_sequences_plusplus": "Sn Sn Sn Sn Se Se Se Se 4.22 4.52 11.79 90 90 90", + "crystal_text_llm": "4.2 4.5 11.8\n90 90 90\nSn\n0.25 0.40 0.62\nSn\n0.75 0.60 0.38\nSn\n0.75 0.90 0.88\nSn\n0.25 0.10 0.12\nSe\n0.25 0.01 0.36\nSe\n0.75 0.99 0.64\nSe\n0.75 0.51 0.14\nSe\n0.25 0.49 0.86", + "slices": "Sn Sn Sn Sn Se Se Se Se 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 7 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 2 7 o o o 2 7 o + o 2 7 + o o 2 7 + + o 2 5 o o o 3 6 - - o 3 6 - o o 3 6 o - o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "P6/mmm\nZr (1a) B1=BB2[Zr@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Zr][B@@]12B3[Zr@@]45[Zr@@]63[B@@]32[Zr@@]26B1[Zr]432[Zr]5", + "composition": "B2Zr", + "cif_symmetrized": "data_ZrB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ZrB2\n_chemical_formula_sum 'Zr1 B2'\n_cell_volume 31.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_ZrB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrB2\n_chemical_formula_sum 'Zr1 B2'\n_cell_volume 31.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Zr\nB 1 2.6\nB 2 1.8 1 69", + "mbid": "mb-log-kvrh-05205", + "atom_sequences": "Zr B B", + "atom_sequences_plusplus": "Zr B B 3.18 3.18 3.55 90 90 120", + "crystal_text_llm": "3.2 3.2 3.5\n90 90 119\nZr\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Zr B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "R-3c\nCr (4c) [O][Cr]([O])([O])([O])([O])[O]\nO (6e) [Cr]O[Cr].[Cr][Cr]", + "composition": "Cr4O6", + "cif_symmetrized": "data_Cr2O3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 13.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr12 O18'\n_cell_volume 309.71\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 12 0.0 0.0 0.15 1.0\n O O1 18 0.0 0.3 0.75 1.0\n", + "cif_p1": "data_Cr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 5.45\n_cell_angle_alpha 62.16\n_cell_angle_beta 62.16\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr4 O6'\n_cell_volume 103.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.65 0.65 0.05 1.0\n Cr Cr1 1 0.15 0.15 0.55 1.0\n Cr Cr2 1 0.35 0.35 0.95 1.0\n Cr Cr3 1 0.85 0.85 0.45 1.0\n O O4 1 0.45 0.05 0.75 1.0\n O O5 1 0.05 0.75 0.75 1.0\n O O6 1 0.75 0.45 0.75 1.0\n O O7 1 0.95 0.25 0.25 1.0\n O O8 1 0.25 0.55 0.25 1.0\n O O9 1 0.55 0.95 0.25 1.0\n", + "zmatrix": "Cr\nCr 1 3.7\nCr 2 3.5 1 70\nCr 1 3.5 3 58 2 -180\nO 3 2.0 2 30 1 -90\nO 3 2.0 5 101 2 -21\nO 3 2.0 4 24 5 77\nO 1 2.0 5 52 7 69\nO 1 2.0 2 24 6 -73\nO 1 2.0 4 30 6 58", + "mbid": "mb-log-kvrh-05215", + "atom_sequences": "Cr Cr Cr Cr O O O O O O", + "atom_sequences_plusplus": "Cr Cr Cr Cr O O O O O O 5.09 5.09 5.45 62 62 60", + "crystal_text_llm": "5.1 5.1 5.5\n62 62 60\nCr\n0.65 0.65 0.05\nCr\n0.15 0.15 0.55\nCr\n0.35 0.35 0.95\nCr\n0.85 0.85 0.45\nO\n0.45 0.05 0.75\nO\n0.05 0.75 0.75\nO\n0.75 0.45 0.75\nO\n0.95 0.25 0.25\nO\n0.25 0.55 0.25\nO\n0.55 0.95 0.25", + "slices": "Cr Cr Cr Cr O O O O O O 0 8 o o o 0 4 o + - 0 6 o o - 0 7 o o o 0 5 + o - 0 9 o o o 1 5 o - o 1 7 - o o 1 6 - o o 1 9 o - o 1 4 o o o 1 8 o o o 2 4 o o o 2 7 - o + 2 5 o o o 2 8 o o + 2 9 o - + 2 6 o o o 3 6 o o o 3 9 o o o 3 4 o + o 3 8 + o o 3 5 + o o 3 7 o + o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Ta]1[Ta]2[Ta]1C12[Ta]2[Ta]1[Ta]2\nAl (2c) [Al]1[Ta]234[Al][Ta]561[Al]1784[Ta]492[Ta]231[Al][Ta]57([Ta]68([Al]4)[Al]9)[Al]2\nTa (4e) [C][Ta]([Al])([Al])([Al])([C])[C]\nTa (4f) [C][Ta]([C])([C])([C])([C])[C]\nC (4f) [Ta]12[Ta]3[Ta]1C14[Ta]2[Ta]4[Ta]31", + "composition": "C6Al2Ta8", + "cif_symmetrized": "data_Ta4AlC3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 24.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ta4AlC3\n_chemical_formula_sum 'Ta8 Al2 C6'\n_cell_volume 207.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.0 0.0 0.16 1.0\n Ta Ta1 4 0.33 0.67 0.44 1.0\n Al Al2 2 0.33 0.67 0.25 1.0\n C C3 4 0.33 0.67 0.89 1.0\n C C4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ta4AlC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 24.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta4AlC3\n_chemical_formula_sum 'Ta8 Al2 C6'\n_cell_volume 207.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.0 0.0 0.34 1.0\n Ta Ta9 1 0.0 0.0 0.84 1.0\n Ta Ta10 1 0.0 0.0 0.66 1.0\n Ta Ta11 1 0.0 0.0 0.16 1.0\n Ta Ta12 1 0.33 0.67 0.44 1.0\n Ta Ta13 1 0.67 0.33 0.94 1.0\n Ta Ta14 1 0.67 0.33 0.56 1.0\n Ta Ta15 1 0.33 0.67 0.06 1.0\n Al Al6 1 0.67 0.33 0.75 1.0\n Al Al7 1 0.33 0.67 0.25 1.0\n C C0 1 0.67 0.33 0.39 1.0\n C C1 1 0.33 0.67 0.89 1.0\n C C2 1 0.33 0.67 0.61 1.0\n C C3 1 0.0 0.0 0.0 1.0\n C C4 1 0.67 0.33 0.11 1.0\n C C5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ta\nTa 1 12.1\nTa 2 4.5 1 0\nTa 1 4.5 3 180 2 0\nTa 1 3.1 3 36 4 0\nTa 2 3.1 3 144 5 -60\nTa 3 3.1 5 31 1 91\nTa 4 3.1 1 144 5 0\nAl 3 2.9 2 39 7 0\nAl 1 2.9 4 39 8 0\nC 1 2.2 5 46 10 89\nC 2 2.2 6 46 9 -89\nC 3 2.2 7 46 9 89\nC 8 2.3 4 90 10 180\nC 4 2.2 8 46 14 91\nC 5 2.3 7 44 11 90", + "mbid": "mb-log-kvrh-05241", + "atom_sequences": "Ta Ta Ta Ta Ta Ta Ta Ta Al Al C C C C C C", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ta Ta Ta Ta Al Al C C C C C C 3.14 3.14 24.26 90 90 120", + "crystal_text_llm": "3.1 3.1 24.3\n90 90 120\nTa\n0.00 0.00 0.34\nTa\n0.00 0.00 0.84\nTa\n0.00 0.00 0.66\nTa\n0.00 0.00 0.16\nTa\n0.33 0.67 0.44\nTa\n0.67 0.33 0.94\nTa\n0.67 0.33 0.56\nTa\n0.33 0.67 0.06\nAl\n0.67 0.33 0.75\nAl\n0.33 0.67 0.25\nC\n0.67 0.33 0.39\nC\n0.33 0.67 0.89\nC\n0.33 0.67 0.61\nC\n0.00 0.00 0.00\nC\n0.67 0.33 0.11\nC\n0.00 0.00 0.50", + "slices": "Ta Ta Ta Ta Ta Ta Ta Ta Al Al C C C C C C 0 10 - o o 0 10 - - o 0 10 o o o 0 9 o - o 0 9 o o o 0 9 - - o 1 11 - - o 1 11 o - o 1 11 o o o 1 8 o o o 1 8 - o o 1 8 - - o 2 12 - - o 2 12 o - o 2 12 o o o 2 8 o o o 2 8 - o o 2 8 - - o 3 14 - o o 3 14 - - o 3 14 o o o 3 9 o - o 3 9 o o o 3 9 - - o 4 10 - o o 4 10 o o o 4 10 o + o 4 15 o + o 4 15 o o o 4 15 + + o 5 13 o o + 5 13 + o + 5 13 + + + 5 11 o o o 5 11 o - o 5 11 + o o 6 15 o o o 6 15 + o o 6 15 + + o 6 12 o o o 6 12 o - o 6 12 + o o 7 14 - o o 7 14 o o o 7 14 o + o 7 13 o + o 7 13 o o o 7 13 + + o 8 8 + + o 8 8 o + o 8 8 + o o 9 9 + + o 9 9 o + o 9 9 + o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Pd]234[Si]5[Pd@@]64[Pd@@]47[Pd@@]83[Si]2[Si]2[Pd@@]39[Pd]%101([Si]([Pd@@]1%10[Si]5[Pd@]291)[Si]67)[Si]3[Si]48\nPd (2d) [Sr]1[Pd@]23[Sr][Pd]456[Si]2[Pd]2784[Pd]41([Si]32)[Sr][Pd@]([Si]74)([Si]58)[Sr]6\nSi (2e) [Si][Si]123[Pd]456[Pd]71([Pd]12([Pd]34([Sr]5)[Sr]1)[Sr]7)[Sr]6", + "composition": "Pd2Si2Sr", + "cif_symmetrized": "data_Sr(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(SiPd)2\n_chemical_formula_sum 'Sr2 Si4 Pd4'\n_cell_volume 187.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 5.85\n_cell_angle_alpha 111.76\n_cell_angle_beta 111.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(SiPd)2\n_chemical_formula_sum 'Sr1 Si2 Pd2'\n_cell_volume 93.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.38 0.38 0.75 1.0\n Si Si2 1 0.62 0.62 0.25 1.0\n Pd Pd3 1 0.75 0.25 0.5 1.0\n Pd Pd4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSi 1 3.7\nSi 1 3.3 2 68\nPd 2 2.5 3 38 1 90\nPd 3 2.5 2 38 4 -180", + "mbid": "mb-log-kvrh-05283", + "atom_sequences": "Sr Si Si Pd Pd", + "atom_sequences_plusplus": "Sr Si Si Pd Pd 4.34 4.34 5.85 111 111 90", + "crystal_text_llm": "4.3 4.3 5.9\n111 111 89\nSr\n0.00 0.00 0.00\nSi\n0.38 0.38 0.75\nSi\n0.62 0.62 0.25\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Sr Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Ti]1[Ti][Ti]2[N]34[Ti]1[Ti]3[Ti]24\nIn (2c) [In]1[Ti@@]23[In]4[Ti@]51[Ti]167[Ti]895[In]7[Ti]2([Ti@@]23[In]8[In]92)([In]41)[In]6\nTi (4f) [N][Ti]([N])[N]", + "composition": "In2N2Ti4", + "cif_symmetrized": "data_Ti2InN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 13.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2InN\n_chemical_formula_sum 'Ti4 In2 N2'\n_cell_volume 117.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.92 1.0\n In In1 2 0.33 0.67 0.25 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 13.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2InN\n_chemical_formula_sum 'Ti4 In2 N2'\n_cell_volume 117.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.42 1.0\n Ti Ti1 1 0.33 0.67 0.58 1.0\n Ti Ti2 1 0.33 0.67 0.92 1.0\n Ti Ti3 1 0.67 0.33 0.08 1.0\n In In4 1 0.67 0.33 0.75 1.0\n In In5 1 0.33 0.67 0.25 1.0\n N N6 1 0.0 0.0 0.0 1.0\n N N7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 2 4.8 1 140\nTi 1 4.8 2 140 3 180\nIn 2 3.0 3 37 1 0\nIn 1 3.0 4 37 2 0\nN 4 2.1 6 99 1 131\nN 1 2.1 2 48 5 90", + "mbid": "mb-log-kvrh-05304", + "atom_sequences": "Ti Ti Ti Ti In In N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti In In N N 3.11 3.11 13.96 90 90 120", + "crystal_text_llm": "3.1 3.1 14.0\n90 90 119\nTi\n0.67 0.33 0.42\nTi\n0.33 0.67 0.58\nTi\n0.33 0.67 0.92\nTi\n0.67 0.33 0.08\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", + "slices": "Ti Ti Ti Ti In In N N 0 7 o o o 0 7 + o o 0 7 + + o 0 5 + o o 0 5 o o o 0 5 o - o 1 7 o o o 1 7 o + o 1 7 + + o 1 4 o + o 1 4 o o o 1 4 - o o 2 6 o o + 2 6 o + + 2 6 + + + 2 4 o + o 2 4 o o o 2 4 - o o 3 6 o o o 3 6 + o o 3 6 + + o 3 5 + o o 3 5 o o o 3 5 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "I4_1/amd\nAu (4c) Cl[Au]Cl\nCl (4e) Cl[Au].[Au]", + "composition": "Au4Cl4", + "cif_symmetrized": "data_AuCl\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural AuCl\n_chemical_formula_sum 'Au8 Cl8'\n_cell_volume 457.02\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 8 0.0 0.25 0.12 1.0\n Cl Cl1 8 0.0 0.0 0.29 1.0\n", + "cif_p1": "data_AuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 6.72\n_cell_angle_alpha 99.11\n_cell_angle_beta 114.88\n_cell_angle_gamma 114.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuCl\n_chemical_formula_sum 'Au4 Cl4'\n_cell_volume 228.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.0 0.5 0.0 1.0\n Au Au1 1 0.5 0.0 0.5 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n Au Au3 1 0.5 0.0 0.0 1.0\n Cl Cl4 1 0.75 0.42 0.17 1.0\n Cl Cl5 1 0.25 0.17 0.42 1.0\n Cl Cl6 1 0.25 0.58 0.83 1.0\n Cl Cl7 1 0.75 0.83 0.58 1.0\n", + "zmatrix": "Au\nAu 1 6.1\nAu 1 3.4 2 30\nAu 3 3.4 2 57 1 101\nCl 4 2.3 2 91 3 90\nCl 2 2.3 3 39 4 140\nCl 6 3.6 1 80 2 145\nCl 5 3.6 6 59 1 67", + "mbid": "mb-log-kvrh-05308", + "atom_sequences": "Au Au Au Au Cl Cl Cl Cl", + "atom_sequences_plusplus": "Au Au Au Au Cl Cl Cl Cl 6.72 6.72 6.72 99 114 114", + "crystal_text_llm": "6.7 6.7 6.7\n99 114 114\nAu\n0.00 0.50 0.00\nAu\n0.50 0.00 0.50\nAu\n0.00 0.00 0.00\nAu\n0.50 0.00 0.00\nCl\n0.75 0.42 0.17\nCl\n0.25 0.17 0.42\nCl\n0.25 0.58 0.83\nCl\n0.75 0.83 0.58", + "slices": "Au Au Au Au Cl Cl Cl Cl 0 4 - o o 0 6 o o - 1 5 o o o 1 7 o - o 2 7 - - - 2 5 o o o 3 6 o - - 3 4 o o o " + }, + { + "local_env": "C2/c\nO (2c) [Li][Zr](O[Zr]([Li])[Li])[Li]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nO (4f) [Li]O[Zr].[Li][Zr][Li].[Li]", + "composition": "Li4O6Zr2", + "cif_symmetrized": "data_Li2ZrO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.45\n_cell_length_b 9.15\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Li2ZrO3\n_chemical_formula_sum 'Li8 Zr4 O12'\n_cell_volume 252.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.26 0.25 1.0\n Li Li1 4 0.0 0.42 0.75 1.0\n Zr Zr2 4 0.0 0.09 0.75 1.0\n O O3 8 0.23 0.08 0.51 1.0\n O O4 4 0.25 0.25 0.0 1.0\n", + "cif_p1": "data_Li2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.46\n_cell_angle_alpha 101.12\n_cell_angle_beta 101.12\n_cell_angle_gamma 118.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZrO3\n_chemical_formula_sum 'Li4 Zr2 O6'\n_cell_volume 126.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.74 0.26 0.25 1.0\n Li Li1 1 0.26 0.74 0.75 1.0\n Li Li2 1 0.42 0.58 0.25 1.0\n Li Li3 1 0.58 0.42 0.75 1.0\n Zr Zr10 1 0.09 0.91 0.25 1.0\n Zr Zr11 1 0.91 0.09 0.75 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.69 0.85 0.99 1.0\n O O6 1 0.85 0.69 0.49 1.0\n O O7 1 0.31 0.15 0.01 1.0\n O O8 1 0.15 0.31 0.51 1.0\n O O9 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Li\nLi 1 5.2\nLi 1 2.9 2 32\nLi 2 2.9 3 61 1 0\nZr 3 3.0 2 61 4 180\nZr 4 3.0 1 61 3 180\nO 5 2.1 3 46 2 -124\nO 4 2.1 2 48 3 119\nO 3 2.1 1 48 4 61\nO 3 2.1 1 48 7 5\nO 4 2.1 2 48 3 -61\nO 6 2.1 4 46 1 -56", + "mbid": "mb-log-kvrh-05310", + "atom_sequences": "Li Li Li Li Zr Zr O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Zr Zr O O O O O O 5.32 5.32 5.46 101 101 118", + "crystal_text_llm": "5.3 5.3 5.5\n101 101 118\nLi\n0.74 0.26 0.25\nLi\n0.26 0.74 0.75\nLi\n0.42 0.58 0.25\nLi\n0.58 0.42 0.75\nZr\n0.09 0.91 0.25\nZr\n0.91 0.09 0.75\nO\n0.00 0.50 0.00\nO\n0.69 0.85 0.99\nO\n0.85 0.69 0.49\nO\n0.31 0.15 0.01\nO\n0.15 0.31 0.51\nO\n0.50 0.00 0.50", + "slices": "Li Li Li Li Zr Zr O O O O O O 0 9 o o o 0 11 o o o 0 8 o o o 0 7 o - - 0 6 + o o 0 10 + o o 1 8 - o o 1 6 o o + 1 9 o + + 1 10 o o o 1 11 o + o 1 7 o o o 2 6 o o o 2 10 o o o 2 11 o + o 2 9 o o o 2 7 o o - 2 8 o o o 3 10 o o o 3 9 o o + 3 7 o o o 3 11 o o o 3 8 o o o 3 6 + o + 4 7 - o - 4 8 - o o 4 10 o + o 4 6 o o o 4 9 o + o 4 11 o + o 5 11 o o o 5 7 o - o 5 6 + o + 5 8 o - o 5 10 + o o 5 9 + o + " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nCd (2f) [O][Cd]([O])([O])([O])([O])[O]\nO (4g) [Cd]O[W].[Cd]\nO (4g) [W]1O[W]O1.[Cd]", + "composition": "Cd2O8W2", + "cif_symmetrized": "data_CdWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.09\n_cell_length_b 6.01\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural CdWO4\n_chemical_formula_sum 'Cd2 W2 O8'\n_cell_volume 159.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.5 0.32 0.25 1.0\n W W1 2 0.0 0.17 0.75 1.0\n O O2 4 0.2 0.1 0.44 1.0\n O O3 4 0.24 0.36 0.88 1.0\n", + "cif_p1": "data_CdWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.2\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdWO4\n_chemical_formula_sum 'Cd2 W2 O8'\n_cell_volume 159.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd8 1 0.5 0.25 0.68 1.0\n Cd Cd9 1 0.5 0.75 0.32 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 0.0 0.75 0.83 1.0\n O O0 1 0.76 0.12 0.36 1.0\n O O1 1 0.24 0.38 0.36 1.0\n O O2 1 0.24 0.88 0.64 1.0\n O O3 1 0.76 0.62 0.64 1.0\n O O4 1 0.8 0.06 0.9 1.0\n O O5 1 0.2 0.44 0.9 1.0\n O O6 1 0.2 0.94 0.1 1.0\n O O7 1 0.8 0.56 0.1 1.0\n", + "zmatrix": "Cd\nCd 1 3.4\nW 2 3.7 1 69\nW 1 3.8 2 67 3 -86\nO 1 2.4 2 74 3 82\nO 3 1.8 2 30 1 9\nO 4 1.8 2 23 6 -174\nO 1 2.3 2 45 7 -87\nO 1 2.3 5 87 8 -95\nO 4 2.0 1 28 7 -152\nO 2 2.3 7 87 6 95\nO 2 2.3 5 51 8 117", + "mbid": "mb-log-kvrh-05311", + "atom_sequences": "Cd Cd W W O O O O O O O O", + "atom_sequences_plusplus": "Cd Cd W W O O O O O O O O 5.09 5.2 6.01 90 90 91", + "crystal_text_llm": "5.1 5.2 6.0\n90 90 91\nCd\n0.50 0.25 0.68\nCd\n0.50 0.75 0.32\nW\n0.00 0.25 0.17\nW\n0.00 0.75 0.83\nO\n0.76 0.12 0.36\nO\n0.24 0.38 0.36\nO\n0.24 0.88 0.64\nO\n0.76 0.62 0.64\nO\n0.80 0.06 0.90\nO\n0.20 0.44 0.90\nO\n0.20 0.94 0.10\nO\n0.80 0.56 0.10", + "slices": "Cd Cd W W O O O O O O O O 0 6 o - o 0 5 o o o 0 9 o o o 0 4 o o o 0 8 o o o 0 7 o o o 1 5 o o o 1 10 o o o 1 6 o o o 1 11 o o o 1 7 o o o 1 4 o + o 2 8 - o - 2 4 - o o 2 11 - o o 2 10 o - o 2 9 o o - 2 5 o o o 3 7 - o o 3 11 - o + 3 8 - + o 3 9 o o o 3 6 o o o 3 10 o o + 8 10 + - + 9 11 - o + " + }, + { + "local_env": "I4_1/a\nW (2a) [O][W]([O])([O])[O]\nBa (2b) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (8f) O=[W]", + "composition": "Ba2O8W2", + "cif_symmetrized": "data_BaWO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 12.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural BaWO4\n_chemical_formula_sum 'Ba4 W4 O16'\n_cell_volume 424.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.5 1.0\n W W1 4 0.0 0.0 0.0 1.0\n O O2 16 0.13 0.27 0.33 1.0\n", + "cif_p1": "data_BaWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 7.61\n_cell_angle_alpha 112.16\n_cell_angle_beta 112.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWO4\n_chemical_formula_sum 'Ba2 W2 O8'\n_cell_volume 212.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.63 0.87 0.25 1.0\n Ba Ba9 1 0.37 0.13 0.75 1.0\n W W10 1 0.12 0.37 0.25 1.0\n W W11 1 0.88 0.63 0.75 1.0\n O O0 1 0.19 0.58 0.91 1.0\n O O1 1 0.33 0.69 0.41 1.0\n O O2 1 0.08 0.22 0.41 1.0\n O O3 1 0.72 0.83 0.91 1.0\n O O4 1 0.28 0.17 0.09 1.0\n O O5 1 0.92 0.78 0.59 1.0\n O O6 1 0.67 0.31 0.59 1.0\n O O7 1 0.81 0.42 0.09 1.0\n", + "zmatrix": "Ba\nBa 1 7.2\nW 1 4.1 2 32\nW 2 4.1 1 32 3 -180\nO 2 2.8 3 76 4 87\nO 3 1.8 1 37 4 55\nO 3 1.8 2 26 6 -137\nO 4 1.8 6 75 5 -42\nO 3 1.8 7 108 6 119\nO 4 1.8 1 26 8 -114\nO 4 1.8 2 37 8 -148\nO 1 2.8 10 74 9 -58", + "mbid": "mb-log-kvrh-05324", + "atom_sequences": "Ba Ba W W O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba W W O O O O O O O O 5.74 5.74 7.61 112 112 90", + "crystal_text_llm": "5.7 5.7 7.6\n112 112 89\nBa\n0.63 0.87 0.25\nBa\n0.37 0.13 0.75\nW\n0.12 0.37 0.25\nW\n0.88 0.63 0.75\nO\n0.19 0.58 0.91\nO\n0.33 0.69 0.41\nO\n0.08 0.22 0.41\nO\n0.72 0.83 0.91\nO\n0.28 0.17 0.09\nO\n0.92 0.78 0.59\nO\n0.67 0.31 0.59\nO\n0.81 0.42 0.09", + "slices": "Ba Ba W W O O O O O O O O 0 4 o o - 0 5 o o o 0 8 o + o 0 10 o + o 0 11 o o o 0 7 o o - 0 9 o o o 0 6 + + o 1 9 - - o 1 6 o o o 1 8 o o + 1 4 o o o 1 5 o - o 1 7 o - o 1 10 o o o 1 11 o o + 2 6 o o o 2 11 - o o 2 8 o o o 2 5 o o o 3 10 o o o 3 7 o o o 3 4 + o o 3 9 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Mg][Si]12([Sr])([Sr][Mg]2)[Sr][Mg]1.[Sr][Mg][Sr]\nSr (4c) [Mg][Si][Mg][Si]([Sr][Si]1([Mg])([Mg])[Sr][Si][Mg][Si][Sr]1)[Mg]\nMg (4c) [Sr]1[Si@]23[Sr][Si@@]41[Sr][Si]15([Mg]3)[Mg][Si]([Mg]2)([Sr]4)([Sr]1)[Sr]5", + "composition": "Mg4Si4Sr4", + "cif_symmetrized": "data_SrMgSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.82\n_cell_length_b 4.6\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrMgSi\n_chemical_formula_sum 'Sr4 Mg4 Si4'\n_cell_volume 306.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.01 0.25 0.18 1.0\n Mg Mg1 4 0.14 0.25 0.56 1.0\n Si Si2 4 0.22 0.75 0.39 1.0\n", + "cif_p1": "data_SrMgSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 7.82\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSi\n_chemical_formula_sum 'Sr4 Mg4 Si4'\n_cell_volume 306.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.25 0.01 0.82 1.0\n Sr Sr9 1 0.25 0.51 0.68 1.0\n Sr Sr10 1 0.75 0.49 0.32 1.0\n Sr Sr11 1 0.75 0.99 0.18 1.0\n Mg Mg0 1 0.75 0.36 0.94 1.0\n Mg Mg1 1 0.25 0.64 0.06 1.0\n Mg Mg2 1 0.75 0.86 0.56 1.0\n Mg Mg3 1 0.25 0.14 0.44 1.0\n Si Si4 1 0.75 0.22 0.61 1.0\n Si Si5 1 0.25 0.28 0.11 1.0\n Si Si6 1 0.25 0.78 0.39 1.0\n Si Si7 1 0.75 0.72 0.89 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 2 3.9 1 100\nSr 3 4.1 2 100 1 -180\nMg 2 3.4 1 58 3 -90\nMg 3 3.4 4 58 2 90\nMg 4 3.4 3 57 2 37\nMg 1 3.4 2 57 3 -37\nSi 8 2.8 5 29 3 54\nSi 6 2.9 8 31 3 111\nSi 7 2.8 6 29 2 -54\nSi 5 2.9 7 31 2 -111", + "mbid": "mb-log-kvrh-05329", + "atom_sequences": "Sr Sr Sr Sr Mg Mg Mg Mg Si Si Si Si", + "atom_sequences_plusplus": "Sr Sr Sr Sr Mg Mg Mg Mg Si Si Si Si 4.6 7.82 8.53 90 90 90", + "crystal_text_llm": "4.6 7.8 8.5\n90 90 90\nSr\n0.25 0.01 0.82\nSr\n0.25 0.51 0.68\nSr\n0.75 0.49 0.32\nSr\n0.75 0.99 0.18\nMg\n0.75 0.36 0.94\nMg\n0.25 0.64 0.06\nMg\n0.75 0.86 0.56\nMg\n0.25 0.14 0.44\nSi\n0.75 0.22 0.61\nSi\n0.25 0.28 0.11\nSi\n0.25 0.78 0.39\nSi\n0.75 0.72 0.89", + "slices": "Sr Sr Sr Sr Mg Mg Mg Mg Si Si Si Si 0 6 - - o 0 6 o - o 0 3 - - + 0 3 o - + 0 11 - - o 0 11 o - o 0 8 - o o 0 8 o o o 0 4 - o o 0 4 o o o 0 5 o - + 0 7 o o o 0 9 o o + 1 8 - o o 1 8 o o o 1 2 - o o 1 2 o o o 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 7 o o o 1 10 o o o 1 5 o o + 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 + o o 2 10 o o o 2 10 + o o 2 4 o o - 2 8 o o o 2 6 o o o 3 5 o o o 3 5 + o o 3 10 o o o 3 10 + o o 3 9 o + o 3 9 + + o 3 7 o + o 3 7 + + o 3 11 o o - 3 6 o o o 3 4 o + - 4 9 o o + 4 9 + o + 4 5 o o + 4 5 + o + 4 8 o o o 4 11 o o o 5 11 - o - 5 11 o o - 5 9 o o o 5 10 o o o 6 10 o o o 6 10 + o o 6 7 o + o 6 7 + + o 6 11 o o o 6 8 o + o 7 8 - o o 7 8 o o o 7 10 o - o 7 9 o o o " + }, + { + "local_env": "P6_3/mmc\nPt (2a) [Sn][Pt]12[Sn][Pt]342([Sn]1)[Sn][Pt]4([Sn]3)[Sn]\nSn (2c) [Pt]1[Pt][Sn]21[Pt][Pt]2.[Pt][Pt]", + "composition": "Pt2Sn2", + "cif_symmetrized": "data_SnPt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SnPt\n_chemical_formula_sum 'Sn2 Pt2'\n_cell_volume 83.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 2 0.33 0.67 0.25 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPt\n_chemical_formula_sum 'Sn2 Pt2'\n_cell_volume 83.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.67 0.33 0.75 1.0\n Sn Sn1 1 0.33 0.67 0.25 1.0\n Pt Pt2 1 0.0 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.7\nPt 2 2.8 1 49\nPt 3 2.8 2 60 1 -131", + "mbid": "mb-log-kvrh-05332", + "atom_sequences": "Sn Sn Pt Pt", + "atom_sequences_plusplus": "Sn Sn Pt Pt 4.18 4.18 5.52 90 90 120", + "crystal_text_llm": "4.2 4.2 5.5\n90 90 119\nSn\n0.67 0.33 0.75\nSn\n0.33 0.67 0.25\nPt\n0.00 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Sn Sn Pt Pt 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pnma\nCa (4c) [Ca]1[Pd@@]23[Sn][Pd@]41[Ca][Pd]15([Ca]3)[Sn][Pd@]3([Sn]2)[Ca][Pd]([Sn]4)([Sn]3)([Ca]1)[Sn]5\nSn (4c) [Ca]1[Pd@]23[Ca][Pd@@]41[Sn@@]13[Pd]3([Ca]2)([Ca]4)[Ca][Pd]1[Ca]3\nPd (4c) [Ca]1[Sn][Pd]2345[Sn]1[Ca][Sn]4[Ca][Sn@@]5([Ca]2)[Ca]3", + "composition": "Ca4Pd4Sn4", + "cif_symmetrized": "data_CaSnPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.38\n_cell_length_b 4.63\n_cell_length_c 8.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaSnPd\n_chemical_formula_sum 'Ca4 Sn4 Pd4'\n_cell_volume 278.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.31 1.0\n Sn Sn1 4 0.17 0.25 0.93 1.0\n Pd Pd2 4 0.21 0.75 0.11 1.0\n", + "cif_p1": "data_CaSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 7.38\n_cell_length_c 8.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnPd\n_chemical_formula_sum 'Ca4 Sn4 Pd4'\n_cell_volume 278.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.48 0.19 1.0\n Ca Ca1 1 0.25 0.52 0.81 1.0\n Ca Ca2 1 0.25 0.02 0.69 1.0\n Ca Ca3 1 0.75 0.98 0.31 1.0\n Sn Sn8 1 0.75 0.33 0.57 1.0\n Sn Sn9 1 0.25 0.67 0.43 1.0\n Sn Sn10 1 0.75 0.83 0.93 1.0\n Sn Sn11 1 0.25 0.17 0.07 1.0\n Pd Pd4 1 0.75 0.21 0.89 1.0\n Pd Pd5 1 0.75 0.71 0.61 1.0\n Pd Pd6 1 0.25 0.79 0.11 1.0\n Pd Pd7 1 0.25 0.29 0.39 1.0\n", + "zmatrix": "Ca\nCa 1 5.6\nCa 2 3.8 1 73\nCa 1 3.8 2 73 3 180\nSn 1 3.3 2 33 3 -53\nSn 2 3.3 1 33 4 53\nSn 2 3.4 5 88 6 -93\nSn 1 3.4 6 88 5 93\nPd 5 2.7 3 61 2 72\nPd 7 2.7 6 29 5 51\nPd 6 2.7 4 61 1 -72\nPd 8 2.7 5 29 6 -51", + "mbid": "mb-log-kvrh-05335", + "atom_sequences": "Ca Ca Ca Ca Sn Sn Sn Sn Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ca Ca Ca Ca Sn Sn Sn Sn Pd Pd Pd Pd 4.63 7.38 8.13 90 90 90", + "crystal_text_llm": "4.6 7.4 8.1\n90 90 90\nCa\n0.75 0.48 0.19\nCa\n0.25 0.52 0.81\nCa\n0.25 0.02 0.69\nCa\n0.75 0.98 0.31\nSn\n0.75 0.33 0.57\nSn\n0.25 0.67 0.43\nSn\n0.75 0.83 0.93\nSn\n0.25 0.17 0.07\nPd\n0.75 0.21 0.89\nPd\n0.75 0.71 0.61\nPd\n0.25 0.79 0.11\nPd\n0.25 0.29 0.39", + "slices": "Ca Ca Ca Ca Sn Sn Sn Sn Pd Pd Pd Pd 0 7 o o o 0 7 + o o 0 11 o o o 0 11 + o o 0 10 o o o 0 10 + o o 0 1 o o - 0 1 + o - 0 5 o o o 0 5 + o o 0 8 o o - 0 4 o o o 0 3 o - o 0 3 o o o 0 6 o o - 0 9 o o o 1 4 - o o 1 4 o o o 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 11 o o o 1 2 o o o 1 2 o + o 1 7 o o + 1 5 o o o 1 10 o o + 2 9 - - o 2 9 o - o 2 3 - - o 2 3 o - o 2 6 - - o 2 6 o - o 2 4 - o o 2 4 o o o 2 8 - o o 2 8 o o o 2 5 o - o 2 10 o - + 2 11 o o o 2 7 o o + 3 10 o o o 3 10 + o o 3 5 o o o 3 5 + o o 3 7 o + o 3 7 + + o 3 11 o + o 3 11 + + o 3 6 o o - 3 9 o o o 3 8 o + - 3 4 o + o 4 11 o o o 4 11 + o o 4 8 o o o 4 9 o o o 5 9 - o o 5 9 o o o 5 11 o o o 5 10 o o o 6 10 o o + 6 10 + o + 6 9 o o o 6 8 o + o 7 8 - o - 7 8 o o - 7 10 o - o 7 11 o o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [Ta]1234[Ta]567[Fe]89%102[Ta]2%111[Fe]1%12%133[Fe]3%1445[Ta]456[Fe]6%1578[Fe]789%11[Ta]921[Fe]%13%144([Fe]%10%12367)[Ta]5%1589\nTa (4f) [Fe]1234[Fe]567[Fe]891[Ta]1%10%113[Fe]3%122[Ta]2%1345[Fe]456[Ta]6%1478[Fe]791[Fe]189%11[Fe]%11%15%10%12[Fe]%10%1232[Fe]23%134[Fe]4%1356[Fe]%1471([Ta]8%11%1024)[Ta]9%15%123%13\nFe (6h) [Fe]12345[Fe]6789[Fe]%10%11%122[Fe]2%13%141[Fe]136%10[Ta]367[Fe]7%10%155[Fe]5%16%174[Ta]8%11([Ta]9375)[Ta]%12%13%16[Ta]%14%15%17[Ta]216%10", + "composition": "Fe8Ta4", + "cif_symmetrized": "data_TaFe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TaFe2\n_chemical_formula_sum 'Ta4 Fe8'\n_cell_volume 156.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.33 0.67 0.07 1.0\n Fe Fe1 6 0.17 0.34 0.75 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TaFe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaFe2\n_chemical_formula_sum 'Ta4 Fe8'\n_cell_volume 156.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.67 0.33 0.57 1.0\n Ta Ta1 1 0.33 0.67 0.43 1.0\n Ta Ta2 1 0.33 0.67 0.07 1.0\n Ta Ta3 1 0.67 0.33 0.93 1.0\n Fe Fe4 1 0.0 0.0 0.5 1.0\n Fe Fe5 1 0.0 0.0 0.0 1.0\n Fe Fe6 1 0.17 0.34 0.75 1.0\n Fe Fe7 1 0.17 0.83 0.75 1.0\n Fe Fe8 1 0.66 0.83 0.75 1.0\n Fe Fe9 1 0.83 0.66 0.25 1.0\n Fe Fe10 1 0.83 0.17 0.25 1.0\n Fe Fe11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Ta\nTa 1 3.0\nTa 2 2.9 1 111\nTa 1 2.9 2 111 3 180\nFe 2 2.8 1 58 3 90\nFe 3 2.8 5 62 2 -180\nFe 5 2.4 1 64 4 34\nFe 7 2.4 2 65 5 -147\nFe 8 2.4 7 60 1 -35\nFe 2 2.8 3 59 1 30\nFe 10 2.4 1 65 5 -92\nFe 11 2.4 10 60 5 30", + "mbid": "mb-log-kvrh-05343", + "atom_sequences": "Ta Ta Ta Ta Fe Fe Fe Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Ta Ta Ta Ta Fe Fe Fe Fe Fe Fe Fe Fe 4.79 4.79 7.89 90 90 120", + "crystal_text_llm": "4.8 4.8 7.9\n90 90 120\nTa\n0.67 0.33 0.57\nTa\n0.33 0.67 0.43\nTa\n0.33 0.67 0.07\nTa\n0.67 0.33 0.93\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nFe\n0.17 0.34 0.75\nFe\n0.17 0.83 0.75\nFe\n0.66 0.83 0.75\nFe\n0.83 0.66 0.25\nFe\n0.83 0.17 0.25\nFe\n0.34 0.17 0.25", + "slices": "Ta Ta Ta Ta Fe Fe Fe Fe Fe Fe Fe Fe 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 6 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 7 o o o 1 2 o o o 1 8 o o o 2 5 o o o 2 5 o + o 2 5 + + o 2 6 o o - 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 7 o o - 2 11 o + o 2 11 o o o 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + o + 3 5 + + + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "C2/m\nPd (2h) [Pd]1[Pd]2[Pd@@]34[Pd]5[Pd@]67[Pd@@]81[Pd]196([Pd@]2([Pd@]81[Pd]5)[As]49)[As]37\nPd (2i) [As]12[Pd@@]34[Pd]567[Pd@@]81[Pd@]17[Pd]79%10[Pd]%11%1225[Pd@@]24[Pd]4%12([Pd@@]36[Pd@]194)[Pd@@]%102[Pd@@]87%11\nPd (2i) [Pd]12[Pd]3[Pd]4[Pd@]56[Pd]1[Pd]175[Pd@@]52[Pd]2[Pd@]83[Pd]3152[Pd]468[As]73\nAs (2i) [Pd]1[Pd]2[As]3[Pd]456[Pd]1[Pd]5[Pd]3[Pd]6[Pd]24\nPd (4j) [Pd]12[Pd]3[Pd@@]45[Pd]673[Pd]389[As]1[Pd]1%103[Pd@@]32[As]([Pd@]24[Pd@@]13[Pd@]792)[Pd]568%10", + "composition": "As2Pd10", + "cif_symmetrized": "data_AsPd5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.62\n_cell_length_b 7.84\n_cell_length_c 8.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 98.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural AsPd5\n_chemical_formula_sum 'As4 Pd20'\n_cell_volume 374.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.23 0.0 0.71 1.0\n Pd Pd1 8 0.04 0.24 0.17 1.0\n Pd Pd2 4 0.0 0.18 0.5 1.0\n Pd Pd3 4 0.15 0.5 0.65 1.0\n Pd Pd4 4 0.24 0.5 0.99 1.0\n", + "cif_p1": "data_AsPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 8.6\n_cell_angle_alpha 95.04\n_cell_angle_beta 95.04\n_cell_angle_gamma 108.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPd5\n_chemical_formula_sum 'As2 Pd10'\n_cell_volume 187.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.25 0.2 0.71 1.0\n As As1 1 0.8 0.75 0.29 1.0\n Pd Pd2 1 0.23 0.7 0.83 1.0\n Pd Pd3 1 0.3 0.77 0.17 1.0\n Pd Pd4 1 0.75 0.18 0.83 1.0\n Pd Pd5 1 0.82 0.25 0.17 1.0\n Pd Pd6 1 0.67 0.62 0.65 1.0\n Pd Pd7 1 0.38 0.33 0.35 1.0\n Pd Pd8 1 0.77 0.72 0.99 1.0\n Pd Pd9 1 0.28 0.23 0.01 1.0\n Pd Pd10 1 0.84 0.16 0.5 1.0\n Pd Pd11 1 0.21 0.79 0.5 1.0\n", + "zmatrix": "As\nAs 1 5.1\nPd 1 2.5 2 87\nPd 2 2.5 1 87 3 -73\nPd 1 2.5 3 107 2 85\nPd 2 2.5 4 107 1 85\nPd 1 2.5 5 68 3 58\nPd 2 2.5 7 56 6 55\nPd 3 2.8 5 44 7 -97\nPd 4 2.8 6 44 8 -97\nPd 8 2.8 7 60 6 41\nPd 7 2.8 8 60 3 -41", + "mbid": "mb-log-kvrh-05346", + "atom_sequences": "As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 4.82 4.82 8.6 95 95 108", + "crystal_text_llm": "4.8 4.8 8.6\n95 95 108\nAs\n0.25 0.20 0.71\nAs\n0.80 0.75 0.29\nPd\n0.23 0.70 0.83\nPd\n0.30 0.77 0.17\nPd\n0.75 0.18 0.83\nPd\n0.82 0.25 0.17\nPd\n0.67 0.62 0.65\nPd\n0.38 0.33 0.35\nPd\n0.77 0.72 0.99\nPd\n0.28 0.23 0.01\nPd\n0.84 0.16 0.50\nPd\n0.21 0.79 0.50", + "slices": "As As Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 10 - o o 0 4 - o o 0 4 o o o 0 2 o o o 0 2 o - o 0 11 o - o 0 6 o o o 0 6 - - o 0 9 o o + 0 7 o o o 1 8 o o - 1 7 o o o 1 7 + + o 1 5 o + o 1 5 o o o 1 3 o o o 1 3 + o o 1 10 o + o 1 11 + o o 1 6 o o o 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o + o 2 11 o o o 2 9 o + + 2 9 o o + 2 8 - o o 2 8 o o o 2 3 o o + 3 8 - o - 3 8 o o - 3 5 - o o 3 5 o + o 3 9 o + o 3 9 o o o 3 7 o + o 3 7 o o o 3 11 o o o 4 6 o o o 4 6 o - o 4 9 o o + 4 9 + o + 4 8 o o o 4 8 o - o 4 10 o o o 4 5 o o + 5 9 o o o 5 9 + o o 5 8 o o - 5 8 o - - 5 7 o o o 5 7 + o o 5 10 o o o 6 7 o o o 6 10 o + o 6 10 o o o 6 11 o o o 6 11 + o o 6 8 o o o 7 9 o o o 7 10 - o o 7 10 o o o 7 11 o o o 7 11 o - o 8 9 o o + 8 9 + + + 10 11 o - o 10 11 + - o 10 11 + o o " + }, + { + "local_env": "Pna2_1\nN (4a) [Be][N]([Ge])([Ge])[Be]\nN (4a) [Be][N]([Ge])([Ge])[Be]\nBe (4a) [N][Be][N].[N].[N]\nGe (4a) [N][Ge]([N])([N])[N]", + "composition": "Be4Ge4N8", + "cif_symmetrized": "data_BeGeN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.18\n_cell_length_b 5.95\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural BeGeN2\n_chemical_formula_sum 'Be4 Ge4 N8'\n_cell_volume 150.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.08 0.63 0.99 1.0\n Ge Ge1 4 0.09 0.12 0.99 1.0\n N N2 4 0.07 0.62 0.36 1.0\n N N3 4 0.09 0.13 0.38 1.0\n", + "cif_p1": "data_BeGeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.95\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeGeN2\n_chemical_formula_sum 'Be4 Ge4 N8'\n_cell_volume 150.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.58 0.87 0.99 1.0\n Be Be1 1 0.42 0.13 0.49 1.0\n Be Be2 1 0.92 0.37 0.49 1.0\n Be Be3 1 0.08 0.63 0.99 1.0\n Ge Ge4 1 0.59 0.38 0.99 1.0\n Ge Ge5 1 0.41 0.62 0.49 1.0\n Ge Ge6 1 0.91 0.88 0.49 1.0\n Ge Ge7 1 0.09 0.12 0.99 1.0\n N N8 1 0.59 0.37 0.38 1.0\n N N9 1 0.41 0.63 0.88 1.0\n N N10 1 0.91 0.87 0.88 1.0\n N N11 1 0.09 0.13 0.38 1.0\n N N12 1 0.57 0.88 0.36 1.0\n N N13 1 0.43 0.12 0.86 1.0\n N N14 1 0.93 0.38 0.86 1.0\n N N15 1 0.07 0.62 0.36 1.0\n", + "zmatrix": "Be\nBe 1 5.2\nBe 2 3.0 1 55\nBe 1 3.0 2 55 3 180\nGe 3 3.0 1 45 2 -46\nGe 2 3.0 4 45 1 -46\nGe 1 3.0 3 45 6 -90\nGe 2 3.0 4 45 5 90\nN 2 1.8 3 33 6 34\nN 1 1.8 4 33 5 34\nN 1 1.8 7 37 10 123\nN 2 1.8 9 111 8 83\nN 7 1.9 6 37 10 -124\nN 2 1.8 8 36 5 38\nN 3 1.8 5 36 11 67\nN 6 1.9 12 58 13 70", + "mbid": "mb-log-kvrh-05351", + "atom_sequences": "Be Be Be Be Ge Ge Ge Ge N N N N N N N N", + "atom_sequences_plusplus": "Be Be Be Be Ge Ge Ge Ge N N N N N N N N 5.18 5.95 4.87 90 90 90", + "crystal_text_llm": "5.2 6.0 4.9\n90 90 90\nBe\n0.58 0.87 0.99\nBe\n0.42 0.13 0.49\nBe\n0.92 0.37 0.49\nBe\n0.08 0.63 0.99\nGe\n0.59 0.38 0.99\nGe\n0.41 0.62 0.49\nGe\n0.91 0.88 0.49\nGe\n0.09 0.12 0.99\nN\n0.59 0.37 0.38\nN\n0.41 0.63 0.88\nN\n0.91 0.87 0.88\nN\n0.09 0.13 0.38\nN\n0.57 0.88 0.36\nN\n0.43 0.12 0.86\nN\n0.93 0.38 0.86\nN\n0.07 0.62 0.36", + "slices": "Be Be Be Be Ge Ge Ge Ge N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o + 0 10 o o o 1 11 o o o 1 12 o - o 1 13 o o o 1 8 o o o 2 8 o o o 2 11 + o o 2 15 + o o 2 14 o o o 3 14 - o o 3 15 o o + 3 10 - o o 3 9 o o o 4 13 o o o 4 8 o o + 4 9 o o o 4 14 o o o 5 15 o o o 5 8 o o o 5 12 o o o 5 9 o o o 6 12 o o o 6 15 + o o 6 10 o o o 6 11 + + o 7 10 - - o 7 14 - o o 7 11 o o + 7 13 o o o " + }, + { + "local_env": "C2/m\nMo (1a) [Al]12[Al@]34[Al@@]56[Mo]789%10[Al@@]%112[Al@@]21[Al@@]37[Al@@]92[Al@@]1%11[Al]5[Al@@]26[Al@@]48[Al@]%1012\nAl (2i) [Al]12345[Al]678[Mo]9%101[Al]1%112[Al]2%123[Mo@@]79[Al@@]3%12[Al]795[Mo@@]83[Mo]346[Al@]%101[Al@@]93[Mo@]%1127\nAl (2i) [Al]12345[Mo]678[Al]9%105[Mo]5%113[Al]349[Mo]491[Al@]1%12[Mo]%132([Al@@]61[Al@]85[Al@@]%119%12)[Al@@]7%10[Al@]34%13\nAl (2i) [Al]12[Mo@@]34[Al]561[Al@@]17[Al]894[Al]3[Mo@]32[Al@]24[Al]%10%1168[Mo]651[Al@@]3%10[Al@@]46[Mo]792%11\nMo (2i) [Al]1[Al]2[Al@@]34[Al@@]52[Mo]2678[Al]9%101[Al][Al]3[Al@@]47[Al]58([Al]29)[Al]6%10\nAl (2i) [Al]1[Mo]234[Al][Mo@@]51[Al@@]16[Al]7892[Al@@]23[Al]3%109[Al@@]47[Mo@@]1%10[Al@]16[Al@@]58[Mo@@]231", + "composition": "Al8Mo3", + "cif_symmetrized": "data_Al8Mo3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.23\n_cell_length_b 3.65\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Al8Mo3\n_chemical_formula_sum 'Al16 Mo6'\n_cell_volume 334.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.04 0.5 0.82 1.0\n Al Al1 4 0.13 0.5 0.46 1.0\n Al Al2 4 0.19 0.0 0.28 1.0\n Al Al3 4 0.23 0.5 0.09 1.0\n Mo Mo4 4 0.09 0.0 0.66 1.0\n Mo Mo5 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Al8Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 4.96\n_cell_length_c 10.09\n_cell_angle_alpha 99.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al8Mo3\n_chemical_formula_sum 'Al8 Mo3'\n_cell_volume 167.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.27 0.54 0.91 1.0\n Al Al1 1 0.73 0.46 0.09 1.0\n Al Al2 1 0.46 0.92 0.18 1.0\n Al Al3 1 0.54 0.08 0.82 1.0\n Al Al4 1 0.19 0.37 0.28 1.0\n Al Al5 1 0.81 0.63 0.72 1.0\n Al Al6 1 0.37 0.74 0.54 1.0\n Al Al7 1 0.63 0.26 0.46 1.0\n Mo Mo8 1 0.0 0.0 0.0 1.0\n Mo Mo9 1 0.09 0.19 0.66 1.0\n Mo Mo10 1 0.91 0.81 0.34 1.0\n", + "zmatrix": "Al\nAl 1 8.4\nAl 2 2.8 1 70\nAl 1 2.8 2 70 3 -180\nAl 2 2.7 3 63 4 34\nAl 1 2.7 4 63 5 -47\nAl 6 2.7 5 32 3 53\nAl 5 2.7 7 62 6 0\nMo 2 2.8 5 66 3 -115\nMo 4 2.6 6 59 1 73\nMo 3 2.6 5 59 2 -73", + "mbid": "mb-log-kvrh-05357", + "atom_sequences": "Al Al Al Al Al Al Al Al Mo Mo Mo", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Mo Mo Mo 3.65 4.96 10.09 99 90 111", + "crystal_text_llm": "3.7 5.0 10.1\n99 90 111\nAl\n0.27 0.54 0.91\nAl\n0.73 0.46 0.09\nAl\n0.46 0.92 0.18\nAl\n0.54 0.08 0.82\nAl\n0.19 0.37 0.28\nAl\n0.81 0.63 0.72\nAl\n0.37 0.74 0.54\nAl\n0.63 0.26 0.46\nMo\n0.00 0.00 0.00\nMo\n0.09 0.19 0.66\nMo\n0.91 0.81 0.34", + "slices": "Al Al Al Al Al Al Al Al Mo Mo Mo 0 3 - o o 0 3 o o o 0 3 o + o 0 1 - o + 0 1 o o + 0 5 - o o 0 5 o o o 0 8 o + + 0 8 o o + 0 8 + + + 0 9 o o o 0 2 o o + 1 8 o o o 1 8 + o o 1 8 + + o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o - 1 10 o o o 2 4 o o o 2 4 o + o 2 4 + + o 2 10 - o o 2 10 o o o 2 8 o + o 2 8 + + o 2 7 o + o 3 5 - - o 3 5 o - o 3 5 o o o 3 8 o o + 3 8 + o + 3 9 o o o 3 9 + o o 3 6 o - o 4 7 - o o 4 7 o o o 4 10 - o o 4 10 - - o 4 10 o o o 4 8 o o o 4 6 o o o 5 9 o o o 5 9 + o o 5 9 + + o 5 6 o o o 5 6 + o o 5 7 o o o 5 8 + + + 6 7 - o o 6 7 o o o 6 7 o + o 6 9 o o o 6 9 o + o 6 9 + + o 6 10 - o o 6 10 o o o 7 10 - - o 7 10 o - o 7 10 o o o 7 9 o o o 7 9 + o o " + }, + { + "local_env": "P4_12_12\nLi (4a) [Li][O].[O].[O].[O]\nAl (4a) [O][Al]([O])([O])[O]\nO (8b) [Li][Al]O[Al].[Li]", + "composition": "Al4Li4O8", + "cif_symmetrized": "data_LiAlO2\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural LiAlO2\n_chemical_formula_sum 'Li4 Al4 O8'\n_cell_volume 173.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.19 0.19 0.5 1.0\n Al Al1 4 0.18 0.18 0.0 1.0\n O O2 8 0.16 0.79 0.48 1.0\n", + "cif_p1": "data_LiAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlO2\n_chemical_formula_sum 'Li4 Al4 O8'\n_cell_volume 173.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.69 0.31 0.25 1.0\n Li Li1 1 0.19 0.19 0.5 1.0\n Li Li2 1 0.31 0.69 0.75 1.0\n Li Li3 1 0.81 0.81 0.0 1.0\n Al Al12 1 0.82 0.82 0.5 1.0\n Al Al13 1 0.68 0.32 0.75 1.0\n Al Al14 1 0.32 0.68 0.25 1.0\n Al Al15 1 0.18 0.18 0.0 1.0\n O O4 1 0.29 0.34 0.23 1.0\n O O5 1 0.16 0.79 0.48 1.0\n O O6 1 0.79 0.16 0.52 1.0\n O O7 1 0.84 0.21 0.98 1.0\n O O8 1 0.21 0.84 0.02 1.0\n O O9 1 0.66 0.71 0.27 1.0\n O O10 1 0.34 0.29 0.77 1.0\n O O11 1 0.71 0.66 0.73 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.1 1 84\nLi 1 3.1 3 95 2 138\nAl 4 3.2 1 61 3 35\nAl 3 2.7 2 64 5 -57\nAl 1 2.7 2 64 4 0\nAl 7 3.2 2 61 1 75\nO 8 1.8 7 28 2 -23\nO 7 1.8 3 34 9 119\nO 6 1.8 1 34 2 110\nO 6 1.8 11 110 3 180\nO 7 1.8 10 110 9 124\nO 5 1.8 7 28 4 -23\nO 6 1.8 2 37 3 57\nO 5 1.8 6 28 3 51", + "mbid": "mb-log-kvrh-05374", + "atom_sequences": "Li Li Li Li Al Al Al Al O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Al Al Al Al O O O O O O O O 5.23 5.23 6.33 90 90 90", + "crystal_text_llm": "5.2 5.2 6.3\n90 90 90\nLi\n0.69 0.31 0.25\nLi\n0.19 0.19 0.50\nLi\n0.31 0.69 0.75\nLi\n0.81 0.81 0.00\nAl\n0.82 0.82 0.50\nAl\n0.68 0.32 0.75\nAl\n0.32 0.68 0.25\nAl\n0.18 0.18 0.00\nO\n0.29 0.34 0.23\nO\n0.16 0.79 0.48\nO\n0.79 0.16 0.52\nO\n0.84 0.21 0.98\nO\n0.21 0.84 0.02\nO\n0.66 0.71 0.27\nO\n0.34 0.29 0.77\nO\n0.71 0.66 0.73", + "slices": "Li Li Li Li Al Al Al Al O O O O O O O O 0 8 o o o 0 13 o o o 0 11 o o - 0 10 o o o 1 9 o - o 1 10 - o o 1 8 o o o 1 14 o o o 2 9 o o o 2 12 o o + 2 15 o o o 2 14 o o o 3 15 o o - 3 13 o o o 3 11 o + - 3 12 + o o 4 13 o o o 4 15 o o o 4 10 o + o 4 9 + o o 5 14 o o o 5 10 o o o 5 11 o o o 5 15 o o o 6 8 o o o 6 12 o o o 6 9 o o o 6 13 o o o 7 11 - o - 7 12 o - o 7 14 o o - 7 8 o o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Ru]12345[Y@]67[Ru]89%10%11[B@@]%12%13[Ru]%14%15%16%17[Ru]%18%19%204[B@]41[Ru]1%21%225[B@@]52[Ru]2%23%243[Y]37%14%18[Ru]7%14%18%23[B@]%23%24[Ru]%24%2252[Y]261([Ru]1%194%21[B@]%15%20[Ru]%10%12%1621)[Ru]9%14%23%24[B@@]87[Ru]%11%13%173%18\nB (2c) [Ru]12[Ru]3[Ru@@]45[Ru@@]62[Ru@@]21[Ru@@]34[B@]562\nRu (3g) [Ru]12B3[Ru]42B1[Ru]1234B3[Ru]42B1[Ru]34", + "composition": "B2Ru3Y", + "cif_symmetrized": "data_YB2Ru3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YB2Ru3\n_chemical_formula_sum 'Y1 B2 Ru3'\n_cell_volume 80.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ru Ru2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YB2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB2Ru3\n_chemical_formula_sum 'Y1 B2 Ru3'\n_cell_volume 80.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Ru Ru3 1 0.5 0.0 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n Ru Ru5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nB 1 3.2\nB 1 3.2 2 60\nRu 3 2.2 1 69 2 132\nRu 2 2.2 1 69 3 -132\nRu 2 2.2 3 44 4 42", + "mbid": "mb-log-kvrh-05377", + "atom_sequences": "Y B B Ru Ru Ru", + "atom_sequences_plusplus": "Y B B Ru Ru Ru 5.52 5.52 3.04 90 90 120", + "crystal_text_llm": "5.5 5.5 3.0\n90 90 120\nY\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nRu\n0.50 0.00 0.50\nRu\n0.00 0.50 0.50\nRu\n0.50 0.50 0.50", + "slices": "Y B B Ru Ru Ru 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 1 3 o + - 1 3 o + o 2 5 o o - 2 5 o o o 2 3 o o - 2 3 o o o 2 4 + o - 2 4 + o o " + }, + { + "local_env": "Pnma\nGe (4c) [Ge]1[Pd]2[Pd][Pd@]34[Pd]1[Ge][Pd]1[Ge@]23[Pd]41\nPd (4c) [Pd]1[Ge]2[Pd]3[Ge][Pd]4562[Ge@@]1([Pd][Ge]34)[Pd]([Ge]5)[Ge]6", + "composition": "Ge4Pd4", + "cif_symmetrized": "data_GePd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.85\n_cell_length_b 3.61\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural GePd\n_chemical_formula_sum 'Ge4 Pd4'\n_cell_volume 133.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.19 0.25 0.42 1.0\n Pd Pd1 4 0.0 0.25 0.81 1.0\n", + "cif_p1": "data_GePd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 5.85\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePd\n_chemical_formula_sum 'Ge4 Pd4'\n_cell_volume 133.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.75 0.81 0.42 1.0\n Ge Ge1 1 0.25 0.19 0.58 1.0\n Ge Ge2 1 0.75 0.31 0.08 1.0\n Ge Ge3 1 0.25 0.69 0.92 1.0\n Pd Pd4 1 0.75 1.0 0.81 1.0\n Pd Pd5 1 0.25 0.0 0.19 1.0\n Pd Pd6 1 0.75 0.5 0.69 1.0\n Pd Pd7 1 0.25 0.5 0.31 1.0\n", + "zmatrix": "Ge\nGe 1 4.2\nGe 1 3.6 2 56\nGe 2 3.6 1 56 3 180\nPd 4 2.7 1 46 2 159\nPd 3 2.7 2 46 1 -159\nPd 1 2.5 4 44 2 -47\nPd 2 2.5 3 44 1 47", + "mbid": "mb-log-kvrh-05384", + "atom_sequences": "Ge Ge Ge Ge Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pd Pd Pd Pd 3.61 5.85 6.31 90 90 90", + "crystal_text_llm": "3.6 5.8 6.3\n90 90 90\nGe\n0.75 0.81 0.42\nGe\n0.25 0.19 0.58\nGe\n0.75 0.31 0.08\nGe\n0.25 0.69 0.92\nPd\n0.75 1.00 0.81\nPd\n0.25 0.00 0.19\nPd\n0.75 0.50 0.69\nPd\n0.25 0.50 0.31", + "slices": "Ge Ge Ge Ge Pd Pd Pd Pd 0 7 o o o 0 7 + o o 0 5 o + o 0 5 + + o 0 1 o + o 0 1 + + o 0 6 o o o 0 4 o o o 1 4 - - o 1 4 o - o 1 6 - o o 1 6 o o o 1 5 o o o 1 7 o o o 2 5 o o o 2 5 + o o 2 3 o o - 2 3 + o - 2 7 o o o 2 7 + o o 2 4 o - - 2 6 o o - 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 7 o o + 3 5 o + + 4 5 o + + 4 5 + + + 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o 6 7 o o o 6 7 + o o " + }, + { + "local_env": "I4/mmm\nYb (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[Ge@]34[Yb]489%10[Ge@]%112[Ni@]2%12[Ni@]%13%11[Ge@@]39[Ni@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Yb][Ni]1[Ge@]23[Yb][Ge@]45[Ni]6783[Ge@@]31[Yb][Ge@]8([Ni]26)[Ni]5[Yb][Ni@@]473\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Yb]345[Yb]567[Yb]681[Yb]923[Ge]456", + "composition": "Ge2Ni2Yb", + "cif_symmetrized": "data_Yb(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Yb(NiGe)2\n_chemical_formula_sum 'Yb2 Ni4 Ge4'\n_cell_volume 162.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Yb(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.73\n_cell_angle_alpha 110.66\n_cell_angle_beta 110.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb(NiGe)2\n_chemical_formula_sum 'Yb1 Ni2 Ge2'\n_cell_volume 81.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n Ge Ge3 1 0.37 0.37 0.74 1.0\n Ge Ge4 1 0.63 0.63 0.26 1.0\n", + "zmatrix": "Yb\nNi 1 3.2\nNi 2 2.9 1 63\nGe 3 2.4 2 53 1 100\nGe 2 2.4 3 53 1 80", + "mbid": "mb-log-kvrh-05397", + "atom_sequences": "Yb Ni Ni Ge Ge", + "atom_sequences_plusplus": "Yb Ni Ni Ge Ge 4.04 4.04 5.73 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 89\nYb\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nGe\n0.37 0.37 0.74\nGe\n0.63 0.63 0.26", + "slices": "Yb Ni Ni Ge Ge 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [As]1=[Cu][As]=[Cu]([As]=[Cu]1)[Sr][Cu]1=[As][Cu]=[As][Cu]=[As]1\nAs (2c) [Sr]1[Cu]234[Sr][Cu]561[As]4[Cu]([Sr]2)([Sr]3)([Sr]5)[Sr]6\nCu (2d) [Sr][As]1[Sr][Sr][Cu]21([Sr])[As]1[Sr][As]2[Sr]1", + "composition": "As2Cu2Sr2", + "cif_symmetrized": "data_SrCuAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 8.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrCuAs\n_chemical_formula_sum 'Sr2 Cu2 As2'\n_cell_volume 136.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n As As2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 8.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuAs\n_chemical_formula_sum 'Sr2 Cu2 As2'\n_cell_volume 136.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.25 1.0\n Cu Cu3 1 0.33 0.67 0.75 1.0\n As As4 1 0.33 0.67 0.25 1.0\n As As5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nCu 2 3.3 1 49\nCu 2 3.3 3 98 1 -139\nAs 3 2.5 2 68 1 69\nAs 4 2.5 2 68 3 -69", + "mbid": "mb-log-kvrh-05402", + "atom_sequences": "Sr Sr Cu Cu As As", + "atom_sequences_plusplus": "Sr Sr Cu Cu As As 4.29 4.29 8.55 90 90 120", + "crystal_text_llm": "4.3 4.3 8.5\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.67 0.33 0.25\nCu\n0.33 0.67 0.75\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", + "slices": "Sr Sr Cu Cu As As 0 3 - - - 0 3 o - - 0 3 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Cc\nO (2a) [Nb]O[Nb]\nO (2a) [Nb]O[Nb]\nNb (2a) [O][Nb](F)(F)([O])([O])[O]\nF (2a) [O][Nb](F)(F)([O])[O].[O][Nb](=O)(F)[O]", + "composition": "F2Nb2O4", + "cif_symmetrized": "data_NbO2F\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 9.32\n_cell_length_b 5.55\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural NbO2F\n_chemical_formula_sum 'Nb4 O8 F4'\n_cell_volume 239.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.47 0.22 0.14 1.0\n O O1 4 0.01 0.46 0.4 1.0\n O O2 4 0.22 0.82 0.41 1.0\n F F3 4 0.43 0.54 0.91 1.0\n", + "cif_p1": "data_NbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.67\n_cell_length_c 5.42\n_cell_angle_alpha 119.65\n_cell_angle_beta 61.6\n_cell_angle_gamma 119.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2F\n_chemical_formula_sum 'Nb2 O4 F2'\n_cell_volume 119.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.69 0.14 0.75 1.0\n Nb Nb1 1 0.25 0.64 0.19 1.0\n O O2 1 0.04 0.41 0.9 1.0\n O O3 1 0.46 0.4 0.05 1.0\n O O4 1 0.4 0.91 0.54 1.0\n O O5 1 0.55 0.9 0.96 1.0\n F F6 1 0.89 0.41 0.47 1.0\n F F7 1 0.97 0.91 0.39 1.0\n", + "zmatrix": "Nb\nNb 1 6.7\nO 1 4.1 2 36\nO 2 1.9 3 74 1 20\nO 2 2.0 4 95 3 53\nO 3 2.8 5 53 1 53\nF 1 2.2 6 53 4 46\nF 5 2.8 6 61 7 -43", + "mbid": "mb-log-kvrh-05407", + "atom_sequences": "Nb Nb O O O O F F", + "atom_sequences_plusplus": "Nb Nb O O O O F F 5.42 5.67 5.42 119 61 119", + "crystal_text_llm": "5.4 5.7 5.4\n119 61 119\nNb\n0.69 0.14 0.75\nNb\n0.25 0.64 0.19\nO\n0.04 0.41 0.90\nO\n0.46 0.40 0.05\nO\n0.40 0.91 0.54\nO\n0.55 0.90 0.96\nF\n0.89 0.41 0.47\nF\n0.97 0.91 0.39", + "slices": "Nb Nb O O O O F F 0 4 o - o 0 5 o - o 0 3 o o + 0 7 o - o 0 6 o o o 0 2 + o o 1 2 o o - 1 6 - o o 1 7 - o o 1 3 o o o 1 5 o o - 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) Cl[Ni](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Ni].[Ni]", + "composition": "Cl6Cs2Ni2", + "cif_symmetrized": "data_CsNiCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.3\n_cell_length_b 7.3\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsNiCl3\n_chemical_formula_sum 'Cs2 Ni2 Cl6'\n_cell_volume 276.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_CsNiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.3\n_cell_length_b 7.3\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNiCl3\n_chemical_formula_sum 'Cs2 Ni2 Cl6'\n_cell_volume 276.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.67 0.33 0.25 1.0\n Cs Cs9 1 0.33 0.67 0.75 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n Ni Ni7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.85 0.7 0.75 1.0\n Cl Cl1 1 0.15 0.85 0.25 1.0\n Cl Cl2 1 0.7 0.85 0.25 1.0\n Cl Cl3 1 0.3 0.15 0.75 1.0\n Cl Cl4 1 0.15 0.3 0.25 1.0\n Cl Cl5 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.2\nNi 1 4.5 2 55\nNi 3 3.0 1 70 2 120\nCl 2 3.7 1 47 3 139\nCl 2 3.8 3 91 4 32\nCl 5 3.5 1 60 2 -60\nCl 3 2.4 2 55 1 64\nCl 3 2.4 4 52 8 60\nCl 1 3.8 5 64 8 -72", + "mbid": "mb-log-kvrh-05408", + "atom_sequences": "Cs Cs Ni Ni Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Ni Ni Cl Cl Cl Cl Cl Cl 7.3 7.3 5.98 90 90 120", + "crystal_text_llm": "7.3 7.3 6.0\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nCl\n0.85 0.70 0.75\nCl\n0.15 0.85 0.25\nCl\n0.70 0.85 0.25\nCl\n0.30 0.15 0.75\nCl\n0.15 0.30 0.25\nCl\n0.85 0.15 0.75", + "slices": "Cs Cs Ni Ni Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 o o o 0 8 o o o 0 8 + o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 9 o o - 0 9 o o o 0 4 o o - 0 4 o o o 1 9 - o o 1 9 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 8 o o o 1 8 o o + 1 6 o o o 1 6 o o + 2 6 - - o 2 9 - o o 2 5 o - o 2 4 - - o 2 8 o o o 2 7 o o o 3 6 - - o 3 9 - o - 3 4 - - - 3 5 o - o 3 7 o o - 3 8 o o o " + }, + { + "local_env": "I4_1/amd\nGa (4e) [Ga]12[Ga]3[Ga]4[Zr]561[Zr]124[Zr@@]24[Zr]783[Zr@@]5([Zr@]627)[Zr@@]148\nZr (4e) [Ga]1[Ga]2[Zr]3[Zr@]45[Ga]1[Zr]1672[Ga]2[Ga]1[Ga]6[Zr@]3([Ga]47)[Zr]52", + "composition": "Ga4Zr4", + "cif_symmetrized": "data_ZrGa\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 20.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ZrGa\n_chemical_formula_sum 'Zr8 Ga8'\n_cell_volume 311.82\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.0 0.0 0.3 1.0\n Ga Ga1 8 0.0 0.0 0.16 1.0\n", + "cif_p1": "data_ZrGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 10.63\n_cell_angle_alpha 100.56\n_cell_angle_beta 100.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa\n_chemical_formula_sum 'Zr4 Ga4'\n_cell_volume 155.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.32 0.57 0.14 1.0\n Zr Zr1 1 0.93 0.18 0.36 1.0\n Zr Zr2 1 0.07 0.82 0.64 1.0\n Zr Zr3 1 0.68 0.43 0.86 1.0\n Ga Ga4 1 0.54 0.29 0.58 1.0\n Ga Ga5 1 0.46 0.71 0.42 1.0\n Ga Ga6 1 0.79 0.04 0.08 1.0\n Ga Ga7 1 0.21 0.96 0.92 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 2 5.3 1 74\nZr 3 3.5 2 74 1 -180\nGa 4 2.8 3 52 2 -16\nGa 5 2.5 1 26 2 115\nGa 2 2.8 1 52 6 180\nGa 3 2.8 4 52 5 180", + "mbid": "mb-log-kvrh-05417", + "atom_sequences": "Zr Zr Zr Zr Ga Ga Ga Ga", + "atom_sequences_plusplus": "Zr Zr Zr Zr Ga Ga Ga Ga 3.9 3.9 10.63 100 100 90", + "crystal_text_llm": "3.9 3.9 10.6\n100 100 89\nZr\n0.32 0.57 0.14\nZr\n0.93 0.18 0.36\nZr\n0.07 0.82 0.64\nZr\n0.68 0.43 0.86\nGa\n0.54 0.29 0.58\nGa\n0.46 0.71 0.42\nGa\n0.79 0.04 0.08\nGa\n0.21 0.96 0.92", + "slices": "Zr Zr Zr Zr Ga Ga Ga Ga 0 7 o - - 0 7 o o - 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 5 o o o 1 6 o o o 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 4 o o o 1 4 + o o 2 5 - o o 2 5 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 7 o o o 3 4 o o o 3 7 o - o 3 7 o o o 3 7 + - o 3 7 + o o 3 6 o o + 3 6 o + + 4 5 o - o 4 5 o o o 6 7 o - - 6 7 + - - " + }, + { + "local_env": "Cmc2_1\nYb (2a) [Sb][Yb]12([Sb])([Sb])[Sb][Cd]2[Sb]1.[Sb]\nCd (2a) [Yb]1[Sb]2[Yb][Yb@]34[Cd]5672[Sb]1[Yb][Yb@@]7([Sb]35)[Sb]46\nSb (2a) [Yb]1[Yb]2[Yb@]31[Cd]142[Sb]2[Cd]3[Yb@]34[Yb@@]12[Yb]3\nSb (2a) [Yb][Cd]1[Sb]2[Yb@]1([Cd]2[Yb])[Yb].[Yb]\nYb (2a) [Yb][Yb]123[Cd]4[Sb]1[Yb@@]15[Sb]2[Cd@@]31[Sb]1[Yb@]23[Sb]4[Cd]2[Sb]5[Cd]13", + "composition": "Cd2Sb4Yb4", + "cif_symmetrized": "data_Yb2CdSb2\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.66\n_cell_length_b 17.52\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Yb2CdSb2\n_chemical_formula_sum 'Yb8 Cd4 Sb8'\n_cell_volume 592.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.3 0.53 1.0\n Yb Yb1 4 0.0 0.48 0.22 1.0\n Cd Cd2 4 0.0 0.1 0.4 1.0\n Sb Sb3 4 0.0 0.07 1.0 1.0\n Sb Sb4 4 0.0 0.32 0.01 1.0\n", + "cif_p1": "data_Yb2CdSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 7.26\n_cell_length_c 9.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2CdSb2\n_chemical_formula_sum 'Yb4 Cd2 Sb4'\n_cell_volume 296.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.48 0.72 0.96 1.0\n Yb Yb1 1 0.52 0.22 0.04 1.0\n Yb Yb2 1 0.7 0.53 0.39 1.0\n Yb Yb3 1 0.3 0.03 0.61 1.0\n Cd Cd4 1 0.9 0.4 0.8 1.0\n Cd Cd5 1 0.1 0.9 0.2 1.0\n Sb Sb6 1 0.32 0.51 0.64 1.0\n Sb Sb7 1 0.68 0.01 0.36 1.0\n Sb Sb8 1 0.07 0.5 0.14 1.0\n Sb Sb9 1 0.93 1.0 0.86 1.0\n", + "zmatrix": "Yb\nYb 1 9.1\nYb 2 3.8 1 19\nYb 3 4.7 2 82 1 22\nCd 1 3.6 3 40 4 59\nCd 3 3.9 2 92 1 -91\nSb 5 2.9 1 57 3 -37\nSb 2 3.2 4 28 3 101\nSb 6 2.9 2 25 3 -106\nSb 1 3.2 5 81 7 -104", + "mbid": "mb-log-kvrh-05421", + "atom_sequences": "Yb Yb Yb Yb Cd Cd Sb Sb Sb Sb", + "atom_sequences_plusplus": "Yb Yb Yb Yb Cd Cd Sb Sb Sb Sb 4.66 7.26 9.06 90 104 90", + "crystal_text_llm": "4.7 7.3 9.1\n90 104 90\nYb\n0.48 0.72 0.96\nYb\n0.52 0.22 0.04\nYb\n0.70 0.53 0.39\nYb\n0.30 0.03 0.61\nCd\n0.90 0.40 0.80\nCd\n0.10 0.90 0.20\nSb\n0.32 0.51 0.64\nSb\n0.68 0.01 0.36\nSb\n0.07 0.50 0.14\nSb\n0.93 1.00 0.86", + "slices": "Yb Yb Yb Yb Cd Cd Sb Sb Sb Sb 0 6 o o o 0 4 - o o 0 4 o o o 0 8 o o + 0 8 + o + 0 3 o + o 0 9 - o o 0 9 o o o 0 5 o o + 0 5 + o + 0 1 o o + 0 1 o + + 1 9 - - - 1 9 o - - 1 5 o - o 1 5 + - o 1 4 - o - 1 4 o o - 1 8 o o o 1 8 + o o 1 7 o o o 1 2 o o o 2 8 o o o 2 8 + o o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 + o o 2 5 o o o 2 5 + o o 2 4 o o o 3 5 o - o 3 7 - o o 3 7 o o o 3 9 - - o 3 9 o - o 3 4 - o o 3 4 o o o 3 6 o - o 3 6 o o o 4 6 o o o 4 6 + o o 4 9 o - o 4 8 + o + 5 8 o o o 5 9 - o - 5 7 - + o 5 7 o + o " + }, + { + "local_env": "I4/mmm\nCs (1a) [O][O].[O][O].[O][O].[O][O].[O][Cs].[O]\nO (2e) [O][O]", + "composition": "CsO2", + "cif_symmetrized": "data_CsO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CsO2\n_chemical_formula_sum 'Cs2 O4'\n_cell_volume 146.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.0 0.41 1.0\n", + "cif_p1": "data_CsO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.85\n_cell_angle_alpha 117.38\n_cell_angle_beta 117.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsO2\n_chemical_formula_sum 'Cs1 O2'\n_cell_volume 73.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs2 1 0.0 0.0 0.0 1.0\n O O0 1 0.59 0.59 0.18 1.0\n O O1 1 0.41 0.41 0.82 1.0\n", + "zmatrix": "Cs\nO 1 3.2\nO 1 3.0 2 78", + "mbid": "mb-log-kvrh-05436", + "atom_sequences": "Cs O O", + "atom_sequences_plusplus": "Cs O O 4.46 4.46 4.85 117 117 90", + "crystal_text_llm": "4.5 4.5 4.9\n117 117 90\nCs\n0.00 0.00 0.00\nO\n0.59 0.59 0.18\nO\n0.41 0.41 0.82", + "slices": "Cs O O 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "Cmmm\nPt (1a) [O][Pt]([O])([O])[O]\nCo (1b) [O][Co]([O])([O])[O].[O].[O].[O].[O]\nPt (2f) [O][Pt]([O])([O])([O])([O])[O]\nO (2j) [O][Pt](O[Pt]([O])[O])[O].[Co].[Co]\nO (4p) [O][Pt]O[Pt].[Co].[Pt]", + "composition": "CoO6Pt3", + "cif_symmetrized": "data_Co(PtO2)3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.14\n_cell_length_b 10.03\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Co(PtO2)3\n_chemical_formula_sum 'Co2 Pt6 O12'\n_cell_volume 231.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.5 0.0 1.0\n Pt Pt1 4 0.25 0.25 0.5 1.0\n Pt Pt2 2 0.0 0.0 0.0 1.0\n O O3 8 0.21 0.13 0.0 1.0\n O O4 4 0.0 0.35 0.5 1.0\n", + "cif_p1": "data_Co(PtO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 6.16\n_cell_length_c 6.16\n_cell_angle_alpha 109.09\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co(PtO2)3\n_chemical_formula_sum 'Co1 Pt3 O6'\n_cell_volume 115.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co6 1 0.0 0.5 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.5 0.5 1.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n O O0 1 0.0 0.91 0.66 1.0\n O O1 1 0.0 0.09 0.34 1.0\n O O2 1 0.0 0.66 0.91 1.0\n O O3 1 0.0 0.34 0.09 1.0\n O O4 1 0.5 0.35 0.65 1.0\n O O5 1 0.5 0.65 0.35 1.0\n", + "zmatrix": "Co\nPt 1 3.6\nPt 1 3.5 2 121\nPt 2 3.5 1 59 3 0\nO 1 2.4 3 87 4 -163\nO 2 2.0 4 31 1 -42\nO 3 2.1 1 43 5 46\nO 2 2.0 1 40 6 -180\nO 4 2.1 3 30 1 33\nO 1 2.2 8 69 5 -52", + "mbid": "mb-log-kvrh-05440", + "atom_sequences": "Co Pt Pt Pt O O O O O O", + "atom_sequences_plusplus": "Co Pt Pt Pt O O O O O O 3.24 6.16 6.16 109 90 90", + "crystal_text_llm": "3.2 6.2 6.2\n109 90 90\nCo\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 1.00\nPt\n0.50 0.00 0.50\nO\n0.00 0.91 0.66\nO\n0.00 0.09 0.34\nO\n0.00 0.66 0.91\nO\n0.00 0.34 0.09\nO\n0.50 0.35 0.65\nO\n0.50 0.65 0.35", + "slices": "Co Pt Pt Pt O O O O O O 0 8 - o o 0 8 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 5 o o o 0 6 o o o 0 4 o o o 1 4 o - - 1 6 o - - 1 7 o o o 1 5 o o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 + o o 2 8 o o o 2 9 o o + 3 4 o - o 3 4 + - o 3 5 o o o 3 5 + o o 3 9 o - o 3 8 o o o " + }, + { + "local_env": "Cmcm\nSc (2c) [Pt]1[Pt]2[Pt]3[Si]452[Sc]267([Si]1[Pt]32)[Si]1[Pt]6[Pt]5[Pt]4[Pt]71\nSi (2c) [Sc]123[Pt]456[Pt]783[Sc]394[Pt]4%106[Pt]6%111[Pt]1%122[Si]5746[Pt]89%12[Sc]3%10%111\nPt (4f) [Pt]12[Si@]34[Pt]567[Sc]893[Sc]3%10%112[Si]2%121[Pt]1453[Pt]38%11[Sc]4%10%12[Pt]2[Si@]71[Sc]6934", + "composition": "Pt4Sc2Si2", + "cif_symmetrized": "data_ScSiPt2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.72\n_cell_length_b 9.91\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ScSiPt2\n_chemical_formula_sum 'Sc4 Si4 Pt8'\n_cell_volume 259.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.05 0.75 1.0\n Si Si1 4 0.0 0.23 0.25 1.0\n Pt Pt2 8 0.0 0.36 0.55 1.0\n", + "cif_p1": "data_ScSiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 5.29\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSiPt2\n_chemical_formula_sum 'Sc2 Si2 Pt4'\n_cell_volume 129.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.95 0.9 0.25 1.0\n Sc Sc3 1 0.05 0.1 0.75 1.0\n Si Si0 1 0.23 0.47 0.25 1.0\n Si Si1 1 0.77 0.53 0.75 1.0\n Pt Pt4 1 0.36 0.72 0.55 1.0\n Pt Pt5 1 0.64 0.28 0.45 1.0\n Pt Pt6 1 0.64 0.28 0.05 1.0\n Pt Pt7 1 0.36 0.72 0.95 1.0\n", + "zmatrix": "Sc\nSc 1 5.6\nSi 1 2.9 2 41\nSi 2 2.9 1 41 3 -180\nPt 3 2.5 4 37 1 -80\nPt 4 2.5 3 37 2 80\nPt 3 2.5 6 69 1 82\nPt 4 2.5 5 69 2 -82", + "mbid": "mb-log-kvrh-05443", + "atom_sequences": "Sc Sc Si Si Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sc Sc Si Si Pt Pt Pt Pt 3.72 5.29 7.03 90 90 110", + "crystal_text_llm": "3.7 5.3 7.0\n90 90 110\nSc\n0.95 0.90 0.25\nSc\n0.05 0.10 0.75\nSi\n0.23 0.47 0.25\nSi\n0.77 0.53 0.75\nPt\n0.36 0.72 0.55\nPt\n0.64 0.28 0.45\nPt\n0.64 0.28 0.05\nPt\n0.36 0.72 0.95", + "slices": "Sc Sc Si Si Pt Pt Pt Pt 0 7 o o - 0 7 + o - 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 2 + + o 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o + o 0 5 o o o 0 5 + + o 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - - o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 o o o 1 6 - o + 1 6 o o + 1 3 - o o 1 3 - - o 1 3 o o o 2 6 - o o 2 6 o o o 2 5 - o o 2 5 o o o 2 7 o o - 2 4 o o o 3 4 o o o 3 4 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 6 o o + 4 5 - o o 4 5 o o o 4 5 o + o 4 7 o o o 5 6 o o o 6 7 o o - 6 7 o - - 6 7 + o - " + }, + { + "local_env": "Cmmm\nPt (1a) [O][Pt]([O])([O])[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O].[O].[O]\nPt (2f) [O][Pt]([O])([O])([O])([O])[O]\nO (2j) [Mg]1O[Pt]2O[Mg]O[Pt](O1)O2\nO (4p) [Mg]O[Pt]O[Pt].[Pt]", + "composition": "MgO6Pt3", + "cif_symmetrized": "data_Mg(PtO2)3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.18\n_cell_length_b 10.02\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Mg(PtO2)3\n_chemical_formula_sum 'Mg2 Pt6 O12'\n_cell_volume 232.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.5 0.0 1.0\n Pt Pt1 4 0.25 0.25 0.5 1.0\n Pt Pt2 2 0.0 0.0 0.0 1.0\n O O3 8 0.21 0.13 0.0 1.0\n O O4 4 0.0 0.35 0.5 1.0\n", + "cif_p1": "data_Mg(PtO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 6.16\n_cell_length_c 6.16\n_cell_angle_alpha 108.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(PtO2)3\n_chemical_formula_sum 'Mg1 Pt3 O6'\n_cell_volume 116.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.0 0.5 0.5 1.0\n Pt Pt7 1 0.5 0.5 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n O O0 1 0.0 0.91 0.66 1.0\n O O1 1 0.0 0.09 0.34 1.0\n O O2 1 0.0 0.66 0.91 1.0\n O O3 1 0.0 0.34 0.09 1.0\n O O4 1 0.5 0.35 0.65 1.0\n O O5 1 0.5 0.65 0.35 1.0\n", + "zmatrix": "Mg\nPt 1 3.5\nPt 2 3.5 1 62\nPt 3 3.5 1 59 2 114\nO 1 2.4 2 93 4 145\nO 3 2.0 4 31 1 -42\nO 1 2.4 5 63 6 0\nO 3 2.0 2 31 1 42\nO 4 2.1 1 36 6 -178\nO 2 2.1 1 36 5 44", + "mbid": "mb-log-kvrh-05445", + "atom_sequences": "Mg Pt Pt Pt O O O O O O", + "atom_sequences_plusplus": "Mg Pt Pt Pt O O O O O O 3.24 6.16 6.16 108 90 90", + "crystal_text_llm": "3.2 6.2 6.2\n108 90 90\nMg\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.50\nO\n0.00 0.91 0.66\nO\n0.00 0.09 0.34\nO\n0.00 0.66 0.91\nO\n0.00 0.34 0.09\nO\n0.50 0.35 0.65\nO\n0.50 0.65 0.35", + "slices": "Mg Pt Pt Pt O O O O O O 0 8 - o o 0 8 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 5 o o o 0 6 o o o 0 4 o o o 1 7 o o o 1 7 + o o 1 6 o o - 1 6 + o - 1 8 o o - 1 9 o o o 2 4 o - - 2 6 o - - 2 7 o o o 2 5 o o o 3 4 o - o 3 4 + - o 3 5 o o o 3 5 + o o 3 9 o - o 3 8 o o o " + }, + { + "local_env": "P-1\nAl (1a) [Al]1[Al]2[Mn]3451[Al@@]2([Al]4)[Al]125([Al]3)[Al][Mn]3452[Al@@]1([Al]3)[Al]4[Al]5\nAl (2i) [Al]12[Al]3[Mn]4567[Al@@]82[Mn]29%101[Al]1[Mn]%11582[Al]256%10[Al]634[Al@@]3([Al]7%11)[Mn]456[Al@@]92[Al@@]134\nAl (2i) [Al]1[Al]2[Mn]341[Al]2[Al]1254[Al]3[Mn]3[Al]1[Mn@]15[Al]2[Al]31\nMn (2i) [Al]1[Al]2[Mn]345678[Al@@]1([Al]4)[Al]5[Al]1[Al@]23[Al]8[Al]7[Al]61\nMn (2i) [Al]1[Al]2[Mn]345678[Al@@]91[Al@@]14[Al]459[Al@]23[Al@@]8([Al]7[Al]6)[Al]14\nAl (2i) [Al]1[Mn]2345[Al@]61[Mn]174([Al]2)[Al]2485[Al]3[Mn@]32[Al]8[Mn]274[Al@]61[Al]32\nAl (2i) [Al]1[Mn]2345[Mn]6781[Al@@]13[Mn]394[Al]2[Al@@]24[Al@]%109[Al]9563[Al]38([Al]71)[Mn]2%109[Al]43\nAl (2i) [Al][Mn@]12[Al]3[Mn@@]42[Al@@]25[Al]6783[Al]1[Mn]1326[Mn]28([Al@]47[Al@@]532)[Al]1", + "composition": "Al11Mn4", + "cif_symmetrized": "data_Mn4Al11\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.03\n_cell_length_b 5.05\n_cell_length_c 8.77\n_cell_angle_alpha 105.3\n_cell_angle_beta 90.08\n_cell_angle_gamma 100.41\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Mn4Al11\n_chemical_formula_sum 'Mn4 Al11'\n_cell_volume 210.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.29 0.15 0.6 1.0\n Mn Mn1 2 0.34 0.39 0.13 1.0\n Al Al2 2 0.05 0.18 0.32 1.0\n Al Al3 2 0.16 0.47 0.87 1.0\n Al Al4 2 0.2 0.73 0.37 1.0\n Al Al5 2 0.43 0.67 0.63 1.0\n Al Al6 2 0.49 0.89 0.13 1.0\n Al Al7 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mn4Al11\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.05\n_cell_length_c 8.77\n_cell_angle_alpha 74.7\n_cell_angle_beta 90.08\n_cell_angle_gamma 79.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn4Al11\n_chemical_formula_sum 'Mn4 Al11'\n_cell_volume 210.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn11 1 0.71 0.15 0.4 1.0\n Mn Mn12 1 0.29 0.85 0.6 1.0\n Mn Mn13 1 0.34 0.61 0.13 1.0\n Mn Mn14 1 0.66 0.39 0.87 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.05 0.82 0.32 1.0\n Al Al2 1 0.95 0.18 0.68 1.0\n Al Al3 1 0.2 0.27 0.37 1.0\n Al Al4 1 0.16 0.53 0.87 1.0\n Al Al5 1 0.84 0.47 0.13 1.0\n Al Al6 1 0.51 0.89 0.87 1.0\n Al Al7 1 0.49 0.11 0.13 1.0\n Al Al8 1 0.43 0.33 0.63 1.0\n Al Al9 1 0.57 0.67 0.37 1.0\n Al Al10 1 0.8 0.73 0.63 1.0\n", + "zmatrix": "Mn\nMn 1 4.5\nMn 1 3.2 2 70\nMn 2 3.2 1 70 3 180\nAl 3 4.2 1 91 2 -132\nAl 3 2.5 2 31 1 141\nAl 4 2.5 1 31 2 -141\nAl 3 2.5 1 52 6 -52\nAl 4 2.5 2 55 7 -138\nAl 3 2.5 1 55 8 -170\nAl 4 2.5 2 56 9 -83\nAl 3 2.5 1 56 10 83\nAl 4 2.5 2 52 7 -47\nAl 3 2.5 1 52 6 47\nAl 4 2.5 2 52 14 50", + "mbid": "mb-log-kvrh-05450", + "atom_sequences": "Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al", + "atom_sequences_plusplus": "Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al 5.03 5.05 8.77 74 90 79", + "crystal_text_llm": "5.0 5.0 8.8\n74 90 79\nMn\n0.71 0.15 0.40\nMn\n0.29 0.85 0.60\nMn\n0.34 0.61 0.13\nMn\n0.66 0.39 0.87\nAl\n0.00 0.00 0.00\nAl\n0.05 0.82 0.32\nAl\n0.95 0.18 0.68\nAl\n0.20 0.27 0.37\nAl\n0.16 0.53 0.87\nAl\n0.84 0.47 0.13\nAl\n0.51 0.89 0.87\nAl\n0.49 0.11 0.13\nAl\n0.43 0.33 0.63\nAl\n0.57 0.67 0.37\nAl\n0.80 0.73 0.63", + "slices": "Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al 0 11 o o o 0 13 o - o 0 13 o o o 0 7 o o o 0 7 + o o 0 12 o o o 0 5 + - o 0 14 o - o 0 9 o o o 0 6 o o o 1 5 o o o 1 8 o o o 1 14 - o o 1 14 o o o 1 7 o + o 1 6 - + o 1 13 o o o 1 12 o o o 1 12 o + o 1 10 o o o 2 8 o o - 2 9 - o o 2 9 o o o 2 7 o o o 2 4 o + o 2 5 o o o 2 11 o o o 2 11 o + o 2 10 o o - 2 13 o o o 3 12 o o o 3 10 o - o 3 10 o o o 3 11 o o + 3 8 o o o 3 8 + o o 3 6 o o o 3 4 + o + 3 14 o o o 3 9 o o + 4 10 - - - 4 10 o - - 4 9 - - o 4 9 - o o 4 6 - o - 4 11 - o o 4 11 o o o 4 8 o - - 4 8 o o - 4 5 o - o 5 9 - o o 5 14 - o o 5 13 - o o 5 13 o o o 5 7 o o o 5 7 o + o 5 11 o + o 5 11 - + o 6 14 o - o 6 14 o o o 6 12 o o o 6 12 + o o 6 7 + o o 6 8 + o o 6 10 + - o 6 10 o - o 7 9 - o o 7 11 o o o 7 13 o o o 7 12 o o o 8 9 - o + 8 14 - o o 8 12 o o o 8 11 o o + 8 10 o o o 9 11 o o o 9 10 o o - 9 13 o o o 10 14 o o o 10 12 o + o 10 11 o + + 11 13 o - o 12 13 o o o 12 14 o o o 13 14 o o o " + }, + { + "local_env": "P2_1/c\nP (4e) [P]P1([P])([Cu])[Cu][Cu]1\nCu (4e) [P][Cu]12([P])[P][Cu]2[P]1\nP (4e) [P][P]([Cu])([P])[P]", + "composition": "Cu4P8", + "cif_symmetrized": "data_CuP2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.8\n_cell_length_b 4.82\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CuP2\n_chemical_formula_sum 'Cu4 P8'\n_cell_volume 194.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.15 0.54 0.42 1.0\n P P1 4 0.25 0.22 0.7 1.0\n P P2 4 0.41 0.62 0.08 1.0\n", + "cif_p1": "data_CuP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 5.8\n_cell_length_c 7.53\n_cell_angle_alpha 112.64\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuP2\n_chemical_formula_sum 'Cu4 P8'\n_cell_volume 194.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu8 1 0.04 0.77 0.92 1.0\n Cu Cu9 1 0.54 0.73 0.58 1.0\n Cu Cu10 1 0.96 0.23 0.08 1.0\n Cu Cu11 1 0.46 0.27 0.42 1.0\n P P0 1 0.38 0.67 0.08 1.0\n P P1 1 0.88 0.83 0.42 1.0\n P P2 1 0.62 0.33 0.92 1.0\n P P3 1 0.12 0.17 0.58 1.0\n P P4 1 0.78 0.45 0.7 1.0\n P P5 1 0.28 0.05 0.8 1.0\n P P6 1 0.22 0.55 0.3 1.0\n P P7 1 0.72 0.95 0.2 1.0\n", + "zmatrix": "Cu\nCu 1 3.4\nCu 2 4.3 1 145\nCu 2 2.5 3 53 1 0\nP 2 3.7 3 56 4 -103\nP 2 2.3 5 63 3 62\nP 4 3.7 1 56 2 103\nP 4 2.3 7 63 1 -62\nP 7 2.2 2 29 4 77\nP 8 2.2 7 41 9 152\nP 5 2.2 4 29 2 -77\nP 6 2.2 5 41 11 -152", + "mbid": "mb-log-kvrh-05476", + "atom_sequences": "Cu Cu Cu Cu P P P P P P P P", + "atom_sequences_plusplus": "Cu Cu Cu Cu P P P P P P P P 4.82 5.8 7.53 112 90 90", + "crystal_text_llm": "4.8 5.8 7.5\n112 90 90\nCu\n0.04 0.77 0.92\nCu\n0.54 0.73 0.58\nCu\n0.96 0.23 0.08\nCu\n0.46 0.27 0.42\nP\n0.38 0.67 0.08\nP\n0.88 0.83 0.42\nP\n0.62 0.33 0.92\nP\n0.12 0.17 0.58\nP\n0.78 0.45 0.70\nP\n0.28 0.05 0.80\nP\n0.22 0.55 0.30\nP\n0.72 0.95 0.20", + "slices": "Cu Cu Cu Cu P P P P P P P P 0 8 - o o 0 2 - + + 0 11 - o + 0 4 o o + 0 9 o + o 1 10 o o o 1 3 o o o 1 9 o + o 1 8 o o o 1 5 o o o 2 11 o - o 2 6 o o - 2 9 + o - 2 10 + o o 3 7 o o o 3 10 o o o 3 11 o - o 3 8 o o o 4 10 o o o 4 6 o o - 4 11 o o o 5 11 o o o 5 10 + o o 5 7 + + o 6 9 o o o 6 8 o o o 7 8 - o o 7 9 o o o " + }, + { + "local_env": "P6_3/mmc\nNd (2a) [Zn]1[Sn]2[Zn][Sn]3[Nd]452([Sn]1[Zn]3)[Sn]1[Zn][Sn]5[Zn][Sn]4[Zn]1\nNd (2b) [Sn]1[Zn]2[Sn][Zn]3[Nd]452([Zn]1[Sn]3)[Zn]1[Sn][Zn]5[Sn][Zn]4[Sn]1\nSn (4f) [Nd][Nd]1[Zn]2[Nd]([Nd])[Zn]3[Sn]42[Zn]1[Nd]3[Nd]4\nZn (4f) [Zn]12[Nd@]34[Sn]5[Nd@@]62[Zn]2745[Nd@@]1([Sn]32)[Sn]67", + "composition": "Nd4Sn4Zn4", + "cif_symmetrized": "data_NdZnSn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 16.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NdZnSn\n_chemical_formula_sum 'Nd4 Zn4 Sn4'\n_cell_volume 299.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Nd Nd1 2 0.0 0.0 0.25 1.0\n Zn Zn2 4 0.33 0.67 0.16 1.0\n Sn Sn3 4 0.33 0.67 0.62 1.0\n", + "cif_p1": "data_NdZnSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 16.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdZnSn\n_chemical_formula_sum 'Nd4 Zn4 Sn4'\n_cell_volume 299.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.5 1.0\n Nd Nd1 1 0.0 0.0 0.0 1.0\n Nd Nd2 1 1.0 0.0 0.75 1.0\n Nd Nd3 1 0.0 1.0 0.25 1.0\n Zn Zn4 1 0.67 0.33 0.66 1.0\n Zn Zn5 1 0.33 0.67 0.34 1.0\n Zn Zn6 1 0.33 0.67 0.16 1.0\n Zn Zn7 1 0.67 0.33 0.84 1.0\n Sn Sn8 1 0.67 0.33 0.12 1.0\n Sn Sn9 1 0.33 0.67 0.88 1.0\n Sn Sn10 1 0.33 0.67 0.62 1.0\n Sn Sn11 1 0.67 0.33 0.38 1.0\n", + "zmatrix": "Nd\nNd 1 8.2\nNd 1 6.2 2 132\nNd 1 6.2 2 48 3 120\nZn 3 3.1 1 27 4 37\nZn 4 3.1 1 27 5 52\nZn 4 3.1 6 60 2 -22\nZn 3 3.1 5 60 1 -124\nSn 7 2.7 2 59 6 79\nSn 8 2.7 5 104 3 180\nSn 5 2.7 1 59 10 -47\nSn 6 2.7 1 59 9 -47", + "mbid": "mb-log-kvrh-05483", + "atom_sequences": "Nd Nd Nd Nd Zn Zn Zn Zn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Nd Nd Nd Nd Zn Zn Zn Zn Sn Sn Sn Sn 4.59 4.59 16.41 90 90 120", + "crystal_text_llm": "4.6 4.6 16.4\n90 90 120\nNd\n0.00 0.00 0.50\nNd\n0.00 0.00 0.00\nNd\n1.00 0.00 0.75\nNd\n0.00 1.00 0.25\nZn\n0.67 0.33 0.66\nZn\n0.33 0.67 0.34\nZn\n0.33 0.67 0.16\nZn\n0.67 0.33 0.84\nSn\n0.67 0.33 0.12\nSn\n0.33 0.67 0.88\nSn\n0.33 0.67 0.62\nSn\n0.67 0.33 0.38", + "slices": "Nd Nd Nd Nd Zn Zn Zn Zn Sn Sn Sn Sn 0 5 - - o 0 5 o o o 0 5 o - o 0 10 - - o 0 10 o o o 0 10 o - o 0 11 - o o 0 11 - - o 0 11 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 9 - - - 1 9 o o - 1 9 o - - 1 6 - - o 1 6 o o o 1 6 o - o 1 7 - o - 1 7 - - - 1 7 o o - 1 8 - o o 1 8 - - o 1 8 o o o 2 10 o - o 2 10 + - o 2 10 + o o 2 9 o - o 2 9 + - o 2 9 + o o 2 4 o o o 2 4 o - o 2 4 + o o 2 7 o o o 2 7 o - o 2 7 + o o 3 8 - o o 3 8 - + o 3 8 o + o 3 6 - o o 3 6 o + o 3 6 o o o 3 11 - o o 3 11 - + o 3 11 o + o 3 5 - o o 3 5 o + o 3 5 o o o 4 10 o - o 4 10 o o o 4 10 + o o 4 7 o o o 5 11 - o o 5 11 o o o 5 11 o + o 5 6 o o o 6 8 - o o 6 8 o o o 6 8 o + o 7 9 o - o 7 9 o o o 7 9 + o o " + }, + { + "local_env": "P3_121\nTe (3a) [Te][Te][Te].[Te].[Te].[Te].[Te]", + "composition": "Te3", + "cif_symmetrized": "data_Te\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 105.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 3 0.0 0.27 0.67 1.0\n", + "cif_p1": "data_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 105.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.27 0.0 0.33 1.0\n Te Te1 1 0.0 0.27 0.67 1.0\n Te Te2 1 0.73 0.73 0.0 1.0\n", + "zmatrix": "Te\nTe 1 2.9\nTe 1 3.5 2 100", + "mbid": "mb-log-kvrh-05489", + "atom_sequences": "Te Te Te", + "atom_sequences_plusplus": "Te Te Te 4.51 4.51 5.96 90 90 120", + "crystal_text_llm": "4.5 4.5 6.0\n90 90 120\nTe\n0.27 0.00 0.33\nTe\n0.00 0.27 0.67\nTe\n0.73 0.73 0.00", + "slices": "Te Te Te 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o o 0 1 o - o 0 1 + o o 1 2 - o + 1 2 - - + 1 2 o o + " + }, + { + "local_env": "C2/m\nCr (1c) F[Cr](F)(F)(F)(F)F\nCr (1d) F[Cr](F)(F)(F)(F)F\nK (2g) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2h) F[Cr].[Cr]\nF (2i) F[Cr].[Cr]\nF (2i) [K][Cr][K].F[Cr]", + "composition": "Cr2F6K2", + "cif_symmetrized": "data_KCrF3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 8.18\n_cell_length_b 8.76\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 133.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural KCrF3\n_chemical_formula_sum 'K4 Cr4 F12'\n_cell_volume 311.35\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.25 0.0 1.0\n Cr Cr1 2 0.0 0.0 0.5 1.0\n Cr Cr2 2 0.0 0.5 0.5 1.0\n F F3 4 0.0 0.27 0.5 1.0\n F F4 4 0.2 0.0 0.96 1.0\n F F5 4 0.22 0.5 0.44 1.0\n", + "cif_p1": "data_KCrF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.98\n_cell_length_c 5.99\n_cell_angle_alpha 117.94\n_cell_angle_beta 117.8\n_cell_angle_gamma 93.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCrF3\n_chemical_formula_sum 'K2 Cr2 F6'\n_cell_volume 155.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.5 1.0\n K K1 1 0.25 0.25 0.5 1.0\n Cr Cr2 1 0.0 0.5 0.0 1.0\n Cr Cr3 1 0.5 0.0 0.0 1.0\n F F4 1 0.23 0.73 0.46 1.0\n F F5 1 0.72 0.28 0.0 1.0\n F F6 1 0.28 0.72 0.0 1.0\n F F7 1 0.24 0.2 0.0 1.0\n F F8 1 0.77 0.27 0.54 1.0\n F F9 1 0.76 0.8 0.0 1.0\n", + "zmatrix": "K\nK 1 4.1\nCr 1 3.7 2 57\nCr 1 3.7 2 57 3 -90\nF 3 2.0 1 54 2 61\nF 4 2.1 1 51 3 112\nF 3 2.1 5 90 1 -39\nF 4 2.0 3 7 2 47\nF 4 2.4 2 54 1 61\nF 7 2.9 6 53 1 90", + "mbid": "mb-log-kvrh-05495", + "atom_sequences": "K K Cr Cr F F F F F F", + "atom_sequences_plusplus": "K K Cr Cr F F F F F F 5.95 5.98 5.99 117 117 93", + "crystal_text_llm": "6.0 6.0 6.0\n117 117 93\nK\n0.75 0.75 0.50\nK\n0.25 0.25 0.50\nCr\n0.00 0.50 0.00\nCr\n0.50 0.00 0.00\nF\n0.23 0.73 0.46\nF\n0.72 0.28 0.00\nF\n0.28 0.72 0.00\nF\n0.24 0.20 0.00\nF\n0.77 0.27 0.54\nF\n0.76 0.80 0.00", + "slices": "K K Cr Cr F F F F F F 0 7 o o o 0 7 + + + 0 6 o o o 0 6 + o + 0 4 o o o 0 4 + o o 0 8 o + o 0 8 o o o 0 9 o o o 0 9 o o + 0 5 o + + 0 5 o o o 1 9 - - o 1 9 o o + 1 4 o o o 1 4 o - o 1 5 - o o 1 5 o o + 1 6 o o + 1 6 o - o 1 8 - o o 1 8 o o o 1 7 o o o 1 7 o o + 2 8 - o - 2 5 - o o 2 9 - o o 2 7 o o o 2 6 o o o 2 4 o o o 3 4 o - - 3 6 o - o 3 7 o o o 3 9 o - o 3 5 o o o 3 8 o o o " + }, + { + "local_env": "C2\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [As]O[As]\nO (2c) [Li]O[As].[Sc]\nAs (2c) [O][As]([O])[O].[O]\nO (2c) [Sc]O[As]\nO (2c) [Sc]O[As].[Li]", + "composition": "As2LiO7Sc", + "cif_symmetrized": "data_LiScAs2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.9\n_cell_length_b 8.68\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural LiScAs2O7\n_chemical_formula_sum 'Li2 Sc2 As4 O14'\n_cell_volume 286.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.75 0.0 1.0\n Sc Sc1 2 0.0 0.37 0.0 1.0\n As As2 4 0.22 0.04 0.41 1.0\n O O3 4 0.11 0.55 0.28 1.0\n O O4 4 0.18 0.21 0.25 1.0\n O O5 4 0.25 0.89 0.19 1.0\n O O6 2 0.0 0.96 0.5 1.0\n", + "cif_p1": "data_LiScAs2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 5.55\n_cell_length_c 5.55\n_cell_angle_alpha 103.09\n_cell_angle_beta 98.62\n_cell_angle_gamma 98.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScAs2O7\n_chemical_formula_sum 'Li1 Sc1 As2 O7'\n_cell_volume 143.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.25 0.75 1.0\n Sc Sc3 1 0.5 0.63 0.37 1.0\n As As0 1 0.91 0.18 0.25 1.0\n As As2 1 0.09 0.75 0.82 1.0\n O O4 1 0.22 0.33 0.44 1.0\n O O5 1 0.75 0.97 0.39 1.0\n O O6 1 1.0 0.04 0.96 1.0\n O O7 1 0.31 0.86 0.64 1.0\n O O8 1 0.69 0.36 0.14 1.0\n O O9 1 0.78 0.56 0.67 1.0\n O O10 1 0.25 0.61 0.03 1.0\n", + "zmatrix": "Li\nSc 1 3.3\nAs 2 3.4 1 65\nAs 2 3.4 1 65 3 180\nO 2 2.1 1 41 4 -69\nO 2 2.0 5 165 3 -132\nO 1 3.1 3 76 5 173\nO 4 1.7 2 31 5 -171\nO 3 1.7 2 31 5 105\nO 2 2.1 1 41 5 -180\nO 2 2.0 9 84 6 93", + "mbid": "mb-log-kvrh-05503", + "atom_sequences": "Li Sc As As O O O O O O O", + "atom_sequences_plusplus": "Li Sc As As O O O O O O O 4.92 5.55 5.55 103 98 98", + "crystal_text_llm": "4.9 5.5 5.5\n103 98 98\nLi\n0.50 0.25 0.75\nSc\n0.50 0.63 0.37\nAs\n0.91 0.18 0.25\nAs\n0.09 0.75 0.82\nO\n0.22 0.33 0.44\nO\n0.75 0.97 0.39\nO\n1.00 0.04 0.96\nO\n0.31 0.86 0.64\nO\n0.69 0.36 0.14\nO\n0.78 0.56 0.67\nO\n0.25 0.61 0.03", + "slices": "Li Sc As As O O O O O O O 0 7 o - o 0 4 o o o 0 9 o o o 0 8 o o + 1 10 o o o 1 4 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 5 o o o 2 5 o - o 2 8 o o o 2 6 o o - 2 4 + o o 3 9 - o o 3 6 - + o 3 10 o o + 3 7 o o o " + }, + { + "local_env": "P6_3mc\nTb (2a) [Tb]12[Cu]3[Pb@]45[Cu]2[Pb@@]26[Cu]1[Pb@@]13[Tb]3752[Cu]254[Pb]4[Cu]867[Tb]6754[Cu]13([Pb]26)[Pb]87\nPb (2b) [Tb]12[Tb@]34[Cu]561[Tb]1[Tb@]75[Cu@@]54[Pb@]46[Cu]623[Tb]2[Tb@]56[Cu]1742\nCu (2b) [Tb]12[Tb]3[Pb]4[Tb@@]56[Pb@@]71[Cu]1835[Pb@]32[Tb]2[Tb]413[Pb@@]82[Tb]67", + "composition": "Cu2Pb2Tb2", + "cif_symmetrized": "data_TbCuPb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural TbCuPb\n_chemical_formula_sum 'Tb2 Cu2 Pb2'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.82 1.0\n Pb Pb2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_TbCuPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCuPb\n_chemical_formula_sum 'Tb2 Cu2 Pb2'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 1.0 1.0\n Tb Tb1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.32 1.0\n Cu Cu3 1 0.33 0.67 0.82 1.0\n Pb Pb4 1 0.33 0.67 0.23 1.0\n Pb Pb5 1 0.67 0.33 0.73 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nCu 2 3.0 1 116\nCu 1 3.0 2 64 3 60\nPb 3 2.8 2 71 4 -78\nPb 4 2.8 3 39 2 98", + "mbid": "mb-log-kvrh-05511", + "atom_sequences": "Tb Tb Cu Cu Pb Pb", + "atom_sequences_plusplus": "Tb Tb Cu Cu Pb Pb 4.62 4.62 7.43 90 90 120", + "crystal_text_llm": "4.6 4.6 7.4\n90 90 119\nTb\n0.00 0.00 1.00\nTb\n0.00 0.00 0.50\nCu\n0.67 0.33 0.32\nCu\n0.33 0.67 0.82\nPb\n0.33 0.67 0.23\nPb\n0.67 0.33 0.73", + "slices": "Tb Tb Cu Cu Pb Pb 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - + 0 4 o - + 0 4 o o + 0 5 - o o 0 5 - - o 0 5 o o o 0 2 - o + 0 2 - - + 0 2 o o + 0 1 o o o 0 1 o o + 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 4 o o + " + }, + { + "local_env": "R-3m\nSc (2c) Cl[ScH4]Cl.[Cl]\nCl (2c) Cl[Sc](Cl)Cl.Cl[ScH]Cl.Cl[ScH2]Cl\nH (2c) [ScH][ScH].[ScH].[ScH]", + "composition": "Cl2H2Sc2", + "cif_symmetrized": "data_ScHCl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 27.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ScHCl\n_chemical_formula_sum 'Sc6 H6 Cl6'\n_cell_volume 295.82\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.0 0.0 0.12 1.0\n H H1 6 0.0 0.0 0.19 1.0\n Cl Cl2 6 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_ScHCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.46\n_cell_length_b 9.46\n_cell_length_c 9.46\n_cell_angle_alpha 21.38\n_cell_angle_beta 21.38\n_cell_angle_gamma 21.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHCl\n_chemical_formula_sum 'Sc2 H2 Cl2'\n_cell_volume 98.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.88 0.88 0.88 1.0\n Sc Sc5 1 0.12 0.12 0.12 1.0\n H H0 1 0.81 0.81 0.81 1.0\n H H1 1 0.19 0.19 0.19 1.0\n Cl Cl2 1 0.4 0.4 0.4 1.0\n Cl Cl3 1 0.6 0.6 0.6 1.0\n", + "zmatrix": "Sc\nSc 1 21.0\nH 1 2.0 2 0\nH 2 2.0 3 0 1 -90\nCl 4 5.6 2 180 3 -90\nCl 3 5.6 5 0 1 90", + "mbid": "mb-log-kvrh-05512", + "atom_sequences": "Sc Sc H H Cl Cl", + "atom_sequences_plusplus": "Sc Sc H H Cl Cl 9.46 9.46 9.46 21 21 21", + "crystal_text_llm": "9.5 9.5 9.5\n21 21 21\nSc\n0.88 0.88 0.88\nSc\n0.12 0.12 0.12\nH\n0.81 0.81 0.81\nH\n0.19 0.19 0.19\nCl\n0.40 0.40 0.40\nCl\n0.60 0.60 0.60", + "slices": "Sc Sc H H Cl Cl 0 3 + o + 0 3 o + + 0 3 + + o 0 2 o o o 0 5 o + o 0 5 + o o 0 5 o o + 1 2 - - o 1 2 o - - 1 2 - o - 1 3 o o o 1 4 o o - 1 4 - o o 1 4 o - o 2 4 + o o 2 4 o + o 2 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o " + }, + { + "local_env": "Imma\nTm (2e) [Zn]12[Zn@]34[Tm]5672[Zn@@]21[Tm]184([Zn@]7([Zn]35)[Zn]62)[Zn@]23[Zn]4[Zn@@]58[Tm]6734[Zn@@]1([Zn]26)[Zn]57\nZn (4h) [Zn]12[Tm@]34[Tm]5678[Zn]9%103[Tm]3%112[Zn]2%12([Tm]%13%141[Zn]45([Tm@@]62%13)[Zn]793%12%14)[Tm@@]8%10%11", + "composition": "Tm2Zn4", + "cif_symmetrized": "data_TmZn2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.48\n_cell_length_b 7.0\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural TmZn2\n_chemical_formula_sum 'Tm4 Zn8'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.25 0.53 1.0\n Zn Zn1 8 0.0 0.04 0.17 1.0\n", + "cif_p1": "data_TmZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 5.6\n_cell_length_c 5.6\n_cell_angle_alpha 77.39\n_cell_angle_beta 66.43\n_cell_angle_gamma 66.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZn2\n_chemical_formula_sum 'Tm2 Zn4'\n_cell_volume 117.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.53 0.72 0.22 1.0\n Tm Tm1 1 0.47 0.28 0.78 1.0\n Zn Zn2 1 0.17 0.29 0.38 1.0\n Zn Zn3 1 0.83 0.71 0.62 1.0\n Zn Zn4 1 0.83 0.12 0.21 1.0\n Zn Zn5 1 0.17 0.88 0.79 1.0\n", + "zmatrix": "Tm\nTm 1 3.5\nZn 2 3.1 1 58\nZn 1 3.1 2 58 3 -180\nZn 3 2.6 1 63 2 -73\nZn 4 2.6 2 63 1 73", + "mbid": "mb-log-kvrh-05515", + "atom_sequences": "Tm Tm Zn Zn Zn Zn", + "atom_sequences_plusplus": "Tm Tm Zn Zn Zn Zn 4.48 5.6 5.6 77 66 66", + "crystal_text_llm": "4.5 5.6 5.6\n77 66 66\nTm\n0.53 0.72 0.22\nTm\n0.47 0.28 0.78\nZn\n0.17 0.29 0.38\nZn\n0.83 0.71 0.62\nZn\n0.83 0.12 0.21\nZn\n0.17 0.88 0.79", + "slices": "Tm Tm Zn Zn Zn Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 1 o + - 0 3 - o o 0 3 o o - 0 3 o o o 0 5 o o - 0 5 o o o 0 5 + o - 0 4 - + o 0 4 o o o 0 4 o + o 1 5 o - o 1 5 o o o 1 5 + - o 1 4 - o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 o o + 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 o o o 2 5 o - o 2 3 - o o 3 5 o o o 3 5 + o o 3 4 o + o 4 5 + - - " + }, + { + "local_env": "Pmmn\nBr (2a) Br[Ti][Ti](Br)Br\nN (2a) [Ti][N]([Ti])([Ti])[Ti]\nTi (2b) [N][Ti](Br)(Br)([N])([N])[N]", + "composition": "Br2N2Ti2", + "cif_symmetrized": "data_TiBrN\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.38\n_cell_length_b 3.96\n_cell_length_c 8.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural TiBrN\n_chemical_formula_sum 'Ti2 Br2 N2'\n_cell_volume 119.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.92 1.0\n Br Br1 2 0.0 0.0 0.31 1.0\n N N2 2 0.0 0.0 0.96 1.0\n", + "cif_p1": "data_TiBrN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.96\n_cell_length_c 8.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBrN\n_chemical_formula_sum 'Ti2 Br2 N2'\n_cell_volume 119.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.25 0.75 0.92 1.0\n Ti Ti3 1 0.75 0.25 0.08 1.0\n Br Br4 1 0.75 0.75 0.69 1.0\n Br Br5 1 0.25 0.25 0.31 1.0\n N N0 1 0.25 0.25 0.96 1.0\n N N1 1 0.75 0.75 0.04 1.0\n", + "zmatrix": "Ti\nTi 1 7.9\nBr 1 2.6 2 31\nBr 2 2.6 3 44 1 0\nN 1 2.0 3 99 4 68\nN 2 2.0 4 99 3 -68", + "mbid": "mb-log-kvrh-05535", + "atom_sequences": "Ti Ti Br Br N N", + "atom_sequences_plusplus": "Ti Ti Br Br N N 3.38 3.96 8.93 90 90 90", + "crystal_text_llm": "3.4 4.0 8.9\n90 90 90\nTi\n0.25 0.75 0.92\nTi\n0.75 0.25 0.08\nBr\n0.75 0.75 0.69\nBr\n0.25 0.25 0.31\nN\n0.25 0.25 0.96\nN\n0.75 0.75 0.04", + "slices": "Ti Ti Br Br N N 0 5 - o + 0 5 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 - o o 1 4 o o - 1 4 + o - 1 5 o - o 1 5 o o o 1 3 + o o 1 3 o o o 2 5 o o + 3 4 o o - " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Ge@]23[Ce]4[Ce@]56[Ge@]71[Ce@@]12[Ce@@]23[Ce@]38[Ce@]71[Ge@]68[Ce@@]15[Ce]4[Ge@]231\nGe (4g) [Ce]1[Ce]2[Ce]341[Mg][Ge@@]15[Ge@@]64[Ce]42([Ce@@]36[Ce]54)[Mg]1\nCe (4h) [Mg]1[Ge]2[Mg][Ge]3[Ge]1[Ce]1423[Ge]2[Mg][Ge]4[Ge]1[Mg]2", + "composition": "Ce4Ge4Mg2", + "cif_symmetrized": "data_Ce2MgGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.44\n_cell_length_b 7.44\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Ce2MgGe2\n_chemical_formula_sum 'Ce4 Mg2 Ge4'\n_cell_volume 241.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.18 0.68 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Ce2MgGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 7.44\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2MgGe2\n_chemical_formula_sum 'Ce4 Mg2 Ge4'\n_cell_volume 241.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.82 0.32 1.0\n Ce Ce1 1 0.5 0.68 0.82 1.0\n Ce Ce2 1 0.5 0.32 0.18 1.0\n Ce Ce3 1 0.5 0.18 0.68 1.0\n Mg Mg4 1 0.0 0.0 0.0 1.0\n Mg Mg5 1 0.0 0.5 0.5 1.0\n Ge Ge6 1 0.0 0.12 0.38 1.0\n Ge Ge7 1 0.0 0.88 0.62 1.0\n Ge Ge8 1 0.0 0.62 0.12 1.0\n Ge Ge9 1 0.0 0.38 0.88 1.0\n", + "zmatrix": "Ce\nCe 1 3.9\nCe 1 3.9 2 90\nCe 3 3.9 2 45 1 180\nMg 3 3.5 4 100 1 -141\nMg 1 3.5 2 56 3 48\nGe 5 3.0 6 27 3 109\nGe 6 3.0 2 55 1 -66\nGe 6 3.0 1 55 3 -66\nGe 6 3.0 4 55 2 -66", + "mbid": "mb-log-kvrh-05539", + "atom_sequences": "Ce Ce Ce Ce Mg Mg Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ce Ce Ce Ce Mg Mg Ge Ge Ge Ge 4.36 7.44 7.44 90 90 90", + "crystal_text_llm": "4.4 7.4 7.4\n90 90 90\nCe\n0.50 0.82 0.32\nCe\n0.50 0.68 0.82\nCe\n0.50 0.32 0.18\nCe\n0.50 0.18 0.68\nMg\n0.00 0.00 0.00\nMg\n0.00 0.50 0.50\nGe\n0.00 0.12 0.38\nGe\n0.00 0.88 0.62\nGe\n0.00 0.62 0.12\nGe\n0.00 0.38 0.88", + "slices": "Ce Ce Ce Ce Mg Mg Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 5 o o o 0 5 + o o 0 4 o + o 0 4 + + o 0 6 o + o 0 6 + + o 0 7 o o o 0 7 + o o 0 3 o + o 1 5 o o o 1 5 + o o 1 8 o o + 1 8 + o + 1 9 o o o 1 9 + o o 1 7 o o o 1 7 + o o 1 4 o + + 1 4 + + + 1 2 o o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 2 8 o o o 2 8 + o o 2 9 o o - 2 9 + o - 2 5 o o o 2 5 + o o 3 6 o o o 3 6 + o o 3 7 o - o 3 7 + - o 3 4 o o + 3 4 + o + 3 5 o o o 3 5 + o o 3 9 o o o 3 9 + o o 4 7 o - - 4 8 o - o 4 9 o o - 4 6 o o o 5 6 o o o 5 9 o o o 5 8 o o o 5 7 o o o 6 7 o - o 8 9 o o - " + }, + { + "local_env": "C2/m\nSi (2i) [Sc]1234[Sc@]56[Sc]783[Sc@@]31[Sc]19%10[Si]%11%1227[Co]451[Sc@]1%10[Si]68%11[Sc]39%121\nSc (2i) [Sc]12[Sc@]34[Si]561[Sc]1[Sc@]75[Si]584[Co]3[Si@]34[Si@]92[Sc]2653[Si@@]31[Sc@]49[Si@@]23[Co]78\nCo (2i) [Sc]12[Si]345[Sc]6[Co]7895[Si@@]51[Sc]1%102[Sc@@]23[Sc@@]34[Si]8%102[Sc]751[Si@]693\nSc (2i) [Sc]12[Si]3[Co]4[Si]567[Si@@]82[Co]291[Sc]1[Si@@]%102[Sc]2689[Co]6847[Sc]4735[Si]1[Co@@]64[Si]%10287\nSi (2i) [Si]1234[Sc@]56[Sc@@]72[Co]286[Si]69%104[Sc]4%113[Sc@]31[Sc]526[Co]943[Co]78%10%11", + "composition": "Co2Sc4Si4", + "cif_symmetrized": "data_Sc2CoSi2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.88\n_cell_length_b 3.96\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc2CoSi2\n_chemical_formula_sum 'Sc8 Co4 Si8'\n_cell_volume 323.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.5 0.33 1.0\n Sc Sc1 4 0.18 0.5 0.11 1.0\n Co Co2 4 0.23 0.0 0.37 1.0\n Si Si3 4 0.01 0.0 0.88 1.0\n Si Si4 4 0.15 0.0 0.57 1.0\n", + "cif_p1": "data_Sc2CoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 5.32\n_cell_length_c 8.52\n_cell_angle_alpha 82.54\n_cell_angle_beta 76.57\n_cell_angle_gamma 68.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2CoSi2\n_chemical_formula_sum 'Sc4 Co2 Si4'\n_cell_volume 161.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.68 0.74 0.89 1.0\n Sc Sc5 1 0.5 0.67 0.33 1.0\n Sc Sc6 1 0.32 0.26 0.11 1.0\n Sc Sc7 1 0.5 0.33 0.67 1.0\n Co Co8 1 0.23 0.92 0.63 1.0\n Co Co9 1 0.77 0.08 0.37 1.0\n Si Si0 1 0.01 0.85 0.12 1.0\n Si Si1 1 0.85 0.72 0.57 1.0\n Si Si2 1 0.99 0.15 0.88 1.0\n Si Si3 1 0.15 0.28 0.43 1.0\n", + "zmatrix": "Sc\nSc 1 5.1\nSc 2 3.4 1 141\nSc 2 3.2 1 41 3 0\nCo 2 2.8 4 58 1 -36\nCo 4 2.8 2 58 3 36\nSi 2 2.7 3 55 5 -86\nSi 5 2.3 1 58 2 -25\nSi 4 2.7 1 55 8 113\nSi 6 2.3 3 58 4 25", + "mbid": "mb-log-kvrh-05561", + "atom_sequences": "Sc Sc Sc Sc Co Co Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Co Co Si Si Si Si 3.96 5.32 8.52 82 76 68", + "crystal_text_llm": "4.0 5.3 8.5\n82 76 68\nSc\n0.68 0.74 0.89\nSc\n0.50 0.67 0.33\nSc\n0.32 0.26 0.11\nSc\n0.50 0.33 0.67\nCo\n0.23 0.92 0.63\nCo\n0.77 0.08 0.37\nSi\n0.01 0.85 0.12\nSi\n0.85 0.72 0.57\nSi\n0.99 0.15 0.88\nSi\n0.15 0.28 0.43", + "slices": "Sc Sc Sc Sc Co Co Si Si Si Si 0 3 o o o 0 3 + o o 0 3 o + o 0 4 o o o 0 4 + o o 0 8 - + o 0 8 o o o 0 8 o + o 0 2 o + + 0 6 o o + 0 6 + o + 0 7 o o o 1 9 o o o 1 9 o + o 1 9 + o o 1 5 o o o 1 5 - + o 1 5 o + o 1 3 o o o 1 6 o o o 1 6 + o o 1 4 o o o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 + o o 1 2 o o o 2 6 o - o 2 6 o o o 2 6 + - o 2 8 - o - 2 8 o o - 2 5 - o o 2 5 o o o 2 9 o o o 3 9 o o o 3 9 + o o 3 4 o - o 3 4 + - o 3 4 o o o 3 8 - o o 3 8 o o o 3 7 - o o 3 7 o - o 3 7 o o o 3 5 o o o 4 7 - o o 4 7 o o o 4 8 - + o 4 9 o + o 5 7 o - o 5 9 o o o 5 9 + o o 5 6 + - o 6 8 - + - 7 9 + o o " + }, + { + "local_env": "I4/mmm\nTi (2c) [Ti]12[Bi]3[Ti]452[Ti]2678[Ti]9%101[Bi]1[Ti]%11[Ti]32([Bi]5[Ti@]46%10)[Ti@]27[Bi]9[Ti]81%112\nTi (2e) [Bi][Ti]1234[Bi]5[Ti]673[Ti]32([Ti]21([Ti]456[Bi]2)[Bi]3)[Bi]7\nBi (2e) [Ti][Bi]1[Ti]2[Ti@]34[Ti@]52[Ti@@]2([Ti]1[Ti@@]32[Ti]4)[Ti]5", + "composition": "Bi2Ti4", + "cif_symmetrized": "data_Ti2Bi\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 14.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Bi\n_chemical_formula_sum 'Ti8 Bi4'\n_cell_volume 253.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.14 1.0\n Ti Ti1 4 0.0 0.5 0.0 1.0\n Bi Bi2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ti2Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.66\n_cell_angle_alpha 106.05\n_cell_angle_beta 106.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Bi\n_chemical_formula_sum 'Ti4 Bi2'\n_cell_volume 126.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.86 0.86 0.73 1.0\n Ti Ti1 1 0.5 0.0 0.0 1.0\n Ti Ti2 1 0.0 0.5 0.0 1.0\n Ti Ti3 1 0.14 0.14 0.27 1.0\n Bi Bi4 1 0.65 0.65 0.3 1.0\n Bi Bi5 1 0.35 0.35 0.7 1.0\n", + "zmatrix": "Ti\nTi 1 5.5\nTi 2 3.0 1 74\nTi 3 2.9 2 59 1 -54\nBi 1 3.0 4 43 2 32\nBi 4 3.0 1 43 5 180", + "mbid": "mb-log-kvrh-05565", + "atom_sequences": "Ti Ti Ti Ti Bi Bi", + "atom_sequences_plusplus": "Ti Ti Ti Ti Bi Bi 4.24 4.24 7.66 106 106 90", + "crystal_text_llm": "4.2 4.2 7.7\n106 106 90\nTi\n0.86 0.86 0.73\nTi\n0.50 0.00 0.00\nTi\n0.00 0.50 0.00\nTi\n0.14 0.14 0.27\nBi\n0.65 0.65 0.30\nBi\n0.35 0.35 0.70", + "slices": "Ti Ti Ti Ti Bi Bi 0 4 o o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o + + 0 1 + + + 0 2 + o + 0 2 + + + 1 5 o - - 1 5 o o - 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o o 2 5 - o - 2 5 o o - 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 - - o 3 4 - o o 3 4 o - o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "Imma\nSr (2e) [Sr]1[Ag]2[Ag][Ag]1[Ag@]13[Ag]4[Ag]2[Ag]2[Ag]5[Sr][Ag]([Ag@]3([Sr]1)[Ag]42)[Ag]5\nAg (4h) [Sr]1[Ag]2[Sr][Ag@@]34[Ag]562([Ag@@]1([Sr]3)[Sr]4)[Sr][Ag]6[Sr]5", + "composition": "Ag4Sr2", + "cif_symmetrized": "data_SrAg2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.9\n_cell_length_b 7.79\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural SrAg2\n_chemical_formula_sum 'Sr4 Ag8'\n_cell_volume 318.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.25 0.04 1.0\n Ag Ag1 8 0.0 0.05 0.66 1.0\n", + "cif_p1": "data_SrAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 6.21\n_cell_length_c 6.21\n_cell_angle_alpha 77.74\n_cell_angle_beta 66.77\n_cell_angle_gamma 66.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg2\n_chemical_formula_sum 'Sr2 Ag4'\n_cell_volume 159.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.04 0.21 0.71 1.0\n Sr Sr1 1 0.96 0.79 0.29 1.0\n Ag Ag2 1 0.34 0.61 0.72 1.0\n Ag Ag3 1 0.66 0.39 0.28 1.0\n Ag Ag4 1 0.34 0.22 0.11 1.0\n Ag Ag5 1 0.66 0.78 0.89 1.0\n", + "zmatrix": "Sr\nSr 1 6.3\nAg 1 3.4 2 25\nAg 3 2.9 2 62 1 0\nAg 4 2.8 1 63 3 -152\nAg 3 2.8 2 63 4 152", + "mbid": "mb-log-kvrh-05567", + "atom_sequences": "Sr Sr Ag Ag Ag Ag", + "atom_sequences_plusplus": "Sr Sr Ag Ag Ag Ag 4.9 6.21 6.21 77 66 66", + "crystal_text_llm": "4.9 6.2 6.2\n77 66 66\nSr\n0.04 0.21 0.71\nSr\n0.96 0.79 0.29\nAg\n0.34 0.61 0.72\nAg\n0.66 0.39 0.28\nAg\n0.34 0.22 0.11\nAg\n0.66 0.78 0.89", + "slices": "Sr Sr Ag Ag Ag Ag 0 5 - - o 0 5 - o o 0 5 o - o 0 1 - - + 0 1 - o o 0 3 - o o 0 3 - o + 0 3 o o o 0 2 - o o 0 2 o - o 0 2 o o o 0 4 - o + 0 4 o o o 0 4 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 5 o o - 1 5 o o o 1 5 + o - 1 2 o o o 1 2 + o - 1 2 + o o 1 4 o + o 1 4 + o o 1 4 + + o 2 4 o o + 2 5 - o o 2 5 o o o 2 3 o o o 3 4 o o o 3 4 + o o 3 5 o o - 4 5 o - - " + }, + { + "local_env": "R-3m\nAs (2c) [As][As]([As])[As].[As].[As].[As]", + "composition": "As2", + "cif_symmetrized": "data_As\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 10.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural As\n_chemical_formula_sum As6\n_cell_volume 134.72\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 54.61\n_cell_angle_beta 54.61\n_cell_angle_gamma 54.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As\n_chemical_formula_sum As2\n_cell_volume 44.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.23 0.23 0.23 1.0\n As As1 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "As\nAs 1 5.8", + "mbid": "mb-log-kvrh-05572", + "atom_sequences": "As As", + "atom_sequences_plusplus": "As As 4.17 4.17 4.17 54 54 54", + "crystal_text_llm": "4.2 4.2 4.2\n54 54 54\nAs\n0.23 0.23 0.23\nAs\n0.77 0.77 0.77", + "slices": "As As 0 1 - - o 0 1 - o - 0 1 o - - " + }, + { + "local_env": "P6_3/mmc\nBe (2c) [Be]1[Be][Be][Be]1.[Be]1[Be][Be][Be]1.[Be]1[Be][Be][Be]1.[Be]", + "composition": "Be2", + "cif_symmetrized": "data_Be\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.26\n_cell_length_b 2.26\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Be\n_chemical_formula_sum Be2\n_cell_volume 15.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Be\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.26\n_cell_length_b 2.26\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be\n_chemical_formula_sum Be2\n_cell_volume 15.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.67 0.33 0.75 1.0\n Be Be1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Be\nBe 1 2.2", + "mbid": "mb-log-kvrh-05574", + "atom_sequences": "Be Be", + "atom_sequences_plusplus": "Be Be 2.26 2.26 3.57 90 90 120", + "crystal_text_llm": "2.3 2.3 3.6\n90 90 119\nBe\n0.67 0.33 0.75\nBe\n0.33 0.67 0.25", + "slices": "Be Be 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P4/nmm\nAg (2a) [Dy]1[Ag]234[Dy][Ag@]56[Sb]3[Ag]3784[Ag]41([Sb]23)[Dy][Ag@]([Sb]74)([Sb]58)[Dy]6\nSb (2b) [Sb]1[Dy][Sb]2[Dy][Sb]3[Sb]2[Sb]([Dy]1)[Dy]3\nSb (2c) [Dy]1[Ag]234[Ag]51[Dy][Ag]165[Sb]3[Ag]41([Dy]2)[Dy]6\nDy (2c) [Sb]1[Sb][Sb]2[Sb]1[Dy]1342[Sb]2[Ag@]56[Sb]4[Ag@]46[Sb]3[Ag@]34[Sb]1[Ag@@]253", + "composition": "Ag2Dy2Sb4", + "cif_symmetrized": "data_DyAgSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DyAgSb2\n_chemical_formula_sum 'Dy2 Ag2 Sb4'\n_cell_volume 197.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.74 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.0 0.5 1.0\n Sb Sb3 2 0.0 0.5 0.18 1.0\n", + "cif_p1": "data_DyAgSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAgSb2\n_chemical_formula_sum 'Dy2 Ag2 Sb4'\n_cell_volume 197.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.25 0.25 0.26 1.0\n Dy Dy7 1 0.75 0.75 0.74 1.0\n Ag Ag0 1 0.75 0.25 0.0 1.0\n Ag Ag1 1 0.25 0.75 0.0 1.0\n Sb Sb2 1 0.75 0.25 0.5 1.0\n Sb Sb3 1 0.25 0.75 0.5 1.0\n Sb Sb4 1 0.25 0.25 0.82 1.0\n Sb Sb5 1 0.75 0.75 0.18 1.0\n", + "zmatrix": "Dy\nDy 1 5.8\nAg 1 3.5 2 116\nAg 3 3.1 1 64 2 -104\nSb 1 3.3 2 28 3 61\nSb 5 3.1 1 62 2 0\nSb 2 3.2 5 76 6 82\nSb 3 2.9 4 58 1 -67", + "mbid": "mb-log-kvrh-05582", + "atom_sequences": "Dy Dy Ag Ag Sb Sb Sb Sb", + "atom_sequences_plusplus": "Dy Dy Ag Ag Sb Sb Sb Sb 4.33 4.33 10.55 90 90 90", + "crystal_text_llm": "4.3 4.3 10.6\n90 90 90\nDy\n0.25 0.25 0.26\nDy\n0.75 0.75 0.74\nAg\n0.75 0.25 0.00\nAg\n0.25 0.75 0.00\nSb\n0.75 0.25 0.50\nSb\n0.25 0.75 0.50\nSb\n0.25 0.25 0.82\nSb\n0.75 0.75 0.18", + "slices": "Dy Dy Ag Ag Sb Sb Sb Sb 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 - o o 0 4 o o o 0 3 o - o 0 3 o o o 0 5 o - o 0 5 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 5 o o o 1 5 + o o 1 3 o o + 1 3 + o + 1 4 o o o 1 4 o + o 1 2 o o + 1 2 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 6 o o - 2 6 + o - 2 7 o - o 2 7 o o o 3 7 - o o 3 7 o o o 3 6 o o - 3 6 o + - 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P6_3/mmc\nHo (2c) [Ho]1234[Ho]567[Ho]891[Ho]1%1045[Ho]45%11[Ho@@]%122[Ho@]34[Ho@@]27[Ho@@]36[Ho@@]48[Ho@]9%12[Ho]154[Ho]%10%1123", + "composition": "Ho2", + "cif_symmetrized": "data_Ho\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho2\n_cell_volume 62.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ho\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho\n_chemical_formula_sum Ho2\n_cell_volume 62.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.33 0.67 0.25 1.0\n Ho Ho1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ho\nHo 1 3.5", + "mbid": "mb-log-kvrh-05589", + "atom_sequences": "Ho Ho", + "atom_sequences_plusplus": "Ho Ho 3.61 3.61 5.58 90 90 120", + "crystal_text_llm": "3.6 3.6 5.6\n90 90 119\nHo\n0.33 0.67 0.25\nHo\n0.67 0.33 0.75", + "slices": "Ho Ho 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P-6m2\nYb (1a) [Li][Pb]1[Yb]2[Pb][Yb]341([Pb]2([Li])[Li])[Pb][Yb]([Pb]3[Li])[Pb]4([Li])[Li]\nPb (1d) [Yb][Yb][Pb]([Li])([Li])[Li].[Li][Yb]=[Yb][Li].[Yb][Yb]\nLi (1f) [Li][Pb@@]12[Yb@@]34[Pb]5[Yb@@]61[Yb@]12[Pb@@]26[Yb@@]65[Pb@]54[Yb]3[Pb]1[Yb@]265\nYb (2g) [Pb][Yb]([Pb]([Yb])[Li])[Pb]([Li])[Li].[Li][Pb][Yb]([Pb]([Li])[Li])[Pb]\nLi (2h) [Li][Pb@]12[Yb]3[Yb]4[Pb@]53[Yb]3[Pb@]67[Yb]1[Yb@@]26[Pb]4[Yb@]537\nPb (2i) [Li][Yb][Yb]([Pb]([Li])([Li])[Li])[Pb]([Yb][Yb])[Yb][Yb]", + "composition": "Li3Pb3Yb3", + "cif_symmetrized": "data_LiYbPb\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 10.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiYbPb\n_chemical_formula_sum 'Li3 Yb3 Pb3'\n_cell_volume 232.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.8 1.0\n Li Li1 1 0.67 0.33 0.5 1.0\n Yb Yb2 2 0.0 0.0 0.33 1.0\n Yb Yb3 1 0.0 0.0 0.0 1.0\n Pb Pb4 2 0.67 0.33 0.15 1.0\n Pb Pb5 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_LiYbPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 10.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYbPb\n_chemical_formula_sum 'Li3 Yb3 Pb3'\n_cell_volume 232.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.8 1.0\n Li Li1 1 0.67 0.33 0.5 1.0\n Li Li2 1 0.33 0.67 0.2 1.0\n Yb Yb3 1 0.0 0.0 0.33 1.0\n Yb Yb4 1 0.0 0.0 0.67 1.0\n Yb Yb5 1 0.0 0.0 0.0 1.0\n Pb Pb6 1 0.67 0.33 0.15 1.0\n Pb Pb7 1 0.67 0.33 0.85 1.0\n Pb Pb8 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 2 4.4 1 98\nYb 3 3.2 2 50 1 -92\nYb 1 3.2 2 50 4 45\nYb 3 3.6 4 64 2 133\nPb 3 2.9 6 61 4 79\nPb 1 2.9 5 69 2 -66\nPb 2 2.9 3 49 1 0", + "mbid": "mb-log-kvrh-05593", + "atom_sequences": "Li Li Li Yb Yb Yb Pb Pb Pb", + "atom_sequences_plusplus": "Li Li Li Yb Yb Yb Pb Pb Pb 4.96 4.96 10.92 90 90 120", + "crystal_text_llm": "5.0 5.0 10.9\n90 90 120\nLi\n0.33 0.67 0.80\nLi\n0.67 0.33 0.50\nLi\n0.33 0.67 0.20\nYb\n0.00 0.00 0.33\nYb\n0.00 0.00 0.67\nYb\n0.00 0.00 0.00\nPb\n0.67 0.33 0.15\nPb\n0.67 0.33 0.85\nPb\n0.33 0.67 0.50", + "slices": "Li Li Li Yb Yb Yb Pb Pb Pb 0 7 - o o 0 7 o o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 0 5 o + + 0 5 o o + 0 5 + + + 0 8 o o o 1 3 o o o 1 3 + o o 1 3 + + o 1 4 o o o 1 4 + o o 1 4 + + o 1 8 o o o 1 8 o - o 1 8 + o o 2 6 - o o 2 6 o o o 2 6 o + o 2 5 o + o 2 5 o o o 2 5 + + o 2 3 o + o 2 3 o o o 2 3 + + o 2 8 o o o 3 8 - - o 3 8 o - o 3 8 o o o 3 6 - o o 3 6 - - o 3 6 o o o 3 5 o o o 3 4 o o o 4 8 - - o 4 8 o - o 4 8 o o o 4 7 - o o 4 7 - - o 4 7 o o o 4 5 o o + 5 7 - o - 5 7 - - - 5 7 o o - 5 6 - o o 5 6 - - o 5 6 o o o 6 7 o o - " + }, + { + "local_env": "P6_3/mmc\nOs (2d) [Os]1234[Os]567[Os]891[Os]1%1045[Os]45%11[Os@@]%122[Os@@]34[Os@@]27[Os@@]36[Os@@]48[Os@@]9%12[Os]154[Os]%10%1123", + "composition": "Os2", + "cif_symmetrized": "data_Os\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Os\n_chemical_formula_sum Os2\n_cell_volume 28.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Os\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os\n_chemical_formula_sum Os2\n_cell_volume 28.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.67 0.33 0.25 1.0\n Os Os1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Os\nOs 1 2.7", + "mbid": "mb-log-kvrh-05596", + "atom_sequences": "Os Os", + "atom_sequences_plusplus": "Os Os 2.76 2.76 4.36 90 90 120", + "crystal_text_llm": "2.8 2.8 4.4\n90 90 120\nOs\n0.67 0.33 0.25\nOs\n0.33 0.67 0.75", + "slices": "Os Os 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 1 + o - 0 1 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P6_3/mmc\nRu (2d) [Ru]1234[Ru]567[Ru]891[Ru]1%1045[Ru]45%11[Ru@@]%122[Ru@]34[Ru@@]27[Ru@@]36[Ru@]48[Ru@]9%12[Ru]154[Ru]%10%1123", + "composition": "Ru2", + "cif_symmetrized": "data_Ru\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.73\n_cell_length_b 2.73\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru2\n_cell_volume 27.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.73\n_cell_length_b 2.73\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru\n_chemical_formula_sum Ru2\n_cell_volume 27.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.67 0.33 0.25 1.0\n Ru Ru1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Ru\nRu 1 2.7", + "mbid": "mb-log-kvrh-05601", + "atom_sequences": "Ru Ru", + "atom_sequences_plusplus": "Ru Ru 2.73 2.73 4.31 90 90 120", + "crystal_text_llm": "2.7 2.7 4.3\n90 90 120\nRu\n0.67 0.33 0.25\nRu\n0.33 0.67 0.75", + "slices": "Ru Ru 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 1 + o - 0 1 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P6_3/mmc\nSc (2d) [Sc]1234[Sc]567[Sc]891[Sc]1%1045[Sc]45%11[Sc@@]%122[Sc@]34[Sc@@]27[Sc@]36[Sc@@]48[Sc@@]9%12[Sc]154[Sc]%10%1123", + "composition": "Sc2", + "cif_symmetrized": "data_Sc\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.32\n_cell_length_b 3.32\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc2\n_cell_volume 49.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 3.32\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc\n_chemical_formula_sum Sc2\n_cell_volume 49.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.67 0.33 0.25 1.0\n Sc Sc1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 3.2", + "mbid": "mb-log-kvrh-05603", + "atom_sequences": "Sc Sc", + "atom_sequences_plusplus": "Sc Sc 3.32 3.32 5.18 90 90 120", + "crystal_text_llm": "3.3 3.3 5.2\n90 90 119\nSc\n0.67 0.33 0.25\nSc\n0.33 0.67 0.75", + "slices": "Sc Sc 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])[N]\nN (2e) [La][N][Ta]\nLa (2e) [N][La]([N])([N])([N])([N])([N])([N])([N])[N]\nTa (2e) [N][Ta]([N])([N])([N])[N]\nN (4g) [La][N]1([La])[Ta]2[La]3[Ta]1[La]23", + "composition": "La3N6Ta2", + "cif_symmetrized": "data_La3(TaN3)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 20.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural La3(TaN3)2\n_chemical_formula_sum 'La6 Ta4 N12'\n_cell_volume 337.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.0 0.18 1.0\n La La1 2 0.0 0.0 0.0 1.0\n Ta Ta2 4 0.0 0.0 0.4 1.0\n N N3 8 0.0 0.5 0.09 1.0\n N N4 4 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_La3(TaN3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 10.5\n_cell_angle_alpha 101.23\n_cell_angle_beta 101.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3(TaN3)2\n_chemical_formula_sum 'La3 Ta2 N6'\n_cell_volume 168.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La6 1 0.18 0.18 0.36 1.0\n La La7 1 0.82 0.82 0.64 1.0\n La La8 1 0.0 0.0 0.0 1.0\n Ta Ta9 1 0.6 0.6 0.2 1.0\n Ta Ta10 1 0.4 0.4 0.8 1.0\n N N0 1 0.59 0.09 0.17 1.0\n N N1 1 0.09 0.59 0.17 1.0\n N N2 1 0.41 0.91 0.83 1.0\n N N3 1 0.91 0.41 0.83 1.0\n N N4 1 0.7 0.7 0.4 1.0\n N N5 1 0.3 0.3 0.6 1.0\n", + "zmatrix": "La\nLa 1 4.0\nLa 1 3.6 2 134\nTa 1 3.3 3 61 2 0\nTa 2 3.3 1 73 4 180\nN 4 2.1 3 49 1 68\nN 4 2.1 3 49 1 -68\nN 5 2.1 2 57 1 -124\nN 5 2.1 2 57 8 -112\nN 4 2.0 2 0 1 -180\nN 5 2.0 1 0 2 -180", + "mbid": "mb-log-kvrh-05616", + "atom_sequences": "La La La Ta Ta N N N N N N", + "atom_sequences_plusplus": "La La La Ta Ta N N N N N N 4.09 4.09 10.5 101 101 90", + "crystal_text_llm": "4.1 4.1 10.5\n101 101 90\nLa\n0.18 0.18 0.36\nLa\n0.82 0.82 0.64\nLa\n0.00 0.00 0.00\nTa\n0.60 0.60 0.20\nTa\n0.40 0.40 0.80\nN\n0.59 0.09 0.17\nN\n0.09 0.59 0.17\nN\n0.41 0.91 0.83\nN\n0.91 0.41 0.83\nN\n0.70 0.70 0.40\nN\n0.30 0.30 0.60", + "slices": "La La La Ta Ta N N N N N N 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 9 - - o 0 9 - o o 0 9 o - o 0 9 o o o 0 10 o o o 1 9 o o o 1 10 o o o 1 10 o + o 1 10 + o o 1 10 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 7 o o o 1 7 + o o 1 8 o o o 1 8 o + o 2 8 - - - 2 8 - o - 2 7 - - - 2 7 o - - 2 5 - o o 2 5 o o o 2 6 o - o 2 6 o o o 3 6 o o o 3 6 + o o 3 5 o + o 3 5 o o o 3 9 o o o 4 10 o o o 4 7 o o o 4 7 o - o 4 8 - o o 4 8 o o o " + }, + { + "local_env": "I4/mmm\nO (1b) [Ti]O[Ti]\nS (2e) O1[Tb]2S[Tb]345S672([Ti]21(O[Tb]6S4)O[Tb]7(O2)S5)[Tb]S3\nTb (2e) [O][Tb]([S])([S])([O])([O])[O].[S].[S].[S]\nTi (2e) [O][Ti]([O])([O])([O])[O]\nO (4g) [Tb]1O[Ti]2O[Tb]O[Ti](O1)O2", + "composition": "O5S2Tb2Ti2", + "cif_symmetrized": "data_Tb2Ti2S2O5\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 23.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb2Ti2S2O5\n_chemical_formula_sum 'Tb4 Ti4 S4 O10'\n_cell_volume 333.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.0 0.17 1.0\n Ti Ti1 4 0.0 0.0 0.42 1.0\n S S2 4 0.0 0.0 0.29 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Tb2Ti2S2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 11.84\n_cell_angle_alpha 99.25\n_cell_angle_beta 99.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2Ti2S2O5\n_chemical_formula_sum 'Tb2 Ti2 S2 O5'\n_cell_volume 166.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb9 1 0.83 0.83 0.67 1.0\n Tb Tb10 1 0.17 0.17 0.33 1.0\n Ti Ti7 1 0.42 0.42 0.84 1.0\n Ti Ti8 1 0.58 0.58 0.16 1.0\n S S5 1 0.29 0.29 0.59 1.0\n S S6 1 0.71 0.71 0.41 1.0\n O O0 1 0.4 0.9 0.8 1.0\n O O1 1 0.9 0.4 0.8 1.0\n O O2 1 0.6 0.1 0.2 1.0\n O O3 1 0.1 0.6 0.2 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Tb\nTb 1 4.7\nTi 1 3.4 2 92\nTi 2 3.4 1 92 3 180\nS 1 2.8 3 55 2 0\nS 2 2.8 4 55 1 0\nO 3 2.0 1 46 5 -108\nO 3 2.0 1 46 7 -145\nO 4 2.0 2 46 6 108\nO 4 2.0 2 46 9 145\nO 4 1.8 10 104 9 104", + "mbid": "mb-log-kvrh-05617", + "atom_sequences": "Tb Tb Ti Ti S S O O O O O", + "atom_sequences_plusplus": "Tb Tb Ti Ti S S O O O O O 3.81 3.81 11.84 99 99 90", + "crystal_text_llm": "3.8 3.8 11.8\n99 99 90\nTb\n0.83 0.83 0.67\nTb\n0.17 0.17 0.33\nTi\n0.42 0.42 0.84\nTi\n0.58 0.58 0.16\nS\n0.29 0.29 0.59\nS\n0.71 0.71 0.41\nO\n0.40 0.90 0.80\nO\n0.90 0.40 0.80\nO\n0.60 0.10 0.20\nO\n0.10 0.60 0.20\nO\n0.50 0.50 0.00", + "slices": "Tb Tb Ti Ti S S O O O O O 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o + o 1 9 o - o 1 9 o o o 1 8 - o o 1 8 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 2 6 o - o 2 6 o o o 2 7 - o o 2 7 o o o 2 10 o o + 2 4 o o o 3 10 o o o 3 9 o o o 3 9 + o o 3 8 o o o 3 8 o + o 3 5 o o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 9 o o o 5 9 + o o 5 8 o o o 5 8 o + o " + }, + { + "local_env": "Pm-3m\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nZn (1b) F[Zn](F)(F)(F)(F)F\nF (3c) F[Zn].[Zn]", + "composition": "F3KZn", + "cif_symmetrized": "data_KZnF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KZnF3\n_chemical_formula_sum 'K1 Zn1 F3'\n_cell_volume 70.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KZnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZnF3\n_chemical_formula_sum 'K1 Zn1 F3'\n_cell_volume 70.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K3 1 0.0 0.0 0.0 1.0\n Zn Zn4 1 0.5 0.5 0.5 1.0\n F F0 1 0.0 0.5 0.5 1.0\n F F1 1 0.5 0.0 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "K\nZn 1 3.6\nF 2 2.1 1 55\nF 2 2.1 1 55 3 120\nF 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-05697", + "atom_sequences": "K Zn F F F", + "atom_sequences_plusplus": "K Zn F F F 4.13 4.13 4.13 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "K Zn F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nAs (1a) [Sr]1[Sr][Sr]1.[Sr][Sr][Sr][Sr][Sr][Sr].[As].[Sr].[Sr].[Sr]\nN (1b) [Sr]1[Sr][N]21[Sr][Sr]2.[Sr]=[Sr]\nSr (3c) [N][Sr][N]", + "composition": "AsNSr3", + "cif_symmetrized": "data_Sr3AsN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sr3AsN\n_chemical_formula_sum 'Sr3 As1 N1'\n_cell_volume 134.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sr3AsN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3AsN\n_chemical_formula_sum 'Sr3 As1 N1'\n_cell_volume 134.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.5 1.0\n Sr Sr1 1 0.5 0.0 0.5 1.0\n Sr Sr2 1 0.5 0.5 0.0 1.0\n As As3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 3.6\nSr 1 3.6 2 60\nAs 1 3.6 2 60 3 71\nN 1 2.6 2 45 3 -55", + "mbid": "mb-log-kvrh-05776", + "atom_sequences": "Sr Sr Sr As N", + "atom_sequences_plusplus": "Sr Sr Sr As N 5.12 5.12 5.12 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nSr\n0.00 0.50 0.50\nSr\n0.50 0.00 0.50\nSr\n0.50 0.50 0.00\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Sr Sr Sr As N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "P2_1/c\nOs (4e) [N][Os]=[N]\nNa (4e) [Na]N([Na])[Na].[N][Na].[Os][Os].[Na]\nN (4e) [Na]N([Os])[Na]\nN (4e) [Na][N]([Os])([Na])[Na]\nNa (4e) [Na][N][Na].[N][Na].[N][Na].[N]\nNa (4e) [Na][N][Na].[N][Na].[N][Na].[N][Na]", + "composition": "N8Na12Os4", + "cif_symmetrized": "data_Na3OsN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.73\n_cell_length_b 8.77\n_cell_length_c 9.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Na3OsN2\n_chemical_formula_sum 'Na12 Os4 N8'\n_cell_volume 419.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.24 0.54 0.47 1.0\n Na Na1 4 0.26 0.25 0.74 1.0\n Na Na2 4 0.29 0.59 0.84 1.0\n Os Os3 4 0.14 0.61 0.11 1.0\n N N4 4 0.01 0.21 0.93 1.0\n N N5 4 0.42 0.53 0.27 1.0\n", + "cif_p1": "data_Na3OsN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 8.77\n_cell_length_c 9.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3OsN2\n_chemical_formula_sum 'Na12 Os4 N8'\n_cell_volume 419.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.24 0.96 0.97 1.0\n Na Na1 1 0.76 0.46 0.53 1.0\n Na Na2 1 0.76 0.04 0.03 1.0\n Na Na3 1 0.24 0.54 0.47 1.0\n Na Na4 1 0.29 0.59 0.84 1.0\n Na Na5 1 0.71 0.09 0.66 1.0\n Na Na6 1 0.71 0.41 0.16 1.0\n Na Na7 1 0.29 0.91 0.34 1.0\n Na Na8 1 0.74 0.75 0.76 1.0\n Na Na9 1 0.26 0.25 0.74 1.0\n Na Na10 1 0.26 0.25 0.24 1.0\n Na Na11 1 0.74 0.75 0.26 1.0\n Os Os12 1 0.14 0.89 0.61 1.0\n Os Os13 1 0.86 0.39 0.89 1.0\n Os Os14 1 0.86 0.11 0.39 1.0\n Os Os15 1 0.14 0.61 0.11 1.0\n N N16 1 0.01 0.21 0.93 1.0\n N N17 1 0.99 0.71 0.57 1.0\n N N18 1 0.99 0.79 0.07 1.0\n N N19 1 0.01 0.29 0.43 1.0\n N N20 1 0.58 0.47 0.73 1.0\n N N21 1 0.42 0.97 0.77 1.0\n N N22 1 0.42 0.53 0.27 1.0\n N N23 1 0.58 0.03 0.23 1.0\n", + "zmatrix": "Na\nNa 1 7.4\nNa 2 5.9 1 158\nNa 2 2.9 1 49 3 0\nNa 4 3.2 1 31 2 79\nNa 2 3.5 4 91 5 76\nNa 2 3.2 3 31 4 -79\nNa 4 3.5 2 91 5 104\nNa 5 3.2 2 44 4 -115\nNa 5 3.2 6 30 4 97\nNa 7 3.2 4 44 2 115\nNa 7 3.2 8 30 2 -97\nOs 8 3.0 1 15 5 64\nOs 2 3.1 6 57 9 19\nOs 6 3.0 3 15 7 -64\nOs 4 3.1 8 57 11 -19\nN 10 2.7 5 85 14 126\nN 2 2.5 12 49 9 -44\nN 12 2.7 7 85 18 121\nN 4 2.5 10 49 11 44\nN 14 1.8 5 38 4 0\nN 13 1.8 1 53 9 -42\nN 16 1.8 7 38 2 0\nN 15 1.8 3 53 11 42", + "mbid": "mb-log-kvrh-05905", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na Os Os Os Os N N N N N N N N", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na Os Os Os Os N N N N N N N N 5.73 8.77 9.09 90 113 90", + "crystal_text_llm": "5.7 8.8 9.1\n90 113 90\nNa\n0.24 0.96 0.97\nNa\n0.76 0.46 0.53\nNa\n0.76 0.04 0.03\nNa\n0.24 0.54 0.47\nNa\n0.29 0.59 0.84\nNa\n0.71 0.09 0.66\nNa\n0.71 0.41 0.16\nNa\n0.29 0.91 0.34\nNa\n0.74 0.75 0.76\nNa\n0.26 0.25 0.74\nNa\n0.26 0.25 0.24\nNa\n0.74 0.75 0.26\nOs\n0.14 0.89 0.61\nOs\n0.86 0.39 0.89\nOs\n0.86 0.11 0.39\nOs\n0.14 0.61 0.11\nN\n0.01 0.21 0.93\nN\n0.99 0.71 0.57\nN\n0.99 0.79 0.07\nN\n0.01 0.29 0.43\nN\n0.58 0.47 0.73\nN\n0.42 0.97 0.77\nN\n0.42 0.53 0.27\nN\n0.58 0.03 0.23", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na Os Os Os Os N N N N N N N N 0 18 - o + 0 16 o + o 0 2 o + + 0 21 o o o 0 23 o + + 0 7 o o + 1 22 o o o 1 20 o o o 1 3 o o o 1 19 + o o 1 17 o o o 1 6 o o o 2 21 o - - 2 23 o o o 2 18 o - o 2 16 + o - 2 5 o o - 3 19 o o o 3 17 - o o 3 22 o o o 3 20 o o o 3 4 o o o 4 9 o o o 4 13 - o o 4 12 o o o 4 17 - o o 4 15 o o + 4 8 - o o 4 8 o o o 4 20 o o o 4 6 o o + 5 7 o - o 5 21 o - o 5 9 o o o 5 9 + o o 5 12 + - o 5 8 o - o 5 14 o o o 5 16 + o o 5 13 o o o 6 10 o o o 6 10 + o o 6 22 o o o 6 13 o o - 6 19 + o o 6 14 o o o 6 15 + o o 6 11 o o o 7 15 o o o 7 18 - o o 7 12 o o o 7 11 - o o 7 11 o o o 7 10 o + o 7 14 - + o 7 23 o + o 8 20 o o o 8 21 o o o 8 17 o o o 8 13 o o o 8 18 o o + 9 12 o - o 9 16 o o o 9 19 o o o 9 21 o - o 9 20 o o o 10 16 o o - 10 15 o o o 10 19 o o o 10 23 o o o 10 22 o o o 11 22 o o o 11 23 o + o 11 17 o o o 11 18 o o o 11 14 o + o 12 17 - o o 12 21 o o o 13 20 o o o 13 16 + o o 14 23 o o o 14 19 + o o 15 18 - o o 15 22 o o o " + }, + { + "local_env": "P6/mmm\nSc (1a) [Be]1[Be][Be][Be]1.[Be]1[Be][Be][Be]1.[Be][Be][Be][Be].[Be][Be][Be].[Be].[Be].[Be].[Sc]\nBe (2c) [Be]1[Be][Be][Be]1.[Be][Be][Be][Be][Be][Be][Sc].[Sc].[Sc]\nBe (3g) [Be]1[Be][Be][Be]1.[Be][Be][Be][Be][Be][Sc][Sc].[Sc][Sc]", + "composition": "Be5Sc", + "cif_symmetrized": "data_ScBe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ScBe5\n_chemical_formula_sum 'Sc1 Be5'\n_cell_volume 62.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Be Be1 3 0.0 0.5 0.5 1.0\n Be Be2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ScBe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBe5\n_chemical_formula_sum 'Sc1 Be5'\n_cell_volume 62.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc5 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.33 0.67 0.0 1.0\n Be Be1 1 0.67 0.33 0.0 1.0\n Be Be2 1 0.5 0.0 0.5 1.0\n Be Be3 1 0.5 0.5 0.5 1.0\n Be Be4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nBe 1 2.6\nBe 2 2.6 1 60\nBe 3 2.2 1 73 2 123\nBe 2 2.2 3 54 4 33\nBe 2 2.2 5 62 1 79", + "mbid": "mb-log-kvrh-05941", + "atom_sequences": "Sc Be Be Be Be Be", + "atom_sequences_plusplus": "Sc Be Be Be Be Be 4.52 4.52 3.53 90 90 120", + "crystal_text_llm": "4.5 4.5 3.5\n90 90 119\nSc\n0.00 0.00 0.00\nBe\n0.33 0.67 0.00\nBe\n0.67 0.33 0.00\nBe\n0.50 0.00 0.50\nBe\n0.50 0.50 0.50\nBe\n0.00 0.50 0.50", + "slices": "Sc Be Be Be Be Be 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P-3m1\nCe (1a) [Cd]12[Cd@]34[Cd]567[Cd@]82[Cd]29%10[Cd@@]%111[Ce]1%12%134[Cd]4%143[Cd@@]36[Ce]6582[Ce]79%124[Cd]2%111[Cd@]%13%14[Cd]3[Cd@@]%1062\nCd (2d) [Cd]1234[Ce@]56[Ce@@]71[Cd]186[Cd]69%103[Ce]3%114[Ce@@]42[Cd@]79[Ce@]28[Cd]%10%114[Ce@@]12[Cd@]563", + "composition": "Cd2Ce", + "cif_symmetrized": "data_CeCd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 3.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeCd2\n_chemical_formula_sum 'Ce1 Cd2'\n_cell_volume 76.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CeCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 3.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.98\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeCd2\n_chemical_formula_sum 'Ce1 Cd2'\n_cell_volume 76.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.33 0.67 0.5 1.0\n Cd Cd2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ce\nCd 1 3.4\nCd 2 3.0 1 64", + "mbid": "mb-log-kvrh-06016", + "atom_sequences": "Ce Cd Cd", + "atom_sequences_plusplus": "Ce Cd Cd 5.16 5.16 3.3 90 89 120", + "crystal_text_llm": "5.2 5.2 3.3\n90 89 120\nCe\n0.00 0.00 0.00\nCd\n0.33 0.67 0.50\nCd\n0.67 0.33 0.50", + "slices": "Ce Cd Cd 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o + o 1 2 o o o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "P-43m\nV (1a) [Cu]1[S@]23[Cu][S@]45[V]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[V]2[Cu]341(S2)S[V]4S3\nS (4e) [Cu]1[V]23S1([Cu]2)[Cu]3", + "composition": "Cu3S4V", + "cif_symmetrized": "data_VCu3S4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural VCu3S4\n_chemical_formula_sum 'V1 Cu3 S4'\n_cell_volume 158.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n S S2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_VCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCu3S4\n_chemical_formula_sum 'V1 Cu3 S4'\n_cell_volume 158.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "V\nCu 1 2.7\nCu 1 2.7 2 90\nCu 1 2.7 2 90 3 90\nS 3 4.6 4 65 1 162\nS 5 4.0 2 49 4 -97\nS 6 4.0 5 60 2 -60\nS 1 2.2 2 55 3 45", + "mbid": "mb-log-kvrh-06121", + "atom_sequences": "V Cu Cu Cu S S S S", + "atom_sequences_plusplus": "V Cu Cu Cu S S S S 5.41 5.41 5.41 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nV\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", + "slices": "V Cu Cu Cu S S S S 0 4 - - o 0 5 - o - 0 3 - o o 0 3 o o o 0 6 o - - 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 7 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 2 5 - o - 2 4 - o o 2 7 o o o 2 6 o o - 3 6 o - - 3 7 o o o 3 4 o - o 3 5 o o - " + }, + { + "local_env": "I4/mmm\nBa (1a) [O][Ba][O].[O][O].[O][O].[O][O].[O][O]\nO (2e) [O][O]", + "composition": "BaO2", + "cif_symmetrized": "data_BaO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba2 O4'\n_cell_volume 104.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_BaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 4.43\n_cell_angle_alpha 115.85\n_cell_angle_beta 115.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO2\n_chemical_formula_sum 'Ba1 O2'\n_cell_volume 52.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.0 1.0\n O O0 1 0.39 0.39 0.78 1.0\n O O1 1 0.61 0.61 0.22 1.0\n", + "zmatrix": "Ba\nO 1 2.7\nO 1 2.8 2 75", + "mbid": "mb-log-kvrh-06148", + "atom_sequences": "Ba O O", + "atom_sequences_plusplus": "Ba O O 3.87 3.87 4.43 115 115 90", + "crystal_text_llm": "3.9 3.9 4.4\n115 115 89\nBa\n0.00 0.00 0.00\nO\n0.39 0.39 0.78\nO\n0.61 0.61 0.22", + "slices": "Ba O O 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o + " + }, + { + "local_env": "I4/mmm\nGd (1a) [C][C][Gd]([C][C])([C])[C].[C]#[C].[C]#[C]\nC (2e) [C]#[C]", + "composition": "C2Gd", + "cif_symmetrized": "data_GdC2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural GdC2\n_chemical_formula_sum 'Gd2 C4'\n_cell_volume 87.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.0 0.0 1.0\n C C1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_GdC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 4.1\n_cell_angle_alpha 117.06\n_cell_angle_beta 117.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdC2\n_chemical_formula_sum 'Gd1 C2'\n_cell_volume 43.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd2 1 0.0 0.0 0.0 1.0\n C C0 1 0.6 0.6 0.21 1.0\n C C1 1 0.4 0.4 0.79 1.0\n", + "zmatrix": "Gd\nC 1 2.7\nC 1 2.5 2 76", + "mbid": "mb-log-kvrh-06197", + "atom_sequences": "Gd C C", + "atom_sequences_plusplus": "Gd C C 3.73 3.73 4.1 117 117 90", + "crystal_text_llm": "3.7 3.7 4.1\n117 117 89\nGd\n0.00 0.00 0.00\nC\n0.60 0.60 0.21\nC\n0.40 0.40 0.79", + "slices": "Gd C C 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "I4/mmm\nRh (1a) [Ti]1234[Rh]56[Ti]7892[Rh]21[Ti]1%10%113[Ti]3%1282[Rh]2891[Ti]1945[Ti]4672[Rh]29[Ti]5%1181[Rh]%103[Ti]%12425\nTi (2e) [Ti]12345[Ti]6789[Ti@]%104[Rh]4%11%121[Ti@]13[Ti]3%132[Ti]2%148[Ti@@]89[Rh]97%10%11[Ti]7564[Rh]4%1213[Ti@@]%132[Rh]%148974", + "composition": "RhTi2", + "cif_symmetrized": "data_Ti2Rh\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 9.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Rh\n_chemical_formula_sum 'Ti4 Rh2'\n_cell_volume 93.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.34 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 5.39\n_cell_angle_alpha 106.56\n_cell_angle_beta 106.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Rh\n_chemical_formula_sum 'Ti2 Rh1'\n_cell_volume 46.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.66 0.66 0.32 1.0\n Ti Ti1 1 0.34 0.34 0.68 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nRh 1 2.7 2 75", + "mbid": "mb-log-kvrh-06267", + "atom_sequences": "Ti Ti Rh", + "atom_sequences_plusplus": "Ti Ti Rh 3.07 3.07 5.39 106 106 90", + "crystal_text_llm": "3.1 3.1 5.4\n106 106 90\nTi\n0.66 0.66 0.32\nTi\n0.34 0.34 0.68\nRh\n0.00 0.00 0.00", + "slices": "Ti Ti Rh 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nCd (1a) [Ti@]123[Ti@]45[Cd]673[Cd]389%10[Cd]%11%122[Ti@@]21[Ti]143[Cd]358[Ti@@]47[Ti]6%10%12[Ti@]5%11[Cd]921[Ti@@]345\nTi (2e) [Cd@@]123[Cd@]45[Ti@@]63[Ti]378[Ti@]92[Cd@]21[Cd@@]14[Ti]4%105[Ti]567[Ti]6784[Ti]421[Ti]396[Ti]%10574", + "composition": "CdTi2", + "cif_symmetrized": "data_Ti2Cd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.86\n_cell_length_b 2.86\n_cell_length_c 13.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Cd\n_chemical_formula_sum 'Ti4 Cd2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.32 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.86\n_cell_length_b 2.86\n_cell_length_c 7.08\n_cell_angle_alpha 101.67\n_cell_angle_beta 101.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Cd\n_chemical_formula_sum 'Ti2 Cd1'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.68 0.68 0.36 1.0\n Ti Ti1 1 0.32 0.32 0.64 1.0\n Cd Cd2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nCd 1 3.2 2 94", + "mbid": "mb-log-kvrh-06376", + "atom_sequences": "Ti Ti Cd", + "atom_sequences_plusplus": "Ti Ti Cd 2.86 2.86 7.08 101 101 90", + "crystal_text_llm": "2.9 2.9 7.1\n101 101 90\nTi\n0.68 0.68 0.36\nTi\n0.32 0.32 0.64\nCd\n0.00 0.00 0.00", + "slices": "Ti Ti Cd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "P-43m\nNb (1a) [Cu][Se][Nb]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu]\nCu (3d) [Se]1[Nb]2[Cu]341([Se]2)[Se][Nb]4[Se]3\nSe (4e) [Cu][Nb]1([Cu])[Se][Cu]1", + "composition": "Cu3NbSe4", + "cif_symmetrized": "data_NbCu3Se4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural NbCu3Se4\n_chemical_formula_sum 'Nb1 Cu3 Se4'\n_cell_volume 186.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n Se Se2 4 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_NbCu3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3Se4\n_chemical_formula_sum 'Nb1 Cu3 Se4'\n_cell_volume 186.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb7 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.5 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Se Se3 1 0.25 0.25 0.25 1.0\n Se Se4 1 0.75 0.75 0.25 1.0\n Se Se5 1 0.75 0.25 0.75 1.0\n Se Se6 1 0.25 0.75 0.75 1.0\n", + "zmatrix": "Nb\nCu 1 2.9\nCu 1 2.9 2 90\nCu 1 2.9 2 90 3 90\nSe 1 2.5 2 55 3 45\nSe 5 4.0 2 90 4 -90\nSe 6 4.0 5 60 2 -90\nSe 6 4.0 5 60 7 -71", + "mbid": "mb-log-kvrh-06380", + "atom_sequences": "Nb Cu Cu Cu Se Se Se Se", + "atom_sequences_plusplus": "Nb Cu Cu Cu Se Se Se Se 5.71 5.71 5.71 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nNb\n0.00 0.00 0.00\nCu\n0.50 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nSe\n0.25 0.25 0.25\nSe\n0.75 0.75 0.25\nSe\n0.75 0.25 0.75\nSe\n0.25 0.75 0.75", + "slices": "Nb Cu Cu Cu Se Se Se Se 0 5 - - o 0 6 - o - 0 1 - o o 0 1 o o o 0 7 o - - 0 3 o - o 0 3 o o o 0 2 o o - 0 2 o o o 0 4 o o o 1 7 o - - 1 4 o o o 1 5 o - o 1 6 o o - 2 5 - - o 2 6 - o o 2 7 o - o 2 4 o o o 3 6 - o - 3 5 - o o 3 4 o o o 3 7 o o - " + }, + { + "local_env": "P-43m\nV (1a) [S][V]([S])([S])[S]\nLi (3d) [Li][S].[S].[S].[S]\nS (4e) [Li]S([V])([Li])[Li]", + "composition": "Li3S4V", + "cif_symmetrized": "data_Li3VS4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Li3VS4\n_chemical_formula_sum 'Li3 V1 S4'\n_cell_volume 211.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n S S2 4 0.21 0.21 0.21 1.0\n", + "cif_p1": "data_Li3VS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3VS4\n_chemical_formula_sum 'Li3 V1 S4'\n_cell_volume 211.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.0 0.5 0.0 1.0\n Li Li2 1 0.5 0.0 0.0 1.0\n V V3 1 0.0 0.0 0.0 1.0\n S S4 1 0.21 0.21 0.21 1.0\n S S5 1 0.21 0.79 0.79 1.0\n S S6 1 0.79 0.21 0.79 1.0\n S S7 1 0.79 0.79 0.21 1.0\n", + "zmatrix": "Li\nLi 1 4.2\nLi 1 4.2 2 60\nV 1 3.0 2 45 3 -55\nS 4 2.2 1 55 2 45\nS 5 4.9 1 82 2 77\nS 5 4.9 6 60 1 -85\nS 7 4.9 5 60 6 -71", + "mbid": "mb-log-kvrh-06398", + "atom_sequences": "Li Li Li V S S S S", + "atom_sequences_plusplus": "Li Li Li V S S S S 5.96 5.96 5.96 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nLi\n0.00 0.00 0.50\nLi\n0.00 0.50 0.00\nLi\n0.50 0.00 0.00\nV\n0.00 0.00 0.00\nS\n0.21 0.21 0.21\nS\n0.21 0.79 0.79\nS\n0.79 0.21 0.79\nS\n0.79 0.79 0.21", + "slices": "Li Li Li V S S S S 0 7 - - o 0 6 - o o 0 5 o - o 0 4 o o o 1 6 - o - 1 7 - o o 1 4 o o o 1 5 o o - 2 5 o - - 2 4 o o o 2 7 o - o 2 6 o o - 3 7 - - o 3 6 - o - 3 5 o - - 3 4 o o o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Sc]1[Al]2345[Al]6789[Fe]%10%112[Al]2%125[Al]5%13%14%11[Fe]%11%15%16[Al]%17%18%191[Al]1%20%21%11[Fe]%11%22%17[Al]%17%23%19[Al]%197([Al]5%15%18[Fe]9%10%13%19)[Fe]58%17[Fe]736[Al]364[Al]%11%2357[Fe]%20%226[Al]213[Fe]%12%14%16%21\nFe (4f) [Al]123[Sc]456[Al]7891[Al]1%10%116[Al]65[Fe]5%1234[Al]34%132[Al]27[Fe]7%1481[Fe]9%1053[Al]16%12%13[Sc]427[Al]%11%141\nAl (4i) [Al]1[Al]234[Al@]56[Fe]7893[Fe]3%104[Al@]42[Al@]2%11[Al]%12%131[Al@]15[Fe]5%14%15%12[Fe]%122%13[Al]234%11[Sc@]8%14[Al]6715[Al]9%10%15%122\nAl (4j) [Al]12[Al]3[Fe]4567[Fe]89%103[Al]3[Fe]%11%12%131[Fe]1%14%152[Al]2%16%11[Sc]83%12[Al]7%10([Al]49%1312)[Sc]6%15%16[Al]5%14", + "composition": "Al8Fe4Sc", + "cif_symmetrized": "data_Sc(Al2Fe)4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.6\n_cell_length_b 8.6\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc(Al2Fe)4\n_chemical_formula_sum 'Sc2 Al16 Fe8'\n_cell_volume 369.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.22 0.5 1.0\n Al Al2 8 0.0 0.34 0.0 1.0\n Fe Fe3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_Sc(Al2Fe)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 81.68\n_cell_angle_beta 67.64\n_cell_angle_gamma 67.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(Al2Fe)4\n_chemical_formula_sum 'Sc1 Al8 Fe4'\n_cell_volume 184.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc8 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.66 0.34 0.34 1.0\n Al Al1 1 0.0 0.66 0.34 1.0\n Al Al2 1 0.0 0.34 0.66 1.0\n Al Al3 1 0.34 0.66 0.66 1.0\n Al Al4 1 0.72 0.78 0.78 1.0\n Al Al5 1 0.28 0.22 0.22 1.0\n Al Al6 1 0.5 0.78 0.22 1.0\n Al Al7 1 0.5 0.22 0.78 1.0\n Fe Fe9 1 0.5 0.5 0.0 1.0\n Fe Fe10 1 0.0 0.5 0.0 1.0\n Fe Fe11 1 0.5 0.0 0.5 1.0\n Fe Fe12 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nAl 1 5.8\nAl 2 3.2 1 63\nAl 3 2.8 2 64 1 75\nAl 2 2.8 3 64 4 -76\nAl 5 2.7 2 112 3 -151\nAl 2 2.7 3 56 4 71\nAl 3 2.7 2 56 5 71\nAl 4 2.7 5 56 2 71\nFe 8 2.5 7 32 2 114\nFe 10 2.5 7 60 3 -69\nFe 9 2.5 7 32 2 -114\nFe 12 2.5 7 60 4 69", + "mbid": "mb-log-kvrh-06438", + "atom_sequences": "Sc Al Al Al Al Al Al Al Al Fe Fe Fe Fe", + "atom_sequences_plusplus": "Sc Al Al Al Al Al Al Al Al Fe Fe Fe Fe 5.0 6.57 6.57 81 67 67", + "crystal_text_llm": "5.0 6.6 6.6\n81 67 67\nSc\n0.00 0.00 0.00\nAl\n0.66 0.34 0.34\nAl\n0.00 0.66 0.34\nAl\n0.00 0.34 0.66\nAl\n0.34 0.66 0.66\nAl\n0.72 0.78 0.78\nAl\n0.28 0.22 0.22\nAl\n0.50 0.78 0.22\nAl\n0.50 0.22 0.78\nFe\n0.50 0.50 0.00\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.50\nFe\n0.00 0.00 0.50", + "slices": "Sc Al Al Al Al Al Al Al Al Fe Fe Fe Fe 0 10 o - o 0 10 o o o 0 5 - - - 0 5 o - - 0 7 - - o 0 7 o - o 0 2 o - o 0 9 - o o 0 9 o - o 0 8 - o - 0 8 o o - 0 11 - o o 0 11 o o - 0 6 - o o 0 6 o o o 0 1 - o o 0 4 o - - 0 12 o o - 0 12 o o o 0 3 o o - 1 6 o o o 1 6 + o o 1 11 o o o 1 8 o o o 1 9 o o o 1 4 o o o 1 12 + o o 1 10 + o o 1 7 o o o 2 10 o o o 2 3 o o o 2 7 - o o 2 7 o o o 2 11 - + o 2 5 - o o 2 9 o o o 2 6 o o o 2 12 o + o 3 12 o o o 3 8 - o o 3 8 o o o 3 9 - o + 3 5 - o o 3 11 o o o 3 6 o o o 3 10 o o + 4 10 o o + 4 8 o o o 4 12 o + o 4 5 - o o 4 5 o o o 4 9 o o + 4 11 o + o 4 7 o o o 5 9 o o + 5 11 o + o 5 7 o o + 5 10 + o + 5 12 + + o 5 8 o + o 6 12 o o o 6 10 o o o 6 11 o o o 6 7 o - o 6 9 o o o 6 8 o o - 7 9 o o o 7 12 o + o 7 10 + o o 7 11 o + o 8 11 o o o 8 10 o o + 8 12 + o o 8 9 o o + 9 10 o o o 9 10 + o o 11 12 o o o 11 12 + o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Ga]1=[Ga][Ga]2[Y@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Y@]45[Y@]63[Y]378[Ga]1[Y]47([Ga]23)[Y]5[Y]68", + "composition": "Ga2Y", + "cif_symmetrized": "data_YGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YGa2\n_chemical_formula_sum 'Y1 Ga2'\n_cell_volume 63.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_YGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGa2\n_chemical_formula_sum 'Y1 Ga2'\n_cell_volume 63.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Y\nGa 1 3.2\nGa 2 2.4 1 68", + "mbid": "mb-log-kvrh-06457", + "atom_sequences": "Y Ga Ga", + "atom_sequences_plusplus": "Y Ga Ga 4.22 4.22 4.13 90 90 120", + "crystal_text_llm": "4.2 4.2 4.1\n90 90 120\nY\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Y Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Ti@]123[Ti@]45[Ti@]63[Ti]378[Ti@@]92[Ti@]21[Ti@]14[Ti]4%105[Ti]567[Al]6784[Ti]421[Ti]396[Ti]%10574\nC (1b) [Ti][C@]12[Ti@@]34[Ti@@]51[Ti]123[Ti]4[Ti]51\nTi (3c) [C][Ti][C]", + "composition": "CAlTi3", + "cif_symmetrized": "data_Ti3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3AlC\n_chemical_formula_sum 'Ti3 Al1 C1'\n_cell_volume 73.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3AlC\n_chemical_formula_sum 'Ti3 Al1 C1'\n_cell_volume 73.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Ti Ti3 1 0.5 0.0 0.5 1.0\n Ti Ti4 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.0 2 60\nAl 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-06508", + "atom_sequences": "Ti Ti Ti Al C", + "atom_sequences_plusplus": "Ti Ti Ti Al C 4.18 4.18 4.18 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ti Ti Ti Al C 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P4/mbm\nIn (2a) [In]12[Sc]3456[Sc]7891[Sc]1%10%112[Sc]2%125[Ni]54[Sc]4%13%143[Ni]367[Sc]6784[Ni]491[Sc]1%116([Ni]%102([Sc]%125%141)[In]34)[In]%137\nNi (4g) [In]12[Sc]3456[Sc]7892[Sc]2%101[Sc@@]14[Ni]4%116[Sc]6%1237[Ni]5824[Sc]%101%116[In]9%12\nSc (4h) [In]1[Ni]2[In][Ni]3[Ni]1[Sc]1423[Ni]2[In][Ni]4[Ni]1[In]2", + "composition": "In2Ni4Sc4", + "cif_symmetrized": "data_Sc2InNi2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Sc2InNi2\n_chemical_formula_sum 'Sc4 In2 Ni4'\n_cell_volume 172.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.17 0.67 0.5 1.0\n In In1 2 0.0 0.0 0.0 1.0\n Ni Ni2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Sc2InNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 7.14\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2InNi2\n_chemical_formula_sum 'Sc4 In2 Ni4'\n_cell_volume 172.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.17 0.67 1.0\n Sc Sc1 1 0.5 0.33 0.17 1.0\n Sc Sc2 1 0.5 0.67 0.83 1.0\n Sc Sc3 1 0.5 0.83 0.33 1.0\n In In8 1 0.0 0.0 0.0 1.0\n In In9 1 0.0 0.5 0.5 1.0\n Ni Ni4 1 0.0 0.38 0.88 1.0\n Ni Ni5 1 0.0 0.12 0.38 1.0\n Ni Ni6 1 0.0 0.88 0.62 1.0\n Ni Ni7 1 0.0 0.62 0.12 1.0\n", + "zmatrix": "Sc\nSc 1 3.7\nSc 1 3.7 2 90\nSc 2 3.7 3 45 1 -180\nIn 2 3.1 1 99 4 -147\nIn 4 3.1 1 33 2 90\nNi 1 2.7 3 47 6 -78\nNi 2 2.7 1 47 5 27\nNi 3 2.7 4 47 6 -78\nNi 4 2.7 2 47 6 -78", + "mbid": "mb-log-kvrh-06566", + "atom_sequences": "Sc Sc Sc Sc In In Ni Ni Ni Ni", + "atom_sequences_plusplus": "Sc Sc Sc Sc In In Ni Ni Ni Ni 3.38 7.14 7.14 90 90 90", + "crystal_text_llm": "3.4 7.1 7.1\n90 90 90\nSc\n0.50 0.17 0.67\nSc\n0.50 0.33 0.17\nSc\n0.50 0.67 0.83\nSc\n0.50 0.83 0.33\nIn\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nNi\n0.00 0.38 0.88\nNi\n0.00 0.12 0.38\nNi\n0.00 0.88 0.62\nNi\n0.00 0.62 0.12", + "slices": "Sc Sc Sc Sc In In Ni Ni Ni Ni 0 7 o o o 0 7 + o o 0 8 o - o 0 8 + - o 0 4 o o + 0 4 + o + 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 1 4 o o o 1 4 + o o 1 7 o o o 1 7 + o o 1 6 o o - 1 6 + o - 1 9 o o o 1 9 + o o 1 5 o o o 1 5 + o o 2 5 o o o 2 5 + o o 2 6 o o o 2 6 + o o 2 9 o o + 2 9 + o + 2 8 o o o 2 8 + o o 2 4 o + + 2 4 + + + 3 9 o o o 3 9 + o o 3 5 o o o 3 5 + o o 3 4 o + o 3 4 + + o 3 7 o + o 3 7 + + o 3 8 o o o 3 8 + o o 4 4 + o o 4 8 o - - 4 9 o - o 4 6 o o - 4 7 o o o 5 5 + o o 5 7 o o o 5 6 o o o 5 9 o o o 5 8 o o o 6 9 o o + 7 8 o - o " + }, + { + "local_env": "P6_3/mmc\nS (2b) [N]1[Zr]2[N][Zr]3S452([Zr]1[N]3)[Zr]1[N][Zr]5[N][Zr]4[N]1\nZr (4f) [N][Zr]([S])([S])([N])([N])[N].[S]\nN (4f) [Zr][N]([Zr])([Zr])[Zr]", + "composition": "N4S2Zr4", + "cif_symmetrized": "data_Zr2SN2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zr2SN2\n_chemical_formula_sum 'Zr4 S2 N4'\n_cell_volume 148.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.6 1.0\n S S1 2 0.0 0.0 0.25 1.0\n N N2 4 0.33 0.67 0.07 1.0\n", + "cif_p1": "data_Zr2SN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2SN2\n_chemical_formula_sum 'Zr4 S2 N4'\n_cell_volume 148.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.33 0.67 0.6 1.0\n Zr Zr7 1 0.67 0.33 0.1 1.0\n Zr Zr8 1 0.67 0.33 0.4 1.0\n Zr Zr9 1 0.33 0.67 0.9 1.0\n S S4 1 0.0 0.0 0.25 1.0\n S S5 1 0.0 0.0 0.75 1.0\n N N0 1 0.67 0.33 0.57 1.0\n N N1 1 0.33 0.67 0.07 1.0\n N N2 1 0.33 0.67 0.43 1.0\n N N3 1 0.67 0.33 0.93 1.0\n", + "zmatrix": "Zr\nZr 1 6.8\nZr 1 3.4 2 20\nZr 1 3.8 3 142 2 180\nS 2 2.8 3 48 1 -60\nS 4 2.8 1 48 3 -60\nN 1 2.2 3 40 6 42\nN 2 2.2 5 77 3 -120\nN 3 2.2 1 40 7 180\nN 4 2.2 6 77 7 -83", + "mbid": "mb-log-kvrh-06582", + "atom_sequences": "Zr Zr Zr Zr S S N N N N", + "atom_sequences_plusplus": "Zr Zr Zr Zr S S N N N N 3.65 3.65 12.92 90 90 120", + "crystal_text_llm": "3.6 3.6 12.9\n90 90 119\nZr\n0.33 0.67 0.60\nZr\n0.67 0.33 0.10\nZr\n0.67 0.33 0.40\nZr\n0.33 0.67 0.90\nS\n0.00 0.00 0.25\nS\n0.00 0.00 0.75\nN\n0.67 0.33 0.57\nN\n0.33 0.67 0.07\nN\n0.33 0.67 0.43\nN\n0.67 0.33 0.93", + "slices": "Zr Zr Zr Zr S S N N N N 0 6 - o o 0 6 o o o 0 6 o + o 0 8 o o o 0 5 + + o 0 5 o + o 0 5 o o o 1 7 o o o 1 7 o - o 1 7 + o o 1 9 o o - 1 4 + o o 1 4 + + o 1 4 o o o 2 8 o o o 2 8 o - o 2 8 + o o 2 6 o o o 2 4 + o o 2 4 + + o 2 4 o o o 3 9 - o o 3 9 o o o 3 9 o + o 3 7 o o + 3 5 + + o 3 5 o + o 3 5 o o o 4 7 - - o 4 7 o - o 4 7 o o o 4 8 - - o 4 8 o - o 4 8 o o o 5 6 - o o 5 6 - - o 5 6 o o o 5 9 - o o 5 9 - - o 5 9 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Ho@]12S[Ho@@]2(S1)F.F[Ho]1S[Ho](S1)(F)F\nHo (2c) F[Ho]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Ho]1(F)S[Ho]234[S]1([Ho]S3)([Ho]S2)[Ho](S4)(F)F", + "composition": "F2Ho2S2", + "cif_symmetrized": "data_HoSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HoSF\n_chemical_formula_sum 'Ho2 S2 F2'\n_cell_volume 97.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HoSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSF\n_chemical_formula_sum 'Ho2 S2 F2'\n_cell_volume 97.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.75 0.75 0.77 1.0\n Ho Ho5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 4.6\nS 1 2.8 2 36\nS 2 2.8 1 36 3 180\nF 2 2.4 4 72 3 145\nF 2 2.4 5 66 4 -77", + "mbid": "mb-log-kvrh-06583", + "atom_sequences": "Ho Ho S S F F", + "atom_sequences_plusplus": "Ho Ho S S F F 3.77 3.77 6.84 90 90 90", + "crystal_text_llm": "3.8 3.8 6.8\n90 90 90\nHo\n0.75 0.75 0.77\nHo\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Ho Ho S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Tc]456[Tc]783[Th]39%104[Tc]4%111[Tc@@]12[Si]2[Tc]%1291[Tc]13%11[Si]4[Si]7[Tc@]38[Tc]6%10([Si]52)[Si]3[Si]%121\nTc (2d) [Th][Tc]12([Th])([Si][Th][Si]1)[Si][Th][Si]2\nSi (2e) [Th]1[Tc]234[Tc]561[Si]172[Tc]284[Th@@]43[Si@@]37[Th@@]75[Tc]612[Th]8437", + "composition": "Si2Tc2Th", + "cif_symmetrized": "data_Th(SiTc)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(SiTc)2\n_chemical_formula_sum 'Th2 Si4 Tc4'\n_cell_volume 179.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Tc Tc2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(SiTc)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 5.79\n_cell_angle_alpha 111.61\n_cell_angle_beta 111.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiTc)2\n_chemical_formula_sum 'Th1 Si2 Tc2'\n_cell_volume 89.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Tc Tc2 1 0.75 0.25 0.5 1.0\n Tc Tc3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.3\nSi 1 3.7 2 67\nTc 2 2.4 3 38 1 -90\nTc 3 2.4 2 38 4 -180", + "mbid": "mb-log-kvrh-06586", + "atom_sequences": "Th Si Si Tc Tc", + "atom_sequences_plusplus": "Th Si Si Tc Tc 4.26 4.26 5.79 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 90\nTh\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nTc\n0.75 0.25 0.50\nTc\n0.25 0.75 0.50", + "slices": "Th Si Si Tc Tc 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P-3m1\nCa (1a) [Sb]1[Zn][Sb][Zn][Sb]([Zn]1)[Ca][Sb]1[Zn][Sb][Zn][Sb][Zn]1\nZn (2d) [Sb]1[Zn][Sb]2[Zn][Sb][Zn]1[Sb][Zn]2\nSb (2d) [Zn][Sb]([Zn])[Zn].[Ca].[Ca].[Ca].[Zn]", + "composition": "CaSb2Zn2", + "cif_symmetrized": "data_Ca(ZnSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(ZnSb)2\n_chemical_formula_sum 'Ca1 Zn2 Sb2'\n_cell_volume 131.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.63 1.0\n Sb Sb2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ca(ZnSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnSb)2\n_chemical_formula_sum 'Ca1 Zn2 Sb2'\n_cell_volume 131.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.33 0.67 0.63 1.0\n Zn Zn2 1 0.67 0.33 0.37 1.0\n Sb Sb3 1 0.33 0.67 0.26 1.0\n Sb Sb4 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Ca\nZn 1 5.4\nZn 2 3.3 1 43\nSb 3 2.7 2 55 1 37\nSb 2 2.7 3 55 4 180", + "mbid": "mb-log-kvrh-06597", + "atom_sequences": "Ca Zn Zn Sb Sb", + "atom_sequences_plusplus": "Ca Zn Zn Sb Sb 4.5 4.5 7.49 90 90 120", + "crystal_text_llm": "4.5 4.5 7.5\n90 90 120\nCa\n0.00 0.00 0.00\nZn\n0.33 0.67 0.63\nZn\n0.67 0.33 0.37\nSb\n0.33 0.67 0.26\nSb\n0.67 0.33 0.74", + "slices": "Ca Zn Zn Sb Sb 0 1 - - - 0 1 o - - 0 1 o o - 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nMg (1a) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) [Mg]Cl.[K][K].[K][K].[Mg]\nK (2e) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Mg]Cl.[K]", + "composition": "Cl4K2Mg", + "cif_symmetrized": "data_K2MgCl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 15.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2MgCl4\n_chemical_formula_sum 'K4 Mg2 Cl8'\n_cell_volume 394.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.36 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.16 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2MgCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 8.64\n_cell_angle_alpha 106.84\n_cell_angle_beta 106.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2MgCl4\n_chemical_formula_sum 'K2 Mg1 Cl4'\n_cell_volume 197.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K5 1 0.64 0.64 0.29 1.0\n K K6 1 0.36 0.36 0.71 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.84 0.84 0.68 1.0\n Cl Cl2 1 0.16 0.16 0.32 1.0\n Cl Cl3 1 0.0 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 4.9\nMg 1 4.2 2 76\nCl 1 3.1 2 46 3 180\nCl 3 2.5 2 0 1 0\nCl 3 2.5 1 53 5 118\nCl 3 2.5 1 53 6 124", + "mbid": "mb-log-kvrh-06607", + "atom_sequences": "K K Mg Cl Cl Cl Cl", + "atom_sequences_plusplus": "K K Mg Cl Cl Cl Cl 5.01 5.01 8.64 106 106 90", + "crystal_text_llm": "5.0 5.0 8.6\n106 106 90\nK\n0.64 0.64 0.29\nK\n0.36 0.36 0.71\nMg\n0.00 0.00 0.00\nCl\n0.84 0.84 0.68\nCl\n0.16 0.16 0.32\nCl\n0.00 0.50 0.00\nCl\n0.50 0.00 0.00", + "slices": "K K Mg Cl Cl Cl Cl 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 3 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 4 o o o " + }, + { + "local_env": "I-4\nZn (1a) [S][Zn]([S])([S])[S]\nLi (1b) [Li][S].[S].[S].[S]\nP (1d) [S][P]([S])([S])[S]\nS (4g) [Li][S@@]([Zn])[P]", + "composition": "LiPS4Zn", + "cif_symmetrized": "data_LiZnPS4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 9.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural LiZnPS4\n_chemical_formula_sum 'Li2 Zn2 P2 S8'\n_cell_volume 307.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.75 1.0\n S S3 8 0.21 0.72 0.87 1.0\n", + "cif_p1": "data_LiZnPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 6.13\n_cell_angle_alpha 118.33\n_cell_angle_beta 118.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnPS4\n_chemical_formula_sum 'Li1 Zn1 P1 S4'\n_cell_volume 153.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Zn Zn6 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.75 0.5 1.0\n S S2 1 0.93 0.41 0.27 1.0\n S S3 1 0.59 0.66 0.73 1.0\n S S4 1 0.14 0.07 0.73 1.0\n S S5 1 0.34 0.86 0.27 1.0\n", + "zmatrix": "Li\nZn 1 4.1\nP 2 3.7 1 56\nS 1 2.5 3 104 2 -89\nS 3 2.1 1 79 4 -4\nS 2 3.9 5 65 3 -112\nS 3 2.1 1 39 5 130", + "mbid": "mb-log-kvrh-06608", + "atom_sequences": "Li Zn P S S S S", + "atom_sequences_plusplus": "Li Zn P S S S S 5.82 5.82 6.13 118 118 90", + "crystal_text_llm": "5.8 5.8 6.1\n118 118 89\nLi\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nP\n0.25 0.75 0.50\nS\n0.93 0.41 0.27\nS\n0.59 0.66 0.73\nS\n0.14 0.07 0.73\nS\n0.34 0.86 0.27", + "slices": "Li Zn P S S S S 0 5 o o - 0 6 o o o 0 3 o o o 0 4 o o - 1 4 - - - 1 3 - o o 1 6 o - o 1 5 o o - 2 3 - o o 2 5 o + o 2 4 o o o 2 6 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Ge]12[Fe@]34[Fe@]51[Fe@]16[Fe@]73[Ge@]34[Y]489%10[Ge@]%112[Fe@]2%12[Fe@]%13%11[Ge@@]39[Fe@]3%13[Fe@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nFe (2d) [Y][Ge@@]12[Fe][Ge@]3([Fe]4562[Fe]1[Ge@@]4([Y])[Fe][Ge@@]6([Fe]35)[Y])[Y]\nGe (2e) [Ge]123[Fe]456[Fe]781[Fe]192[Fe]234[Y]345[Y]567[Y]681[Y]923[Ge]456", + "composition": "Fe2Ge2Y", + "cif_symmetrized": "data_Y(FeGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 10.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(FeGe)2\n_chemical_formula_sum 'Y2 Fe4 Ge4'\n_cell_volume 161.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Y(FeGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.82\n_cell_angle_alpha 110.01\n_cell_angle_beta 110.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(FeGe)2\n_chemical_formula_sum 'Y1 Fe2 Ge2'\n_cell_volume 80.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Fe Fe0 1 0.25 0.75 0.5 1.0\n Fe Fe1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.26 1.0\n Ge Ge3 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Y\nFe 1 3.2\nFe 2 2.8 1 64\nGe 2 2.3 3 53 1 -78\nGe 3 2.3 2 53 4 180", + "mbid": "mb-log-kvrh-06611", + "atom_sequences": "Y Fe Fe Ge Ge", + "atom_sequences_plusplus": "Y Fe Fe Ge Ge 3.98 3.98 5.82 110 110 90", + "crystal_text_llm": "4.0 4.0 5.8\n110 110 90\nY\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nGe\n0.63 0.63 0.26\nGe\n0.37 0.37 0.74", + "slices": "Y Fe Fe Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Pmmn\nCl (2a) Cl[Ti][Ti](Cl)Cl\nN (2a) [Ti][N]([Ti])([Ti])[Ti]\nTi (2b) [N][Ti](Cl)(Cl)([N])([N])[N]", + "composition": "Cl2N2Ti2", + "cif_symmetrized": "data_TiNCl\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.28\n_cell_length_b 3.97\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural TiNCl\n_chemical_formula_sum 'Ti2 N2 Cl2'\n_cell_volume 109.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.91 1.0\n N N1 2 0.0 0.0 0.95 1.0\n Cl Cl2 2 0.0 0.0 0.31 1.0\n", + "cif_p1": "data_TiNCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.97\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNCl\n_chemical_formula_sum 'Ti2 N2 Cl2'\n_cell_volume 109.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.25 0.09 1.0\n Ti Ti5 1 0.25 0.75 0.91 1.0\n N N0 1 0.25 0.25 0.95 1.0\n N N1 1 0.75 0.75 0.05 1.0\n Cl Cl2 1 0.75 0.75 0.69 1.0\n Cl Cl3 1 0.25 0.25 0.31 1.0\n", + "zmatrix": "Ti\nTi 1 7.3\nN 2 2.0 1 85\nN 1 2.0 2 85 3 180\nCl 2 2.5 3 98 1 -29\nCl 1 2.5 4 98 5 42", + "mbid": "mb-log-kvrh-06615", + "atom_sequences": "Ti Ti N N Cl Cl", + "atom_sequences_plusplus": "Ti Ti N N Cl Cl 3.28 3.97 8.4 90 90 90", + "crystal_text_llm": "3.3 4.0 8.4\n90 90 90\nTi\n0.75 0.25 0.09\nTi\n0.25 0.75 0.91\nN\n0.25 0.25 0.95\nN\n0.75 0.75 0.05\nCl\n0.75 0.75 0.69\nCl\n0.25 0.25 0.31", + "slices": "Ti Ti N N Cl Cl 0 2 o o - 0 2 + o - 0 3 o - o 0 3 o o o 0 5 + o o 0 5 o o o 1 3 - o + 1 3 o o + 1 2 o o o 1 2 o + o 1 4 o o o 1 4 - o o " + }, + { + "local_env": "I4_1/a\nTh (2a) Cl[Th](Cl)(Cl)(Cl)(Cl)Cl.[Cl].[Cl]\nCl (8f) Cl[Th](Cl)(Cl)Cl.Cl[Th](Cl)Cl.[Cl].[Cl]", + "composition": "Cl8Th2", + "cif_symmetrized": "data_ThCl4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 12.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ThCl4\n_chemical_formula_sum 'Th4 Cl16'\n_cell_volume 557.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.0 1.0\n Cl Cl1 16 0.17 0.22 0.83 1.0\n", + "cif_p1": "data_ThCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 7.98\n_cell_angle_alpha 114.26\n_cell_angle_beta 114.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThCl4\n_chemical_formula_sum 'Th2 Cl8'\n_cell_volume 278.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.13 0.37 0.25 1.0\n Th Th1 1 0.87 0.63 0.75 1.0\n Cl Cl2 1 0.46 0.33 0.59 1.0\n Cl Cl3 1 0.74 0.04 0.91 1.0\n Cl Cl4 1 0.83 0.63 0.09 1.0\n Cl Cl5 1 0.26 0.96 0.09 1.0\n Cl Cl6 1 0.17 0.37 0.91 1.0\n Cl Cl7 1 0.54 0.67 0.41 1.0\n Cl Cl8 1 0.87 0.24 0.41 1.0\n Cl Cl9 1 0.13 0.76 0.59 1.0\n", + "zmatrix": "Th\nTh 1 4.6\nCl 2 2.8 1 36\nCl 3 3.7 2 92 1 169\nCl 2 5.1 1 71 3 147\nCl 5 4.3 1 54 2 -116\nCl 3 3.7 4 72 1 82\nCl 1 2.8 2 36 3 -180\nCl 2 2.9 3 76 8 -81\nCl 1 2.9 8 76 3 81", + "mbid": "mb-log-kvrh-06622", + "atom_sequences": "Th Th Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Th Th Cl Cl Cl Cl Cl Cl Cl Cl 6.56 6.56 7.98 114 114 90", + "crystal_text_llm": "6.6 6.6 8.0\n114 114 89\nTh\n0.13 0.37 0.25\nTh\n0.87 0.63 0.75\nCl\n0.46 0.33 0.59\nCl\n0.74 0.04 0.91\nCl\n0.83 0.63 0.09\nCl\n0.26 0.96 0.09\nCl\n0.17 0.37 0.91\nCl\n0.54 0.67 0.41\nCl\n0.87 0.24 0.41\nCl\n0.13 0.76 0.59", + "slices": "Th Th Cl Cl Cl Cl Cl Cl Cl Cl 0 3 - o - 0 8 - o o 0 4 - o o 0 9 o o o 0 6 o o - 0 5 o - o 0 2 o o o 0 7 o o o 1 2 o o o 1 7 o o o 1 3 o + o 1 4 o o + 1 8 o o o 1 6 + o o 1 9 + o o 1 5 + o + 2 5 o - o 2 8 - o o 2 8 o o o 2 9 o o o 2 6 o o o 2 3 o o o 2 7 o o o 2 4 o o + 3 9 o - o 3 7 o - o 3 4 o o + 3 4 o - + 3 5 + - + 3 6 + o o 3 8 o o + 4 8 o + o 4 7 o o o 4 6 + o - 4 5 + o o 4 9 + o o 5 9 o o - 5 6 o + - 5 6 o o - 5 7 o o o 5 8 o + o 6 8 - o o 6 9 o - o 6 7 o o + 7 9 o o o 7 9 + o o 7 8 o o o 8 9 + o o " + }, + { + "local_env": "Immm\nO (1a) O1[Ni]2[Pr][Ni]1[Pr]2\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nPr (2i) [O][Pr]([O])([O])([O])([O])[O].[O]\nO (4l) O1[Pr]O[Ni]23([Ba]1)[Ba][Pr]3[Pr]2", + "composition": "BaNiO5Pr2", + "cif_symmetrized": "data_BaPr2NiO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.88\n_cell_length_b 6.03\n_cell_length_c 11.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaPr2NiO5\n_chemical_formula_sum 'Ba2 Pr4 Ni2 O10'\n_cell_volume 277.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.0 1.0\n Pr Pr1 4 0.0 0.0 0.2 1.0\n Ni Ni2 2 0.0 0.5 0.5 1.0\n O O3 8 0.0 0.26 0.36 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaPr2NiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 6.03\n_cell_length_c 6.94\n_cell_angle_alpha 115.72\n_cell_angle_beta 106.22\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPr2NiO5\n_chemical_formula_sum 'Ba1 Pr2 Ni1 O5'\n_cell_volume 138.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 1.0 1.0 1.0 1.0\n Pr Pr7 1 0.2 0.7 0.41 1.0\n Pr Pr8 1 0.8 0.3 0.59 1.0\n Ni Ni5 1 0.5 0.5 0.0 1.0\n O O0 1 1.0 0.5 1.0 1.0\n O O1 1 0.36 0.6 0.71 1.0\n O O2 1 0.64 0.4 0.29 1.0\n O O3 1 0.64 0.89 0.29 1.0\n O O4 1 0.36 0.11 0.71 1.0\n", + "zmatrix": "Ba\nPr 1 4.0\nPr 2 3.8 1 59\nNi 2 3.1 3 85 1 120\nO 3 2.4 1 51 2 -145\nO 2 2.4 3 42 5 -32\nO 4 2.2 3 0 2 50\nO 4 2.2 2 54 7 -107\nO 3 2.5 6 71 5 78", + "mbid": "mb-log-kvrh-06629", + "atom_sequences": "Ba Pr Pr Ni O O O O O", + "atom_sequences_plusplus": "Ba Pr Pr Ni O O O O O 3.88 6.03 6.94 115 106 90", + "crystal_text_llm": "3.9 6.0 6.9\n115 106 90\nBa\n1.00 1.00 1.00\nPr\n0.20 0.70 0.41\nPr\n0.80 0.30 0.59\nNi\n0.50 0.50 0.00\nO\n1.00 0.50 1.00\nO\n0.36 0.60 0.71\nO\n0.64 0.40 0.29\nO\n0.64 0.89 0.29\nO\n0.36 0.11 0.71", + "slices": "Ba Pr Pr Ni O O O O O 0 5 o o o 0 5 + o o 0 7 o o + 0 7 + o + 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 8 o + o 0 8 + + o 0 4 o + o 0 4 o o o 0 6 o + + 0 6 + + + 1 4 - o - 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 5 o o o 1 8 o + o 2 7 o - o 2 8 o o o 2 8 + o o 2 6 o o o 2 5 o o o 2 5 + o o 2 4 o o o 3 8 o o - 3 5 o o - 3 4 - o - 3 4 o o - 3 6 o o o 3 7 o o o 5 8 o o o 6 7 o o o " + }, + { + "local_env": "R-3c\nN (12f) N#N\nN (4c) N#N", + "composition": "N16", + "cif_symmetrized": "data_N2\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 9.44\n_cell_length_b 9.44\n_cell_length_c 12.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural N2\n_chemical_formula_sum N48\n_cell_volume 991.22\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 36 0.05 0.27 0.22 1.0\n N N1 12 0.0 0.0 0.04 1.0\n", + "cif_p1": "data_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93\n_cell_length_b 6.93\n_cell_length_c 6.93\n_cell_angle_alpha 85.84\n_cell_angle_beta 85.84\n_cell_angle_gamma 85.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N16\n_cell_volume 330.41\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.06 0.55 0.22 1.0\n N N1 1 0.45 0.78 0.94 1.0\n N N2 1 0.22 0.06 0.55 1.0\n N N3 1 0.46 0.46 0.46 1.0\n N N4 1 0.05 0.56 0.72 1.0\n N N5 1 0.28 0.95 0.44 1.0\n N N6 1 0.78 0.94 0.45 1.0\n N N7 1 0.54 0.54 0.54 1.0\n N N8 1 0.95 0.44 0.28 1.0\n N N9 1 0.04 0.04 0.04 1.0\n N N10 1 0.94 0.45 0.78 1.0\n N N11 1 0.96 0.96 0.96 1.0\n N N12 1 0.55 0.22 0.06 1.0\n N N13 1 0.44 0.28 0.95 1.0\n N N14 1 0.72 0.05 0.56 1.0\n N N15 1 0.56 0.72 0.05 1.0\n", + "zmatrix": "N\nN 1 6.2\nN 1 4.0 2 71\nN 3 3.3 1 52 2 -38\nN 4 3.3 1 63 2 33\nN 4 3.6 5 63 1 75\nN 6 3.5 2 66 4 -79\nN 4 1.1 7 34 2 -35\nN 8 3.3 4 93 7 -66\nN 1 3.8 3 58 4 132\nN 8 3.3 9 63 7 -83\nN 11 3.8 7 58 2 -69\nN 4 3.3 9 66 10 -5\nN 8 3.3 2 63 4 -65\nN 4 3.3 3 63 8 65\nN 4 3.3 13 63 8 65", + "mbid": "mb-log-kvrh-06633", + "atom_sequences": "N N N N N N N N N N N N N N N N", + "atom_sequences_plusplus": "N N N N N N N N N N N N N N N N 6.93 6.93 6.93 85 85 85", + "crystal_text_llm": "6.9 6.9 6.9\n85 85 85\nN\n0.06 0.55 0.22\nN\n0.45 0.78 0.94\nN\n0.22 0.06 0.55\nN\n0.46 0.46 0.46\nN\n0.05 0.56 0.72\nN\n0.28 0.95 0.44\nN\n0.78 0.94 0.45\nN\n0.54 0.54 0.54\nN\n0.95 0.44 0.28\nN\n0.04 0.04 0.04\nN\n0.94 0.45 0.78\nN\n0.96 0.96 0.96\nN\n0.55 0.22 0.06\nN\n0.44 0.28 0.95\nN\n0.72 0.05 0.56\nN\n0.56 0.72 0.05", + "slices": "N N N N N N N N N N N N N N N N 0 8 - o o 1 15 o o + 2 5 o - o 3 7 o o o 4 10 - o o 6 14 o + o 9 11 - - - 12 13 o o - " + }, + { + "local_env": "I2_13\nN (4a) [N]N([N])[N]", + "composition": "N4", + "cif_symmetrized": "data_N2\n_symmetry_space_group_name_H-M I2_13\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 199\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 55.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z, -x, -y+1/2'\n 7 '-z+1/2, x, -y'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y+1/2, z, -x'\n 11 '-y, -z+1/2, x'\n 12 'y+1/2, -z+1/2, -x'\n 13 'x+1/2, y+1/2, z+1/2'\n 14 '-x+1/2, -y, z+1/2'\n 15 'x+1/2, -y+1/2, -z'\n 16 '-x+1/2, y, -z'\n 17 'z+1/2, x+1/2, y+1/2'\n 18 'z+1/2, -x+1/2, -y'\n 19 '-z, x+1/2, -y+1/2'\n 20 '-z, -x+1/2, y'\n 21 'y+1/2, z+1/2, x+1/2'\n 22 '-y, z+1/2, -x+1/2'\n 23 '-y+1/2, -z, x+1/2'\n 24 'y, -z, -x+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 8 0.16 0.16 0.16 1.0\n", + "cif_p1": "data_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 3.29\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N4\n_cell_volume 27.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.33 0.83 0.33 1.0\n N N1 1 0.5 0.5 0.17 1.0\n N N2 1 0.0 0.67 0.5 1.0\n N N3 1 0.17 0.0 0.0 1.0\n", + "zmatrix": "N\nN 1 1.4\nN 1 1.4 2 114\nN 2 1.4 1 114 3 27", + "mbid": "mb-log-kvrh-06634", + "atom_sequences": "N N N N", + "atom_sequences_plusplus": "N N N N 3.29 3.29 3.29 109 109 109", + "crystal_text_llm": "3.3 3.3 3.3\n109 109 109\nN\n0.33 0.83 0.33\nN\n0.50 0.50 0.17\nN\n0.00 0.67 0.50\nN\n0.17 0.00 0.00", + "slices": "N N N N 0 2 o o o 0 3 o + o 0 1 o o o 1 3 o o o 1 2 + o o 2 3 o + + " + }, + { + "local_env": "P6_422\nNb (3c) [Si]1[Si][Nb]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6i) [Si]12[Nb@]34[Nb]562[Nb]271[Si]1[Nb]894[Si]3[Nb@@]39[Si]2[Si]5718[Si]63", + "composition": "Nb3Si6", + "cif_symmetrized": "data_NbSi2\n_symmetry_space_group_name_H-M P6_422\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 181\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+2/3'\n 3 '-y, x-y, z+1/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+2/3'\n 6 'y, -x+y, z+1/3'\n 7 '-y, -x, -z+1/3'\n 8 '-x, -x+y, -z+2/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+1/3'\n 11 'x, x-y, -z+2/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.5 0.33 1.0\n Si Si1 6 0.16 0.32 0.0 1.0\n", + "cif_p1": "data_NbSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb6 1 0.0 0.5 0.33 1.0\n Nb Nb7 1 0.5 0.5 0.67 1.0\n Nb Nb8 1 0.5 0.0 0.0 1.0\n Si Si0 1 0.84 0.68 0.0 1.0\n Si Si1 1 0.16 0.84 0.67 1.0\n Si Si2 1 0.68 0.84 0.33 1.0\n Si Si3 1 0.16 0.32 0.0 1.0\n Si Si4 1 0.84 0.16 0.67 1.0\n Si Si5 1 0.32 0.16 0.33 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nNb 1 4.7 2 76\nSi 3 2.8 1 64 2 -83\nSi 1 2.6 2 56 4 -129\nSi 4 2.6 2 27 1 68\nSi 1 2.6 3 29 4 77\nSi 2 2.8 6 105 3 49\nSi 7 2.6 3 59 2 -16", + "mbid": "mb-log-kvrh-06635", + "atom_sequences": "Nb Nb Nb Si Si Si Si Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Si Si Si Si Si Si 4.82 4.82 6.62 90 90 120", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 119\nNb\n0.00 0.50 0.33\nNb\n0.50 0.50 0.67\nNb\n0.50 0.00 0.00\nSi\n0.84 0.68 0.00\nSi\n0.16 0.84 0.67\nSi\n0.68 0.84 0.33\nSi\n0.16 0.32 0.00\nSi\n0.84 0.16 0.67\nSi\n0.32 0.16 0.33", + "slices": "Nb Nb Nb Si Si Si Si Si Si 0 8 - o o 0 8 o + o 0 8 o o o 0 3 - o o 0 4 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 6 o o o 0 7 - o o 1 8 o o o 1 6 o o + 1 4 o - o 1 4 o o o 1 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 5 o o o 1 3 o o + 2 4 o - - 2 6 o - o 2 6 o o o 2 6 + o o 2 3 - - o 2 3 o - o 2 3 o o o 2 8 o o o 2 5 o - o 2 7 o o - 3 6 o o o 3 6 + + o 3 6 + o o 3 5 o o o 3 4 + o - 4 7 - + o 4 7 - o o 4 7 o + o 4 8 o + o 5 8 o o o 5 8 o + o 5 8 + + o 5 7 o + o 6 7 - o - 6 8 o o o " + }, + { + "local_env": "P-6m2\nGa (2g) [Ga][Ga]([Se])[Se].[Se]\nSe (2h) [Ga][Se][Ga].[Ga]\nGa (2i) [Ga][Ga]([Se])[Se].[Se]\nSe (2i) [Ga][Se][Ga].[Ga]", + "composition": "Ga4Se4", + "cif_symmetrized": "data_GaSe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 17.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural GaSe\n_chemical_formula_sum 'Ga4 Se4'\n_cell_volume 224.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.07 1.0\n Ga Ga1 2 0.67 0.33 0.43 1.0\n Se Se2 2 0.33 0.67 0.64 1.0\n Se Se3 2 0.67 0.33 0.86 1.0\n", + "cif_p1": "data_GaSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 17.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSe\n_chemical_formula_sum 'Ga4 Se4'\n_cell_volume 224.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.07 1.0\n Ga Ga1 1 0.0 0.0 0.93 1.0\n Ga Ga2 1 0.67 0.33 0.43 1.0\n Ga Ga3 1 0.67 0.33 0.57 1.0\n Se Se4 1 0.67 0.33 0.86 1.0\n Se Se5 1 0.67 0.33 0.14 1.0\n Se Se6 1 0.33 0.67 0.64 1.0\n Se Se7 1 0.33 0.67 0.36 1.0\n", + "zmatrix": "Ga\nGa 1 15.3\nGa 1 6.8 2 19\nGa 3 2.5 2 14 1 180\nSe 2 2.5 4 43 3 180\nSe 1 2.5 3 43 4 180\nSe 4 2.5 3 118 5 0\nSe 3 2.5 4 118 6 0", + "mbid": "mb-log-kvrh-06640", + "atom_sequences": "Ga Ga Ga Ga Se Se Se Se", + "atom_sequences_plusplus": "Ga Ga Ga Ga Se Se Se Se 3.82 3.82 17.8 90 90 120", + "crystal_text_llm": "3.8 3.8 17.8\n90 90 120\nGa\n0.00 0.00 0.07\nGa\n0.00 0.00 0.93\nGa\n0.67 0.33 0.43\nGa\n0.67 0.33 0.57\nSe\n0.67 0.33 0.86\nSe\n0.67 0.33 0.14\nSe\n0.33 0.67 0.64\nSe\n0.33 0.67 0.36", + "slices": "Ga Ga Ga Ga Se Se Se Se 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 7 o o o 2 7 o - o 2 7 + o o 2 3 o o o 3 6 o o o 3 6 o - o 3 6 + o o " + }, + { + "local_env": "P6_3mc\nSi (2a) [C][Si]([C])([C])[C]\nC (2a) [Si]C([Si])([Si])[Si]\nSi (2b) [C][Si]([C])([C])[C]\nC (2b) [Si]C([Si])([Si])[Si]", + "composition": "C4Si4", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 10.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si4 C4'\n_cell_volume 83.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.0 0.0 0.19 1.0\n Si Si1 2 0.33 0.67 0.44 1.0\n C C2 2 0.0 0.0 0.0 1.0\n C C3 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 10.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si4 C4'\n_cell_volume 83.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si4 1 0.67 0.33 0.94 1.0\n Si Si5 1 0.33 0.67 0.44 1.0\n Si Si6 1 0.0 0.0 0.69 1.0\n Si Si7 1 0.0 0.0 0.19 1.0\n C C0 1 0.67 0.33 0.75 1.0\n C C1 1 0.33 0.67 0.25 1.0\n C C2 1 0.0 0.0 0.5 1.0\n C C3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSi 1 5.4\nSi 1 3.1 2 30\nSi 2 3.1 3 110 1 145\nC 3 1.9 1 35 2 35\nC 4 1.9 2 35 3 180\nC 2 1.9 3 35 5 125\nC 4 1.9 6 109 2 180", + "mbid": "mb-log-kvrh-06643", + "atom_sequences": "Si Si Si Si C C C C", + "atom_sequences_plusplus": "Si Si Si Si C C C C 3.09 3.09 10.13 90 90 120", + "crystal_text_llm": "3.1 3.1 10.1\n90 90 119\nSi\n0.67 0.33 0.94\nSi\n0.33 0.67 0.44\nSi\n0.00 0.00 0.69\nSi\n0.00 0.00 0.19\nC\n0.67 0.33 0.75\nC\n0.33 0.67 0.25\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00", + "slices": "Si Si Si Si C C C C 0 7 o o + 0 7 + o + 0 7 + + + 0 4 o o o 1 6 o + o 1 6 o o o 1 6 + + o 1 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 2 6 o o o 3 5 - - o 3 5 o - o 3 5 o o o 3 7 o o o " + }, + { + "local_env": "I4/mmm\nRh (1a) [Pt@@]123[Pt@]45[Pt]672[Pt@]28[Pt]9%105[Pt@]54[Pt@]41[Pt]1%113[Pt@]62[Pt]23%11[Pt]654[Rh]7912[Pt]8%1036\nPt (1b) [Pt@@]123[Pt@]45[Rh]672[Pt@]28[Rh]9%105[Pt@@]54[Pt@@]41[Rh]1%113[Pt@]62[Pt]23%11[Rh]654[Pt]7912[Pt]8%1036\nPt (2d) [Pt]1234[Pt@@]56[Rh@]71[Pt@]18[Rh@]95[Pt]5%106[Rh]6%113[Pt@]32[Pt]271[Pt]1456[Pt]4%10%11[Rh@]32[Pt]8914", + "composition": "Pt3Rh", + "cif_symmetrized": "data_Pt3Rh\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt6 Rh2'\n_cell_volume 123.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 4 0.0 0.5 0.25 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n Pt Pt2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Pt3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 131.91\n_cell_angle_beta 131.91\n_cell_angle_gamma 70.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.75 0.25 0.5 1.0\n Pt Pt1 1 0.25 0.75 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pt\nPt 1 2.8\nPt 1 2.8 2 60\nRh 1 2.8 2 60 3 -110", + "mbid": "mb-log-kvrh-06649", + "atom_sequences": "Pt Pt Pt Rh", + "atom_sequences_plusplus": "Pt Pt Pt Rh 4.84 4.84 4.84 131 131 70", + "crystal_text_llm": "4.8 4.8 4.8\n131 131 70\nPt\n0.75 0.25 0.50\nPt\n0.25 0.75 0.50\nPt\n0.50 0.50 0.00\nRh\n0.00 0.00 0.00", + "slices": "Pt Pt Pt Rh 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": null, + "composition": "Mo3Se6", + "cif_symmetrized": "data_MoSe2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 33.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural MoSe2\n_chemical_formula_sum 'Mo3 Se6'\n_cell_volume 318.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.33 0.67 0.77 1.0\n Mo Mo1 1 0.67 0.33 0.0 1.0\n Se Se2 2 0.33 0.67 0.05 1.0\n Se Se3 2 0.67 0.33 0.28 1.0\n Se Se4 2 0.67 0.33 0.82 1.0\n", + "cif_p1": "data_MoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 33.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoSe2\n_chemical_formula_sum 'Mo3 Se6'\n_cell_volume 318.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.35 1.0\n Mo Mo1 1 0.33 0.67 0.12 1.0\n Mo Mo2 1 0.33 0.67 0.58 1.0\n Se Se3 1 0.33 0.67 0.4 1.0\n Se Se4 1 0.67 0.33 0.17 1.0\n Se Se5 1 0.67 0.33 0.63 1.0\n Se Se6 1 0.33 0.67 0.3 1.0\n Se Se7 1 0.67 0.33 0.07 1.0\n Se Se8 1 0.67 0.33 0.53 1.0\n", + "zmatrix": "Mo\nMo 1 8.0\nMo 1 8.0 2 152\nSe 1 2.5 3 35 2 0\nSe 2 2.5 1 35 4 -180\nSe 3 2.5 4 131 1 0\nSe 1 2.5 4 82 5 0\nSe 2 2.5 5 82 7 -180\nSe 3 2.5 6 82 4 0", + "mbid": "mb-log-kvrh-06654", + "atom_sequences": "Mo Mo Mo Se Se Se Se Se Se", + "atom_sequences_plusplus": "Mo Mo Mo Se Se Se Se Se Se 3.33 3.33 33.18 90 90 120", + "crystal_text_llm": "3.3 3.3 33.2\n90 90 120\nMo\n0.67 0.33 0.35\nMo\n0.33 0.67 0.12\nMo\n0.33 0.67 0.58\nSe\n0.33 0.67 0.40\nSe\n0.67 0.33 0.17\nSe\n0.67 0.33 0.63\nSe\n0.33 0.67 0.30\nSe\n0.67 0.33 0.07\nSe\n0.67 0.33 0.53", + "slices": "Mo Mo Mo Se Se Se Se Se Se 0 6 o o o 0 6 o - o 0 6 + o o 0 3 o o o 0 3 o - o 0 3 + o o 1 7 - o o 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o + o 1 4 o o o 2 8 - o o 2 8 o + o 2 8 o o o 2 5 - o o 2 5 o + o 2 5 o o o " + }, + { + "local_env": "P3m1\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]", + "composition": "C10Si10", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 25.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si10 C10'\n_cell_volume 209.91\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.3 1.0\n Si Si1 1 0.0 0.0 0.7 1.0\n Si Si2 1 0.0 0.0 1.0 1.0\n Si Si3 1 0.33 0.67 0.1 1.0\n Si Si4 1 0.33 0.67 0.5 1.0\n Si Si5 1 0.33 0.67 0.9 1.0\n Si Si6 1 0.67 0.33 0.2 1.0\n Si Si7 1 0.67 0.33 0.4 1.0\n Si Si8 1 0.67 0.33 0.6 1.0\n Si Si9 1 0.67 0.33 0.8 1.0\n C C10 1 0.0 0.0 0.08 1.0\n C C11 1 0.0 0.0 0.38 1.0\n C C12 1 0.0 0.0 0.78 1.0\n C C13 1 0.33 0.67 0.17 1.0\n C C14 1 0.33 0.67 0.58 1.0\n C C15 1 0.33 0.67 0.97 1.0\n C C16 1 0.67 0.33 0.27 1.0\n C C17 1 0.67 0.33 0.47 1.0\n C C18 1 0.67 0.33 0.67 1.0\n C C19 1 0.67 0.33 0.88 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 25.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si10 C10'\n_cell_volume 209.91\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.2 1.0\n Si Si1 1 0.67 0.33 0.4 1.0\n Si Si2 1 0.0 0.0 0.3 1.0\n Si Si3 1 0.67 0.33 0.6 1.0\n Si Si4 1 0.0 0.0 1.0 1.0\n Si Si5 1 0.0 0.0 0.7 1.0\n Si Si6 1 0.33 0.67 0.9 1.0\n Si Si7 1 0.67 0.33 0.8 1.0\n Si Si8 1 0.33 0.67 0.1 1.0\n Si Si9 1 0.33 0.67 0.5 1.0\n C C10 1 0.0 0.0 0.78 1.0\n C C11 1 0.0 0.0 0.08 1.0\n C C12 1 0.67 0.33 0.67 1.0\n C C13 1 0.67 0.33 0.27 1.0\n C C14 1 0.33 0.67 0.17 1.0\n C C15 1 0.33 0.67 0.58 1.0\n C C16 1 0.67 0.33 0.47 1.0\n C C17 1 0.33 0.67 0.97 1.0\n C C18 1 0.0 0.0 0.38 1.0\n C C19 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 2 3.1 1 35\nSi 2 5.1 3 145 1 180\nSi 4 10.3 2 170 3 0\nSi 4 3.1 5 25 2 0\nSi 5 3.1 6 35 4 60\nSi 7 3.1 6 30 4 -47\nSi 1 3.1 3 120 2 -145\nSi 4 3.1 2 35 3 -60\nC 8 1.9 6 35 7 35\nC 9 1.9 1 90 3 -90\nC 6 1.9 4 35 11 0\nC 3 1.9 1 35 2 0\nC 1 1.9 9 35 12 -125\nC 4 1.9 10 35 13 0\nC 10 1.9 2 35 16 0\nC 5 1.9 7 35 8 145\nC 2 1.9 3 35 17 0\nC 7 1.9 8 35 11 125", + "mbid": "mb-log-kvrh-06659", + "atom_sequences": "Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C 3.09 3.09 25.31 90 90 120", + "crystal_text_llm": "3.1 3.1 25.3\n90 90 120\nSi\n0.67 0.33 0.20\nSi\n0.67 0.33 0.40\nSi\n0.00 0.00 0.30\nSi\n0.67 0.33 0.60\nSi\n0.00 0.00 1.00\nSi\n0.00 0.00 0.70\nSi\n0.33 0.67 0.90\nSi\n0.67 0.33 0.80\nSi\n0.33 0.67 0.10\nSi\n0.33 0.67 0.50\nC\n0.00 0.00 0.78\nC\n0.00 0.00 0.08\nC\n0.67 0.33 0.67\nC\n0.67 0.33 0.27\nC\n0.33 0.67 0.17\nC\n0.33 0.67 0.58\nC\n0.67 0.33 0.47\nC\n0.33 0.67 0.97\nC\n0.00 0.00 0.38\nC\n0.67 0.33 0.88", + "slices": "Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C 0 14 o o o 0 14 o - o 0 14 + o o 0 13 o o o 1 18 o o o 1 18 + o o 1 18 + + o 1 16 o o o 2 13 - o o 2 13 - - o 2 13 o o o 2 18 o o o 3 15 o o o 3 15 o - o 3 15 + o o 3 12 o o o 4 17 - - o 4 17 o - o 4 17 o o o 4 11 o o + 5 12 - o o 5 12 - - o 5 12 o o o 5 10 o o o 6 19 - o o 6 19 o o o 6 19 o + o 6 17 o o o 7 10 o o o 7 10 + o o 7 10 + + o 7 19 o o o 8 11 o + o 8 11 o o o 8 11 + + o 8 14 o o o 9 16 - o o 9 16 o o o 9 16 o + o 9 15 o o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]\nAg (2c) [O][Ag][O]\nO (4f) [Fe]O[Fe].[Fe].[Ag]", + "composition": "Ag2Fe2O4", + "cif_symmetrized": "data_FeAgO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 12.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural FeAgO2\n_chemical_formula_sum 'Fe2 Ag2 O4'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_FeAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 12.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAgO2\n_chemical_formula_sum 'Fe2 Ag2 O4'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.0 0.0 0.5 1.0\n Fe Fe5 1 0.0 0.0 0.0 1.0\n Ag Ag6 1 0.67 0.33 0.75 1.0\n Ag Ag7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.67 0.33 0.58 1.0\n O O3 1 0.33 0.67 0.08 1.0\n", + "zmatrix": "Fe\nFe 1 6.3\nAg 1 3.6 2 151\nAg 2 3.6 1 29 3 -60\nO 1 2.1 4 30 3 34\nO 3 2.1 1 151 5 130\nO 1 2.1 3 30 5 50\nO 2 2.1 4 30 5 180", + "mbid": "mb-log-kvrh-06673", + "atom_sequences": "Fe Fe Ag Ag O O O O", + "atom_sequences_plusplus": "Fe Fe Ag Ag O O O O 3.08 3.08 12.58 90 90 120", + "crystal_text_llm": "3.1 3.1 12.6\n90 90 119\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nAg\n0.67 0.33 0.75\nAg\n0.33 0.67 0.25\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.67 0.33 0.58\nO\n0.33 0.67 0.08", + "slices": "Fe Fe Ag Ag O O O O 0 4 - - o 0 4 o - o 0 4 o o o 0 6 - o o 0 6 - - o 0 6 o o o 1 7 - - o 1 7 o - o 1 7 o o o 1 5 - o - 1 5 - - - 1 5 o o - 2 6 o o o 2 5 o o o 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P3m1\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nSi (1b) [C][Si]([C])([C])[C]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nC (1b) [Si]C([Si])([Si])[Si]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]", + "composition": "C14Si14", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 35.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si14 C14'\n_cell_volume 293.83\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.21 1.0\n Si Si1 1 0.0 0.0 0.36 1.0\n Si Si2 1 0.0 0.0 0.64 1.0\n Si Si3 1 0.0 0.0 0.79 1.0\n Si Si4 1 0.0 0.0 1.0 1.0\n Si Si5 1 0.33 0.67 0.07 1.0\n Si Si6 1 0.33 0.67 0.29 1.0\n Si Si7 1 0.33 0.67 0.5 1.0\n Si Si8 1 0.33 0.67 0.71 1.0\n Si Si9 1 0.33 0.67 0.93 1.0\n Si Si10 1 0.67 0.33 0.14 1.0\n Si Si11 1 0.67 0.33 0.43 1.0\n Si Si12 1 0.67 0.33 0.57 1.0\n Si Si13 1 0.67 0.33 0.86 1.0\n C C14 1 0.0 0.0 0.05 1.0\n C C15 1 0.0 0.0 0.27 1.0\n C C16 1 0.0 0.0 0.41 1.0\n C C17 1 0.0 0.0 0.7 1.0\n C C18 1 0.0 0.0 0.84 1.0\n C C19 1 0.33 0.67 0.13 1.0\n C C20 1 0.33 0.67 0.34 1.0\n C C21 1 0.33 0.67 0.55 1.0\n C C22 1 0.33 0.67 0.77 1.0\n C C23 1 0.33 0.67 0.98 1.0\n C C24 1 0.67 0.33 0.2 1.0\n C C25 1 0.67 0.33 0.48 1.0\n C C26 1 0.67 0.33 0.63 1.0\n C C27 1 0.67 0.33 0.91 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 35.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si14 C14'\n_cell_volume 293.83\n_cell_formula_units_Z 14\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.14 1.0\n Si Si1 1 0.0 0.0 0.64 1.0\n Si Si2 1 0.0 0.0 0.21 1.0\n Si Si3 1 0.33 0.67 0.07 1.0\n Si Si4 1 0.67 0.33 0.86 1.0\n Si Si5 1 0.67 0.33 0.57 1.0\n Si Si6 1 0.0 0.0 0.79 1.0\n Si Si7 1 0.0 0.0 0.36 1.0\n Si Si8 1 0.0 0.0 1.0 1.0\n Si Si9 1 0.67 0.33 0.43 1.0\n Si Si10 1 0.33 0.67 0.93 1.0\n Si Si11 1 0.33 0.67 0.29 1.0\n Si Si12 1 0.33 0.67 0.5 1.0\n Si Si13 1 0.33 0.67 0.71 1.0\n C C14 1 0.67 0.33 0.2 1.0\n C C15 1 0.33 0.67 0.34 1.0\n C C16 1 0.67 0.33 0.91 1.0\n C C17 1 0.0 0.0 0.84 1.0\n C C18 1 0.0 0.0 0.41 1.0\n C C19 1 0.33 0.67 0.55 1.0\n C C20 1 0.0 0.0 0.27 1.0\n C C21 1 0.33 0.67 0.77 1.0\n C C22 1 0.33 0.67 0.98 1.0\n C C23 1 0.0 0.0 0.7 1.0\n C C24 1 0.0 0.0 0.05 1.0\n C C25 1 0.67 0.33 0.48 1.0\n C C26 1 0.67 0.33 0.63 1.0\n C C27 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Si\nSi 1 17.8\nSi 1 3.1 2 29\nSi 1 3.1 3 120 2 -145\nSi 2 7.8 3 167 1 0\nSi 2 3.1 5 131 3 0\nSi 5 3.1 2 22 6 180\nSi 3 5.1 6 8 1 180\nSi 5 5.4 7 125 2 180\nSi 8 3.1 6 22 2 180\nSi 5 3.1 9 30 7 90\nSi 8 3.1 3 35 10 60\nSi 6 3.1 10 35 2 -60\nSi 7 3.1 2 35 6 60\nC 3 1.9 1 35 12 -35\nC 8 1.9 12 35 10 35\nC 11 1.9 5 35 9 35\nC 5 1.9 7 35 17 0\nC 10 1.9 8 35 16 125\nC 6 1.9 13 35 2 -35\nC 12 1.9 3 35 15 -125\nC 7 1.9 14 35 18 0\nC 9 1.9 11 35 17 125\nC 14 1.9 2 35 22 0\nC 4 1.9 1 90 15 -125\nC 13 1.9 10 35 19 125\nC 2 1.9 6 35 20 -125\nC 1 1.9 4 35 25 -125", + "mbid": "mb-log-kvrh-06674", + "atom_sequences": "Si Si Si Si Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C C C C C 3.09 3.09 35.42 90 90 120", + "crystal_text_llm": "3.1 3.1 35.4\n90 90 120\nSi\n0.67 0.33 0.14\nSi\n0.00 0.00 0.64\nSi\n0.00 0.00 0.21\nSi\n0.33 0.67 0.07\nSi\n0.67 0.33 0.86\nSi\n0.67 0.33 0.57\nSi\n0.00 0.00 0.79\nSi\n0.00 0.00 0.36\nSi\n0.00 0.00 1.00\nSi\n0.67 0.33 0.43\nSi\n0.33 0.67 0.93\nSi\n0.33 0.67 0.29\nSi\n0.33 0.67 0.50\nSi\n0.33 0.67 0.71\nC\n0.67 0.33 0.20\nC\n0.33 0.67 0.34\nC\n0.67 0.33 0.91\nC\n0.00 0.00 0.84\nC\n0.00 0.00 0.41\nC\n0.33 0.67 0.55\nC\n0.00 0.00 0.27\nC\n0.33 0.67 0.77\nC\n0.33 0.67 0.98\nC\n0.00 0.00 0.70\nC\n0.00 0.00 0.05\nC\n0.67 0.33 0.48\nC\n0.67 0.33 0.63\nC\n0.33 0.67 0.13", + "slices": "Si Si Si Si Si Si Si Si Si Si Si Si Si Si C C C C C C C C C C C C C C 0 27 o o o 0 27 o - o 0 27 + o o 0 14 o o o 1 26 - o o 1 26 - - o 1 26 o o o 1 23 o o o 2 14 - o o 2 14 - - o 2 14 o o o 2 20 o o o 3 24 o + o 3 24 o o o 3 24 + + o 3 27 o o o 4 17 o o o 4 17 + o o 4 17 + + o 4 16 o o o 5 19 o o o 5 19 o - o 5 19 + o o 5 26 o o o 6 21 - - o 6 21 o - o 6 21 o o o 6 17 o o o 7 15 - - o 7 15 o - o 7 15 o o o 7 18 o o o 8 22 - - o 8 22 o - o 8 22 o o o 8 24 o o + 9 18 o o o 9 18 + o o 9 18 + + o 9 25 o o o 10 16 - o o 10 16 o o o 10 16 o + o 10 22 o o o 11 20 o + o 11 20 o o o 11 20 + + o 11 15 o o o 12 25 - o o 12 25 o o o 12 25 o + o 12 19 o o o 13 23 o + o 13 23 o o o 13 23 + + o 13 21 o o o " + }, + { + "local_env": "R3m\nNb (1a) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (1a) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (1a) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "NbSe2", + "cif_symmetrized": "data_NbSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 20.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb3 Se6'\n_cell_volume 220.67\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.0 0.67 1.0\n Se Se1 3 0.0 0.0 0.25 1.0\n Se Se2 3 0.0 0.0 0.41 1.0\n", + "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.25\n_cell_length_b 7.25\n_cell_length_c 7.25\n_cell_angle_alpha 27.85\n_cell_angle_beta 27.85\n_cell_angle_gamma 27.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb1 Se2'\n_cell_volume 73.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.33 0.33 0.33 1.0\n Se Se0 1 0.59 0.59 0.59 1.0\n Se Se1 1 0.75 0.75 0.75 1.0\n", + "zmatrix": "Nb\nSe 1 5.3\nSe 2 3.4 1 180", + "mbid": "mb-log-kvrh-06680", + "atom_sequences": "Nb Se Se", + "atom_sequences_plusplus": "Nb Se Se 7.25 7.25 7.25 27 27 27", + "crystal_text_llm": "7.3 7.3 7.3\n27 27 27\nNb\n0.33 0.33 0.33\nSe\n0.59 0.59 0.59\nSe\n0.75 0.75 0.75", + "slices": "Nb Se Se 0 1 o - o 0 1 - o o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - " + }, + { + "local_env": "P4/nmm\nW (2c) [O][W]([O])([O])([O])([O])[O]\nO (2c) [W]O[W]\nO (4d) [W]O[W]", + "composition": "O6W2", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W2 O6'\n_cell_volume 115.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 2 0.0 0.5 0.04 1.0\n O O1 4 0.25 0.25 0.0 1.0\n O O2 2 0.0 0.5 0.51 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W2 O6'\n_cell_volume 115.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.96 0.25 0.25 1.0\n W W1 1 0.04 0.75 0.75 1.0\n O O2 1 0.49 0.25 0.25 1.0\n O O3 1 0.51 0.75 0.75 1.0\n O O4 1 1.0 0.0 0.5 1.0\n O O5 1 1.0 0.0 0.0 1.0\n O O6 1 1.0 0.5 0.0 1.0\n O O7 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "W\nW 1 5.3\nO 1 1.8 2 47\nO 2 1.8 3 65 1 0\nO 1 1.9 3 94 4 90\nO 1 1.9 5 90 3 -94\nO 1 1.9 6 90 3 -94\nO 1 1.9 4 29 5 -86", + "mbid": "mb-log-kvrh-06682", + "atom_sequences": "W W O O O O O O", + "atom_sequences_plusplus": "W W O O O O O O 3.91 5.44 5.44 90 90 90", + "crystal_text_llm": "3.9 5.4 5.4\n90 90 90\nW\n0.96 0.25 0.25\nW\n0.04 0.75 0.75\nO\n0.49 0.25 0.25\nO\n0.51 0.75 0.75\nO\n1.00 0.00 0.50\nO\n1.00 0.00 0.00\nO\n1.00 0.50 0.00\nO\n1.00 0.50 0.50", + "slices": "W W O O O O O O 0 2 o o o 0 2 + o o 0 5 o o o 0 4 o o o 0 6 o o o 0 7 o o o 1 7 - o o 1 6 - o + 1 4 - + o 1 5 - + + 1 3 - o o 1 3 o o o " + }, + { + "local_env": "P-3m1\nZn (2c) [Si][Zn]([Si])[Si].[Li][Li].[Li][Li].[Li][Li]\nZn (2c) [Si][Zn]([Si])[Si].[Li][Li].[Li][Li].[Li][Li]\nSi (2d) [Li][Si]([Zn])([Zn])([Zn])[Li].[Li][Li].[Li][Li].[Li][Li]\nSi (2d) [Li][Si]([Zn])([Zn])([Zn])[Li].[Li][Li].[Li][Li].[Li][Li]\nLi (2d) [Li][Si]1=[Zn][Si](=[Zn][Si](=[Zn]1)[Li])[Li].[Li][Li].[Si]\nLi (2d) [Li][Si]1=[Zn][Si](=[Zn][Si](=[Zn]1)[Li])[Li].[Li][Li].[Si]\nLi (2d) [Li][Si]1[Zn][Si]([Li])[Zn][Si]([Zn]1)([Li])[Li].[Li][Si]\nLi (2d) [Li][Si]1[Zn][Si]([Li])[Zn][Si]([Zn]1)([Li])[Li].[Li][Si]", + "composition": "Li8Si4Zn4", + "cif_symmetrized": "data_Li2ZnSi\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 16.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2ZnSi\n_chemical_formula_sum 'Li8 Zn4 Si4'\n_cell_volume 253.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.04 1.0\n Li Li1 2 0.33 0.67 0.21 1.0\n Li Li2 2 0.33 0.67 0.54 1.0\n Li Li3 2 0.33 0.67 0.71 1.0\n Zn Zn4 2 0.0 0.0 0.13 1.0\n Zn Zn5 2 0.0 0.0 0.38 1.0\n Si Si6 2 0.33 0.67 0.87 1.0\n Si Si7 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_Li2ZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 16.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2ZnSi\n_chemical_formula_sum 'Li8 Zn4 Si4'\n_cell_volume 253.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.79 1.0\n Li Li1 1 0.33 0.67 0.21 1.0\n Li Li2 1 0.67 0.33 0.46 1.0\n Li Li3 1 0.67 0.33 0.29 1.0\n Li Li4 1 0.33 0.67 0.04 1.0\n Li Li5 1 0.67 0.33 0.96 1.0\n Li Li6 1 0.33 0.67 0.71 1.0\n Li Li7 1 0.33 0.67 0.54 1.0\n Zn Zn8 1 0.0 0.0 0.87 1.0\n Zn Zn9 1 0.0 0.0 0.38 1.0\n Zn Zn10 1 0.0 0.0 0.62 1.0\n Zn Zn11 1 0.0 0.0 0.13 1.0\n Si Si12 1 0.33 0.67 0.87 1.0\n Si Si13 1 0.67 0.33 0.62 1.0\n Si Si14 1 0.33 0.67 0.38 1.0\n Si Si15 1 0.67 0.33 0.13 1.0\n", + "zmatrix": "Li\nLi 1 9.8\nLi 2 4.8 1 16\nLi 3 2.7 2 31 1 -180\nLi 2 2.7 4 119 3 180\nLi 1 2.7 3 180 4 0\nLi 1 2.8 3 61 6 0\nLi 7 2.7 3 31 4 0\nZn 1 2.8 6 62 7 -60\nZn 3 2.8 4 62 8 60\nZn 8 2.8 7 62 3 60\nZn 2 2.8 5 62 4 -60\nSi 9 2.4 7 49 6 49\nSi 11 2.4 3 49 1 0\nSi 10 2.4 8 49 2 0\nSi 12 2.4 4 49 5 49", + "mbid": "mb-log-kvrh-06688", + "atom_sequences": "Li Li Li Li Li Li Li Li Zn Zn Zn Zn Si Si Si Si", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Zn Zn Zn Zn Si Si Si Si 4.23 4.23 16.4 90 90 120", + "crystal_text_llm": "4.2 4.2 16.4\n90 90 119\nLi\n0.67 0.33 0.79\nLi\n0.33 0.67 0.21\nLi\n0.67 0.33 0.46\nLi\n0.67 0.33 0.29\nLi\n0.33 0.67 0.04\nLi\n0.67 0.33 0.96\nLi\n0.33 0.67 0.71\nLi\n0.33 0.67 0.54\nZn\n0.00 0.00 0.87\nZn\n0.00 0.00 0.38\nZn\n0.00 0.00 0.62\nZn\n0.00 0.00 0.13\nSi\n0.33 0.67 0.87\nSi\n0.67 0.33 0.62\nSi\n0.33 0.67 0.38\nSi\n0.67 0.33 0.13", + "slices": "Li Li Li Li Si Si Zn Zn 0 1 o o o 0 1 o + o 0 1 - o o 0 6 + + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 4 - o o 0 5 o o o 0 2 o o o 1 7 + o o 1 7 + + o 1 7 o o o 1 5 + o o 1 5 o - o 1 5 o o o 1 3 o o o 1 4 o o o 2 6 + + o 2 6 o o o 2 6 o + o 2 4 o o o 2 4 o + o 2 4 - o o 2 3 o o - 2 3 o + - 2 3 - o - 2 5 o o - 3 7 + o o 3 7 + + o 3 7 o o o 3 5 + o o 3 5 o - o 3 5 o o o 3 4 o o + 4 6 + o o 4 6 + + o 4 6 o o o 5 7 + + o 5 7 o o o 5 7 o + o " + }, + { + "local_env": "P4_2/mmc\nTi (4c) [TiH4]\nH (4e) [Ti][Ti].[TiH].[TiH2]", + "composition": "H4Ti4", + "cif_symmetrized": "data_TiH\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural TiH\n_chemical_formula_sum 'Ti2 H2'\n_cell_volume 39.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.0 1.0\n H H1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_TiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiH\n_chemical_formula_sum 'Ti4 H4'\n_cell_volume 79.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.75 1.0\n Ti Ti1 1 0.25 0.75 0.75 1.0\n Ti Ti2 1 0.25 0.25 0.25 1.0\n Ti Ti3 1 0.75 0.75 0.25 1.0\n H H4 1 0.5 0.5 0.5 1.0\n H H5 1 0.0 0.0 0.0 1.0\n H H6 1 0.5 0.5 0.0 1.0\n H H7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 1 3.1 2 62\nTi 3 2.9 1 62 2 73\nH 1 1.9 4 34 2 37\nH 3 1.9 5 180 4 0\nH 4 1.9 3 38 5 180\nH 3 1.9 6 76 5 -90", + "mbid": "mb-log-kvrh-06692", + "atom_sequences": "Ti Ti Ti Ti H H H H", + "atom_sequences_plusplus": "Ti Ti Ti Ti H H H H 4.17 4.17 4.6 90 90 90", + "crystal_text_llm": "4.2 4.2 4.6\n90 90 90\nTi\n0.75 0.25 0.75\nTi\n0.25 0.75 0.75\nTi\n0.25 0.25 0.25\nTi\n0.75 0.75 0.25\nH\n0.50 0.50 0.50\nH\n0.00 0.00 0.00\nH\n0.50 0.50 0.00\nH\n0.00 0.00 0.50", + "slices": "H H Ti Ti 0 3 o o o 0 3 - o o 0 2 - o o 0 2 - - o 1 3 o o - 1 3 - o - 1 2 - o o 1 2 - - o " + }, + { + "local_env": "P2_1/c\nAu (2c) Cl[Au](Cl)(Cl)Cl\nAu (2d) Cl[Au](Cl)(Cl)Cl\nCl (4e) Cl[Au]\nCl (4e) Cl[Au]\nCl (4e) Cl[Au]\nCl (4e) Cl[Au]Cl.[K]\nK (4e) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Au4Cl16K4", + "cif_symmetrized": "data_KAuCl4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 9.1\n_cell_length_b 6.55\n_cell_length_c 12.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural KAuCl4\n_chemical_formula_sum 'K4 Au4 Cl16'\n_cell_volume 741.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.21 0.05 0.18 1.0\n Au Au1 2 0.0 0.0 0.5 1.0\n Au Au2 2 0.5 0.0 0.5 1.0\n Cl Cl3 4 0.09 0.55 0.18 1.0\n Cl Cl4 4 0.12 0.71 0.45 1.0\n Cl Cl5 4 0.33 0.25 0.93 1.0\n Cl Cl6 4 0.49 0.65 0.83 1.0\n", + "cif_p1": "data_KAuCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55\n_cell_length_b 9.1\n_cell_length_c 12.51\n_cell_angle_alpha 96.66\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuCl4\n_chemical_formula_sum 'K4 Au4 Cl16'\n_cell_volume 741.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.05 0.79 0.82 1.0\n K K1 1 0.45 0.79 0.32 1.0\n K K2 1 0.95 0.21 0.18 1.0\n K K3 1 0.55 0.21 0.68 1.0\n Au Au4 1 0.0 0.0 0.5 1.0\n Au Au5 1 0.5 0.0 0.0 1.0\n Au Au6 1 0.5 0.5 0.0 1.0\n Au Au7 1 0.0 0.5 0.5 1.0\n Cl Cl8 1 0.25 0.67 0.57 1.0\n Cl Cl9 1 0.55 0.91 0.82 1.0\n Cl Cl10 1 0.95 0.91 0.32 1.0\n Cl Cl11 1 0.85 0.51 0.67 1.0\n Cl Cl12 1 0.21 0.12 0.95 1.0\n Cl Cl13 1 0.75 0.33 0.43 1.0\n Cl Cl14 1 0.35 0.49 0.83 1.0\n Cl Cl15 1 0.65 0.51 0.17 1.0\n Cl Cl16 1 0.15 0.49 0.33 1.0\n Cl Cl17 1 0.29 0.12 0.45 1.0\n Cl Cl18 1 0.05 0.09 0.68 1.0\n Cl Cl19 1 0.25 0.67 0.07 1.0\n Cl Cl20 1 0.79 0.88 0.05 1.0\n Cl Cl21 1 0.75 0.33 0.93 1.0\n Cl Cl22 1 0.71 0.88 0.55 1.0\n Cl Cl23 1 0.45 0.09 0.18 1.0\n", + "zmatrix": "K\nK 1 6.8\nK 2 6.2 1 111\nK 1 6.2 3 36 2 180\nAu 4 4.6 3 84 1 88\nAu 3 4.1 5 65 2 -105\nAu 2 4.5 6 31 3 106\nAu 1 4.5 5 31 2 30\nCl 8 2.3 1 48 2 22\nCl 1 3.4 9 74 8 168\nCl 2 3.5 7 96 9 128\nCl 4 3.3 10 40 9 103\nCl 4 4.2 5 83 1 75\nCl 12 3.3 3 18 4 -38\nCl 4 3.2 1 19 9 156\nCl 7 2.3 2 44 3 -4\nCl 8 2.3 9 89 2 17\nCl 5 2.3 4 45 14 3\nCl 5 2.3 18 90 4 17\nCl 7 2.3 16 91 2 -14\nCl 11 3.6 7 40 16 167\nCl 15 3.3 4 63 12 -76\nCl 11 3.3 2 60 10 3\nCl 6 2.3 3 57 18 8", + "mbid": "mb-log-kvrh-06694", + "atom_sequences": "K K K K Au Au Au Au Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "K K K K Au Au Au Au Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 6.55 9.1 12.51 96 90 90", + "crystal_text_llm": "6.6 9.1 12.5\n96 90 90\nK\n0.05 0.79 0.82\nK\n0.45 0.79 0.32\nK\n0.95 0.21 0.18\nK\n0.55 0.21 0.68\nAu\n0.00 0.00 0.50\nAu\n0.50 0.00 0.00\nAu\n0.50 0.50 0.00\nAu\n0.00 0.50 0.50\nCl\n0.25 0.67 0.57\nCl\n0.55 0.91 0.82\nCl\n0.95 0.91 0.32\nCl\n0.85 0.51 0.67\nCl\n0.21 0.12 0.95\nCl\n0.75 0.33 0.43\nCl\n0.35 0.49 0.83\nCl\n0.65 0.51 0.17\nCl\n0.15 0.49 0.33\nCl\n0.29 0.12 0.45\nCl\n0.05 0.09 0.68\nCl\n0.25 0.67 0.07\nCl\n0.79 0.88 0.05\nCl\n0.75 0.33 0.93\nCl\n0.71 0.88 0.55\nCl\n0.45 0.09 0.18", + "slices": "K K K K Au Au Au Au Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 11 - o o 0 18 o + o 0 9 - o o 0 9 o o o 0 20 - o + 0 8 o o o 0 19 o o + 0 14 o o o 0 12 o + o 1 19 o o o 1 16 o o o 1 8 o o o 1 10 - o o 1 10 o o o 1 17 o + o 1 15 o o o 1 23 o + o 1 22 o o o 2 20 o - o 2 23 o o o 2 23 + o o 2 15 o o o 2 21 o o - 2 13 o o o 2 12 + o - 2 10 o - o 2 16 + o o 3 17 o o o 3 18 o o o 3 18 + o o 3 9 o - o 3 14 o o o 3 22 o - o 3 13 o o o 3 11 o o o 3 21 o o o 4 10 - - o 4 22 - - o 4 17 o o o 4 18 o o o 5 12 o o - 5 23 o o o 5 9 o - - 5 20 o - o 6 14 o o - 6 19 o o o 6 21 o o - 6 15 o o o 7 13 - o o 7 11 - o o 7 16 o o o 7 8 o o o " + }, + { + "local_env": "Pnma\nGe (4c) [Pr@]123[Ge@]45[Pr@]63[Pr@]32[Ge@]21[Ge@@]14[Pr@@]47[Pr@]52[Pr@]17[Pr@]634\nPr (4c) [Pr]12[Pr]3[Ge@]41[Pr@@]15[Pr@@]64[Ge@@]41[Ge@@]15[Pr@@]57[Ge@@]82[Pr@@]2([Ge@]98[Ge@]35[Pr@]129)[Ge@]647", + "composition": "Ge4Pr4", + "cif_symmetrized": "data_PrGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.4\n_cell_length_b 4.09\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PrGe\n_chemical_formula_sum 'Pr4 Ge4'\n_cell_volume 207.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.18 0.25 0.12 1.0\n Ge Ge1 4 0.04 0.25 0.64 1.0\n", + "cif_p1": "data_PrGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 6.04\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGe\n_chemical_formula_sum 'Pr4 Ge4'\n_cell_volume 207.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.25 0.38 0.68 1.0\n Pr Pr5 1 0.75 0.62 0.32 1.0\n Pr Pr6 1 0.75 0.88 0.82 1.0\n Pr Pr7 1 0.25 0.12 0.18 1.0\n Ge Ge0 1 0.25 0.86 0.54 1.0\n Ge Ge1 1 0.75 0.14 0.46 1.0\n Ge Ge2 1 0.75 0.36 0.96 1.0\n Ge Ge3 1 0.25 0.64 0.04 1.0\n", + "zmatrix": "Pr\nPr 1 3.9\nPr 1 3.8 2 71\nPr 2 3.8 1 71 3 180\nGe 3 3.1 2 44 1 -69\nGe 4 3.1 1 44 2 69\nGe 1 3.1 3 57 6 82\nGe 2 3.1 4 57 5 -82", + "mbid": "mb-log-kvrh-06709", + "atom_sequences": "Pr Pr Pr Pr Ge Ge Ge Ge", + "atom_sequences_plusplus": "Pr Pr Pr Pr Ge Ge Ge Ge 4.09 6.04 8.4 90 90 90", + "crystal_text_llm": "4.1 6.0 8.4\n90 90 90\nPr\n0.25 0.38 0.68\nPr\n0.75 0.62 0.32\nPr\n0.75 0.88 0.82\nPr\n0.25 0.12 0.18\nGe\n0.25 0.86 0.54\nGe\n0.75 0.14 0.46\nGe\n0.75 0.36 0.96\nGe\n0.25 0.64 0.04", + "slices": "Pr Pr Pr Pr Ge Ge Ge Ge 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - o - 3 6 o o - 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P4/mbm\nAl (2a) F[Al](F)(F)(F)(F)F\nRb (2c) F[Rb].[F].[F].[F].[F].[F].[F].[F]\nF (4e) F[Al]\nF (4g) F[Al](F)F.F[Al]F", + "composition": "Al2F8Rb2", + "cif_symmetrized": "data_RbAlF4\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural RbAlF4\n_chemical_formula_sum 'Rb2 Al2 F8'\n_cell_volume 174.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.5 0.5 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.28 1.0\n F F3 4 0.22 0.72 0.0 1.0\n", + "cif_p1": "data_RbAlF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlF4\n_chemical_formula_sum 'Rb2 Al2 F8'\n_cell_volume 174.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb10 1 0.5 0.0 0.5 1.0\n Rb Rb11 1 0.0 0.5 0.5 1.0\n Al Al8 1 0.5 0.5 0.0 1.0\n Al Al9 1 0.0 0.0 0.0 1.0\n F F0 1 0.5 0.5 0.28 1.0\n F F1 1 0.0 0.0 0.72 1.0\n F F2 1 0.5 0.5 0.72 1.0\n F F3 1 0.0 0.0 0.28 1.0\n F F4 1 0.22 0.72 0.0 1.0\n F F5 1 0.28 0.22 0.0 1.0\n F F6 1 0.72 0.78 0.0 1.0\n F F7 1 0.78 0.28 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 3.7\nAl 1 4.1 2 63\nAl 3 3.7 1 63 2 -76\nF 3 1.8 1 39 2 52\nF 1 3.0 2 52 4 -98\nF 5 2.8 1 61 2 64\nF 4 1.8 6 0 1 0\nF 3 1.9 5 90 2 37\nF 3 1.9 4 8 5 90\nF 3 1.9 5 90 9 90\nF 3 1.9 5 90 10 -90", + "mbid": "mb-log-kvrh-06712", + "atom_sequences": "Rb Rb Al Al F F F F F F F F", + "atom_sequences_plusplus": "Rb Rb Al Al F F F F F F F F 5.21 5.21 6.41 90 90 90", + "crystal_text_llm": "5.2 5.2 6.4\n90 90 90\nRb\n0.50 0.00 0.50\nRb\n0.00 0.50 0.50\nAl\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00\nF\n0.50 0.50 0.28\nF\n0.00 0.00 0.72\nF\n0.50 0.50 0.72\nF\n0.00 0.00 0.28\nF\n0.22 0.72 0.00\nF\n0.28 0.22 0.00\nF\n0.72 0.78 0.00\nF\n0.78 0.28 0.00", + "slices": "Rb Rb Al Al F F F F F F F F 0 7 o o o 0 7 + o o 0 9 o o o 0 9 o o + 0 5 o o o 0 5 + o o 0 10 o - o 0 10 o - + 0 4 o - o 0 4 o o o 0 6 o - o 0 6 o o o 1 11 - o o 1 11 - o + 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 7 o o o 1 7 o + o 1 5 o o o 1 5 o + o 1 8 o o o 1 8 o o + 2 9 o o o 2 8 o o o 2 11 o o o 2 6 o o - 2 10 o o o 2 4 o o o 3 10 - - o 3 11 - o o 3 8 o - o 3 5 o o - 3 7 o o o 3 9 o o o " + }, + { + "local_env": "P2_1/m\nO (2e) [Na]O[Ti]\nO (2e) [Na][Ti]O[Ti]\nNa (2e) [O][Na].[O].[O].[O].[O].[O].[O]\nNa (2e) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Ti]\nO (2e) [Ti]O[Ti].[Na]\nO (2e) [Ti]O[Ti].[Ti]\nO (2e) [Ti]O[Ti].[Ti][Ti]\nO (2e) [Ti][Ti]1[Ti]O[Ti]1", + "composition": "Na4O14Ti6", + "cif_symmetrized": "data_Na2Ti3O7\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 8.66\n_cell_length_b 3.82\n_cell_length_c 9.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Na2Ti3O7\n_chemical_formula_sum 'Na4 Ti6 O14'\n_cell_volume 299.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.32 0.25 0.41 1.0\n Na Na1 2 0.5 0.75 0.16 1.0\n Ti Ti2 2 0.03 0.75 0.28 1.0\n Ti Ti3 2 0.15 0.75 0.98 1.0\n Ti Ti4 2 0.25 0.75 0.67 1.0\n O O5 2 0.01 0.75 0.75 1.0\n O O6 2 0.08 0.25 0.96 1.0\n O O7 2 0.15 0.75 0.46 1.0\n O O8 2 0.19 0.25 0.68 1.0\n O O9 2 0.22 0.75 0.19 1.0\n O O10 2 0.32 0.75 0.91 1.0\n O O11 2 0.44 0.75 0.65 1.0\n", + "cif_p1": "data_Na2Ti3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 8.66\n_cell_length_c 9.24\n_cell_angle_alpha 101.74\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Ti3O7\n_chemical_formula_sum 'Na4 Ti6 O14'\n_cell_volume 299.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na14 1 0.75 0.5 0.84 1.0\n Na Na15 1 0.25 0.5 0.16 1.0\n Na Na16 1 0.75 0.32 0.41 1.0\n Na Na17 1 0.25 0.68 0.59 1.0\n Ti Ti18 1 0.75 0.97 0.72 1.0\n Ti Ti19 1 0.25 0.03 0.28 1.0\n Ti Ti20 1 0.75 0.75 0.33 1.0\n Ti Ti21 1 0.25 0.25 0.67 1.0\n Ti Ti22 1 0.75 0.85 0.02 1.0\n Ti Ti23 1 0.25 0.15 0.98 1.0\n O O0 1 0.75 0.08 0.96 1.0\n O O1 1 0.25 0.92 0.04 1.0\n O O2 1 0.75 0.19 0.68 1.0\n O O3 1 0.25 0.81 0.32 1.0\n O O4 1 0.75 0.99 0.25 1.0\n O O5 1 0.25 0.01 0.75 1.0\n O O6 1 0.75 0.68 0.09 1.0\n O O7 1 0.25 0.32 0.91 1.0\n O O8 1 0.75 0.56 0.35 1.0\n O O9 1 0.25 0.44 0.65 1.0\n O O10 1 0.25 0.22 0.19 1.0\n O O11 1 0.75 0.78 0.81 1.0\n O O12 1 0.25 0.15 0.46 1.0\n O O13 1 0.75 0.85 0.54 1.0\n", + "zmatrix": "Na\nNa 1 6.6\nNa 2 3.6 1 31\nNa 1 3.6 3 59 2 0\nTi 4 3.2 1 81 3 -120\nTi 3 3.2 2 81 4 120\nTi 2 3.1 4 53 5 7\nTi 1 3.1 3 53 6 -7\nTi 7 3.2 2 81 4 -151\nTi 8 3.2 1 81 3 151\nO 10 2.0 8 90 1 -67\nO 9 2.0 7 90 2 67\nO 8 2.0 1 62 11 -54\nO 7 2.0 2 62 12 54\nO 9 2.2 7 46 14 78\nO 10 2.2 8 46 13 -78\nO 9 1.8 7 40 2 -39\nO 10 1.8 8 40 1 39\nO 7 1.7 3 5 2 -46\nO 8 1.7 4 5 1 46\nO 6 2.0 2 11 3 -132\nO 5 2.0 1 11 4 132\nO 6 1.8 8 5 3 -47\nO 5 1.8 7 5 4 47", + "mbid": "mb-log-kvrh-06713", + "atom_sequences": "Na Na Na Na Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O O 3.82 8.66 9.24 101 90 90", + "crystal_text_llm": "3.8 8.7 9.2\n101 90 90\nNa\n0.75 0.50 0.84\nNa\n0.25 0.50 0.16\nNa\n0.75 0.32 0.41\nNa\n0.25 0.68 0.59\nTi\n0.75 0.97 0.72\nTi\n0.25 0.03 0.28\nTi\n0.75 0.75 0.33\nTi\n0.25 0.25 0.67\nTi\n0.75 0.85 0.02\nTi\n0.25 0.15 0.98\nO\n0.75 0.08 0.96\nO\n0.25 0.92 0.04\nO\n0.75 0.19 0.68\nO\n0.25 0.81 0.32\nO\n0.75 0.99 0.25\nO\n0.25 0.01 0.75\nO\n0.75 0.68 0.09\nO\n0.25 0.32 0.91\nO\n0.75 0.56 0.35\nO\n0.25 0.44 0.65\nO\n0.25 0.22 0.19\nO\n0.75 0.78 0.81\nO\n0.25 0.15 0.46\nO\n0.75 0.85 0.54", + "slices": "Na Na Na Na Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O O 0 19 o o o 0 19 + o o 0 17 o o o 0 17 + o o 0 12 o o o 0 21 o o o 0 16 o o + 1 16 - o o 1 16 o o o 1 18 - o o 1 18 o o o 1 17 o o - 1 20 o o o 1 13 o o o 2 20 o o o 2 20 + o o 2 22 o o o 2 22 + o o 2 19 o o o 2 19 + o o 2 14 o - o 2 12 o o o 2 18 o o o 3 18 - o o 3 18 o o o 3 23 - o o 3 23 o o o 3 21 - o o 3 21 o o o 3 19 o o o 3 13 o o o 3 15 o + o 4 15 o + o 4 15 + + o 4 23 o o o 4 21 o o o 4 12 o + o 4 10 o + o 5 14 - - o 5 14 o - o 5 11 o - o 5 13 o - o 5 20 o o o 5 22 o o o 6 13 o o o 6 13 + o o 6 16 o o o 6 18 o o o 6 23 o o o 6 14 o o o 7 12 - o o 7 12 o o o 7 22 o o o 7 19 o o o 7 17 o o o 7 15 o o o 8 11 o o o 8 11 + o o 8 21 o o - 8 16 o o o 8 10 o + - 8 14 o o o 9 10 - o o 9 10 o o o 9 15 o o o 9 11 o - + 9 17 o o o 9 20 o o + " + }, + { + "local_env": "P4_2/nmc\nHg (2b) I[Hg](I)(I)I\nI (4d) I[Hg].[Hg]", + "composition": "Hg2I4", + "cif_symmetrized": "data_HgI2\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural HgI2\n_chemical_formula_sum 'Hg2 I4'\n_cell_volume 283.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 2 0.0 0.0 0.5 1.0\n I I1 4 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_HgI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgI2\n_chemical_formula_sum 'Hg2 I4'\n_cell_volume 283.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg4 1 0.75 0.25 0.75 1.0\n Hg Hg5 1 0.25 0.75 0.25 1.0\n I I0 1 0.25 0.25 0.38 1.0\n I I1 1 0.25 0.25 0.88 1.0\n I I2 1 0.75 0.75 0.62 1.0\n I I3 1 0.75 0.75 0.12 1.0\n", + "zmatrix": "Hg\nHg 1 7.6\nI 2 2.9 1 38\nI 1 2.9 3 104 2 107\nI 1 2.9 3 56 4 -107\nI 2 2.9 3 112 5 93", + "mbid": "mb-log-kvrh-06715", + "atom_sequences": "Hg Hg I I I I", + "atom_sequences_plusplus": "Hg Hg I I I I 4.52 4.52 13.87 90 90 90", + "crystal_text_llm": "4.5 4.5 13.9\n90 90 90\nHg\n0.75 0.25 0.75\nHg\n0.25 0.75 0.25\nI\n0.25 0.25 0.38\nI\n0.25 0.25 0.88\nI\n0.75 0.75 0.62\nI\n0.75 0.75 0.12", + "slices": "Hg Hg I I I I 0 3 o o o 0 3 + o o 0 4 o - o 0 4 o o o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu][O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (2c) [Sc]O[Cu].[Sc][Sc]", + "composition": "CuO2Sc", + "cif_symmetrized": "data_ScCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 17.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ScCuO2\n_chemical_formula_sum 'Sc3 Cu3 O6'\n_cell_volume 156.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_ScCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 6.02\n_cell_length_c 6.02\n_cell_angle_alpha 31.24\n_cell_angle_beta 31.24\n_cell_angle_gamma 31.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuO2\n_chemical_formula_sum 'Sc1 Cu1 O2'\n_cell_volume 52.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.5 0.5 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Sc\nCu 1 8.6\nO 1 6.7 2 180\nO 2 1.8 1 0 3 0", + "mbid": "mb-log-kvrh-06717", + "atom_sequences": "Sc Cu O O", + "atom_sequences_plusplus": "Sc Cu O O 6.02 6.02 6.02 31 31 31", + "crystal_text_llm": "6.0 6.0 6.0\n31 31 31\nSc\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Sc Cu O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "Immm\nNi (2f) [P][Ni]([P])([P])[P]\nP (2h) [P][P]([Ni])([Ni])[P]\nP (2j) [P][P]1([P])[Ni][Ni]1\nBa (1a)", + "composition": "BaNi2P4", + "cif_symmetrized": "data_Ba(NiP2)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 5.81\n_cell_length_b 6.51\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ba(NiP2)2\n_chemical_formula_sum 'Ba2 Ni4 P8'\n_cell_volume 251.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.24 0.5 0.0 1.0\n P P2 4 0.0 0.25 0.5 1.0\n P P3 4 0.0 0.5 0.26 1.0\n", + "cif_p1": "data_Ba(NiP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 105.35\n_cell_angle_beta 107.22\n_cell_angle_gamma 116.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiP2)2\n_chemical_formula_sum 'Ba1 Ni2 P4'\n_cell_volume 125.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.26 0.76 0.5 1.0\n Ni Ni2 1 0.74 0.24 0.5 1.0\n P P3 1 0.25 0.5 0.75 1.0\n P P4 1 0.75 0.5 0.25 1.0\n P P5 1 0.5 0.74 0.24 1.0\n P P6 1 0.5 0.26 0.76 1.0\n", + "zmatrix": "Ba\nNi 1 3.7\nNi 1 3.5 2 81\nP 2 2.2 1 74 3 -61\nP 3 2.2 1 66 2 -67\nP 2 2.2 5 29 1 -105\nP 3 2.2 4 29 1 -120", + "mbid": "mb-log-kvrh-06730", + "atom_sequences": "Ba Ni Ni P P P P", + "atom_sequences_plusplus": "Ba Ni Ni P P P P 5.49 5.49 5.49 105 107 116", + "crystal_text_llm": "5.5 5.5 5.5\n105 107 116\nBa\n0.00 0.00 0.00\nNi\n0.26 0.76 0.50\nNi\n0.74 0.24 0.50\nP\n0.25 0.50 0.75\nP\n0.75 0.50 0.25\nP\n0.50 0.74 0.24\nP\n0.50 0.26 0.76", + "slices": "Ba Ni Ni P P P P 0 5 - - - 0 5 - - o 0 5 o - o 0 5 o o o 0 1 - - - 0 1 o o o 0 1 o - - 0 1 o - o 0 6 - - - 0 6 - o - 0 6 o o - 0 6 o o o 0 3 - - - 0 3 o o - 0 3 o o o 0 3 o - - 0 2 - o - 0 2 - o o 0 2 - - - 0 2 o o o 0 4 - o o 0 4 - - - 0 4 - - o 0 4 o o o 1 4 - o o 1 6 o + o 1 5 o o o 1 3 o o o 2 4 o o o 2 6 o o o 2 5 o - o 2 3 + o o 3 6 o o o 3 5 o o + 4 6 o o - 4 5 o o o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Sm][Te][Te][Te][Sm][Te][Sm][Te][Sm]\nTe (2c) [Sm][Te][Sm]1([Te][Sm])([Te][Sm])[Te][Sm][Te]1\nSm (2c) [Te]1[Te][Te][Te]1.[Te][Sm]([Te])([Te])([Te])[Te]", + "composition": "Sm2Te4", + "cif_symmetrized": "data_SmTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmTe2\n_chemical_formula_sum 'Sm2 Te4'\n_cell_volume 182.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_SmTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTe2\n_chemical_formula_sum 'Sm2 Te4'\n_cell_volume 182.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.75 0.75 0.73 1.0\n Sm Sm1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.25 0.0 1.0\n Te Te3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Sm\nSm 1 5.2\nTe 2 3.3 1 107\nTe 3 3.2 2 61 1 -100\nTe 1 3.2 2 37 3 30\nTe 2 3.2 1 37 5 180", + "mbid": "mb-log-kvrh-06732", + "atom_sequences": "Sm Sm Te Te Te Te", + "atom_sequences_plusplus": "Sm Sm Te Te Te Te 4.49 4.49 9.05 90 90 90", + "crystal_text_llm": "4.5 4.5 9.1\n90 90 90\nSm\n0.75 0.75 0.73\nSm\n0.25 0.25 0.27\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", + "slices": "Sm Sm Te Te Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 o - o 2 5 + o - 2 5 o o - 3 4 o o o 3 4 - o o 3 5 o + - 3 5 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6_3/mmc\nS (2c) [Cu][S]([Cu])([Cu])([Cu])[Cu]\nCu (2d) [S][Cu]([S])[S]\nS (4e) [S]S([Cu])([Cu])[Cu]\nCu (4f) [S][Cu]([S])([S])[S]", + "composition": "Cu6S6", + "cif_symmetrized": "data_CuS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 16.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CuS\n_chemical_formula_sum 'Cu6 S6'\n_cell_volume 205.23\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.33 0.67 0.39 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n S S2 4 0.0 0.0 0.06 1.0\n S S3 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 16.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuS\n_chemical_formula_sum 'Cu6 S6'\n_cell_volume 205.23\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu6 1 0.33 0.67 0.39 1.0\n Cu Cu7 1 0.67 0.33 0.89 1.0\n Cu Cu8 1 0.67 0.33 0.61 1.0\n Cu Cu9 1 0.33 0.67 0.11 1.0\n Cu Cu10 1 0.67 0.33 0.25 1.0\n Cu Cu11 1 0.33 0.67 0.75 1.0\n S S0 1 0.0 0.0 0.44 1.0\n S S1 1 0.0 0.0 0.94 1.0\n S S2 1 0.0 0.0 0.56 1.0\n S S3 1 0.0 0.0 0.06 1.0\n S S4 1 0.67 0.33 0.75 1.0\n S S5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Cu\nCu 1 8.5\nCu 1 4.1 2 17\nCu 1 4.7 3 148 2 180\nCu 4 3.2 1 43 3 0\nCu 2 3.2 3 43 1 0\nS 1 2.3 3 59 5 74\nS 2 2.3 6 84 3 -124\nS 7 2.1 3 38 1 -124\nS 4 2.3 5 84 1 -124\nS 6 2.2 2 47 3 0\nS 5 2.2 4 47 1 0", + "mbid": "mb-log-kvrh-06737", + "atom_sequences": "Cu Cu Cu Cu Cu Cu S S S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu S S S S S S 3.8 3.8 16.44 90 90 120", + "crystal_text_llm": "3.8 3.8 16.4\n90 90 119\nCu\n0.33 0.67 0.39\nCu\n0.67 0.33 0.89\nCu\n0.67 0.33 0.61\nCu\n0.33 0.67 0.11\nCu\n0.67 0.33 0.25\nCu\n0.33 0.67 0.75\nS\n0.00 0.00 0.44\nS\n0.00 0.00 0.94\nS\n0.00 0.00 0.56\nS\n0.00 0.00 0.06\nS\n0.67 0.33 0.75\nS\n0.33 0.67 0.25", + "slices": "Cu Cu Cu Cu Cu Cu S S S S S S 0 6 o + o 0 6 o o o 0 6 + + o 0 11 o o o 1 7 o o o 1 7 + o o 1 7 + + o 1 10 o o o 2 8 o o o 2 8 + o o 2 8 + + o 2 10 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 11 o o o 4 11 o o o 4 11 o - o 4 11 + o o 5 10 - o o 5 10 o o o 5 10 o + o 6 8 o o o 7 9 o o + " + }, + { + "local_env": "P4/mmm\nSm (1a) [Ga][Sm]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Sm]234[Sm]561([Ga]2)[Ga][Sm]127([Ga]5)[Ga]6[Sm]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (4i) [Ga]1[Sm]23[Ga][Sm]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", + "composition": "CoGa5Sm", + "cif_symmetrized": "data_SmGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SmGa5Co\n_chemical_formula_sum 'Sm1 Ga5 Co1'\n_cell_volume 126.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SmGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGa5Co\n_chemical_formula_sum 'Sm1 Ga5 Co1'\n_cell_volume 126.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.0 0.5 0.31 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.0 0.5 0.69 1.0\n Ga Ga5 1 0.5 0.0 0.69 1.0\n Co Co0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sm\nGa 1 3.0\nGa 2 3.0 1 60\nGa 3 3.0 2 60 1 71\nGa 3 2.6 4 90 1 145\nGa 4 2.6 5 49 3 180\nCo 3 2.5 4 53 5 -49", + "mbid": "mb-log-kvrh-06746", + "atom_sequences": "Sm Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Sm Ga Ga Ga Ga Ga Co 4.27 4.27 6.93 90 90 90", + "crystal_text_llm": "4.3 4.3 6.9\n90 90 90\nSm\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.00 0.50 0.31\nGa\n0.50 0.00 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.69\nCo\n0.00 0.00 0.50", + "slices": "Sm Ga Ga Ga Ga Ga Co 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - o - 0 5 o o - 0 3 - o o 0 3 o o o 0 4 o - - 0 4 o o - 0 2 o - o 0 2 o o o 0 6 o o - 0 6 o o o 1 4 o o - 1 4 + o - 1 2 o o o 1 2 + o o 1 5 o o - 1 5 o + - 1 3 o o o 1 3 o + o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 6 o o o 2 6 o + o 2 4 o o o 3 6 o o o 3 6 + o o 3 5 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 6 o o o 4 6 o + o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "R-3m\nTe (2c) [Ni][Ni]1[Ni][Te][Ni]1\nNi (2c) [Ni][Te][Ni]123[Te][Ni]3[Te][Ni]2[Te]1", + "composition": "Ni2Te2", + "cif_symmetrized": "data_NiTe\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 20.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni6 Te6'\n_cell_volume 258.83\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 6 0.0 0.0 0.13 1.0\n Te Te1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 7.06\n_cell_angle_alpha 31.71\n_cell_angle_beta 31.71\n_cell_angle_gamma 31.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 86.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.13 0.13 0.13 1.0\n Ni Ni1 1 0.87 0.87 0.87 1.0\n Te Te2 1 0.26 0.26 0.26 1.0\n Te Te3 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Ni\nNi 1 14.8\nTe 1 2.5 2 0\nTe 2 2.5 3 0 1 90", + "mbid": "mb-log-kvrh-06748", + "atom_sequences": "Ni Ni Te Te", + "atom_sequences_plusplus": "Ni Ni Te Te 7.06 7.06 7.06 31 31 31", + "crystal_text_llm": "7.1 7.1 7.1\n31 31 31\nNi\n0.13 0.13 0.13\nNi\n0.87 0.87 0.87\nTe\n0.26 0.26 0.26\nTe\n0.74 0.74 0.74", + "slices": "Ni Ni Te Te 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 o o o 1 3 o o o 1 2 o + + 1 2 + o + 1 2 + + o " + }, + { + "local_env": "C2/m\nGa (1a) [Ga]12[Pd]3456[Pd]7892[Pd@]25[Pd@@]54[Pd]4%10%111[Pd@@]13[Pd@@]67[Pd@]38[Pd@]%101[Pd]1%113[Pd@]54[Pd@]921\nPd (1c) [Pd]12[Pd]3[Ga]4[Pd]5678[Ga]2[Pd]27[Pd]4[Pd]4[Ga]8[Pd]35[Pd]1[Ga]6[Pd]24\nPd (2i) [Ga]12[Pd]3[Pd]456[Pd@@]78[Pd]9%10%112[Pd@@]37[Pd@@]1([Ga]89)[Pd@]1%10[Pd]2[Pd]34%11([Ga]5[Pd]13)[Ga]62\nPd (2i) [Pd]12[Ga]3[Pd]4[Pd]52[Pd]2673[Ga]1[Pd]5[Pd]1342[Pd]2457[Ga]1[Pd]5[Ga]6[Pd]4[Ga]32\nPd (2i) [Pd]12[Pd]3[Ga]4[Pd]5672[Pd]2[Ga]1[Pd@]18[Ga]6[Pd@]6([Ga]5[Pd@@]3([Ga]71)[Pd]86)[Pd]42\nGa (2i) [Pd]12[Pd]3[Pd]456[Pd@]72[Pd]289[Pd@]%101[Pd]13([Pd@]2%10[Pd@]61[Pd@@]478)[Ga]59", + "composition": "Ga3Pd7", + "cif_symmetrized": "data_Ga3Pd7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.77\n_cell_length_b 4.12\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ga3Pd7\n_chemical_formula_sum 'Ga6 Pd14'\n_cell_volume 303.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.19 0.0 0.66 1.0\n Ga Ga1 2 0.0 0.0 0.0 1.0\n Pd Pd2 4 0.08 0.5 0.86 1.0\n Pd Pd3 4 0.13 0.5 0.39 1.0\n Pd Pd4 4 0.21 0.0 0.14 1.0\n Pd Pd5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ga3Pd7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.54\n_cell_length_c 7.19\n_cell_angle_alpha 104.39\n_cell_angle_beta 106.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3Pd7\n_chemical_formula_sum 'Ga3 Pd7'\n_cell_volume 151.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.81 0.34 0.62 1.0\n Ga Ga2 1 0.19 0.66 0.38 1.0\n Pd Pd3 1 0.0 0.5 0.0 1.0\n Pd Pd4 1 0.79 0.86 0.59 1.0\n Pd Pd5 1 0.21 0.14 0.41 1.0\n Pd Pd6 1 0.63 0.39 0.25 1.0\n Pd Pd7 1 0.37 0.61 0.75 1.0\n Pd Pd8 1 0.58 0.86 0.16 1.0\n Pd Pd9 1 0.42 0.14 0.84 1.0\n", + "zmatrix": "Ga\nGa 1 4.7\nGa 2 3.4 1 56\nPd 3 2.5 1 45 2 142\nPd 3 2.6 2 57 4 -116\nPd 2 2.6 1 30 3 83\nPd 3 2.6 2 49 6 -86\nPd 2 2.6 3 49 5 86\nPd 7 2.8 4 61 5 -46\nPd 8 2.8 6 59 2 -80", + "mbid": "mb-log-kvrh-06752", + "atom_sequences": "Ga Ga Ga Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ga Ga Ga Pd Pd Pd Pd Pd Pd Pd 4.12 5.54 7.19 104 106 90", + "crystal_text_llm": "4.1 5.5 7.2\n104 106 89\nGa\n0.00 0.00 0.00\nGa\n0.81 0.34 0.62\nGa\n0.19 0.66 0.38\nPd\n0.00 0.50 0.00\nPd\n0.79 0.86 0.59\nPd\n0.21 0.14 0.41\nPd\n0.63 0.39 0.25\nPd\n0.37 0.61 0.75\nPd\n0.58 0.86 0.16\nPd\n0.42 0.14 0.84", + "slices": "Ga Ga Ga Pd Pd Pd Pd Pd Pd Pd 0 7 - - - 0 7 o - - 0 4 - - - 0 8 - - o 0 8 o - o 0 3 o o o 0 3 o - o 0 9 - o - 0 9 o o - 0 6 - o o 0 6 o o o 0 5 o o o 1 5 o o o 1 5 + o o 1 9 o o o 1 9 + o o 1 6 o o o 1 4 o o o 1 4 o - o 1 7 o o o 1 7 + o o 1 3 + o + 2 3 o o o 2 6 - o o 2 6 o o o 2 5 o + o 2 5 o o o 2 8 - o o 2 8 o o o 2 4 - o o 2 4 o o o 2 7 o o o 3 9 - o - 3 9 o o - 3 6 - o o 3 6 o o o 3 7 - o - 3 7 o o - 3 8 - o o 3 8 o o o 4 8 o o o 4 6 o o o 4 7 o o o 4 7 + o o 4 5 o + o 4 5 + + o 4 9 o + o 4 9 + + o 5 8 - - o 5 8 o - o 5 6 - o o 5 6 o o o 5 9 o o o 5 7 o o o 6 9 o o - 6 8 o o o 6 8 o - o 7 9 o + o 7 9 o o o 7 8 o o + 8 9 o + - " + }, + { + "local_env": "Pnma\nAu (4c) [Ca]1[Ca][Au]23([Ca]1)([Ca][Ca]3)[Ca][Ca]2.[Ca]\nCa (4c) [Ca][Au]1([Ca])([Ca][Ca]1)[Ca][Au]1[Ca][Ca][Ca][Ca]1\nCa (8d) [Ca][Ca][Au]([Ca][Au]1[Ca][Au]2([Ca]1)[Ca][Ca]2)([Ca])[Ca]", + "composition": "Au4Ca12", + "cif_symmetrized": "data_Ca3Au\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.86\n_cell_length_b 9.92\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ca3Au\n_chemical_formula_sum 'Ca12 Au4'\n_cell_volume 531.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.17 0.06 0.66 1.0\n Ca Ca1 4 0.04 0.25 0.14 1.0\n Au Au2 4 0.12 0.75 0.45 1.0\n", + "cif_p1": "data_Ca3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 7.86\n_cell_length_c 9.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Au\n_chemical_formula_sum 'Ca12 Au4'\n_cell_volume 531.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.66 0.17 0.44 1.0\n Ca Ca1 1 0.16 0.33 0.56 1.0\n Ca Ca2 1 0.84 0.67 0.06 1.0\n Ca Ca3 1 0.34 0.83 0.94 1.0\n Ca Ca4 1 0.14 0.04 0.25 1.0\n Ca Ca5 1 0.64 0.46 0.75 1.0\n Ca Ca6 1 0.36 0.54 0.25 1.0\n Ca Ca7 1 0.86 0.96 0.75 1.0\n Ca Ca8 1 0.66 0.17 0.06 1.0\n Ca Ca9 1 0.16 0.33 0.94 1.0\n Ca Ca10 1 0.84 0.67 0.44 1.0\n Ca Ca11 1 0.34 0.83 0.56 1.0\n Au Au12 1 0.05 0.62 0.75 1.0\n Au Au13 1 0.55 0.88 0.25 1.0\n Au Au14 1 0.45 0.12 0.75 1.0\n Au Au15 1 0.95 0.38 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 1 5.5 2 101\nCa 2 5.5 1 104 3 -81\nCa 2 3.9 1 65 3 88\nCa 1 3.9 2 61 4 12\nCa 2 3.8 3 19 1 -142\nCa 4 4.1 6 62 7 -86\nCa 1 3.7 7 62 3 -57\nCa 2 3.7 6 62 4 -57\nCa 3 3.7 6 17 8 19\nCa 4 3.7 11 36 7 -32\nAu 2 3.1 10 53 12 -35\nAu 7 3.0 3 52 11 65\nAu 6 3.0 2 52 10 65\nAu 3 3.1 11 53 1 -35", + "mbid": "mb-log-kvrh-06756", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au 6.82 7.86 9.92 90 90 90", + "crystal_text_llm": "6.8 7.9 9.9\n90 90 90\nCa\n0.66 0.17 0.44\nCa\n0.16 0.33 0.56\nCa\n0.84 0.67 0.06\nCa\n0.34 0.83 0.94\nCa\n0.14 0.04 0.25\nCa\n0.64 0.46 0.75\nCa\n0.36 0.54 0.25\nCa\n0.86 0.96 0.75\nCa\n0.66 0.17 0.06\nCa\n0.16 0.33 0.94\nCa\n0.84 0.67 0.44\nCa\n0.34 0.83 0.56\nAu\n0.05 0.62 0.75\nAu\n0.55 0.88 0.25\nAu\n0.45 0.12 0.75\nAu\n0.95 0.38 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Au Au Au Au 0 4 o o o 0 4 + o o 0 13 o - o 0 14 o o o 0 11 o - o 0 6 o o o 0 5 o o o 0 1 o o o 0 1 + o o 0 10 o - o 0 10 o o o 0 7 o - o 0 15 o o o 0 8 o o o 1 4 o o o 1 7 - - o 1 15 - o o 1 10 - o o 1 12 o o o 1 5 - o o 1 5 o o o 1 14 o o o 1 11 o - o 1 11 o o o 1 6 o o o 1 9 o o o 2 5 o o - 2 8 o o o 2 8 o + o 2 6 o o o 2 6 + o o 2 3 o o - 2 3 + o - 2 13 o o o 2 12 + o - 2 9 + o - 2 15 o o o 2 7 o o - 2 4 + + o 2 10 o o o 3 12 o o o 3 9 o o o 3 9 o + o 3 7 - o o 3 7 o o o 3 4 o + + 3 5 o o o 3 6 o o + 3 14 o + o 3 11 o o o 3 8 o + + 3 13 o o + 4 10 - - o 4 8 - o o 4 8 o o o 4 15 - o o 4 13 o - o 4 11 o - o 4 9 o o - 5 14 o o o 5 9 o o o 5 9 + o o 5 11 o o o 5 8 o o + 5 10 o o o 5 12 + o o 6 9 o o - 6 15 - o o 6 11 o o o 6 8 o o o 6 13 o o o 6 10 o o o 6 10 - o o 7 10 o o o 7 8 o + + 7 14 o + o 7 11 + o o 7 11 o o o 7 12 + o o 7 9 + + o 8 14 o o - 8 13 o - o 8 9 o o - 8 9 + o - 8 15 o o o 9 12 o o o 9 15 - o + 9 14 o o o 10 13 o o o 10 11 o o o 10 11 + o o 10 15 o o o 10 12 + o o 11 12 o o o 11 13 o o o 11 14 o + o " + }, + { + "local_env": "P6_3/mmc\nB (2c) [N]B([N])[N]\nN (2d) [B]N([B])[B]", + "composition": "B2N2", + "cif_symmetrized": "data_BN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 42.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.33 0.67 0.25 1.0\n N N1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 42.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.33 0.67 0.25 1.0\n B B1 1 0.67 0.33 0.75 1.0\n N N2 1 0.33 0.67 0.75 1.0\n N N3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "B\nB 1 4.1\nN 2 1.5 1 69\nN 1 1.5 2 69 3 -180", + "mbid": "mb-log-kvrh-06765", + "atom_sequences": "B B N N", + "atom_sequences_plusplus": "B B N N 2.51 2.51 7.71 90 90 120", + "crystal_text_llm": "2.5 2.5 7.7\n90 90 119\nB\n0.33 0.67 0.25\nB\n0.67 0.33 0.75\nN\n0.33 0.67 0.75\nN\n0.67 0.33 0.25", + "slices": "B B N N 0 3 - o o 0 3 o o o 0 3 o + o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P6_3/mmc\nHf (2a) [Pt]1234[Pt]567[Pt]83[Pt]39[Pt]%10%111[Pt]12[Pt]27[Pt]7%126[Hf]645%10[Pt]43%11[Pt]12[Pt]%1264[Pt]897\nHf (2c) [Pt]1234[Pt]567[Pt]891[Hf]1%1045[Pt]45%11[Pt@@]%122[Pt@@]34[Pt@]27[Pt@]36[Pt@]48[Pt@]9%12[Pt]154[Pt]%10%1123\nPt (6g) [Pt@@]123[Pt@@]45[Hf]673[Pt]389[Hf@]%101[Pt]1%112[Pt]2%125[Hf@]54[Pt]479[Pt]6812[Hf]1%11%12[Pt@@]3%10[Pt@@]541\nPt (6h) [Pt@@]123[Pt@]45[Hf@@]61[Pt]178[Hf@]95[Pt]5%10%11[Hf@@]24[Pt]245[Hf@]53[Pt]361[Pt]125[Pt]79%10[Pt]8%11431", + "composition": "Hf4Pt12", + "cif_symmetrized": "data_HfPt3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfPt3\n_chemical_formula_sum 'Hf4 Pt12'\n_cell_volume 263.35\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Hf Hf1 2 0.33 0.67 0.25 1.0\n Pt Pt2 6 0.0 0.5 0.0 1.0\n Pt Pt3 6 0.17 0.34 0.75 1.0\n", + "cif_p1": "data_HfPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPt3\n_chemical_formula_sum 'Hf4 Pt12'\n_cell_volume 263.35\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.5 1.0\n Hf Hf1 1 0.67 0.33 0.75 1.0\n Hf Hf2 1 0.33 0.67 0.25 1.0\n Hf Hf3 1 0.0 0.0 0.0 1.0\n Pt Pt4 1 0.17 0.34 0.75 1.0\n Pt Pt5 1 0.0 0.5 0.0 1.0\n Pt Pt6 1 0.83 0.66 0.25 1.0\n Pt Pt7 1 0.34 0.17 0.25 1.0\n Pt Pt8 1 0.5 0.5 0.0 1.0\n Pt Pt9 1 0.83 0.17 0.25 1.0\n Pt Pt10 1 0.5 0.5 0.5 1.0\n Pt Pt11 1 0.5 0.0 0.5 1.0\n Pt Pt12 1 0.17 0.83 0.75 1.0\n Pt Pt13 1 0.66 0.83 0.75 1.0\n Pt Pt14 1 0.5 0.0 0.0 1.0\n Pt Pt15 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 4.0\nHf 1 4.0 2 90\nHf 3 4.0 1 71 2 135\nPt 2 2.9 1 45 3 89\nPt 3 2.9 4 45 1 -135\nPt 3 2.9 1 90 4 -90\nPt 7 2.8 3 60 1 35\nPt 7 2.8 8 60 3 -70\nPt 8 2.8 7 60 9 110\nPt 7 2.8 5 0 8 -49\nPt 10 2.8 8 60 2 30\nPt 5 2.8 11 90 2 126\nPt 5 2.8 13 60 11 55\nPt 10 2.8 8 60 4 0\nPt 5 2.8 13 60 3 -30", + "mbid": "mb-log-kvrh-06777", + "atom_sequences": "Hf Hf Hf Hf Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Hf Hf Hf Hf Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 5.71 5.71 9.32 90 90 120", + "crystal_text_llm": "5.7 5.7 9.3\n90 90 120\nHf\n0.00 0.00 0.50\nHf\n0.67 0.33 0.75\nHf\n0.33 0.67 0.25\nHf\n0.00 0.00 0.00\nPt\n0.17 0.34 0.75\nPt\n0.00 0.50 0.00\nPt\n0.83 0.66 0.25\nPt\n0.34 0.17 0.25\nPt\n0.50 0.50 0.00\nPt\n0.83 0.17 0.25\nPt\n0.50 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.17 0.83 0.75\nPt\n0.66 0.83 0.75\nPt\n0.50 0.00 0.00\nPt\n0.00 0.50 0.50", + "slices": "Hf Hf Hf Hf Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 13 - - o 0 10 - - o 0 10 o o o 0 9 - o o 0 15 o o o 0 15 o - o 0 4 o o o 0 11 - o o 0 11 o o o 0 6 - - o 0 12 o - o 0 7 o o o 1 12 o - o 1 12 + o o 1 10 o o o 1 8 o o + 1 13 o o o 1 13 o - o 1 4 o o o 1 4 + o o 1 11 o o o 1 14 o o + 1 15 + o o 1 5 + o + 2 5 o o o 2 15 o o o 2 9 - o o 2 9 o + o 2 6 - o o 2 6 o o o 2 14 o + o 2 11 o + o 2 7 o + o 2 7 o o o 2 8 o o o 2 10 o o o 3 13 - - - 3 8 - - o 3 8 o o o 3 4 o o - 3 5 o o o 3 5 o - o 3 14 - o o 3 14 o o o 3 9 - o o 3 12 o - - 3 6 - - o 3 7 o o o 4 13 - - o 4 13 o o o 4 15 o o o 4 5 o o + 4 12 o o o 4 12 o - o 4 10 o o o 4 8 o o + 5 14 - o o 5 14 o + o 5 9 - o o 5 8 - o o 5 8 o o o 5 6 - o o 5 12 o o - 6 8 o o o 6 10 o o o 6 7 o o o 6 7 + + o 6 9 o + o 6 9 o o o 6 15 + o o 7 8 o o o 7 10 o o o 7 9 - o o 7 9 o o o 7 14 o o o 7 11 o o o 8 13 o o - 8 14 o + o 8 14 o o o 9 14 o o o 9 11 o o o 9 15 + o o 10 11 o + o 10 11 o o o 10 15 o o o 10 15 + o o 10 13 o o o 11 15 o - o 11 15 + o o 11 12 o - o 11 13 o - o 12 15 o o o 12 13 - o o 12 13 o o o 12 14 o + + 13 14 o + + " + }, + { + "local_env": "R-3m\nPb (1a) I[Pb](I)(I)I.[I].[I]\nI (2c) I[Pb].[Pb].[Pb]", + "composition": "I2Pb", + "cif_symmetrized": "data_PbI2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 23.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb3 I6'\n_cell_volume 449.19\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 3 0.0 0.0 0.0 1.0\n I I1 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_PbI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.33\n_cell_length_b 8.33\n_cell_length_c 8.33\n_cell_angle_alpha 32.67\n_cell_angle_beta 32.67\n_cell_angle_gamma 32.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb1 I2'\n_cell_volume 149.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb2 1 0.0 0.0 0.0 1.0\n I I0 1 0.75 0.75 0.75 1.0\n I I1 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "Pb\nI 1 17.6\nI 1 6.0 2 0", + "mbid": "mb-log-kvrh-06781", + "atom_sequences": "Pb I I", + "atom_sequences_plusplus": "Pb I I 8.33 8.33 8.33 32 32 32", + "crystal_text_llm": "8.3 8.3 8.3\n32 32 32\nPb\n0.00 0.00 0.00\nI\n0.75 0.75 0.75\nI\n0.25 0.25 0.25", + "slices": "Pb I I 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "P6_3/mcm\nCa (4d) [Sb]1[Ca][Sb]2[Ca][Sb]([Ca]1)[Ca]2.[Ca][Sb]1[Ca][Sb]2[Ca][Sb]([Ca]1)[Ca]2\nSb (6g) [Ca][Ca][Ca][Ca][Ca][Ca][Ca][Sb]1[Ca][Ca]1\nCa (6g) [Ca][Sb]([Ca][Sb]([Ca][Sb]1[Ca][Ca][Sb]([Ca]1)[Ca][Sb]([Ca])[Ca])[Ca])[Ca]", + "composition": "Ca10Sb6", + "cif_symmetrized": "data_Ca5Sb3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 9.09\n_cell_length_b 9.09\n_cell_length_c 6.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Ca5Sb3\n_chemical_formula_sum 'Ca10 Sb6'\n_cell_volume 499.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.0 0.25 0.25 1.0\n Ca Ca1 4 0.33 0.67 0.0 1.0\n Sb Sb2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Ca5Sb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.09\n_cell_length_b 9.09\n_cell_length_c 6.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Sb3\n_chemical_formula_sum 'Ca10 Sb6'\n_cell_volume 499.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.0 1.0\n Ca Ca1 1 0.67 0.33 0.5 1.0\n Ca Ca2 1 0.67 0.33 0.0 1.0\n Ca Ca3 1 0.33 0.67 0.5 1.0\n Ca Ca4 1 0.25 0.0 0.25 1.0\n Ca Ca5 1 0.25 0.25 0.75 1.0\n Ca Ca6 1 0.0 0.75 0.75 1.0\n Ca Ca7 1 0.0 0.25 0.25 1.0\n Ca Ca8 1 0.75 0.75 0.25 1.0\n Ca Ca9 1 0.75 0.0 0.75 1.0\n Sb Sb10 1 0.61 0.0 0.25 1.0\n Sb Sb11 1 0.61 0.61 0.75 1.0\n Sb Sb12 1 0.0 0.39 0.75 1.0\n Sb Sb13 1 0.0 0.61 0.25 1.0\n Sb Sb14 1 0.39 0.39 0.25 1.0\n Sb Sb15 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 6.3\nCa 2 3.5 1 56\nCa 1 3.5 2 56 3 180\nCa 2 3.9 3 63 1 79\nCa 2 3.9 4 47 5 -65\nCa 4 3.9 6 101 1 128\nCa 1 3.9 4 63 5 43\nCa 2 3.9 3 63 1 -41\nCa 2 3.9 5 95 6 100\nSb 5 3.3 3 54 2 -69\nSb 6 3.3 2 54 4 -49\nSb 6 3.1 7 20 4 -135\nSb 8 3.3 1 54 4 69\nSb 5 3.1 8 50 9 0\nSb 6 3.1 10 20 2 135", + "mbid": "mb-log-kvrh-06796", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sb Sb Sb Sb Sb Sb 9.09 9.09 6.99 90 90 120", + "crystal_text_llm": "9.1 9.1 7.0\n90 90 120\nCa\n0.33 0.67 0.00\nCa\n0.67 0.33 0.50\nCa\n0.67 0.33 0.00\nCa\n0.33 0.67 0.50\nCa\n0.25 0.00 0.25\nCa\n0.25 0.25 0.75\nCa\n0.00 0.75 0.75\nCa\n0.00 0.25 0.25\nCa\n0.75 0.75 0.25\nCa\n0.75 0.00 0.75\nSb\n0.61 0.00 0.25\nSb\n0.61 0.61 0.75\nSb\n0.00 0.39 0.75\nSb\n0.00 0.61 0.25\nSb\n0.39 0.39 0.25\nSb\n0.39 0.00 0.75", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sb Sb Sb Sb Sb Sb 0 12 o o - 0 13 o o o 0 7 o o o 0 15 o + - 0 6 o o - 0 4 o + o 0 11 o o - 0 5 o o - 0 14 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 10 o + o 0 8 o o o 1 4 o o o 1 15 o o o 1 5 o o o 1 14 o o o 1 8 o o o 1 11 o o o 1 7 + o o 1 10 o o o 1 9 o o o 1 13 + o o 1 2 o o o 1 2 o o + 1 12 + o o 1 6 + o o 2 15 o o - 2 5 o o - 2 4 o o o 2 11 o o - 2 14 o o o 2 8 o o o 2 9 o o - 2 7 + o o 2 10 o o o 2 12 + o - 2 6 + o - 2 13 + o o 3 13 o o o 3 7 o o o 3 12 o o o 3 4 o + o 3 15 o + o 3 6 o o o 3 14 o o o 3 11 o o o 3 5 o o o 3 10 o + o 3 8 o o o 3 9 o + o 4 13 o - o 4 8 - - o 4 14 o o o 4 7 o o o 4 15 o o - 4 15 o o o 4 10 o o o 5 9 - o o 5 12 o o o 5 15 o o o 5 6 o - o 5 14 o o o 5 14 o o + 5 11 o o o 6 11 - o o 6 9 - + o 6 13 o o o 6 13 o o + 6 12 o o o 6 15 o + o 7 10 - o o 7 12 o o - 7 12 o o o 7 13 o o o 7 8 - - o 7 14 o o o 8 11 o o - 8 11 o o o 8 14 o o o 8 10 o + o 8 13 + o o 9 10 o o o 9 10 o o + 9 15 o o o 9 11 o - o 9 12 + o o " + }, + { + "local_env": "Immm\nHf (1d) [Cu]12[Cu]3[Si]452[Hf]2678[Si]1[Cu]1[Cu]([Si]32)[Si]261[Cu]1[Si]8[Cu]4[Cu]5[Si]7[Cu]21\nSi (2h) [Hf]12345[Hf]678[Hf]9%101[Cu]1%112[Si]2%12%134[Cu]436[Hf]3512[Hf]184[Si]79%12[Hf]%10%11%1331\nHf (2i) [Cu]12[Cu]345[Si@]62[Cu]275[Si@@]54[Cu]3[Si@@]34[Hf]89%10%11[Si@@]%121[Hf@@]3([Si@@]8%12[Cu@@]629)[Si@@]4%11[Cu@@]75%10\nSi (2j) [Hf]123[Cu]456[Cu]783[Hf]395[Cu]5%104[Cu]4%111[Cu]1%122[Si]6754[Cu]89%12[Hf]3%10%111\nCu (4l) [Hf]12[Si]3[Cu@@]42[Si]1[Cu]1234[Si]3[Hf@@]42[Si]1[Hf]34", + "composition": "Cu4Hf3Si4", + "cif_symmetrized": "data_Hf3(CuSi)4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.92\n_cell_length_b 6.37\n_cell_length_c 13.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Hf3(CuSi)4\n_chemical_formula_sum 'Hf6 Cu8 Si8'\n_cell_volume 325.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.0 0.12 1.0\n Hf Hf1 2 0.0 0.5 0.0 1.0\n Cu Cu2 8 0.0 0.19 0.33 1.0\n Si Si3 4 0.0 0.31 0.5 1.0\n Si Si4 4 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_Hf3(CuSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 6.37\n_cell_length_c 7.51\n_cell_angle_alpha 115.12\n_cell_angle_beta 105.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3(CuSi)4\n_chemical_formula_sum 'Hf3 Cu4 Si4'\n_cell_volume 162.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.88 0.88 0.75 1.0\n Hf Hf9 1 0.12 0.12 0.25 1.0\n Hf Hf10 1 0.0 0.5 0.0 1.0\n Cu Cu4 1 0.33 0.52 0.66 1.0\n Cu Cu5 1 0.67 0.86 0.34 1.0\n Cu Cu6 1 0.33 0.14 0.66 1.0\n Cu Cu7 1 0.67 0.48 0.34 1.0\n Si Si0 1 0.5 0.81 0.0 1.0\n Si Si1 1 0.5 0.19 1.0 1.0\n Si Si2 1 0.78 0.28 0.57 1.0\n Si Si3 1 0.22 0.72 0.43 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nHf 2 3.6 1 74\nCu 1 2.8 2 31 3 125\nCu 1 3.0 3 32 4 -180\nCu 4 2.5 2 65 1 -128\nCu 5 2.5 2 25 4 85\nSi 5 2.3 3 58 7 132\nSi 6 2.3 4 108 2 -180\nSi 6 2.4 4 59 7 30\nSi 5 2.4 7 59 4 -30", + "mbid": "mb-log-kvrh-06798", + "atom_sequences": "Hf Hf Hf Cu Cu Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Cu Cu Cu Cu Si Si Si Si 3.92 6.37 7.51 115 105 90", + "crystal_text_llm": "3.9 6.4 7.5\n115 105 89\nHf\n0.88 0.88 0.75\nHf\n0.12 0.12 0.25\nHf\n0.00 0.50 0.00\nCu\n0.33 0.52 0.66\nCu\n0.67 0.86 0.34\nCu\n0.33 0.14 0.66\nCu\n0.67 0.48 0.34\nSi\n0.50 0.81 0.00\nSi\n0.50 0.19 1.00\nSi\n0.78 0.28 0.57\nSi\n0.22 0.72 0.43", + "slices": "Hf Hf Hf Cu Cu Cu Cu Si Si Si Si 0 10 o o o 0 10 + o o 0 6 o o o 0 4 o o o 0 7 o o + 0 7 + o + 0 3 o o o 0 3 + o o 0 5 o + o 0 5 + + o 0 8 o + o 0 8 + + o 0 1 + + + 1 7 - - o 1 7 o - o 1 4 - - o 1 4 o - o 1 8 - o - 1 8 o o - 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 5 o o o 1 3 o o o 2 9 - o - 2 5 - o - 2 5 o o - 2 6 - o o 2 6 o o o 2 8 - o - 2 8 o o - 2 7 - o o 2 7 o o o 2 3 - o - 2 3 o o - 2 4 - o o 2 4 o o o 2 10 o o o 3 9 - o o 3 9 o o o 3 10 o o o 3 5 o o o 3 7 o o + 4 7 o o o 4 10 o o o 4 10 + o o 4 6 o o o 4 9 o + o 5 10 o - o 5 9 - o o 5 9 o o o 5 8 o o o 6 8 o o - 6 10 o o o 6 10 + o o 6 9 o o o 7 8 o + - " + }, + { + "local_env": "P-3m1\nAl (1a) [Si]12[Co]3456[Co]7891[Si]5[Co]15%109[Al]9%1167[Co]6723[Si]4[Co]2397[Si]6[Co]5%112([Si]81)[Si]%103\nCo (2d) [Al][Co]([Si])([Si])([Si])([Al])[Al].[Si].[Si]\nSi (2d) [Si]1[Co]23[Si][Co]456[Si]783[Co]31[Al]1[Co]97([Si]2)[Co]581([Al]43)[Al]69", + "composition": "AlCo2Si2", + "cif_symmetrized": "data_Al(CoSi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Al(CoSi)2\n_chemical_formula_sum 'Al1 Co2 Si2'\n_cell_volume 61.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Co Co1 2 0.33 0.67 0.84 1.0\n Si Si2 2 0.33 0.67 0.35 1.0\n", + "cif_p1": "data_Al(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al(CoSi)2\n_chemical_formula_sum 'Al1 Co2 Si2'\n_cell_volume 61.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.67 0.33 0.16 1.0\n Co Co4 1 0.33 0.67 0.84 1.0\n Si Si1 1 0.33 0.67 0.35 1.0\n Si Si2 1 0.67 0.33 0.65 1.0\n", + "zmatrix": "Al\nCo 1 2.4\nCo 2 3.9 1 89\nSi 3 2.3 2 36 1 -55\nSi 2 2.3 3 36 4 180", + "mbid": "mb-log-kvrh-06800", + "atom_sequences": "Al Co Co Si Si", + "atom_sequences_plusplus": "Al Co Co Si Si 3.93 3.93 4.63 90 90 120", + "crystal_text_llm": "3.9 3.9 4.6\n90 90 120\nAl\n0.00 0.00 0.00\nCo\n0.67 0.33 0.16\nCo\n0.33 0.67 0.84\nSi\n0.33 0.67 0.35\nSi\n0.67 0.33 0.65", + "slices": "Al Co Co Si Si 0 2 - - - 0 2 o - - 0 2 o o - 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 2 o o - 1 2 o - - 1 2 + o - 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o - 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 3 o o o 2 3 o o + 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nLi (4c) [Li]N([Mg]N1[Mg][N][Mg]N([Mg]1)[Li])[Li]\nN (4c) [Li][N]([Mg])([Li])[Li].[Li][Mg][Mg][Mg]\nMg (4c) [Li][N][Mg]N([Mg][N][Mg]N([Li])[Li])[Li]", + "composition": "Li4Mg4N4", + "cif_symmetrized": "data_LiMgN\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.2\n_cell_length_b 3.52\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LiMgN\n_chemical_formula_sum 'Li4 Mg4 N4'\n_cell_volume 127.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.1 0.25 0.53 1.0\n Mg Mg1 4 0.14 0.25 0.02 1.0\n N N2 4 0.12 0.75 0.77 1.0\n", + "cif_p1": "data_LiMgN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 5.04\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgN\n_chemical_formula_sum 'Li4 Mg4 N4'\n_cell_volume 127.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.53 0.1 1.0\n Li Li1 1 0.75 0.47 0.9 1.0\n Li Li2 1 0.75 0.03 0.4 1.0\n Li Li3 1 0.25 0.97 0.6 1.0\n Mg Mg8 1 0.25 0.48 0.64 1.0\n Mg Mg9 1 0.75 0.98 0.86 1.0\n Mg Mg10 1 0.25 0.02 0.14 1.0\n Mg Mg11 1 0.75 0.52 0.36 1.0\n N N4 1 0.75 0.77 0.12 1.0\n N N5 1 0.75 0.73 0.62 1.0\n N N6 1 0.25 0.23 0.88 1.0\n N N7 1 0.25 0.27 0.38 1.0\n", + "zmatrix": "Li\nLi 1 6.1\nLi 1 3.8 2 44\nLi 2 3.8 1 44 3 180\nMg 4 2.5 2 42 3 40\nMg 4 2.6 2 43 5 180\nMg 3 2.6 1 43 5 120\nMg 3 2.5 1 42 5 -60\nN 8 2.1 1 53 4 -91\nN 6 2.1 4 53 5 49\nN 5 2.1 2 53 10 176\nN 7 2.1 3 53 8 -49", + "mbid": "mb-log-kvrh-06822", + "atom_sequences": "Li Li Li Li Mg Mg Mg Mg N N N N", + "atom_sequences_plusplus": "Li Li Li Li Mg Mg Mg Mg N N N N 3.52 5.04 7.2 90 90 90", + "crystal_text_llm": "3.5 5.0 7.2\n90 90 90\nLi\n0.25 0.53 0.10\nLi\n0.75 0.47 0.90\nLi\n0.75 0.03 0.40\nLi\n0.25 0.97 0.60\nMg\n0.25 0.48 0.64\nMg\n0.75 0.98 0.86\nMg\n0.25 0.02 0.14\nMg\n0.75 0.52 0.36\nN\n0.75 0.77 0.12\nN\n0.75 0.73 0.62\nN\n0.25 0.23 0.88\nN\n0.25 0.27 0.38", + "slices": "Li Li Li Li Mg Mg Mg Mg N N N N 0 1 - o - 0 1 o o - 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 10 o o - 0 11 o o o 0 6 o o o 0 6 o + o 1 10 o o o 1 10 + o o 1 4 o o o 1 4 + o o 1 5 o - o 1 5 o o o 1 9 o o o 1 8 o o + 2 6 o o o 2 6 + o o 2 3 o - o 2 3 + - o 2 11 o o o 2 11 + o o 2 8 o - o 2 7 o - o 2 7 o o o 2 9 o - o 3 9 - o o 3 9 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o 3 11 o + o 3 10 o + o 4 9 - o o 4 9 o o o 4 11 o o o 4 10 o o o 5 10 o + o 5 10 + + o 5 9 o o o 5 8 o o + 6 8 - - o 6 8 o - o 6 10 o o - 6 11 o o o 7 11 o o o 7 11 + o o 7 8 o o o 7 9 o o o " + }, + { + "local_env": "P6_3/mmc\nMo (2b) [S][Mo]([S])([S])([S])([S])[S]\nS (4f) [S][Mo]12([S])[S]3[Mo]1([Mo]23([S])[S])([S])[S]", + "composition": "Mo2S4", + "cif_symmetrized": "data_MoS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 13.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 123.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.0 0.0 0.25 1.0\n S S1 4 0.33 0.67 0.36 1.0\n", + "cif_p1": "data_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 13.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 123.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 1.0 1.0 0.25 1.0\n Mo Mo1 1 0.0 0.0 0.75 1.0\n S S2 1 0.33 0.67 0.36 1.0\n S S3 1 0.67 0.33 0.64 1.0\n S S4 1 0.67 0.33 0.86 1.0\n S S5 1 0.33 0.67 0.14 1.0\n", + "zmatrix": "Mo\nMo 1 7.7\nS 1 2.4 2 30\nS 2 2.4 3 43 1 0\nS 2 2.4 4 81 3 -156\nS 1 2.4 3 81 4 156", + "mbid": "mb-log-kvrh-06823", + "atom_sequences": "Mo Mo S S S S", + "atom_sequences_plusplus": "Mo Mo S S S S 3.19 3.19 13.98 90 90 120", + "crystal_text_llm": "3.2 3.2 14.0\n90 90 120\nMo\n1.00 1.00 0.25\nMo\n0.00 0.00 0.75\nS\n0.33 0.67 0.36\nS\n0.67 0.33 0.64\nS\n0.67 0.33 0.86\nS\n0.33 0.67 0.14", + "slices": "Mo Mo S S S S 0 5 o o o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 2 + + o 1 3 - - o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o o o " + }, + { + "local_env": "I4/mmm\nZr (1a) [S][Zr]([S])([S])([S])([S])[S]\nS (2c) [Zr]S([Ba])([Ba])([Ba])([Ba])[Zr]\nBa (2e) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nS (2e) [Zr]S([Ba])([Ba])([Ba])([Ba])[Ba]", + "composition": "Ba2S4Zr", + "cif_symmetrized": "data_Ba2ZrS4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 15.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2ZrS4\n_chemical_formula_sum 'Ba4 Zr2 S8'\n_cell_volume 398.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.36 1.0\n Zr Zr1 2 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.0 0.16 1.0\n S S3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2ZrS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 8.7\n_cell_angle_alpha 106.74\n_cell_angle_beta 106.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ZrS4\n_chemical_formula_sum 'Ba2 Zr1 S4'\n_cell_volume 199.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba5 1 0.64 0.64 0.28 1.0\n Ba Ba6 1 0.36 0.36 0.72 1.0\n Zr Zr4 1 0.0 0.0 0.0 1.0\n S S0 1 0.0 0.5 0.0 1.0\n S S1 1 0.5 0.0 0.0 1.0\n S S2 1 0.84 0.84 0.67 1.0\n S S3 1 0.16 0.16 0.33 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nZr 1 4.2 2 77\nS 3 2.5 1 53 2 118\nS 3 2.5 1 53 4 124\nS 1 3.1 2 46 4 148\nS 3 2.6 2 0 1 180", + "mbid": "mb-log-kvrh-06837", + "atom_sequences": "Ba Ba Zr S S S S", + "atom_sequences_plusplus": "Ba Ba Zr S S S S 5.01 5.01 8.7 106 106 90", + "crystal_text_llm": "5.0 5.0 8.7\n106 106 89\nBa\n0.64 0.64 0.28\nBa\n0.36 0.36 0.72\nZr\n0.00 0.00 0.00\nS\n0.00 0.50 0.00\nS\n0.50 0.00 0.00\nS\n0.84 0.84 0.67\nS\n0.16 0.16 0.33", + "slices": "Ba Ba Zr S S S S 0 4 o o o 0 4 o + o 0 3 o o o 0 3 + o o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 2 5 - - - 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 6 o o o 3 5 - o - 3 5 - - - 3 6 o + o 3 6 o o o 4 5 o - - 4 5 - - - 4 6 + o o 4 6 o o o " + }, + { + "local_env": "P6_3mc\nYb (2a) [Ge]12[Cu@@]34[Yb]5672[Cu@]21[Yb]184([Cu@@]7([Ge]35)[Ge]62)[Ge@]23[Cu]4[Ge@@]58[Yb]6734[Ge@@]1([Cu]26)[Cu]57\nGe (2b) [Yb]12[Cu]345[Yb@@]61[Cu]172[Ge@@]25[Yb]587[Cu]6[Yb@@]64[Yb]3[Cu]286[Yb]15\nCu (2b) [Yb]12[Yb]3[Ge]4[Yb@@]56[Ge@@]71[Cu]1835[Ge@]32[Yb]2[Yb]413[Ge@@]82[Yb]67", + "composition": "Cu2Ge2Yb2", + "cif_symmetrized": "data_YbCuGe\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.74 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_YbCuGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 1.0 1.0\n Yb Yb1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.24 1.0\n Cu Cu3 1 0.33 0.67 0.74 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nCu 2 3.1 1 126\nCu 2 3.0 1 56 3 -60\nGe 4 2.5 1 65 2 -73\nGe 3 2.5 2 65 4 -62", + "mbid": "mb-log-kvrh-06838", + "atom_sequences": "Yb Yb Cu Cu Ge Ge", + "atom_sequences_plusplus": "Yb Yb Cu Cu Ge Ge 4.3 4.3 7.04 90 90 120", + "crystal_text_llm": "4.3 4.3 7.0\n90 90 119\nYb\n0.00 0.00 1.00\nYb\n0.00 0.00 0.50\nCu\n0.67 0.33 0.24\nCu\n0.33 0.67 0.74\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", + "slices": "Yb Yb Cu Cu Ge Ge 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o + 0 2 - - + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]\nCu (2c) [O][Cu][O]\nO (4f) [Fe]O[Cu].[Fe][Fe]", + "composition": "Cu2Fe2O4", + "cif_symmetrized": "data_FeCuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 11.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural FeCuO2\n_chemical_formula_sum 'Fe2 Cu2 O4'\n_cell_volume 93.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.41 1.0\n", + "cif_p1": "data_FeCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 11.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuO2\n_chemical_formula_sum 'Fe2 Cu2 O4'\n_cell_volume 93.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.0 0.0 0.5 1.0\n Fe Fe5 1 0.0 0.0 0.0 1.0\n Cu Cu6 1 0.67 0.33 0.75 1.0\n Cu Cu7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.41 1.0\n O O1 1 0.67 0.33 0.91 1.0\n O O2 1 0.67 0.33 0.59 1.0\n O O3 1 0.33 0.67 0.09 1.0\n", + "zmatrix": "Fe\nFe 1 5.8\nCu 1 3.4 2 148\nCu 1 3.4 2 32 3 60\nO 4 1.8 1 32 3 -34\nO 3 1.8 1 148 5 130\nO 3 1.8 1 32 5 -50\nO 4 1.8 2 32 5 -180", + "mbid": "mb-log-kvrh-06844", + "atom_sequences": "Fe Fe Cu Cu O O O O", + "atom_sequences_plusplus": "Fe Fe Cu Cu O O O O 3.07 3.07 11.55 90 90 120", + "crystal_text_llm": "3.1 3.1 11.5\n90 90 120\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nO\n0.33 0.67 0.41\nO\n0.67 0.33 0.91\nO\n0.67 0.33 0.59\nO\n0.33 0.67 0.09", + "slices": "Fe Fe Cu Cu O O O O 0 4 - - o 0 4 o o o 0 4 o - o 0 6 - o o 0 6 - - o 0 6 o o o 1 7 - - o 1 7 o o o 1 7 o - o 1 5 - o - 1 5 - - - 1 5 o o - 2 6 o o o 2 5 o o o 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Hg]1=[Hg][Hg]2[Hg@]([Hg]=[Hg]1)([Sr]2)[Sr][Hg@]12[Hg]=[Hg][Hg]([Sr]2)[Hg]=[Hg]1\nHg (2d) [Hg][Sr][Hg]12[Sr][Hg]32([Sr]1)([Sr][Hg])[Hg]1[Sr][Hg]3[Sr]1", + "composition": "Hg2Sr", + "cif_symmetrized": "data_SrHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrHg2\n_chemical_formula_sum 'Sr1 Hg2'\n_cell_volume 90.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SrHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHg2\n_chemical_formula_sum 'Sr1 Hg2'\n_cell_volume 90.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.67 0.33 0.5 1.0\n Hg Hg2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Sr\nHg 1 3.6\nHg 2 2.9 1 66", + "mbid": "mb-log-kvrh-06847", + "atom_sequences": "Sr Hg Hg", + "atom_sequences_plusplus": "Sr Hg Hg 5.09 5.09 4.04 90 90 120", + "crystal_text_llm": "5.1 5.1 4.0\n90 90 120\nSr\n0.00 0.00 0.00\nHg\n0.67 0.33 0.50\nHg\n0.33 0.67 0.50", + "slices": "Sr Hg Hg 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 0 o o + 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Pm-3m\nNb (1a) [Ir]1234[Ir]567[Ir]891[Nb]1%1045[Ir]45%11[Ir@@]%122[Ir@]23[Ir@@]37[Ir@]76[Ir@]8([Ir@@]94%12)[Ir]%10%117[Ir]1523\nIr (3c) [Ir@]123[Ir@]45[Nb]673[Ir]389[Nb@@]%102[Ir@]21[Ir@]14[Nb]4%115[Ir]568[Ir]6794[Nb]421[Ir@@]3%10[Ir]%11564", + "composition": "Ir3Nb", + "cif_symmetrized": "data_NbIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NbIr3\n_chemical_formula_sum 'Nb1 Ir3'\n_cell_volume 60.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NbIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbIr3\n_chemical_formula_sum 'Nb1 Ir3'\n_cell_volume 60.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Nb\nIr 1 2.8\nIr 2 2.8 1 60\nIr 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-06850", + "atom_sequences": "Nb Ir Ir Ir", + "atom_sequences_plusplus": "Nb Ir Ir Ir 3.93 3.93 3.93 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nNb\n0.00 0.00 0.00\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Nb Ir Ir Ir 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nNa (2b) [Na][Na].[Na][Na].[Na][Na].[Na][As].[As].[As]\nAs (2c) [Na][As]([Na])[Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na]\nNa (4f) [Na][As]([Na])[Na].[Na][As][Na].[Na][As].[Na][As].[Na]", + "composition": "As2Na6", + "cif_symmetrized": "data_Na3As\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Na3As\n_chemical_formula_sum 'Na6 As2'\n_cell_volume 204.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.33 0.67 0.92 1.0\n Na Na1 2 0.0 0.0 0.25 1.0\n As As2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Na3As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3As\n_chemical_formula_sum 'Na6 As2'\n_cell_volume 204.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33 0.67 0.92 1.0\n Na Na1 1 0.67 0.33 0.42 1.0\n Na Na2 1 0.0 0.0 0.25 1.0\n Na Na3 1 0.0 0.0 0.75 1.0\n Na Na4 1 0.33 0.67 0.58 1.0\n Na Na5 1 0.67 0.33 0.08 1.0\n As As6 1 0.67 0.33 0.75 1.0\n As As7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Na\nNa 1 5.4\nNa 2 3.3 1 99\nNa 1 3.3 2 51 3 48\nNa 1 3.1 2 33 4 -99\nNa 2 3.1 3 62 5 -128\nAs 4 2.9 2 45 1 -50\nAs 3 2.9 5 45 2 -91", + "mbid": "mb-log-kvrh-06881", + "atom_sequences": "Na Na Na Na Na Na As As", + "atom_sequences_plusplus": "Na Na Na Na Na Na As As 5.1 5.1 9.08 90 90 120", + "crystal_text_llm": "5.1 5.1 9.1\n90 90 120\nNa\n0.33 0.67 0.92\nNa\n0.67 0.33 0.42\nNa\n0.00 0.00 0.25\nNa\n0.00 0.00 0.75\nNa\n0.33 0.67 0.58\nNa\n0.67 0.33 0.08\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25", + "slices": "Na Na Na Na Na Na As As 0 6 - o o 0 6 o o o 0 6 o + o 0 5 - o + 0 5 o o + 0 5 o + + 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 0 7 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 7 o o o 1 7 o - o 1 7 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 1 6 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 6 - o o 3 6 - - o 3 6 o o o 4 6 - o o 4 6 o o o 4 6 o + o 4 7 o o o 5 7 o o o 5 7 o - o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "P6_3/mmc\nTb (2c) [Cd]12[Cd]3[Cd]1[Tb]14([Cd]23)([Cd]2[Cd]3[Cd]1[Cd]23)[Cd]1[Cd]2[Cd]4[Cd]12\nCd (6h) [Cd]12[Tb]345[Cd]6[Tb]781[Cd]19%105[Cd]5%113[Tb@@]32[Cd]28%10[Cd]879[Tb@@]76[Cd]415[Cd@]87[Cd@@]%1132", + "composition": "Cd6Tb2", + "cif_symmetrized": "data_TbCd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.67\n_cell_length_b 6.67\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TbCd3\n_chemical_formula_sum 'Tb2 Cd6'\n_cell_volume 192.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.33 0.67 0.25 1.0\n Cd Cd1 6 0.16 0.32 0.75 1.0\n", + "cif_p1": "data_TbCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67\n_cell_length_b 6.67\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCd3\n_chemical_formula_sum 'Tb2 Cd6'\n_cell_volume 192.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.33 0.67 0.25 1.0\n Tb Tb7 1 0.67 0.33 0.75 1.0\n Cd Cd0 1 0.84 0.68 0.25 1.0\n Cd Cd1 1 0.16 0.84 0.75 1.0\n Cd Cd2 1 0.68 0.84 0.75 1.0\n Cd Cd3 1 0.32 0.16 0.25 1.0\n Cd Cd4 1 0.84 0.16 0.25 1.0\n Cd Cd5 1 0.16 0.32 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 4.6\nCd 2 3.2 1 47\nCd 1 3.2 3 122 2 60\nCd 3 3.1 1 59 2 -59\nCd 2 3.2 1 47 3 -95\nCd 2 3.2 6 65 3 -73\nCd 6 3.1 1 59 2 59", + "mbid": "mb-log-kvrh-06884", + "atom_sequences": "Tb Tb Cd Cd Cd Cd Cd Cd", + "atom_sequences_plusplus": "Tb Tb Cd Cd Cd Cd Cd Cd 6.67 6.67 5.0 90 90 120", + "crystal_text_llm": "6.7 6.7 5.0\n90 90 119\nTb\n0.33 0.67 0.25\nTb\n0.67 0.33 0.75\nCd\n0.84 0.68 0.25\nCd\n0.16 0.84 0.75\nCd\n0.68 0.84 0.75\nCd\n0.32 0.16 0.25\nCd\n0.84 0.16 0.25\nCd\n0.16 0.32 0.75", + "slices": "Tb Tb Cd Cd Cd Cd Cd Cd 0 7 o o - 0 7 o o o 0 6 - o o 0 6 o + o 0 3 o o - 0 3 o o o 0 5 o + o 0 5 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 + o o 1 3 o - o 1 3 + o o 1 4 o o o 1 4 o - o 1 6 o o o 1 6 o o + 1 2 o o o 1 2 o o + 2 5 o o o 2 5 + + o 2 4 o o - 2 4 o o o 2 6 o + o 2 6 o o o 2 3 + o - 2 3 + o o 3 7 o + o 3 7 o o o 3 4 - o o 3 4 o o o 3 5 o + o 3 5 o + + 4 7 o o o 4 7 + + o 4 6 o + o 4 6 o + + 5 7 o o - 5 7 o o o 5 6 - o o 5 6 o o o 6 7 + o - 6 7 + o o " + }, + { + "local_env": "P4/nmm\nRu (2a) [Ce]1[Ru]234[Ce][Ru@@]56[Si]3[Ru]3784[Ru]41([Si]23)[Ce][Ru@]([Si]74)([Si]58)[Ce]6\nH (2b) [Ce]1[Si][CeH][Si]1.[CeH2]1[Si][CeH2][Si]1\nSi (2c) [Ce]1[Ru]234[Ru]561[Si]14[Ru]43([CeH]2)[Ru]61([CeH]5)[CeH2]4\nCe (2c) [Si]1[Ru@@]23[Ru@]41[Si][Ru]154[Ru]3([Si]2)([Si]1)[CeH4]5", + "composition": "Ce2H2Ru2Si2", + "cif_symmetrized": "data_CeSiHRu\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeSiHRu\n_chemical_formula_sum 'Ce2 Si2 H2 Ru2'\n_cell_volume 126.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.33 1.0\n Si Si1 2 0.0 0.5 0.84 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n H H3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CeSiHRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSiHRu\n_chemical_formula_sum 'Ce2 Si2 H2 Ru2'\n_cell_volume 126.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.25 0.67 1.0\n Ce Ce1 1 0.75 0.75 0.33 1.0\n Si Si2 1 0.25 0.25 0.16 1.0\n Si Si3 1 0.75 0.75 0.84 1.0\n H H4 1 0.75 0.25 0.5 1.0\n H H5 1 0.25 0.75 0.5 1.0\n Ru Ru6 1 0.75 0.25 0.0 1.0\n Ru Ru7 1 0.25 0.75 1.0 1.0\n", + "zmatrix": "Ce\nCe 1 3.8\nSi 2 3.2 1 62\nSi 1 3.2 2 62 3 -180\nH 2 2.4 1 38 3 -90\nH 1 2.4 2 38 5 -180\nRu 3 2.4 2 67 5 -97\nRu 4 2.4 1 67 6 97", + "mbid": "mb-log-kvrh-06886", + "atom_sequences": "Ce Ce Si Si H H Ru Ru", + "atom_sequences_plusplus": "Ce Ce Si Si H H Ru Ru 4.17 4.17 7.23 90 90 90", + "crystal_text_llm": "4.2 4.2 7.2\n89 90 89\nCe\n0.25 0.25 0.67\nCe\n0.75 0.75 0.33\nSi\n0.25 0.25 0.16\nSi\n0.75 0.75 0.84\nH\n0.75 0.25 0.50\nH\n0.25 0.75 0.50\nRu\n0.75 0.25 0.00\nRu\n0.25 0.75 1.00", + "slices": "Ce Ce Si Si H H Ru Ru 0 5 o - o 0 5 o o o 0 4 - o o 0 4 o o o 1 4 o o o 1 4 o + o 1 5 o o o 1 5 + o o 2 7 o - - 2 7 o o - 2 6 - o o 2 6 o o o 3 6 o o + 3 6 o + + 3 7 o o o 3 7 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2b) [C][C]([C])[C]\nC (2d) [C][C]([C])[C]", + "composition": "C4", + "cif_symmetrized": "data_C\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural C\n_chemical_formula_sum C4\n_cell_volume 45.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 2 0.0 0.0 0.25 1.0\n C C1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C4\n_cell_volume 45.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0 0.0 0.25 1.0\n C C1 1 0.0 0.0 0.75 1.0\n C C2 1 0.67 0.33 0.25 1.0\n C C3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "C\nC 1 4.3\nC 1 1.4 2 90\nC 2 1.4 3 81 1 -119", + "mbid": "mb-log-kvrh-06887", + "atom_sequences": "C C C C", + "atom_sequences_plusplus": "C C C C 2.47 2.47 8.69 90 90 120", + "crystal_text_llm": "2.5 2.5 8.7\n90 90 119\nC\n0.00 0.00 0.25\nC\n0.00 0.00 0.75\nC\n0.67 0.33 0.25\nC\n0.33 0.67 0.75", + "slices": "C C C C 0 2 - - o 0 2 - o o 0 2 o o o 1 3 - - o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nEu (1b) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ti]O[Ti]", + "composition": "EuO3Ti", + "cif_symmetrized": "data_EuTiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuTiO3\n_chemical_formula_sum 'Eu1 Ti1 O3'\n_cell_volume 60.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5 0.5 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_EuTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuTiO3\n_chemical_formula_sum 'Eu1 Ti1 O3'\n_cell_volume 60.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5 0.5 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Eu\nTi 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", + "mbid": "mb-log-kvrh-06897", + "atom_sequences": "Eu Ti O O O", + "atom_sequences_plusplus": "Eu Ti O O O 3.92 3.92 3.92 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nEu\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Eu Ti O O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Cmcm\nNa (2c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (4d) [O][Ta]([O])([O])([O])([O])[O]\nO (4e) [Na][Ta]O[Ta][Na]\nO (4f) [Ta]O[Ta]([Na])[Na].[Na]\nO (4g) [Na][Ta]O[Ta][Na]", + "composition": "Na4O12Ta4", + "cif_symmetrized": "data_NaTaO3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.82\n_cell_length_b 7.89\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NaTaO3\n_chemical_formula_sum 'Na8 Ta8 O24'\n_cell_volume 488.08\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.01 0.75 1.0\n Na Na1 4 0.0 0.5 0.25 1.0\n Ta Ta2 8 0.25 0.25 0.0 1.0\n O O3 8 0.0 0.21 0.04 1.0\n O O4 8 0.21 0.5 0.0 1.0\n O O5 8 0.21 0.24 0.75 1.0\n", + "cif_p1": "data_NaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaO3\n_chemical_formula_sum 'Na4 Ta4 O12'\n_cell_volume 244.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.99 0.01 0.75 1.0\n Na Na13 1 0.01 0.99 0.25 1.0\n Na Na14 1 0.5 0.5 0.75 1.0\n Na Na15 1 0.5 0.5 0.25 1.0\n Ta Ta16 1 0.5 0.0 0.0 1.0\n Ta Ta17 1 0.5 0.0 0.5 1.0\n Ta Ta18 1 0.0 0.5 0.0 1.0\n Ta Ta19 1 0.0 0.5 0.5 1.0\n O O0 1 0.97 0.46 0.75 1.0\n O O1 1 0.03 0.54 0.25 1.0\n O O2 1 0.46 0.97 0.25 1.0\n O O3 1 0.54 0.03 0.75 1.0\n O O4 1 0.21 0.79 0.54 1.0\n O O5 1 0.79 0.21 0.04 1.0\n O O6 1 0.79 0.21 0.46 1.0\n O O7 1 0.21 0.79 0.96 1.0\n O O8 1 0.29 0.29 0.0 1.0\n O O9 1 0.71 0.71 0.5 1.0\n O O10 1 0.71 0.71 0.0 1.0\n O O11 1 0.29 0.29 0.5 1.0\n", + "zmatrix": "Na\nNa 1 8.7\nNa 1 3.9 2 27\nNa 2 3.9 3 46 1 0\nTa 4 3.4 2 125 1 135\nTa 1 3.4 4 36 3 91\nTa 2 3.4 4 56 5 0\nTa 2 3.4 3 36 4 91\nO 1 2.5 3 42 6 135\nO 8 2.0 7 8 2 -35\nO 2 2.5 4 42 10 -180\nO 6 2.0 1 47 3 -54\nO 8 2.0 2 55 3 15\nO 5 2.0 4 56 6 -106\nO 6 2.0 1 55 4 15\nO 3 2.8 13 74 8 -102\nO 7 2.0 5 9 4 45\nO 4 2.6 3 40 13 90\nO 4 2.6 14 63 11 8\nO 8 2.0 6 9 4 -45", + "mbid": "mb-log-kvrh-06911", + "atom_sequences": "Na Na Na Na Ta Ta Ta Ta O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Ta Ta Ta Ta O O O O O O O O O O O O 5.56 5.56 7.9 90 90 90", + "crystal_text_llm": "5.6 5.6 7.9\n90 90 90\nNa\n0.99 0.01 0.75\nNa\n0.01 0.99 0.25\nNa\n0.50 0.50 0.75\nNa\n0.50 0.50 0.25\nTa\n0.50 0.00 0.00\nTa\n0.50 0.00 0.50\nTa\n0.00 0.50 0.00\nTa\n0.00 0.50 0.50\nO\n0.97 0.46 0.75\nO\n0.03 0.54 0.25\nO\n0.46 0.97 0.25\nO\n0.54 0.03 0.75\nO\n0.21 0.79 0.54\nO\n0.79 0.21 0.04\nO\n0.79 0.21 0.46\nO\n0.21 0.79 0.96\nO\n0.29 0.29 0.00\nO\n0.71 0.71 0.50\nO\n0.71 0.71 0.00\nO\n0.29 0.29 0.50", + "slices": "Na Na Na Na Ta Ta Ta Ta O O O O O O O O O O O O 0 17 o - o 0 18 o - + 0 8 o - o 0 8 o o o 0 14 o o o 0 13 o o + 0 11 o o o 0 11 + o o 0 12 + - o 0 15 + - o 0 19 + o o 0 16 + o + 1 18 - o o 1 17 - o o 1 10 - o o 1 10 o o o 1 13 - + o 1 14 - + o 1 15 o o - 1 12 o o o 1 9 o o o 1 9 o + o 1 16 o + o 1 19 o + o 2 19 o o o 2 16 o o + 2 8 - o o 2 8 o o o 2 12 o o o 2 15 o o o 2 11 o o o 2 11 o + o 2 17 o o o 2 18 o o + 3 16 o o o 3 19 o o o 3 10 o - o 3 10 o o o 3 9 o o o 3 9 + o o 3 13 o o o 3 14 o o o 3 18 o o o 3 17 o o o 4 15 o - - 4 10 o - o 4 16 o o o 4 18 o - o 4 11 o o - 4 13 o o o 5 10 o - o 5 12 o - o 5 19 o o o 5 17 o - o 5 14 o o o 5 11 o o o 6 8 - o - 6 13 - o o 6 18 - o o 6 16 o o o 6 15 o o - 6 9 o o o 7 14 - o o 7 8 - o o 7 17 - o o 7 19 o o o 7 9 o o o 7 12 o o o " + }, + { + "local_env": "Pnma\nS (4c) S1[Sm]234S[Sm@@]56[Sm@@]71[S]145[Sm@@]7(S2)[Sm@]61S3\nAs (4c) [As]1[Sm]2[Sm]3[As][Sm]1[Sm@]14[As]2[As]4[As]31\nSm (4c) [As][As]([Sm]([S])([S])([S])([S])[S])[As].[As]", + "composition": "As4S4Sm4", + "cif_symmetrized": "data_SmAsS\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 17.37\n_cell_length_b 3.89\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SmAsS\n_chemical_formula_sum 'Sm4 As4 S4'\n_cell_volume 265.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.15 0.75 0.75 1.0\n As As1 4 0.0 0.75 0.28 1.0\n S S2 4 0.19 0.25 0.25 1.0\n", + "cif_p1": "data_SmAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.93\n_cell_length_c 17.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAsS\n_chemical_formula_sum 'Sm4 As4 S4'\n_cell_volume 265.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.25 0.25 0.85 1.0\n Sm Sm1 1 0.75 0.75 0.65 1.0\n Sm Sm2 1 0.75 0.75 0.15 1.0\n Sm Sm3 1 0.25 0.25 0.35 1.0\n As As4 1 0.25 0.78 0.5 1.0\n As As5 1 0.75 0.22 0.5 1.0\n As As6 1 0.25 0.72 1.0 1.0\n As As7 1 0.75 0.28 0.0 1.0\n S S8 1 0.25 0.25 0.69 1.0\n S S9 1 0.25 0.25 0.19 1.0\n S S10 1 0.75 0.75 0.31 1.0\n S S11 1 0.75 0.75 0.81 1.0\n", + "zmatrix": "Sm\nSm 1 4.5\nSm 2 8.7 1 143\nSm 3 4.5 2 37 1 0\nAs 2 3.2 4 27 3 86\nAs 5 2.9 4 62 2 0\nAs 1 3.1 2 113 5 -123\nAs 3 3.1 4 113 6 123\nS 2 2.8 1 38 6 29\nS 3 2.9 4 38 8 27\nS 4 2.8 3 38 10 179\nS 1 2.9 2 38 9 -179", + "mbid": "mb-log-kvrh-06917", + "atom_sequences": "Sm Sm Sm Sm As As As As S S S S", + "atom_sequences_plusplus": "Sm Sm Sm Sm As As As As S S S S 3.89 3.93 17.37 90 90 90", + "crystal_text_llm": "3.9 3.9 17.4\n90 90 90\nSm\n0.25 0.25 0.85\nSm\n0.75 0.75 0.65\nSm\n0.75 0.75 0.15\nSm\n0.25 0.25 0.35\nAs\n0.25 0.78 0.50\nAs\n0.75 0.22 0.50\nAs\n0.25 0.72 1.00\nAs\n0.75 0.28 0.00\nS\n0.25 0.25 0.69\nS\n0.25 0.25 0.19\nS\n0.75 0.75 0.31\nS\n0.75 0.75 0.81", + "slices": "As As S S Sm Sm 0 1 - o + 0 1 - + + 0 1 o o + 0 1 o + + 0 5 - o + 0 5 o o + 0 4 o o o 0 4 o + o 1 4 o o - 1 4 + o - 1 5 o - o 1 5 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o 3 5 o o o " + }, + { + "local_env": "I-42d\nCr (4a) [N][Cr]([N])([N])[N]\nLi (4b) [Li][N].[N].[N].[N]\nN (8d) [Li][N]([Cr])([Cr])[Li]", + "composition": "Cr4Li4N8", + "cif_symmetrized": "data_LiCrN2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural LiCrN2\n_chemical_formula_sum 'Li4 Cr4 N8'\n_cell_volume 179.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Cr Cr1 4 0.0 0.0 0.0 1.0\n N N2 8 0.19 0.25 0.12 1.0\n", + "cif_p1": "data_LiCrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrN2\n_chemical_formula_sum 'Li4 Cr4 N8'\n_cell_volume 179.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.75 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Li Li2 1 0.5 0.0 0.25 1.0\n Li Li3 1 0.0 0.0 0.5 1.0\n Cr Cr4 1 0.5 0.0 0.75 1.0\n Cr Cr5 1 0.5 0.5 0.5 1.0\n Cr Cr6 1 0.0 0.5 0.25 1.0\n Cr Cr7 1 0.0 0.0 0.0 1.0\n N N8 1 0.75 0.19 0.88 1.0\n N N9 1 0.25 0.81 0.88 1.0\n N N10 1 0.31 0.25 0.62 1.0\n N N11 1 0.69 0.75 0.62 1.0\n N N12 1 0.25 0.69 0.38 1.0\n N N13 1 0.75 0.31 0.38 1.0\n N N14 1 0.81 0.75 0.12 1.0\n N N15 1 0.19 0.25 0.12 1.0\n", + "zmatrix": "Li\nLi 1 6.7\nLi 2 3.1 1 51\nLi 3 3.1 1 31 2 -122\nCr 4 3.1 1 63 3 68\nCr 3 3.1 1 31 5 -90\nCr 2 3.1 4 31 6 -90\nCr 3 3.1 7 59 2 -75\nN 5 1.8 6 92 1 -96\nN 1 2.1 6 86 9 68\nN 5 1.8 6 29 4 -34\nN 6 1.8 11 108 10 32\nN 6 1.8 7 29 11 -130\nN 6 1.8 3 41 13 -121\nN 2 2.1 14 57 13 89\nN 7 1.8 8 29 3 34", + "mbid": "mb-log-kvrh-06921", + "atom_sequences": "Li Li Li Li Cr Cr Cr Cr N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Cr Cr Cr Cr N N N N N N N N 4.61 4.61 8.44 90 90 90", + "crystal_text_llm": "4.6 4.6 8.4\n90 90 90\nLi\n0.00 0.50 0.75\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.25\nLi\n0.00 0.00 0.50\nCr\n0.50 0.00 0.75\nCr\n0.50 0.50 0.50\nCr\n0.00 0.50 0.25\nCr\n0.00 0.00 0.00\nN\n0.75 0.19 0.88\nN\n0.25 0.81 0.88\nN\n0.31 0.25 0.62\nN\n0.69 0.75 0.62\nN\n0.25 0.69 0.38\nN\n0.75 0.31 0.38\nN\n0.81 0.75 0.12\nN\n0.19 0.25 0.12", + "slices": "Cr Cr Li Li N N N N 0 5 o o o 0 6 - o o 0 7 o o o 0 4 o + o 1 6 - - o 1 4 - o - 1 5 o - - 1 7 o o o 2 4 o o o 2 7 o o o 2 6 o - o 2 5 + o o 3 7 o o o 3 5 o o - 3 4 o o - 3 6 o o o " + }, + { + "local_env": "Pm-3m\nW (2a) [O][W]([O])([O])([O])([O])[O]\nO (2d) [W]O[W]\nO (4d) [W]O[W]", + "composition": "O6W2", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W1 O3'\n_cell_volume 57.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n O O1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W2 O6'\n_cell_volume 115.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n W W1 1 0.0 0.0 0.5 1.0\n O O2 1 0.0 0.0 0.25 1.0\n O O3 1 0.0 0.0 0.75 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.0 0.5 0.5 1.0\n O O6 1 0.5 0.0 0.0 1.0\n O O7 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "W\nW 1 3.9\nO 2 1.9 1 0\nO 2 1.9 3 180 1 0\nO 1 1.9 3 90 2 0\nO 2 1.9 3 90 4 0\nO 1 1.9 5 90 3 -90\nO 2 1.9 6 90 3 90", + "mbid": "mb-log-kvrh-06922", + "atom_sequences": "W W O O O O O O", + "atom_sequences_plusplus": "W W O O O O O O 3.86 3.86 7.73 90 90 90", + "crystal_text_llm": "3.9 3.9 7.7\n90 90 90\nW\n0.00 0.00 0.00\nW\n0.00 0.00 0.50\nO\n0.00 0.00 0.25\nO\n0.00 0.00 0.75\nO\n0.00 0.50 0.00\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.00\nO\n0.50 0.00 0.50", + "slices": "O O O W 0 3 o o o 0 3 o o + 1 3 o o o 1 3 o + o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Al]1234[Pr]5678[Al]9%10%11[Ni]%12%132[Ni]2%141[Al]1%155[Ni]5%163[Ni]349[Pr]49%17%16[Ni]%16%155[Al]5%158[Ni]821[Pr]12%12%14[Ni]%12%10%13[Al]%10%136[Ni]%1134[Ni]39%10[Al]47([Ni]1%12%13[Ni]%15824)[Ni]%17%1653\nAl (2c) [Ni]1234[Ni]567[Ni]891[Pr]12[Ni]2%10%11[Al]%12468[Ni]41%10[Pr]35[Ni]%11%124[Pr]792\nNi (3g) [Ni]1234[Pr]567[Pr]891[Al]1%103[Ni]3%11%122[Al]245[Pr]453[Al]3%137[Ni]7%1468[Al]69([Pr]1%114[Ni]5%13%146)[Ni]%10%12237", + "composition": "Al2Ni3Pr", + "cif_symmetrized": "data_PrAl2Ni3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrAl2Ni3\n_chemical_formula_sum 'Pr1 Al2 Ni3'\n_cell_volume 93.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.0 1.0\n Ni Ni2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrAl2Ni3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAl2Ni3\n_chemical_formula_sum 'Pr1 Al2 Ni3'\n_cell_volume 93.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.33 0.67 0.0 1.0\n Al Al1 1 0.67 0.33 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.5 0.5 0.5 1.0\n Ni Ni4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Pr\nAl 1 3.1\nAl 1 3.1 2 60\nNi 3 2.5 1 72 2 125\nNi 2 2.5 3 51 4 35\nNi 2 2.5 5 66 1 78", + "mbid": "mb-log-kvrh-06923", + "atom_sequences": "Pr Al Al Ni Ni Ni", + "atom_sequences_plusplus": "Pr Al Al Ni Ni Ni 5.32 5.32 3.83 90 90 120", + "crystal_text_llm": "5.3 5.3 3.8\n90 90 119\nPr\n0.00 0.00 0.00\nAl\n0.33 0.67 0.00\nAl\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50\nNi\n0.00 0.50 0.50", + "slices": "Pr Al Al Ni Ni Ni 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P-42m\nHg (1a) I[Hg](I)(I)I\nAg (2f) I[Ag](I)(I)I\nI (4n) [Ag]I.[Ag].[Hg]", + "composition": "Ag2HgI4", + "cif_symmetrized": "data_Ag2HgI4\n_symmetry_space_group_name_H-M P-42m\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 111\n_chemical_formula_structural Ag2HgI4\n_chemical_formula_sum 'Ag2 Hg1 I4'\n_cell_volume 280.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.0 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n I I2 4 0.26 0.26 0.24 1.0\n", + "cif_p1": "data_Ag2HgI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2HgI4\n_chemical_formula_sum 'Ag2 Hg1 I4'\n_cell_volume 280.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.0 0.0 1.0\n I I3 1 0.74 0.74 0.24 1.0\n I I4 1 0.26 0.74 0.76 1.0\n I I5 1 0.26 0.26 0.24 1.0\n I I6 1 0.74 0.26 0.76 1.0\n", + "zmatrix": "Ag\nAg 1 4.6\nHg 1 4.6 2 60\nI 1 5.4 2 64 3 -105\nI 1 2.9 4 59 2 104\nI 1 2.9 2 36 3 -39\nI 2 2.9 5 56 4 76", + "mbid": "mb-log-kvrh-06929", + "atom_sequences": "Ag Ag Hg I I I I", + "atom_sequences_plusplus": "Ag Ag Hg I I I I 6.57 6.57 6.5 90 90 90", + "crystal_text_llm": "6.6 6.6 6.5\n90 90 90\nAg\n0.00 0.50 0.50\nAg\n0.50 0.00 0.50\nHg\n0.00 0.00 0.00\nI\n0.74 0.74 0.24\nI\n0.26 0.74 0.76\nI\n0.26 0.26 0.24\nI\n0.74 0.26 0.76", + "slices": "Ag Ag Hg I I I I 0 6 - o o 0 3 - o o 0 5 o o o 0 4 o o o 1 4 o - o 1 5 o o o 1 3 o - o 1 6 o o o 2 3 - - o 2 6 - o - 2 4 o - - 2 5 o o o " + }, + { + "local_env": "P-3m1\nMg (1a) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2d) [Mg]Cl.[Mg].[Mg]", + "composition": "Cl2Mg", + "cif_symmetrized": "data_MgCl2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 75.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 2 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_MgCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 75.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.33 0.67 0.21 1.0\n Cl Cl2 1 0.67 0.33 0.79 1.0\n", + "zmatrix": "Mg\nCl 1 2.5\nCl 2 4.2 1 105", + "mbid": "mb-log-kvrh-06936", + "atom_sequences": "Mg Cl Cl", + "atom_sequences_plusplus": "Mg Cl Cl 3.68 3.68 6.42 90 90 120", + "crystal_text_llm": "3.7 3.7 6.4\n90 90 120\nMg\n0.00 0.00 0.00\nCl\n0.33 0.67 0.21\nCl\n0.67 0.33 0.79", + "slices": "Mg Cl Cl 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "P4/mmm\nPt (2a) [V@@]123[V@]45[Pt]673[Pt]389%10[Pt]%11%122[V@]21[V@@]14[Pt]453[V@@]37[V]69%12[V@@]5%11[Pt]821[V]%10435\nV (2d) [Pt@]123[Pt@]45[V]672[Pt@]28[V]9%105[Pt@]54[Pt@]41[V]1%113[Pt@@]62[Pt]23%11[V]654[V]7912[Pt]8%1036", + "composition": "Pt2V2", + "cif_symmetrized": "data_VPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.7\n_cell_length_b 2.7\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural VPt\n_chemical_formula_sum 'V1 Pt1'\n_cell_volume 28.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_VPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPt\n_chemical_formula_sum 'V2 Pt2'\n_cell_volume 57.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.0 0.5 1.0\n V V1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "V\nV 1 2.7\nPt 1 2.7 2 60\nPt 3 2.7 1 60 2 -71", + "mbid": "mb-log-kvrh-06944", + "atom_sequences": "V V Pt Pt", + "atom_sequences_plusplus": "V V Pt Pt 3.82 3.82 3.92 90 90 90", + "crystal_text_llm": "3.8 3.8 3.9\n90 90 90\nV\n0.50 0.00 0.50\nV\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00", + "slices": "Pt V 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o o - 0 1 o - o 0 1 o - - 0 1 - o o 0 1 - - o 0 1 - o - 0 1 - - - 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Cmcm\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nSe (2c) [O][Se][O].[O].[O]\nO (4f) [Mg]O[Se]\nO (4g) [Mg]O[Se].[Mg]", + "composition": "Mg2O8Se2", + "cif_symmetrized": "data_MgSeO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.5\n_cell_length_b 8.35\n_cell_length_c 6.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural MgSeO4\n_chemical_formula_sum 'Mg4 Se4 O16'\n_cell_volume 306.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Se Se1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.24 0.04 1.0\n O O3 8 0.25 0.47 0.25 1.0\n", + "cif_p1": "data_MgSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 6.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSeO4\n_chemical_formula_sum 'Mg2 Se2 O8'\n_cell_volume 153.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.0 0.0 0.0 1.0\n Mg Mg9 1 0.0 0.0 0.5 1.0\n Se Se10 1 0.35 0.65 0.75 1.0\n Se Se11 1 0.65 0.35 0.25 1.0\n O O0 1 0.22 0.28 0.75 1.0\n O O1 1 0.78 0.72 0.25 1.0\n O O2 1 0.28 0.22 0.25 1.0\n O O3 1 0.72 0.78 0.75 1.0\n O O4 1 0.24 0.76 0.96 1.0\n O O5 1 0.76 0.24 0.46 1.0\n O O6 1 0.76 0.24 0.04 1.0\n O O7 1 0.24 0.76 0.54 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nSe 2 3.5 1 119\nSe 2 3.5 1 61 3 -49\nO 3 1.7 2 31 4 -113\nO 4 1.7 3 69 5 -180\nO 4 1.7 2 31 1 23\nO 3 1.7 5 108 6 -59\nO 3 1.6 5 109 8 -117\nO 4 1.6 6 109 7 -117\nO 4 1.6 6 109 7 117\nO 3 1.6 5 109 8 117", + "mbid": "mb-log-kvrh-06954", + "atom_sequences": "Mg Mg Se Se O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg Se Se O O O O O O O O 5.0 5.0 6.67 90 90 113", + "crystal_text_llm": "5.0 5.0 6.7\n90 90 113\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nSe\n0.35 0.65 0.75\nSe\n0.65 0.35 0.25\nO\n0.22 0.28 0.75\nO\n0.78 0.72 0.25\nO\n0.28 0.22 0.25\nO\n0.72 0.78 0.75\nO\n0.24 0.76 0.96\nO\n0.76 0.24 0.46\nO\n0.76 0.24 0.04\nO\n0.24 0.76 0.54", + "slices": "Mg Mg Se Se O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Mn]1234[Mn]5678[Mn]9%102[Mn]2%11%12%134[Mn]4%141[Mn]1%15%1635[Mn]356[Mn]6%177[Mn]7%189[Mn]9%10%12[Mn]%10%12%13[Mn]%13%11%14[Mn]%114%15[Mn]4%163[Mn]3%14%1556[Y]5821[Mn]12%10%13[Mn]6%189%125[Mn]%1773[Mn]%1526[Mn]%114%141\nMn (4f) [Y]1234[Mn]567[Mn]89%101[Mn]1%11%122[Mn]2%13%143[Mn]3%1545[Mn]45%166[Mn]6%1778[Mn]7891[Mn]1%112[Mn]%1334([Y]5671)[Mn]%10%12%14%15%16%178\nMn (4i) [Mn]123456[Mn]789[Mn]%10%11%125[Mn]5%131[Mn]1%144[Mn]4%15%163[Mn]3%17%18%192%10[Mn]2%10%208[Mn]674[Mn]%16%19%10[Mn]4%14%15%18[Mn]651[Mn]%12%13%17[Mn]9%1132[Y@]%2046\nMn (4j) [Mn]123[Y]456[Mn]7893[Mn]3%10%112[Y]2%121[Mn]14[Mn]4%13%145[Mn]5%1567[Mn]67%168%10%13[Mn]8214[Mn]13%126[Mn]9%1157[Mn]%14%15%1681", + "composition": "Mn12Y", + "cif_symmetrized": "data_YMn12\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YMn12\n_chemical_formula_sum 'Y2 Mn24'\n_cell_volume 322.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Mn Mn1 8 0.0 0.23 0.5 1.0\n Mn Mn2 8 0.0 0.37 0.0 1.0\n Mn Mn3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_YMn12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 6.31\n_cell_length_c 6.31\n_cell_angle_alpha 81.99\n_cell_angle_beta 68.08\n_cell_angle_gamma 68.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMn12\n_chemical_formula_sum 'Y1 Mn12'\n_cell_volume 161.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.37 0.63 0.63 1.0\n Mn Mn2 1 0.0 0.37 0.63 1.0\n Mn Mn3 1 0.0 0.63 0.37 1.0\n Mn Mn4 1 0.63 0.37 0.37 1.0\n Mn Mn5 1 0.27 0.23 0.23 1.0\n Mn Mn6 1 0.5 0.77 0.23 1.0\n Mn Mn7 1 0.5 0.23 0.77 1.0\n Mn Mn8 1 0.73 0.77 0.77 1.0\n Mn Mn9 1 0.5 0.0 0.5 1.0\n Mn Mn10 1 0.0 0.5 0.0 1.0\n Mn Mn11 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Y\nMn 1 3.2\nMn 2 5.2 1 113\nMn 2 2.6 3 17 1 -107\nMn 4 2.2 3 67 2 -95\nMn 3 2.2 4 67 5 -79\nMn 2 2.4 4 61 5 32\nMn 3 2.5 6 64 5 -65\nMn 6 2.5 3 64 4 -65\nMn 3 2.6 9 101 8 -113\nMn 2 2.4 9 30 7 67\nMn 7 2.4 5 63 1 37\nMn 12 2.4 7 60 8 32", + "mbid": "mb-log-kvrh-06963", + "atom_sequences": "Y Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn", + "atom_sequences_plusplus": "Y Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn 4.71 6.31 6.31 81 68 68", + "crystal_text_llm": "4.7 6.3 6.3\n81 68 68\nY\n0.00 0.00 0.00\nMn\n0.00 0.00 0.50\nMn\n0.37 0.63 0.63\nMn\n0.00 0.37 0.63\nMn\n0.00 0.63 0.37\nMn\n0.63 0.37 0.37\nMn\n0.27 0.23 0.23\nMn\n0.50 0.77 0.23\nMn\n0.50 0.23 0.77\nMn\n0.73 0.77 0.77\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.50 0.00", + "slices": "Y Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn 0 11 o - o 0 11 o o o 0 9 - - - 0 9 o - - 0 7 - - o 0 7 o - o 0 4 o - o 0 12 - o o 0 12 o - o 0 8 - o - 0 8 o o - 0 10 - o o 0 10 o o - 0 6 - o o 0 6 o o o 0 5 - o o 0 2 o - - 0 1 o o - 0 1 o o o 0 3 o o - 1 4 o - o 1 9 - - o 1 10 - o o 1 10 o o o 1 5 - o o 1 8 - o o 1 7 o - o 1 2 o - o 1 6 o o o 1 3 o o o 2 3 o o o 2 3 + o o 2 8 o o o 2 11 o o + 2 9 - o o 2 9 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 12 o o + 2 10 o + o 2 7 o o o 3 8 - o o 3 8 o o o 3 5 - o o 3 5 o o o 3 12 - o + 3 9 - o o 3 10 o o o 3 6 o o o 3 4 o o o 3 11 o o + 4 11 o o o 4 5 - o o 4 5 o o o 4 7 - o o 4 7 o o o 4 10 - + o 4 9 - o o 4 12 o o o 4 6 o o o 5 6 o o o 5 6 + o o 5 10 o o o 5 8 o o o 5 12 o o o 5 11 + o o 5 7 o o o 6 11 o o o 6 10 o o o 6 7 o - o 6 12 o o o 6 8 o o - 7 12 o o o 7 11 + o o 7 9 o o - 7 10 o + o 8 10 o o o 8 11 o o + 8 9 o - o 8 12 o o + 9 12 o o + 9 10 o + o 9 11 + o + 11 12 - o o 11 12 o o o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Te]1[La]2[Te][La@]34[La@@]1([Te][La]2[Te]4)[Te]3\nTe (2c) [Te]1[La]2[La]3[Te][La@]41[Te][La@]13[La@]2([Te]4)[Te]1\nLa (2c) [Te][La]([Te])([Te])([Te])([Te])([Te])([Te])([Te])[Te]", + "composition": "La2Te4", + "cif_symmetrized": "data_LaTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 9.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaTe2\n_chemical_formula_sum 'La2 Te4'\n_cell_volume 193.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_LaTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 9.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTe2\n_chemical_formula_sum 'La2 Te4'\n_cell_volume 193.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.75 0.75 0.73 1.0\n La La5 1 0.25 0.25 0.27 1.0\n Te Te0 1 0.75 0.75 0.37 1.0\n Te Te1 1 0.25 0.25 0.63 1.0\n Te Te2 1 0.25 0.75 0.0 1.0\n Te Te3 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "La\nLa 1 5.3\nTe 2 3.3 1 38\nTe 1 3.3 2 38 3 -180\nTe 2 3.4 3 75 4 151\nTe 5 3.2 2 62 3 82", + "mbid": "mb-log-kvrh-06977", + "atom_sequences": "La La Te Te Te Te", + "atom_sequences_plusplus": "La La Te Te Te Te 4.56 4.56 9.29 90 90 90", + "crystal_text_llm": "4.6 4.6 9.3\n90 90 90\nLa\n0.75 0.75 0.73\nLa\n0.25 0.25 0.27\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63\nTe\n0.25 0.75 0.00\nTe\n0.75 0.25 0.00", + "slices": "La La Te Te Te Te 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 3 5 - o + 3 5 o o + 3 4 o - + 3 4 o o + 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "C2/c\nSb (2c) [O][Sb]([O])[O].[O].[O].[O]\nSb (2e) [O][Sb]([O])[O].[O]\nO (4f) [O][Sb]O[Sb]([O])[O]\nO (4f) [Sb]O[Sb]O[Sb]([O])[O]", + "composition": "O8Sb4", + "cif_symmetrized": "data_SbO2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 12.2\n_cell_length_b 4.92\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural SbO2\n_chemical_formula_sum 'Sb8 O16'\n_cell_volume 321.77\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.0 0.29 0.25 1.0\n Sb Sb1 4 0.25 0.25 0.0 1.0\n O O2 8 0.09 0.41 0.97 1.0\n O O3 8 0.19 0.04 0.69 1.0\n", + "cif_p1": "data_SbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 5.51\n_cell_length_c 6.58\n_cell_angle_alpha 102.58\n_cell_angle_beta 111.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbO2\n_chemical_formula_sum 'Sb4 O8'\n_cell_volume 160.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb8 1 0.71 0.25 0.0 1.0\n Sb Sb9 1 0.29 0.75 0.0 1.0\n Sb Sb10 1 0.5 0.5 0.5 1.0\n Sb Sb11 1 0.0 0.0 0.5 1.0\n O O0 1 0.49 0.53 0.81 1.0\n O O1 1 0.68 0.97 0.19 1.0\n O O2 1 0.51 0.47 0.19 1.0\n O O3 1 0.32 0.03 0.81 1.0\n O O4 1 0.85 0.31 0.62 1.0\n O O5 1 0.23 0.19 0.38 1.0\n O O6 1 0.15 0.69 0.38 1.0\n O O7 1 0.77 0.81 0.62 1.0\n", + "zmatrix": "Sb\nSb 1 3.5\nSb 2 3.6 1 65\nSb 3 3.7 1 106 2 113\nO 3 2.0 4 69 2 144\nO 2 2.1 1 86 3 83\nO 3 2.0 1 22 2 5\nO 4 2.0 5 55 3 135\nO 3 2.0 5 83 7 120\nO 4 2.0 3 23 7 7\nO 3 2.0 7 83 10 -88\nO 3 2.0 9 88 5 89", + "mbid": "mb-log-kvrh-06980", + "atom_sequences": "Sb Sb Sb Sb O O O O O O O O", + "atom_sequences_plusplus": "Sb Sb Sb Sb O O O O O O O O 4.92 5.51 6.58 102 111 90", + "crystal_text_llm": "4.9 5.5 6.6\n102 111 90\nSb\n0.71 0.25 0.00\nSb\n0.29 0.75 0.00\nSb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.50\nO\n0.49 0.53 0.81\nO\n0.68 0.97 0.19\nO\n0.51 0.47 0.19\nO\n0.32 0.03 0.81\nO\n0.85 0.31 0.62\nO\n0.23 0.19 0.38\nO\n0.15 0.69 0.38\nO\n0.77 0.81 0.62", + "slices": "Sb Sb Sb Sb O O O O O O O O 0 7 o o - 0 5 o - o 0 4 o o - 0 6 o o o 1 4 o o - 1 6 o o o 1 7 o + - 1 5 o o o 2 9 o o o 2 10 o o o 2 4 o o o 2 6 o o o 2 8 o o o 2 11 o o o 3 5 - - o 3 11 - - o 3 8 - o o 3 10 o - o 3 9 o o o 3 7 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Dy]123[Dy]456[Dy]783[Dy]34[Si]496[Dy]6%101[Dy]1%112[Si]5746[Si]83%11[Dy]9%101\nDy (2c) [Dy]12[Dy]3[Si]451[Dy]1[Dy]4[Si@]46[Dy]7895[Si@@]52[Si@]2%10[Si@@]37[Dy]37%10[Dy]452[Si]697[Si@]183", + "composition": "Dy2Si2", + "cif_symmetrized": "data_DySi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 10.54\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural DySi\n_chemical_formula_sum 'Dy4 Si4'\n_cell_volume 173.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.14 0.75 1.0\n Si Si1 4 0.0 0.42 0.75 1.0\n", + "cif_p1": "data_DySi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 4.29\n_cell_length_c 5.69\n_cell_angle_alpha 112.13\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySi\n_chemical_formula_sum 'Dy2 Si2'\n_cell_volume 86.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.25 0.86 0.72 1.0\n Dy Dy3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.58 0.15 1.0\n Si Si1 1 0.75 0.42 0.85 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nSi 2 3.0 1 52\nSi 1 3.0 2 52 3 -180", + "mbid": "mb-log-kvrh-06984", + "atom_sequences": "Dy Dy Si Si", + "atom_sequences_plusplus": "Dy Dy Si Si 3.83 4.29 5.69 112 90 90", + "crystal_text_llm": "3.8 4.3 5.7\n112 90 90\nDy\n0.25 0.86 0.72\nDy\n0.75 0.14 0.28\nSi\n0.25 0.58 0.15\nSi\n0.75 0.42 0.85", + "slices": "Dy Dy Si Si 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Ho]123[Ho]456[Ho]783[Ho]34[Si]496[Ho]6%101[Ho]1%112[Si]5746[Si]83%11[Ho]9%101\nHo (2c) [Ho]12[Ho]3[Si]451[Ho]1[Ho]4[Si@]46[Ho]7895[Si@@]52[Si@@]2%10[Si@@]37[Ho]37%10[Ho]452[Si]697[Si@]183", + "composition": "Ho2Si2", + "cif_symmetrized": "data_HoSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.26\n_cell_length_b 10.49\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HoSi\n_chemical_formula_sum 'Ho4 Si4'\n_cell_volume 170.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.14 0.75 1.0\n Si Si1 4 0.0 0.42 0.75 1.0\n", + "cif_p1": "data_HoSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 4.26\n_cell_length_c 5.66\n_cell_angle_alpha 112.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSi\n_chemical_formula_sum 'Ho2 Si2'\n_cell_volume 85.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.25 0.86 0.72 1.0\n Ho Ho3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.58 0.15 1.0\n Si Si1 1 0.75 0.42 0.85 1.0\n", + "zmatrix": "Ho\nHo 1 3.7\nSi 2 2.9 1 52\nSi 1 2.9 2 52 3 180", + "mbid": "mb-log-kvrh-06986", + "atom_sequences": "Ho Ho Si Si", + "atom_sequences_plusplus": "Ho Ho Si Si 3.82 4.26 5.66 112 90 90", + "crystal_text_llm": "3.8 4.3 5.7\n112 90 90\nHo\n0.25 0.86 0.72\nHo\n0.75 0.14 0.28\nSi\n0.25 0.58 0.15\nSi\n0.75 0.42 0.85", + "slices": "Ho Ho Si Si 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P4/nmm\nF (2a) F[Er@]12S[Er@@]2(S1)F.F[Er]1S[Er](S1)(F)F\nEr (2c) F[Er]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Er]1S[Er]234[S]1([Er]S2)([Er](S3)F)[Er](S4)(F)F", + "composition": "Er2F2S2", + "cif_symmetrized": "data_ErSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ErSF\n_chemical_formula_sum 'Er2 S2 F2'\n_cell_volume 95.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ErSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSF\n_chemical_formula_sum 'Er2 S2 F2'\n_cell_volume 95.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.75 0.75 0.77 1.0\n Er Er5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Er\nEr 1 4.6\nS 1 2.8 2 36\nS 2 2.8 1 36 3 180\nF 2 2.4 4 72 3 145\nF 2 2.4 5 66 4 -78", + "mbid": "mb-log-kvrh-06988", + "atom_sequences": "Er Er S S F F", + "atom_sequences_plusplus": "Er Er S S F F 3.75 3.75 6.83 90 90 90", + "crystal_text_llm": "3.7 3.7 6.8\n90 90 90\nEr\n0.75 0.75 0.77\nEr\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Er Er S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P4mm\nO (1a) [Nb]O[Nb]\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nK (1b) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2c) [Nb]O[Nb]([K])[K]", + "composition": "KNbO3", + "cif_symmetrized": "data_KNbO3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural KNbO3\n_chemical_formula_sum 'K1 Nb1 O3'\n_cell_volume 68.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.51 1.0\n Nb Nb1 1 0.0 0.0 0.02 1.0\n O O2 2 0.0 0.5 0.97 1.0\n O O3 1 0.0 0.0 0.46 1.0\n", + "cif_p1": "data_KNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNbO3\n_chemical_formula_sum 'K1 Nb1 O3'\n_cell_volume 68.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K3 1 0.5 0.5 0.51 1.0\n Nb Nb4 1 0.0 0.0 0.02 1.0\n O O0 1 0.5 0.0 0.97 1.0\n O O1 1 0.0 0.5 0.97 1.0\n O O2 1 0.0 0.0 0.46 1.0\n", + "zmatrix": "K\nNb 1 3.5\nO 1 2.8 2 90\nO 1 2.8 3 61 2 90\nO 2 1.9 1 54 3 30", + "mbid": "mb-log-kvrh-06995", + "atom_sequences": "K Nb O O O", + "atom_sequences_plusplus": "K Nb O O O 4.03 4.03 4.22 90 90 90", + "crystal_text_llm": "4.0 4.0 4.2\n90 90 90\nK\n0.50 0.50 0.51\nNb\n0.00 0.00 0.02\nO\n0.50 0.00 0.97\nO\n0.00 0.50 0.97\nO\n0.00 0.00 0.46", + "slices": "K Nb O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o - 0 3 o o o 0 3 + o - 0 3 + o o 0 2 o o - 0 2 o o o 0 2 o + - 0 2 o + o 1 2 - o - 1 2 o o - 1 3 o - - 1 3 o o - 1 4 o o o " + }, + { + "local_env": "C2/m\nHg (1a) [Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (2i) [Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]", + "composition": "Hg3", + "cif_symmetrized": "data_Hg\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.14\n_cell_length_b 3.63\n_cell_length_c 8.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.55\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg6\n_cell_volume 188.41\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 4 0.24 0.0 0.66 1.0\n Hg Hg1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.57\n_cell_length_c 8.66\n_cell_angle_alpha 80.64\n_cell_angle_beta 77.9\n_cell_angle_gamma 59.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg3\n_cell_volume 94.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.24 0.19 0.34 1.0\n Hg Hg1 1 0.76 0.81 0.66 1.0\n Hg Hg2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hg\nHg 1 5.0\nHg 1 3.5 2 158", + "mbid": "mb-log-kvrh-07001", + "atom_sequences": "Hg Hg Hg", + "atom_sequences_plusplus": "Hg Hg Hg 3.63 3.57 8.66 80 77 59", + "crystal_text_llm": "3.6 3.6 8.7\n80 77 59\nHg\n0.24 0.19 0.34\nHg\n0.76 0.81 0.66\nHg\n0.00 0.00 0.00", + "slices": "Hg Hg Hg 0 2 o o o 0 2 + o o 0 2 o + o 0 0 o + o 0 0 + - o 0 0 + o o 0 1 - - o 0 1 - o o 0 1 o - o 1 1 o + o 1 1 + - o 1 1 + o o 1 2 + o + 1 2 o + + 1 2 + + + 2 2 o + o 2 2 + - o 2 2 + o o " + }, + { + "local_env": "Pnma\nNi (4c) [Ni]12[Ge@]34[Ni]5[Ni]6781[Ge@@]12[Ni]298[Ge@@]57[Ni@@]59[Ge@]78[Ni@@]93[Ge@@]3%10[Ni]467[Ni]589%10[Ni@@]123\nNi (4c) [Ni]12[Ni@@]34[Ni@@]56[Ge@@]73[Ni@@]32[Ge@]28[Ni@]91[Ge@@]14[Ni]4%106[Ge]9[Ni@]68[Ni]3[Ge@]54[Ni]721%106\nGe (4c) [Ni]12[Ni]3[Ni]456[Ni@@]72[Ni]289[Ni@@]%101[Ni]1%113[Ni@]2%10[Ni]6%11([Ni@@]478)[Ge@]591", + "composition": "Ge4Ni8", + "cif_symmetrized": "data_Ni2Ge\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.11\n_cell_length_b 3.84\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ni2Ge\n_chemical_formula_sum 'Ni8 Ge4'\n_cell_volume 142.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.04 0.75 0.79 1.0\n Ni Ni1 4 0.17 0.75 0.44 1.0\n Ge Ge2 4 0.21 0.75 0.11 1.0\n", + "cif_p1": "data_Ni2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 5.11\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2Ge\n_chemical_formula_sum 'Ni8 Ge4'\n_cell_volume 142.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.67 0.94 1.0\n Ni Ni1 1 0.25 0.33 0.06 1.0\n Ni Ni2 1 0.75 0.17 0.56 1.0\n Ni Ni3 1 0.25 0.83 0.44 1.0\n Ni Ni4 1 0.75 0.04 0.21 1.0\n Ni Ni5 1 0.25 0.96 0.79 1.0\n Ni Ni6 1 0.75 0.54 0.29 1.0\n Ni Ni7 1 0.25 0.46 0.71 1.0\n Ge Ge8 1 0.75 0.71 0.61 1.0\n Ge Ge9 1 0.25 0.29 0.39 1.0\n Ge Ge10 1 0.75 0.21 0.89 1.0\n Ge Ge11 1 0.25 0.79 0.11 1.0\n", + "zmatrix": "Ni\nNi 1 6.9\nNi 1 3.8 2 31\nNi 2 3.8 3 59 1 0\nNi 2 2.6 3 37 4 155\nNi 1 2.6 4 37 3 -155\nNi 5 2.6 4 26 3 -96\nNi 6 2.6 3 26 4 96\nGe 4 2.4 1 28 8 -110\nGe 3 2.4 2 28 7 110\nGe 3 2.4 1 38 8 -100\nGe 4 2.4 2 38 7 100", + "mbid": "mb-log-kvrh-07005", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Ni Ni Ge Ge Ge Ge 3.84 5.11 7.27 90 90 90", + "crystal_text_llm": "3.8 5.1 7.3\n90 90 90\nNi\n0.75 0.67 0.94\nNi\n0.25 0.33 0.06\nNi\n0.75 0.17 0.56\nNi\n0.25 0.83 0.44\nNi\n0.75 0.04 0.21\nNi\n0.25 0.96 0.79\nNi\n0.75 0.54 0.29\nNi\n0.25 0.46 0.71\nGe\n0.75 0.71 0.61\nGe\n0.25 0.29 0.39\nGe\n0.75 0.21 0.89\nGe\n0.25 0.79 0.11", + "slices": "Ni Ni Ni Ni Ni Ni Ni Ni Ge Ge Ge Ge 0 7 o o o 0 7 + o o 0 1 o o + 0 1 + o + 0 5 o o o 0 5 + o o 0 11 o o + 0 11 + o + 0 10 o o o 0 10 o + o 0 6 o o + 0 8 o o o 0 4 o + + 1 10 - o - 1 10 o o - 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 o - - 1 9 o o o 1 11 o - o 1 11 o o o 1 7 o o - 2 3 o - o 2 3 + - o 2 5 o - o 2 5 + - o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 4 o o o 2 8 o - o 2 8 o o o 2 6 o o o 2 10 o o o 3 6 - o o 3 6 o o o 3 8 - o o 3 8 o o o 3 4 - + o 3 4 o + o 3 11 o o o 3 9 o o o 3 9 o + o 3 7 o o o 3 5 o o o 4 11 o - o 4 11 + - o 4 9 o o o 4 9 + o o 4 6 o - o 4 6 o o o 4 10 o o - 5 8 - o o 5 8 o o o 5 10 - + o 5 10 o + o 5 7 o o o 5 7 o + o 5 11 o o + 6 9 o o o 6 9 + o o 6 11 o o o 6 11 + o o 6 8 o o o 7 10 - o o 7 10 o o o 7 8 - o o 7 8 o o o 7 9 o o o " + }, + { + "local_env": "C2/c\nFe (2c) F[Fe](F)(F)(F)(F)F\nLi (2e) [Li]F.[F].[F].[F]\nF (4f) F[Fe]F.F[Fe]F\nF (4f) [Li]F.[Li].[Fe]", + "composition": "F8Fe2Li2", + "cif_symmetrized": "data_LiFeF4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 11.67\n_cell_length_b 5.23\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li4 Fe4 F16'\n_cell_volume 333.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.05 0.25 1.0\n Fe Fe1 4 0.25 0.25 0.0 1.0\n F F2 8 0.09 0.15 0.98 1.0\n F F3 8 0.22 0.44 0.3 1.0\n", + "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 6.4\n_cell_length_c 5.47\n_cell_angle_alpha 88.4\n_cell_angle_beta 90.0\n_cell_angle_gamma 65.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.95 0.0 0.75 1.0\n Li Li1 1 0.05 0.0 0.25 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n F F4 1 0.24 0.82 0.98 1.0\n F F5 1 0.93 0.82 0.48 1.0\n F F6 1 0.34 0.43 0.7 1.0\n F F7 1 0.78 0.57 0.8 1.0\n F F8 1 0.22 0.43 0.2 1.0\n F F9 1 0.66 0.57 0.3 1.0\n F F10 1 0.07 0.18 0.52 1.0\n F F11 1 0.76 0.18 0.02 1.0\n", + "zmatrix": "Li\nLi 1 5.4\nFe 2 3.4 1 62\nFe 3 3.8 2 84 1 71\nF 3 3.9 1 72 4 -104\nF 4 4.5 5 51 1 -88\nF 3 2.0 5 44 1 1\nF 6 2.7 5 35 7 -53\nF 3 2.0 4 17 7 -126\nF 4 2.0 6 22 9 -30\nF 2 1.9 3 28 9 134\nF 4 1.9 9 90 10 92", + "mbid": "mb-log-kvrh-07019", + "atom_sequences": "Li Li Fe Fe F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F 5.23 6.4 5.47 88 90 65", + "crystal_text_llm": "5.2 6.4 5.5\n88 90 65\nLi\n0.95 0.00 0.75\nLi\n0.05 0.00 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nF\n0.24 0.82 0.98\nF\n0.93 0.82 0.48\nF\n0.34 0.43 0.70\nF\n0.78 0.57 0.80\nF\n0.22 0.43 0.20\nF\n0.66 0.57 0.30\nF\n0.07 0.18 0.52\nF\n0.76 0.18 0.02", + "slices": "Li Li Fe Fe F F F F F F F F 0 5 o - o 0 11 o o + 0 4 + - o 0 10 + o o 1 5 - - o 1 11 - o o 1 4 o - - 1 10 o o o 2 10 o o o 2 9 - o o 2 7 - o o 2 8 o o o 2 6 o o o 2 5 - o o 3 6 o o - 3 8 o o o 3 4 o o - 3 11 o o o 3 7 o o - 3 9 o o o " + }, + { + "local_env": "P6_3/m\nCo (2c) [N][Co](=[N])[N]\nN (6h) [Ca][N][Co]\nCa (6h) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6Co2N6", + "cif_symmetrized": "data_Ca3CoN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ca3CoN3\n_chemical_formula_sum 'Ca6 Co2 N6'\n_cell_volume 221.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.08 0.36 0.75 1.0\n Co Co1 2 0.33 0.67 0.25 1.0\n N N2 6 0.1 0.4 0.25 1.0\n", + "cif_p1": "data_Ca3CoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3CoN3\n_chemical_formula_sum 'Ca6 Co2 N6'\n_cell_volume 221.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.92 0.64 0.25 1.0\n Ca Ca1 1 0.72 0.09 0.25 1.0\n Ca Ca2 1 0.36 0.28 0.25 1.0\n Ca Ca3 1 0.08 0.36 0.75 1.0\n Ca Ca4 1 0.28 0.91 0.75 1.0\n Ca Ca5 1 0.64 0.72 0.75 1.0\n Co Co6 1 0.67 0.33 0.75 1.0\n Co Co7 1 0.33 0.67 0.25 1.0\n N N8 1 0.9 0.59 0.75 1.0\n N N9 1 0.7 0.1 0.75 1.0\n N N10 1 0.41 0.3 0.75 1.0\n N N11 1 0.1 0.41 0.25 1.0\n N N12 1 0.3 0.9 0.25 1.0\n N N13 1 0.59 0.7 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 3.5 2 60\nCa 3 3.4 1 114 2 127\nCa 4 3.5 3 106 1 46\nCa 1 3.4 4 33 5 44\nCo 6 2.9 1 60 2 20\nCo 3 2.9 4 60 5 -20\nN 7 1.8 6 57 1 57\nN 7 1.8 2 51 9 -116\nN 7 1.8 3 51 4 11\nN 8 1.8 3 57 4 -57\nN 8 1.8 5 51 12 116\nN 8 1.8 6 51 1 -11", + "mbid": "mb-log-kvrh-07024", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Co Co N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Co Co N N N N N N 7.17 7.17 4.97 90 90 120", + "crystal_text_llm": "7.2 7.2 5.0\n90 90 120\nCa\n0.92 0.64 0.25\nCa\n0.72 0.09 0.25\nCa\n0.36 0.28 0.25\nCa\n0.08 0.36 0.75\nCa\n0.28 0.91 0.75\nCa\n0.64 0.72 0.75\nCo\n0.67 0.33 0.75\nCo\n0.33 0.67 0.25\nN\n0.90 0.59 0.75\nN\n0.70 0.10 0.75\nN\n0.41 0.30 0.75\nN\n0.10 0.41 0.25\nN\n0.30 0.90 0.25\nN\n0.59 0.70 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Co Co N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 0 7 + o o 1 12 o - o 1 7 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 7 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 6 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 4 6 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 5 6 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "P6_3/mmc\nIn (2a) [O][In]([O])[O].[O].[O].[O]\nO (2b) [Ga]O[Ga].[Ga]\nGa (2c) [O][Ga]([O])[O].[O].[O]\nO (4f) [Ga]O[In].[In].[In]", + "composition": "Ga2In2O6", + "cif_symmetrized": "data_InGaO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 12.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural InGaO3\n_chemical_formula_sum 'In2 Ga2 O6'\n_cell_volume 119.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.41 1.0\n O O3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_InGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 12.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InGaO3\n_chemical_formula_sum 'In2 Ga2 O6'\n_cell_volume 119.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In8 1 0.0 0.0 0.5 1.0\n In In9 1 0.0 0.0 0.0 1.0\n Ga Ga6 1 0.67 0.33 0.75 1.0\n Ga Ga7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.41 1.0\n O O1 1 0.67 0.33 0.91 1.0\n O O2 1 0.67 0.33 0.59 1.0\n O O3 1 0.33 0.67 0.09 1.0\n O O4 1 0.0 0.0 0.25 1.0\n O O5 1 0.0 0.0 0.75 1.0\n", + "zmatrix": "In\nIn 1 6.1\nGa 1 3.6 2 148\nGa 1 3.6 2 32 3 60\nO 4 2.0 1 32 3 -34\nO 3 2.0 1 148 5 130\nO 3 2.0 1 32 5 -50\nO 4 2.0 2 32 5 -180\nO 4 1.9 8 90 5 0\nO 3 1.9 7 90 6 0", + "mbid": "mb-log-kvrh-07026", + "atom_sequences": "In In Ga Ga O O O O O O", + "atom_sequences_plusplus": "In In Ga Ga O O O O O O 3.37 3.37 12.21 90 90 120", + "crystal_text_llm": "3.4 3.4 12.2\n90 90 120\nIn\n0.00 0.00 0.50\nIn\n0.00 0.00 0.00\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25\nO\n0.33 0.67 0.41\nO\n0.67 0.33 0.91\nO\n0.67 0.33 0.59\nO\n0.33 0.67 0.09\nO\n0.00 0.00 0.25\nO\n0.00 0.00 0.75", + "slices": "In In Ga Ga O O O O O O 0 4 - - o 0 4 o - o 0 4 o o o 0 6 - o o 0 6 - - o 0 6 o o o 1 7 - - o 1 7 o - o 1 7 o o o 1 5 - o - 1 5 - - - 1 5 o o - 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 5 o o o 3 8 o + o 3 8 o o o 3 8 + + o 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P4/nmm\nS (2c) S1[Zr]234S[Zr]567[Zr]891S1%1045[Zr]468[Zr]91(S2)[Zr]7%104S3\nZr (2c) [S][Zr]1234S[Zr@]56[S]784[Zr@](S1)([Zr@@]57S2)[Zr@]68S3", + "composition": "S2Zr2", + "cif_symmetrized": "data_ZrS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrS\n_chemical_formula_sum 'Zr2 S2'\n_cell_volume 72.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.82 1.0\n S S1 2 0.0 0.5 0.31 1.0\n", + "cif_p1": "data_ZrS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrS\n_chemical_formula_sum 'Zr2 S2'\n_cell_volume 72.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.75 0.75 0.82 1.0\n Zr Zr3 1 0.25 0.25 0.18 1.0\n S S0 1 0.75 0.75 0.31 1.0\n S S1 1 0.25 0.25 0.69 1.0\n", + "zmatrix": "Zr\nZr 1 4.4\nS 2 2.6 1 39\nS 1 2.6 2 39 3 180", + "mbid": "mb-log-kvrh-07028", + "atom_sequences": "Zr Zr S S", + "atom_sequences_plusplus": "Zr Zr S S 3.58 3.58 5.66 90 90 90", + "crystal_text_llm": "3.6 3.6 5.7\n90 90 90\nZr\n0.75 0.75 0.82\nZr\n0.25 0.25 0.18\nS\n0.75 0.75 0.31\nS\n0.25 0.25 0.69", + "slices": "Zr Zr S S 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [Nb]1234[Nb]567[Fe]89%102[Nb]2%111[Fe]1%12%133[Fe]3%1445[Nb]456[Fe]6%1578[Fe]789%11[Nb]921[Fe]%13%144([Fe]%10%12367)[Nb]5%1589\nNb (4f) [Fe]1234[Fe]567[Fe]891[Nb]1%10%113[Fe]3%122[Nb]2%1345[Fe]456[Nb]6%1478[Fe]791[Fe]189%11[Fe]%11%15%10%12[Fe]%10%1232[Fe]23%134[Fe]4%1356[Fe]%1471([Nb]8%11%1024)[Nb]9%15%123%13\nFe (6h) [Fe]12345[Fe]6789[Fe]%10%11%122[Fe]2%13%141[Fe]136%10[Nb]367[Fe]7%10%155[Fe]5%16%174[Nb]8%11([Nb]9375)[Nb]%12%13%16[Nb]%14%15%17[Nb]216%10", + "composition": "Fe8Nb4", + "cif_symmetrized": "data_NbFe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbFe2\n_chemical_formula_sum 'Nb4 Fe8'\n_cell_volume 156.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.07 1.0\n Fe Fe1 6 0.17 0.83 0.75 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NbFe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFe2\n_chemical_formula_sum 'Nb4 Fe8'\n_cell_volume 156.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.67 0.33 0.57 1.0\n Nb Nb1 1 0.33 0.67 0.43 1.0\n Nb Nb2 1 0.33 0.67 0.07 1.0\n Nb Nb3 1 0.67 0.33 0.93 1.0\n Fe Fe4 1 0.0 0.0 0.5 1.0\n Fe Fe5 1 0.0 0.0 0.0 1.0\n Fe Fe6 1 0.83 0.66 0.25 1.0\n Fe Fe7 1 0.83 0.17 0.25 1.0\n Fe Fe8 1 0.34 0.17 0.25 1.0\n Fe Fe9 1 0.17 0.34 0.75 1.0\n Fe Fe10 1 0.17 0.83 0.75 1.0\n Fe Fe11 1 0.66 0.83 0.75 1.0\n", + "zmatrix": "Nb\nNb 1 3.0\nNb 2 2.9 1 111\nNb 1 2.9 2 111 3 180\nFe 2 2.8 1 58 3 90\nFe 3 2.8 5 62 2 180\nFe 2 2.8 3 59 1 29\nFe 7 2.3 1 66 5 -92\nFe 7 2.3 8 60 5 -30\nFe 5 2.4 1 64 4 34\nFe 10 2.3 2 66 5 -147\nFe 10 2.3 11 60 1 35", + "mbid": "mb-log-kvrh-07030", + "atom_sequences": "Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe 4.78 4.78 7.91 90 90 120", + "crystal_text_llm": "4.8 4.8 7.9\n90 90 120\nNb\n0.67 0.33 0.57\nNb\n0.33 0.67 0.43\nNb\n0.33 0.67 0.07\nNb\n0.67 0.33 0.93\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nFe\n0.83 0.66 0.25\nFe\n0.83 0.17 0.25\nFe\n0.34 0.17 0.25\nFe\n0.17 0.34 0.75\nFe\n0.17 0.83 0.75\nFe\n0.66 0.83 0.75", + "slices": "Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe 0 8 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 10 o - o 0 10 + o o 0 6 o o o 0 1 o o o 0 1 o - o 0 1 + o o 0 11 o o o 0 11 o - o 0 9 o o o 0 9 + o o 0 7 o o o 0 3 o o o 1 7 - o o 1 7 o + o 1 6 - o o 1 6 o o o 1 8 o + o 1 8 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 10 o o o 1 9 o o o 1 2 o o o 1 11 o o o 2 3 - o - 2 3 o + - 2 3 o o - 2 7 - o o 2 7 o + o 2 6 - o o 2 6 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 10 o o - 2 8 o + o 2 8 o o o 2 9 o o - 2 11 o o - 3 10 o - o 3 10 + o o 3 8 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 11 o o o 3 11 o - o 3 9 o o o 3 9 + o o 3 6 o o + 3 7 o o + 4 11 - - o 4 7 - o o 4 9 o o o 4 6 - - o 4 10 o - o 4 8 o o o 5 11 - - - 5 9 o o - 5 7 - o o 5 10 o - - 5 6 - - o 5 8 o o o 6 8 o o o 6 8 + + o 6 7 o + o 6 7 o o o 7 8 o o o 7 8 + o o 9 11 - - o 9 11 o o o 9 10 o o o 9 10 o - o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "Imm2\nP (1a) [Si][P]([Ni])([Ni])[Si]\nNi (1b) [P][Ni]([P])([P])[P]\nSi (2d) [P][Si]([P])([P])[P]\nP (2d) [Si][P]([Ni])([Si])[Si]", + "composition": "NiP3Si2", + "cif_symmetrized": "data_Si2NiP3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 3.52\n_cell_length_b 11.15\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Si2NiP3\n_chemical_formula_sum 'Si4 Ni2 P6'\n_cell_volume 209.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.17 0.76 1.0\n Ni Ni1 2 0.0 0.5 0.75 1.0\n P P2 4 0.0 0.34 0.99 1.0\n P P3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Si2NiP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 5.33\n_cell_length_c 6.43\n_cell_angle_alpha 114.49\n_cell_angle_beta 105.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2NiP3\n_chemical_formula_sum 'Si2 Ni1 P3'\n_cell_volume 104.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.83 0.08 0.67 1.0\n Si Si1 1 0.17 0.41 0.33 1.0\n Ni Ni5 1 0.5 0.75 0.0 1.0\n P P2 1 0.0 1.0 0.0 1.0\n P P3 1 0.34 0.35 0.68 1.0\n P P4 1 0.66 0.67 0.32 1.0\n", + "zmatrix": "Si\nSi 1 3.7\nNi 2 3.7 1 124\nP 3 2.2 2 93 1 -159\nP 1 2.3 2 36 3 138\nP 3 2.2 2 34 4 122", + "mbid": "mb-log-kvrh-07032", + "atom_sequences": "Si Si Ni P P P", + "atom_sequences_plusplus": "Si Si Ni P P P 3.52 5.33 6.43 114 105 90", + "crystal_text_llm": "3.5 5.3 6.4\n114 105 89\nSi\n0.83 0.08 0.67\nSi\n0.17 0.41 0.33\nNi\n0.50 0.75 0.00\nP\n0.00 1.00 0.00\nP\n0.34 0.35 0.68\nP\n0.66 0.67 0.32", + "slices": "Si Si Ni P P P 0 5 o - o 0 4 o o o 0 4 + o o 0 3 + - + 1 3 o - o 1 5 - o o 1 5 o o o 1 4 o o o 2 4 o o - 2 3 o o o 2 3 + o o 2 5 o o o " + }, + { + "local_env": "Pmn2_1\nAs (2a) [As]12[Ag]345[Ag]672[Ag]281[Ag@@]14[Ce@]43[Ce@]56[Ce@@]78[Ce@]214\nAs (2a) [As]1[Ce]2[As][Ce@]34[Ce@@]51[As][Ce@]2([As]35)[As]4\nCe (2a) [As][Ce]123([As])[As]4[Ag@]56[As]3[Ag@]36[As]2[Ag@@]23[As]1[Ag@]452.[As].[As]\nAg (2a) [Ce]12[Ce]3[Ag]456[Ce]7[Ag@@]82[As]2[Ag@@]91[Ce]7[Ag]173[As]9[Ag]627([As]48)[As]51", + "composition": "Ag2As4Ce2", + "cif_symmetrized": "data_CeAgAs2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 10.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeAgAs2\n_chemical_formula_sum 'Ce2 Ag2 As4'\n_cell_volume 171.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.22 1.0\n Ag Ag1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.0 0.0 1.0\n As As3 2 0.0 0.5 0.69 1.0\n", + "cif_p1": "data_CeAgAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 10.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAgAs2\n_chemical_formula_sum 'Ce2 Ag2 As4'\n_cell_volume 171.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.75 0.73 0.78 1.0\n Ce Ce1 1 0.25 0.23 0.22 1.0\n Ag Ag2 1 0.75 0.24 0.5 1.0\n Ag Ag3 1 0.25 0.74 0.5 1.0\n As As4 1 0.75 0.74 0.31 1.0\n As As5 1 0.25 0.24 0.69 1.0\n As As6 1 0.75 0.23 1.0 1.0\n As As7 1 0.25 0.73 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 6.4\nAg 1 3.5 2 24\nAg 3 2.9 1 66 2 1\nAs 3 2.8 4 59 2 64\nAs 3 2.8 4 60 1 64\nAs 1 3.1 6 77 3 -119\nAs 2 3.0 5 77 4 118", + "mbid": "mb-log-kvrh-07039", + "atom_sequences": "Ce Ce Ag Ag As As As As", + "atom_sequences_plusplus": "Ce Ce Ag Ag As As As As 4.1 4.1 10.19 90 90 90", + "crystal_text_llm": "4.1 4.1 10.2\n90 90 90\nCe\n0.75 0.73 0.78\nCe\n0.25 0.23 0.22\nAg\n0.75 0.24 0.50\nAg\n0.25 0.74 0.50\nAs\n0.75 0.74 0.31\nAs\n0.25 0.24 0.69\nAs\n0.75 0.23 1.00\nAs\n0.25 0.73 0.00", + "slices": "Ce Ce Ag Ag As As As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 7 o o + 0 7 + o + 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 6 o o o 0 6 o + o 1 6 - o - 1 6 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o o o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 5 o + o 6 7 o - + 6 7 o o + 6 7 + - + 6 7 + o + " + }, + { + "local_env": "Pnma\nAl (4a) [O][Al]([O])([O])([O])([O])[O]\nO (4c) [Al]O[Al].[Pb].[Pb]\nO (4c) [B]=O\nB (4c) [O]B([O])[O]\nPb (4c) [O][Pb]([O])([O])[O].[O].[O]\nO (8d) [B]=O", + "composition": "Al4B4O16Pb4", + "cif_symmetrized": "data_AlBPbO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.06\n_cell_length_b 5.82\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural AlBPbO4\n_chemical_formula_sum 'Al4 B4 Pb4 O16'\n_cell_volume 336.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.0 0.0 0.0 1.0\n B B1 4 0.23 0.75 0.74 1.0\n Pb Pb2 4 0.06 0.25 0.64 1.0\n O O3 8 0.17 0.54 0.82 1.0\n O O4 4 0.1 0.75 0.11 1.0\n O O5 4 0.17 0.25 0.1 1.0\n", + "cif_p1": "data_AlBPbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 7.06\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBPbO4\n_chemical_formula_sum 'Al4 B4 Pb4 O16'\n_cell_volume 336.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n Al Al2 1 0.5 0.0 0.0 1.0\n Al Al3 1 0.5 0.5 0.5 1.0\n B B4 1 0.75 0.73 0.24 1.0\n B B5 1 0.75 0.23 0.26 1.0\n B B6 1 0.25 0.77 0.74 1.0\n B B7 1 0.25 0.27 0.76 1.0\n Pb Pb8 1 0.25 0.06 0.36 1.0\n Pb Pb9 1 0.25 0.56 0.14 1.0\n Pb Pb10 1 0.75 0.94 0.64 1.0\n Pb Pb11 1 0.75 0.44 0.86 1.0\n O O12 1 0.96 0.17 0.18 1.0\n O O13 1 0.96 0.67 0.32 1.0\n O O14 1 0.46 0.33 0.68 1.0\n O O15 1 0.75 0.1 0.89 1.0\n O O16 1 0.04 0.33 0.68 1.0\n O O17 1 0.25 0.9 0.11 1.0\n O O18 1 0.75 0.33 0.4 1.0\n O O19 1 0.25 0.17 0.9 1.0\n O O20 1 0.54 0.17 0.18 1.0\n O O21 1 0.04 0.83 0.82 1.0\n O O22 1 0.25 0.67 0.6 1.0\n O O23 1 0.75 0.6 0.61 1.0\n O O24 1 0.54 0.67 0.32 1.0\n O O25 1 0.75 0.83 0.1 1.0\n O O26 1 0.25 0.4 0.39 1.0\n O O27 1 0.46 0.83 0.82 1.0\n", + "zmatrix": "Al\nAl 1 5.4\nAl 2 2.9 1 90\nAl 1 2.9 3 62 2 -180\nB 4 3.0 1 119 3 78\nB 3 3.0 4 29 5 67\nB 1 3.1 4 62 5 -98\nB 1 3.0 4 61 7 -82\nPb 6 3.2 2 39 3 -136\nPb 5 3.2 1 39 4 136\nPb 7 3.2 5 45 4 123\nPb 8 3.2 4 64 7 -82\nO 6 1.4 3 88 5 -107\nO 5 1.4 4 88 6 -71\nO 8 1.4 4 30 12 -33\nO 12 2.4 15 75 8 76\nO 8 1.4 1 30 15 -174\nO 10 2.4 5 71 1 100\nO 6 1.4 4 30 13 35\nO 8 1.4 15 121 17 -179\nO 6 1.4 3 30 9 -33\nO 7 1.4 1 93 17 -88\nO 7 1.4 1 30 4 24\nO 4 1.8 12 44 11 32\nO 5 1.4 4 30 10 33\nO 5 1.4 14 121 25 -179\nO 1 1.8 4 38 10 47\nO 7 1.4 11 40 22 -73", + "mbid": "mb-log-kvrh-07040", + "atom_sequences": "Al Al Al Al B B B B Pb Pb Pb Pb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al B B B B Pb Pb Pb Pb O O O O O O O O O O O O O O O O 5.82 7.06 8.17 90 90 90", + "crystal_text_llm": "5.8 7.1 8.2\n90 90 90\nAl\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.50\nB\n0.75 0.73 0.24\nB\n0.75 0.23 0.26\nB\n0.25 0.77 0.74\nB\n0.25 0.27 0.76\nPb\n0.25 0.06 0.36\nPb\n0.25 0.56 0.14\nPb\n0.75 0.94 0.64\nPb\n0.75 0.44 0.86\nO\n0.96 0.17 0.18\nO\n0.96 0.67 0.32\nO\n0.46 0.33 0.68\nO\n0.75 0.10 0.89\nO\n0.04 0.33 0.68\nO\n0.25 0.90 0.11\nO\n0.75 0.33 0.40\nO\n0.25 0.17 0.90\nO\n0.54 0.17 0.18\nO\n0.04 0.83 0.82\nO\n0.25 0.67 0.60\nO\n0.75 0.60 0.61\nO\n0.54 0.67 0.32\nO\n0.75 0.83 0.10\nO\n0.25 0.40 0.39\nO\n0.46 0.83 0.82", + "slices": "Al Al Al Al B B B B Pb Pb Pb Pb O O O O O O O O O O O O O O O O 0 18 - o o 0 13 - o o 0 23 - o o 0 26 o o o 0 16 o o o 0 22 o o o 1 25 - - o 1 15 - o - 1 12 - o o 1 21 o - - 1 17 o - o 1 19 o o - 2 27 o - - 2 17 o - o 2 19 o o - 2 25 o - o 2 15 o o - 2 20 o o o 3 26 o o o 3 14 o o o 3 22 o o o 3 18 o o o 3 24 o o o 3 23 o o o 4 24 o o o 4 13 o o o 4 25 o o o 5 20 o o o 5 12 o o o 5 18 o o o 6 21 o o o 6 22 o o o 6 27 o o o 7 16 o o o 7 19 o o o 7 14 o o o 8 12 - o o 8 17 o - o 8 20 o o o 8 26 o o o 9 13 - o o 9 26 o o o 9 17 o o o 9 24 o o o 10 27 o o o 10 23 o o o 10 21 + o o 10 15 o + o 11 14 o o o 11 16 + o o 11 15 o o o 11 23 o o o " + }, + { + "local_env": "P-62m\nS (2e) [Na]S(S([Na])([Na])[Na])([Na])[Na]\nNa (3f) [Na]S[S].[S][S].[S].[S]\nNa (3g) [Na]S[S].[S].[S].[S].[S]\nS (4h) [Na]S[S]([Na])([Na])([Na])[Na].[Na]", + "composition": "Na6S6", + "cif_symmetrized": "data_NaS\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 5.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NaS\n_chemical_formula_sum 'Na6 S6'\n_cell_volume 275.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.31 0.0 1.0\n Na Na1 3 0.0 0.64 0.5 1.0\n S S2 4 0.33 0.67 0.2 1.0\n S S3 2 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_NaS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 5.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaS\n_chemical_formula_sum 'Na6 S6'\n_cell_volume 275.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.31 0.0 0.0 1.0\n Na Na1 1 0.69 0.69 0.0 1.0\n Na Na2 1 0.0 0.31 0.0 1.0\n Na Na3 1 0.64 0.0 0.5 1.0\n Na Na4 1 0.36 0.36 0.5 1.0\n Na Na5 1 0.0 0.64 0.5 1.0\n S S6 1 0.0 0.0 0.3 1.0\n S S7 1 0.0 0.0 0.7 1.0\n S S8 1 0.33 0.67 0.2 1.0\n S S9 1 0.33 0.67 0.8 1.0\n S S10 1 0.67 0.33 0.8 1.0\n S S11 1 0.67 0.33 0.2 1.0\n", + "zmatrix": "Na\nNa 1 4.6\nNa 1 4.1 2 63\nNa 1 3.7 2 88 3 -134\nNa 2 3.7 1 52 3 67\nNa 3 3.7 5 70 2 -103\nS 3 2.9 1 44 5 -66\nS 7 2.1 5 69 3 -133\nS 2 2.9 3 37 5 -74\nS 5 3.0 6 44 9 105\nS 5 3.0 4 44 10 7\nS 2 2.9 1 37 5 74", + "mbid": "mb-log-kvrh-07055", + "atom_sequences": "Na Na Na Na Na Na S S S S S S", + "atom_sequences_plusplus": "Na Na Na Na Na Na S S S S S S 7.68 7.68 5.39 90 90 120", + "crystal_text_llm": "7.7 7.7 5.4\n90 90 119\nNa\n0.31 0.00 0.00\nNa\n0.69 0.69 0.00\nNa\n0.00 0.31 0.00\nNa\n0.64 0.00 0.50\nNa\n0.36 0.36 0.50\nNa\n0.00 0.64 0.50\nS\n0.00 0.00 0.30\nS\n0.00 0.00 0.70\nS\n0.33 0.67 0.20\nS\n0.33 0.67 0.80\nS\n0.67 0.33 0.80\nS\n0.67 0.33 0.20", + "slices": "Na Na Na Na Na Na S S S S S S 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o o o 4 11 o o o 4 10 o o o 5 11 - o o 5 10 - o o 5 6 o + o 5 7 o + o 5 8 o o o 5 9 o o o 6 7 o o o 8 9 o o - 10 11 o o + " + }, + { + "local_env": "R-3m\nYb (1a) [Yb]1234[Yb]567[Yb]891[Yb]1%1045[Yb]45%11[Yb@@]%122[Yb@@]23[Yb@@]37[Yb@@]76[Yb@]8([Yb@@]94%12)[Yb]%10%117[Yb]1523\nYb (2c) [Yb]1234[Yb]567[Yb]891[Yb]1%1045[Yb]45%11[Yb@@]%122[Yb@]34[Yb@@]27[Yb@@]36[Yb@]48[Yb@]9%12[Yb]154[Yb]%10%1123", + "composition": "Yb3", + "cif_symmetrized": "data_Yb\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 28.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb9\n_cell_volume 369.13\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 6 0.0 0.0 0.22 1.0\n Yb Yb1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 9.7\n_cell_angle_alpha 78.47\n_cell_angle_beta 101.53\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb3\n_cell_volume 123.04\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Yb Yb1 1 0.78 0.22 0.33 1.0\n Yb Yb2 1 0.22 0.78 0.67 1.0\n", + "zmatrix": "Yb\nYb 1 3.9\nYb 2 5.5 1 103", + "mbid": "mb-log-kvrh-07056", + "atom_sequences": "Yb Yb Yb", + "atom_sequences_plusplus": "Yb Yb Yb 3.88 3.88 9.7 78 101 120", + "crystal_text_llm": "3.9 3.9 9.7\n78 101 119\nYb\n0.00 0.00 0.00\nYb\n0.78 0.22 0.33\nYb\n0.22 0.78 0.67", + "slices": "Yb Yb Yb 0 2 - - - 0 2 o o - 0 2 o - - 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 - - o 0 1 o o o 1 2 o - o 1 2 + - o 1 2 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 2 + + o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nCu (1a) F[Cu]F\nLi (1b) [Li]F.[F].[F].[F].[F].[F]\nF (2c) [Li][Li].F[Cu].[Li]", + "composition": "CuF2Li", + "cif_symmetrized": "data_LiCuF2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 17.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiCuF2\n_chemical_formula_sum 'Li3 Cu3 F6'\n_cell_volume 133.05\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n F F2 6 0.0 0.0 0.1 1.0\n", + "cif_p1": "data_LiCuF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 6.79\n_cell_angle_alpha 64.21\n_cell_angle_beta 64.21\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuF2\n_chemical_formula_sum 'Li1 Cu1 F2'\n_cell_volume 44.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.79 0.79 0.31 1.0\n F F3 1 0.21 0.21 0.69 1.0\n", + "zmatrix": "Li\nCu 1 3.4\nF 1 3.6 2 102\nF 1 2.0 3 50 2 -180", + "mbid": "mb-log-kvrh-07061", + "atom_sequences": "Li Cu F F", + "atom_sequences_plusplus": "Li Cu F F 2.95 2.95 6.79 64 64 60", + "crystal_text_llm": "3.0 3.0 6.8\n64 64 60\nLi\n0.00 0.00 0.50\nCu\n0.00 0.00 0.00\nF\n0.79 0.79 0.31\nF\n0.21 0.21 0.69", + "slices": "Li Cu F F 0 2 - - o 0 2 o - o 0 2 - o o 0 3 o - o 0 3 - o o 0 3 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "Pnma\nSc (4c) [Sc]12[Si]3[Fe]4[Si]5[Sc]6[Si@]72[Fe]1[Si@]12[Fe]893[Sc]3%1041[Fe]1429[Si]8[Fe]5%104[Si@]31[Fe]67\nFe (4c) [Sc]12[Si]3[Sc]4[Si@]51[Fe]1673[Si@@]32[Sc]251[Sc@@]63[Si@]472\nSi (4c) [Si]12345[Sc]678[Fe]9%103[Fe]357[Sc]571[Fe]123[Sc@]27[Fe]465[Sc@]89[Sc@]%1012", + "composition": "Fe4Sc4Si4", + "cif_symmetrized": "data_ScFeSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.54\n_cell_length_b 4.05\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScFeSi\n_chemical_formula_sum 'Sc4 Fe4 Si4'\n_cell_volume 176.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.01 0.75 0.69 1.0\n Fe Fe1 4 0.15 0.25 0.94 1.0\n Si Si2 4 0.2 0.75 0.11 1.0\n", + "cif_p1": "data_ScFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.54\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScFeSi\n_chemical_formula_sum 'Sc4 Fe4 Si4'\n_cell_volume 176.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.75 0.51 0.19 1.0\n Sc Sc5 1 0.25 0.99 0.69 1.0\n Sc Sc6 1 0.75 0.01 0.31 1.0\n Sc Sc7 1 0.25 0.49 0.81 1.0\n Fe Fe8 1 0.25 0.65 0.44 1.0\n Fe Fe9 1 0.25 0.15 0.06 1.0\n Fe Fe10 1 0.75 0.85 0.94 1.0\n Fe Fe11 1 0.75 0.35 0.56 1.0\n Si Si0 1 0.25 0.8 0.11 1.0\n Si Si1 1 0.25 0.3 0.39 1.0\n Si Si2 1 0.75 0.2 0.89 1.0\n Si Si3 1 0.75 0.7 0.61 1.0\n", + "zmatrix": "Sc\nSc 1 5.0\nSc 1 3.4 2 117\nSc 2 3.4 1 63 3 0\nFe 4 2.7 2 53 1 -27\nFe 3 2.8 1 62 5 76\nFe 2 2.8 4 62 5 -124\nFe 1 2.7 3 53 4 27\nSi 5 2.4 1 66 2 89\nSi 5 2.3 8 51 6 28\nSi 8 2.4 4 66 10 -126\nSi 8 2.3 5 51 7 -28", + "mbid": "mb-log-kvrh-07062", + "atom_sequences": "Sc Sc Sc Sc Fe Fe Fe Fe Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Fe Fe Fe Fe Si Si Si Si 4.05 6.54 6.66 90 90 90", + "crystal_text_llm": "4.1 6.5 6.7\n90 90 90\nSc\n0.75 0.51 0.19\nSc\n0.25 0.99 0.69\nSc\n0.75 0.01 0.31\nSc\n0.25 0.49 0.81\nFe\n0.25 0.65 0.44\nFe\n0.25 0.15 0.06\nFe\n0.75 0.85 0.94\nFe\n0.75 0.35 0.56\nSi\n0.25 0.80 0.11\nSi\n0.25 0.30 0.39\nSi\n0.75 0.20 0.89\nSi\n0.75 0.70 0.61", + "slices": "Sc Sc Sc Sc Fe Fe Fe Fe Si Si Si Si 0 5 o o o 0 5 + o o 0 3 o o - 0 3 + o - 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 4 o o o 0 4 + o o 0 10 o o - 0 7 o o o 0 6 o o - 0 11 o o o 1 11 - o o 1 11 o o o 1 6 - o o 1 6 o o o 1 7 - + o 1 7 o + o 1 2 - + o 1 2 o + o 1 10 - + o 1 10 o + o 1 4 o o o 1 8 o o + 1 9 o + o 1 5 o + + 2 8 o - o 2 8 + - o 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 6 o - - 2 11 o - o 2 10 o o - 2 7 o o o 3 7 - o o 3 7 o o o 3 10 - o o 3 10 o o o 3 11 - o o 3 11 o o o 3 6 - o o 3 6 o o o 3 9 o o o 3 5 o o + 3 4 o o o 3 8 o o + 4 11 - o o 4 11 o o o 4 9 o o o 4 8 o o o 5 10 - o - 5 10 o o - 5 8 o - o 5 9 o o o 6 8 o o + 6 8 + o + 6 11 o o o 6 10 o + o 7 9 o o o 7 9 + o o 7 10 o o o 7 11 o o o " + }, + { + "local_env": "R3m\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]", + "composition": "S5Zn5", + "cif_symmetrized": "data_ZnS\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 47.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn15 S15'\n_cell_volume 607.51\n_cell_formula_units_Z 15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.0 0.47 1.0\n Zn Zn2 3 0.0 0.0 0.6 1.0\n Zn Zn3 3 0.0 0.0 0.73 1.0\n Zn Zn4 3 0.0 0.0 0.87 1.0\n S S5 3 0.0 0.0 0.05 1.0\n S S6 3 0.0 0.0 0.52 1.0\n S S7 3 0.0 0.0 0.65 1.0\n S S8 3 0.0 0.0 0.78 1.0\n S S9 3 0.0 0.0 0.92 1.0\n", + "cif_p1": "data_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 15.92\n_cell_length_b 15.92\n_cell_length_c 15.92\n_cell_angle_alpha 13.9\n_cell_angle_beta 13.9\n_cell_angle_gamma 13.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn5 S5'\n_cell_volume 202.5\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.6 0.6 0.6 1.0\n Zn Zn1 1 0.87 0.87 0.87 1.0\n Zn Zn2 1 0.47 0.47 0.47 1.0\n Zn Zn3 1 0.0 0.0 0.0 1.0\n Zn Zn4 1 0.73 0.73 0.73 1.0\n S S5 1 0.05 0.05 0.05 1.0\n S S6 1 0.78 0.78 0.78 1.0\n S S7 1 0.65 0.65 0.65 1.0\n S S8 1 0.52 0.52 0.52 1.0\n S S9 1 0.92 0.92 0.92 1.0\n", + "zmatrix": "Zn\nZn 1 12.6\nZn 1 6.3 2 180\nZn 3 22.1 1 180 2 -90\nZn 2 6.3 1 0 3 -90\nS 4 2.4 3 0 1 0\nS 5 2.4 2 0 1 90\nS 1 2.4 5 0 7 90\nS 3 2.4 1 0 8 90\nS 2 2.4 7 180 5 90", + "mbid": "mb-log-kvrh-07087", + "atom_sequences": "Zn Zn Zn Zn Zn S S S S S", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn S S S S S 15.92 15.92 15.92 13 13 13", + "crystal_text_llm": "15.9 15.9 15.9\n13 13 13\nZn\n0.60 0.60 0.60\nZn\n0.87 0.87 0.87\nZn\n0.47 0.47 0.47\nZn\n0.00 0.00 0.00\nZn\n0.73 0.73 0.73\nS\n0.05 0.05 0.05\nS\n0.78 0.78 0.78\nS\n0.65 0.65 0.65\nS\n0.52 0.52 0.52\nS\n0.92 0.92 0.92", + "slices": "Zn Zn Zn Zn Zn S S S S S 0 9 o - o 0 9 - o o 0 9 o o - 0 7 o o o 1 8 o o + 1 8 o + o 1 8 + o o 1 9 o o o 2 6 o - o 2 6 - o o 2 6 o o - 2 8 o o o 3 7 - - o 3 7 - o - 3 7 o - - 3 5 o o o 4 5 + o + 4 5 o + + 4 5 + + o 4 6 o o o " + }, + { + "local_env": "Pm\nSr (1a) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nSr (1a) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nO (1a) [Sr]1O[Ta@]23O[Ta@](O1)([Sr]2)[Sr]3\nN (1a) [Sr][N]([Ta])([Ta])[Sr]\nSr (1b) [N][Sr][O].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nSr (1b) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nO (1b) [Sr]1O[Ta]23O[Sr]O[Ta](O1)(O3)O[Sr]O2\nN (1b) [Sr]N([Ta])[Ta]\nTa (2c) [N][Ta]([O])([O])([O])([O])[N]\nTa (2c) [N][Ta]([O])([O])([O])([O])[N]\nO (2c) [O][Ta]12([O])[N][Sr]O[Ta](O2)(O[Sr]O1)([N])[O]\nN (2c) [Sr]N([Ta])[Ta]\nO (2c) [Sr][Ta]O[Ta]\nO (2c) [Ta]1O[Ta][Sr]1", + "composition": "N4O8Sr4Ta4", + "cif_symmetrized": "data_SrTaNO2\n_symmetry_space_group_name_H-M Pm\n_cell_length_a 5.73\n_cell_length_b 8.18\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 6\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr4 Ta4 N4 O8'\n_cell_volume 269.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.99 1.0\n Sr Sr1 1 0.49 0.5 0.49 1.0\n Sr Sr2 1 0.51 0.0 0.49 1.0\n Sr Sr3 1 0.98 0.5 1.0 1.0\n Ta Ta4 2 0.51 0.24 0.99 1.0\n Ta Ta5 2 0.99 0.26 0.5 1.0\n N N6 2 0.73 0.26 0.73 1.0\n N N7 1 0.48 0.0 0.97 1.0\n N N8 1 1.0 0.5 0.46 1.0\n O O9 2 0.22 0.27 0.78 1.0\n O O10 2 0.28 0.23 0.28 1.0\n O O11 2 0.78 0.23 0.23 1.0\n O O12 1 0.01 0.0 0.54 1.0\n O O13 1 0.51 0.5 0.05 1.0\n", + "cif_p1": "data_SrTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 8.18\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr4 Ta4 N4 O8'\n_cell_volume 269.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.99 0.77 0.01 1.0\n Sr Sr1 1 0.49 0.77 0.51 1.0\n Sr Sr2 1 0.49 0.27 0.49 1.0\n Sr Sr3 1 1.0 0.27 0.98 1.0\n Ta Ta4 1 0.99 0.01 0.51 1.0\n Ta Ta5 1 0.99 0.52 0.51 1.0\n Ta Ta6 1 0.5 0.02 0.99 1.0\n Ta Ta7 1 0.5 0.51 0.99 1.0\n N N8 1 0.46 0.27 1.0 1.0\n N N9 1 0.73 0.03 0.73 1.0\n N N10 1 0.73 0.5 0.73 1.0\n N N11 1 0.97 0.77 0.48 1.0\n O O12 1 0.05 0.27 0.51 1.0\n O O13 1 0.23 0.54 0.78 1.0\n O O14 1 0.23 0.99 0.78 1.0\n O O15 1 0.28 0.0 0.28 1.0\n O O16 1 0.28 0.53 0.28 1.0\n O O17 1 0.54 0.77 0.01 1.0\n O O18 1 0.78 0.04 0.22 1.0\n O O19 1 0.78 0.49 0.22 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 2 4.1 1 89\nSr 3 4.0 2 89 1 89\nTa 4 3.5 3 56 2 -139\nTa 4 3.5 2 35 1 1\nTa 4 3.5 3 55 5 -88\nTa 4 3.5 2 35 3 -90\nN 8 2.0 7 7 3 98\nN 5 2.0 7 5 3 -6\nN 6 2.0 8 5 3 7\nN 6 2.0 1 52 2 -56\nO 3 2.5 9 83 8 -97\nO 8 2.0 2 55 13 -33\nO 2 2.8 14 81 8 -100\nO 3 2.7 13 66 10 67\nO 2 2.6 3 42 13 -50\nO 1 2.6 2 43 17 47\nO 5 2.0 16 37 3 -96\nO 6 2.0 1 55 17 34", + "mbid": "mb-log-kvrh-07089", + "atom_sequences": "Sr Sr Sr Sr Ta Ta Ta Ta N N N N O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Ta Ta Ta Ta N N N N O O O O O O O O 5.74 8.18 5.73 90 90 90", + "crystal_text_llm": "5.7 8.2 5.7\n89 90 89\nSr\n0.99 0.77 0.01\nSr\n0.49 0.77 0.51\nSr\n0.49 0.27 0.49\nSr\n1.00 0.27 0.98\nTa\n0.99 0.01 0.51\nTa\n0.99 0.52 0.51\nTa\n0.50 0.02 0.99\nTa\n0.50 0.51 0.99\nN\n0.46 0.27 1.00\nN\n0.73 0.03 0.73\nN\n0.73 0.50 0.73\nN\n0.97 0.77 0.48\nO\n0.05 0.27 0.51\nO\n0.23 0.54 0.78\nO\n0.23 0.99 0.78\nO\n0.28 0.00 0.28\nO\n0.28 0.53 0.28\nO\n0.54 0.77 0.01\nO\n0.78 0.04 0.22\nO\n0.78 0.49 0.22", + "slices": "Sr Sr Sr Sr Ta Ta Ta Ta N N N N O O O O O O O O 0 11 o o - 0 11 o o o 0 10 o o - 0 19 o o o 0 17 o o o 0 17 + o o 0 9 o + - 0 18 o + o 0 13 + o - 0 16 + o o 0 14 + o - 0 15 + + o 1 16 o o o 1 13 o o o 1 15 o + o 1 11 - o o 1 11 o o o 1 14 o o o 1 19 o o o 1 10 o o o 1 18 o + o 1 17 o o o 1 17 o o + 1 9 o + o 2 15 o o o 2 14 o - o 2 16 o o o 2 8 o o - 2 8 o o o 2 13 o o o 2 12 o o o 2 12 + o o 2 18 o o o 2 9 o o o 2 19 o o o 2 10 o o o 3 9 o o o 3 18 o o + 3 8 o o o 3 8 + o o 3 10 o o o 3 19 o o + 3 12 + o o 3 12 + o + 3 14 + - o 3 15 + o + 3 13 + o o 3 16 + o + 4 11 o - o 4 18 o o o 4 9 o o o 4 15 + o o 4 14 + - o 4 12 + o o 5 19 o o o 5 10 o o o 5 11 o o o 5 12 + o o 5 16 + o o 5 13 + o o 6 14 o - o 6 15 o o + 6 8 o o o 6 17 o - + 6 9 o o o 6 18 o o + 7 8 o o o 7 13 o o o 7 16 o o + 7 10 o o o 7 19 o o + 7 17 o o + " + }, + { + "local_env": "P-62m\nFe (1a) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]35[Zr]4568[Fe]7912[Zr]%12%1335[Zr]%10%114\nAl (2d) [Al]12[Zr]345[Zr]67[Zr]892[Al]2%10%115[Zr]5%121[Zr]13[Zr]462[Al]2[Zr]%10%121[Zr]85[Zr]79%112\nZr (3f) [Zr]1234[Al@@]56[Zr]781[Zr]19%104[Fe]4%112[Zr]2%123[Zr]3%10%11[Zr]%10%11%12[Al@]%122[Zr]2614[Al@]89[Zr@]57[Zr@@]%10%12[Al@@]3%112\nZr (3g) [Zr@@]123[Zr@@]45[Al]672[Zr@]28[Zr@]91[Fe@]12[Zr]2%109[Al]934[Zr]3712[Zr]1%109[Zr@]25[Zr@@]68[Fe@@]312", + "composition": "Al2FeZr6", + "cif_symmetrized": "data_Zr6Al2Fe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.97\n_cell_length_b 7.97\n_cell_length_c 3.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Zr6Al2Fe\n_chemical_formula_sum 'Zr6 Al2 Fe1'\n_cell_volume 182.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.25 0.5 1.0\n Zr Zr1 3 0.0 0.6 0.0 1.0\n Al Al2 2 0.33 0.67 0.5 1.0\n Fe Fe3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr6Al2Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 7.97\n_cell_length_c 3.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Al2Fe\n_chemical_formula_sum 'Zr6 Al2 Fe1'\n_cell_volume 182.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.6 0.0 0.0 1.0\n Zr Zr4 1 0.4 0.4 0.0 1.0\n Zr Zr5 1 0.0 0.6 0.0 1.0\n Zr Zr6 1 0.0 0.25 0.5 1.0\n Zr Zr7 1 0.75 0.75 0.5 1.0\n Zr Zr8 1 0.25 0.0 0.5 1.0\n Al Al0 1 0.33 0.67 0.5 1.0\n Al Al1 1 0.67 0.33 0.5 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 4.2\nZr 2 4.2 1 159\nZr 2 3.2 3 50 1 -42\nZr 2 3.3 4 109 1 -109\nZr 2 3.2 1 50 4 8\nAl 2 2.9 3 44 5 23\nAl 2 2.9 1 44 5 -23\nFe 4 2.6 6 48 2 84", + "mbid": "mb-log-kvrh-07113", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Al Al Fe", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Al Al Fe 7.97 7.97 3.32 90 90 120", + "crystal_text_llm": "8.0 8.0 3.3\n90 90 119\nZr\n0.60 0.00 0.00\nZr\n0.40 0.40 0.00\nZr\n0.00 0.60 0.00\nZr\n0.00 0.25 0.50\nZr\n0.75 0.75 0.50\nZr\n0.25 0.00 0.50\nAl\n0.33 0.67 0.50\nAl\n0.67 0.33 0.50\nFe\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Zr Zr Zr Al Al Fe 0 6 o - - 0 6 o - o 0 7 o o - 0 7 o o o 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 3 + o - 0 3 + o o 0 0 o o + 0 8 + o o 1 3 o o - 1 3 o o o 1 8 o o o 1 6 o o - 1 6 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 1 o o + 2 7 - o - 2 7 - o o 2 4 - o - 2 4 - o o 2 8 o + o 2 3 o o - 2 3 o o o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 2 2 o o + 3 7 - o o 3 8 o o o 3 8 o o + 3 5 o o o 3 4 - - o 3 3 o o + 3 6 o o o 4 6 o o o 4 7 o o o 4 8 + + o 4 8 + + + 4 4 o o + 4 5 + + o 5 8 o o o 5 8 o o + 5 6 o - o 5 5 o o + 5 7 o o o 6 6 o o + 7 7 o o + " + }, + { + "local_env": "P6_3/mmc\nNa (2a) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na].[Na]\nNa (2c) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na]", + "composition": "Na4", + "cif_symmetrized": "data_Na\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 11.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 144.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Na Na1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Na\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 11.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na\n_chemical_formula_sum Na4\n_cell_volume 144.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.33 0.67 0.25 1.0\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Na\nNa 1 3.7\nNa 2 3.7 1 108\nNa 3 3.7 2 119 1 145", + "mbid": "mb-log-kvrh-07117", + "atom_sequences": "Na Na Na Na", + "atom_sequences_plusplus": "Na Na Na Na 3.73 3.73 11.96 90 90 120", + "crystal_text_llm": "3.7 3.7 12.0\n90 90 120\nNa\n0.00 0.00 0.00\nNa\n0.33 0.67 0.25\nNa\n0.00 0.00 0.50\nNa\n0.67 0.33 0.75", + "slices": "Na Na Na Na 0 1 - - o 0 1 o o o 0 1 o - o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P6_3/mmc\nY (2a) [O][Y]([O])([O])([O])([O])[O]\nAu (2c) [O][Au][O]\nO (4f) [Y]O[Au].[Y][Y]", + "composition": "Au2O4Y2", + "cif_symmetrized": "data_YAuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YAuO2\n_chemical_formula_sum 'Y2 Au2 O4'\n_cell_volume 136.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Au Au1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_YAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAuO2\n_chemical_formula_sum 'Y2 Au2 O4'\n_cell_volume 136.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Y Y5 1 0.0 0.0 0.5 1.0\n Au Au6 1 0.67 0.33 0.75 1.0\n Au Au7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.33 0.67 0.08 1.0\n O O3 1 0.67 0.33 0.58 1.0\n", + "zmatrix": "Y\nY 1 6.1\nAu 2 3.7 1 146\nAu 1 3.7 2 34 3 -60\nO 4 2.0 2 34 3 -35\nO 3 2.0 2 146 5 128\nO 4 2.0 1 34 5 -180\nO 3 2.0 2 34 5 -52", + "mbid": "mb-log-kvrh-07122", + "atom_sequences": "Y Y Au Au O O O O", + "atom_sequences_plusplus": "Y Y Au Au O O O O 3.59 3.59 12.19 90 90 120", + "crystal_text_llm": "3.6 3.6 12.2\n90 90 120\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nAu\n0.67 0.33 0.75\nAu\n0.33 0.67 0.25\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58", + "slices": "Y Y Au Au O O O O 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 7 o o o 2 5 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "P4/mbm\nLa (2a) [Si]1234[La]56789%10%11%12%13%14[La]%15%16%171[La]1%1836[La]3625[La]247%15[Si]493[La]35%112[Si]278[La]8%12%18([Si]%10%161[La]%14%17578)[La]%136432\nSi (4g) [La][Si]([Si]([La])([La])[La])[La]1[La]2[La]1[La]2\nLa (4h) [Si]1[La]2[Si][La]3[Si]1[La][Si]1[Si][La]2[Si][La]31", + "composition": "La6Si4", + "cif_symmetrized": "data_La3Si2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.93\n_cell_length_b 7.93\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural La3Si2\n_chemical_formula_sum 'La6 Si4'\n_cell_volume 279.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.18 0.68 0.5 1.0\n La La1 2 0.0 0.0 0.0 1.0\n Si Si2 4 0.11 0.39 0.0 1.0\n", + "cif_p1": "data_La3Si2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 7.93\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Si2\n_chemical_formula_sum 'La6 Si4'\n_cell_volume 279.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.5 0.68 0.82 1.0\n La La5 1 0.5 0.82 0.32 1.0\n La La6 1 0.5 0.32 0.18 1.0\n La La7 1 0.5 0.18 0.68 1.0\n La La8 1 0.0 0.5 0.5 1.0\n La La9 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.0 0.61 0.11 1.0\n Si Si1 1 0.0 0.89 0.61 1.0\n Si Si2 1 0.0 0.11 0.39 1.0\n Si Si3 1 0.0 0.39 0.89 1.0\n", + "zmatrix": "La\nLa 1 4.1\nLa 2 4.1 1 90\nLa 1 4.1 3 45 2 -180\nLa 1 3.7 2 56 3 -47\nLa 3 3.7 5 100 4 95\nSi 3 3.2 5 55 2 -63\nSi 2 3.2 5 55 1 -63\nSi 4 3.2 6 22 5 55\nSi 1 3.2 5 55 4 -63", + "mbid": "mb-log-kvrh-07130", + "atom_sequences": "La La La La La La Si Si Si Si", + "atom_sequences_plusplus": "La La La La La La Si Si Si Si 4.44 7.93 7.93 90 90 90", + "crystal_text_llm": "4.4 7.9 7.9\n90 90 90\nLa\n0.50 0.68 0.82\nLa\n0.50 0.82 0.32\nLa\n0.50 0.32 0.18\nLa\n0.50 0.18 0.68\nLa\n0.00 0.50 0.50\nLa\n0.00 0.00 0.00\nSi\n0.00 0.61 0.11\nSi\n0.00 0.89 0.61\nSi\n0.00 0.11 0.39\nSi\n0.00 0.39 0.89", + "slices": "La La La La La La Si Si Si Si 0 4 o o o 0 4 + o o 0 6 o o + 0 6 + o + 0 9 o o o 0 9 + o o 0 7 o o o 0 7 + o o 0 5 o + + 0 5 + + + 0 2 o o + 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 5 o + o 1 5 + + o 1 8 o + o 1 8 + + o 1 7 o o o 1 7 + o o 1 3 o + o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 6 o o o 2 6 + o o 2 9 o o - 2 9 + o - 2 4 o o o 2 4 + o o 3 8 o o o 3 8 + o o 3 7 o - o 3 7 + - o 3 5 o o + 3 5 + o + 3 4 o o o 3 4 + o o 3 9 o o o 3 9 + o o 4 8 o o o 4 9 o o o 4 6 o o o 4 7 o o o 5 7 o - - 5 6 o - o 5 9 o o - 5 8 o o o 6 9 o o - 7 8 o + o " + }, + { + "local_env": "Pm-3m\nTi (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ti]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@@]45[Ti@@]62[Pt]278[Ti]9%105[Pt@]54[Pt@]41[Ti]1%113[Pt]362[Pt]261[Ti]54([Pt]79%1132)[Pt@@]8%106", + "composition": "Pt3Ti", + "cif_symmetrized": "data_TiPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiPt3\n_chemical_formula_sum 'Ti1 Pt3'\n_cell_volume 61.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPt3\n_chemical_formula_sum 'Ti1 Pt3'\n_cell_volume 61.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nPt 1 2.8\nPt 1 2.8 2 60\nPt 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-07131", + "atom_sequences": "Ti Pt Pt Pt", + "atom_sequences_plusplus": "Ti Pt Pt Pt 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Ti Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "I4_1/amd\nH (4d) [V]123[VH]45[V]62[V]21[V]34[V]562\nV (8h) [VH3]", + "composition": "H4V8", + "cif_symmetrized": "data_V2H\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.9\n_cell_length_b 5.9\n_cell_length_c 6.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural V2H\n_chemical_formula_sum 'V16 H8'\n_cell_volume 232.22\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 16 0.0 0.25 0.36 1.0\n H H1 8 0.0 0.25 0.62 1.0\n", + "cif_p1": "data_V2H\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 5.34\n_cell_angle_alpha 112.96\n_cell_angle_beta 112.96\n_cell_angle_gamma 102.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2H\n_chemical_formula_sum 'V8 H4'\n_cell_volume 116.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.73 0.73 0.5 1.0\n V V1 1 0.73 0.73 0.0 1.0\n V V2 1 0.23 0.73 0.5 1.0\n V V3 1 0.73 0.23 1.0 1.0\n V V4 1 0.27 0.27 0.5 1.0\n V V5 1 0.27 0.27 1.0 1.0\n V V6 1 0.77 0.27 0.5 1.0\n V V7 1 0.27 0.77 0.0 1.0\n H H8 1 0.0 0.5 0.0 1.0\n H H9 1 0.5 0.0 0.5 1.0\n H H10 1 0.0 0.0 0.0 1.0\n H H11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "V\nV 1 2.7\nV 1 2.7 2 113\nV 1 4.5 3 84 2 -150\nV 3 2.5 4 28 1 104\nV 4 2.5 5 58 3 87\nV 1 2.5 5 56 4 45\nV 2 2.5 3 36 1 -173\nH 8 1.8 3 47 1 120\nH 7 1.8 5 51 4 54\nH 5 2.1 9 53 10 -50\nH 5 1.8 6 51 10 87", + "mbid": "mb-log-kvrh-07133", + "atom_sequences": "V V V V V V V V H H H H", + "atom_sequences_plusplus": "V V V V V V V V H H H H 5.34 5.34 5.34 112 112 102", + "crystal_text_llm": "5.3 5.3 5.3\n112 112 102\nV\n0.73 0.73 0.50\nV\n0.73 0.73 0.00\nV\n0.23 0.73 0.50\nV\n0.73 0.23 1.00\nV\n0.27 0.27 0.50\nV\n0.27 0.27 1.00\nV\n0.77 0.27 0.50\nV\n0.27 0.77 0.00\nH\n0.00 0.50 0.00\nH\n0.50 0.00 0.50\nH\n0.00 0.00 0.00\nH\n0.00 0.00 0.50", + "slices": "V V V V V V V V H H H H 0 9 o + o 0 11 + + o 0 10 + + + 1 8 + o o 1 10 + + o 1 11 + + o 2 8 o o o 2 11 o + o 2 9 o + o 3 9 o o o 3 10 + o + 3 8 + o + 4 10 o o o 4 11 o o o 4 9 o o o 5 11 o o o 5 10 o o + 5 8 o o + 6 9 o o o 6 11 + o o 6 8 + o + 7 8 o o o 7 10 o + o 7 9 o + o " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li][Cu]1234[Sn]5[Cu]674[Sn]2[Cu]243[Sn]1[Cu]132[Sn]4[Cu]243[Cu]56([Sn]72)[Sn]14\nSn (2c) [Li][Cu][Cu]([Cu]12([Li])[Cu]([Li])[Cu]([Cu@]3([Sn@]42[Cu]1[Cu]34)[Li])[Li])[Li]\nCu (4f) [Li][Cu]1[Sn][Cu@]23[Cu@]4([Sn@@]1([Cu][Sn]34)[Cu]([Sn]2)[Li])[Li]", + "composition": "Cu4Li2Sn2", + "cif_symmetrized": "data_LiCu2Sn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiCu2Sn\n_chemical_formula_sum 'Li2 Cu4 Sn2'\n_cell_volume 122.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.33 0.67 0.91 1.0\n Sn Sn2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_LiCu2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCu2Sn\n_chemical_formula_sum 'Li2 Cu4 Sn2'\n_cell_volume 122.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.67 0.33 0.41 1.0\n Cu Cu3 1 0.33 0.67 0.91 1.0\n Cu Cu4 1 0.67 0.33 0.09 1.0\n Cu Cu5 1 0.33 0.67 0.59 1.0\n Sn Sn6 1 0.67 0.33 0.75 1.0\n Sn Sn7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 3.8\nCu 1 2.6 2 75\nCu 1 4.0 3 85 2 -147\nCu 3 2.5 2 38 1 180\nCu 4 2.5 1 38 3 57\nSn 3 2.6 6 61 4 0\nSn 6 2.6 3 61 5 0", + "mbid": "mb-log-kvrh-07141", + "atom_sequences": "Li Li Cu Cu Cu Cu Sn Sn", + "atom_sequences_plusplus": "Li Li Cu Cu Cu Cu Sn Sn 4.3 4.3 7.65 90 90 120", + "crystal_text_llm": "4.3 4.3 7.7\n90 90 120\nLi\n0.00 0.00 0.50\nLi\n0.00 0.00 0.00\nCu\n0.67 0.33 0.41\nCu\n0.33 0.67 0.91\nCu\n0.67 0.33 0.09\nCu\n0.33 0.67 0.59\nSn\n0.67 0.33 0.75\nSn\n0.33 0.67 0.25", + "slices": "Li Li Cu Cu Cu Cu Sn Sn 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 6 o o o 0 6 - o o 0 6 - - o 0 7 o - o 0 7 o o o 0 7 - - o 1 3 - - - 1 3 o - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 1 6 o o - 1 6 - o - 1 6 - - - 1 7 o - o 1 7 o o o 1 7 - - o 2 7 o o o 2 7 o - o 2 7 + o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o o 2 6 o o o 3 6 - o o 3 6 o o o 3 6 o + o 3 4 - o + 3 4 o o + 3 4 o + + 3 5 o o o 3 7 o o + 4 7 o o o 4 7 o - o 4 7 + o o 4 6 o o - 5 6 - o o 5 6 o o o 5 6 o + o 5 7 o o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Sm@@]123[Fe]4567[Fe@]89[Fe]%10%11%121[Fe@@]14[Fe@@]45[Fe]5%13%147[Fe]7%15%163[Fe@]3([Fe]%17%18%192[Fe]2%20%12([Fe@@]%101[Fe@]3%19%20)[Fe@@]9%11[Fe@]%182[Fe@]7%17[Fe@@]%13%15[Fe@]685)[Fe@]4%14%16\nFe (2c) [Fe]123[Fe]4567[Sm]89%102[Fe]2%11%121[Sm]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Sm]%14%1531[Fe]%1342\nFe (3g) [Fe]1234[Sm]567[Sm]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Sm]1%102[Sm]%13%145[Fe]%15%1671)[Fe]%11%12346", + "composition": "Fe5Sm", + "cif_symmetrized": "data_SmFe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmFe5\n_chemical_formula_sum 'Sm1 Fe5'\n_cell_volume 88.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n Fe Fe2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SmFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmFe5\n_chemical_formula_sum 'Sm1 Fe5'\n_cell_volume 88.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.0 0.0 0.0 1.0\n Fe Fe0 1 0.33 0.67 0.0 1.0\n Fe Fe1 1 0.67 0.33 0.0 1.0\n Fe Fe2 1 0.5 0.0 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.5 1.0\n Fe Fe4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sm\nFe 1 2.9\nFe 1 2.9 2 60\nFe 3 2.5 1 73 2 123\nFe 2 2.5 3 53 4 33\nFe 2 2.5 5 62 1 79", + "mbid": "mb-log-kvrh-07151", + "atom_sequences": "Sm Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Sm Fe Fe Fe Fe Fe 5.09 5.09 3.94 90 90 120", + "crystal_text_llm": "5.1 5.1 3.9\n90 90 120\nSm\n0.00 0.00 0.00\nFe\n0.33 0.67 0.00\nFe\n0.67 0.33 0.00\nFe\n0.50 0.00 0.50\nFe\n0.50 0.50 0.50\nFe\n0.00 0.50 0.50", + "slices": "Sm Fe Fe Fe Fe Fe 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P6_3/mmc\nTb (2a) [Tl]12[Tb]345[Tl]6[Tb@]72[Tl]2[Tb@@]81[Tb@@]14[Tb@]45[Tb@]57[Tb@]76[Tl]3[Tb@@]31[Tl]8[Tb]245[Tl]73\nTl (2c) [Tb]12[Tb@]34[Tb]567[Tb@]82[Tb]29%10[Tb@]%111[Tb]13([Tb@]45[Tb]([Tb@@]2%111)[Tb@@]689)[Tl]7%10\nTb (2d) [Tb]1[Tl]2[Tb]3[Tb]4[Tl]5[Tb]1[Tb]125([Tl]34)[Tl]2[Tb]3[Tl]1[Tb]23", + "composition": "Tb4Tl2", + "cif_symmetrized": "data_Tb2Tl\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tb2Tl\n_chemical_formula_sum 'Tb4 Tl2'\n_cell_volume 173.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Tb Tb1 2 0.33 0.67 0.75 1.0\n Tl Tl2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tb2Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2Tl\n_chemical_formula_sum 'Tb4 Tl2'\n_cell_volume 173.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Tb Tb1 1 0.0 0.0 0.5 1.0\n Tb Tb2 1 0.33 0.67 0.75 1.0\n Tb Tb3 1 0.67 0.33 0.25 1.0\n Tl Tl4 1 0.33 0.67 0.25 1.0\n Tl Tl5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 3.4\nTb 2 3.6 1 118\nTb 1 3.6 2 62 3 60\nTl 4 3.1 3 47 1 50\nTl 3 3.1 4 47 2 90", + "mbid": "mb-log-kvrh-07153", + "atom_sequences": "Tb Tb Tb Tb Tl Tl", + "atom_sequences_plusplus": "Tb Tb Tb Tb Tl Tl 5.44 5.44 6.76 90 90 120", + "crystal_text_llm": "5.4 5.4 6.8\n90 90 119\nTb\n0.00 0.00 0.00\nTb\n0.00 0.00 0.50\nTb\n0.33 0.67 0.75\nTb\n0.67 0.33 0.25\nTl\n0.33 0.67 0.25\nTl\n0.67 0.33 0.75", + "slices": "Tb Tb Tb Tb Tl Tl 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Pr]345[Pr]671[Pr@]15[Pr@@]58[Pr@@]94[Pr]423[Pr@]26[Pr@@]37[Pr@]18[Pr@@]13[Pr@]42[Pr@]591\nPr (3c) [Pr]1[Pr@]23[Tl]4[Pr]5[Pr@]64[Tl]4[Pr@@]71[Pr]183[Tl]2[Pr]235[Pr@]71[Pr]643[Tl]82", + "composition": "Pr3Tl", + "cif_symmetrized": "data_Pr3Tl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pr3Tl\n_chemical_formula_sum 'Pr3 Tl1'\n_cell_volume 128.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pr3Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3Tl\n_chemical_formula_sum 'Pr3 Tl1'\n_cell_volume 128.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.0 0.5 1.0\n Pr Pr1 1 0.0 0.5 0.5 1.0\n Pr Pr2 1 0.5 0.5 0.0 1.0\n Tl Tl3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.6\nPr 1 3.6 2 60\nTl 1 3.6 2 60 3 -71", + "mbid": "mb-log-kvrh-07154", + "atom_sequences": "Pr Pr Pr Tl", + "atom_sequences_plusplus": "Pr Pr Pr Tl 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nPr\n0.50 0.00 0.50\nPr\n0.00 0.50 0.50\nPr\n0.50 0.50 0.00\nTl\n0.00 0.00 0.00", + "slices": "Pr Pr Pr Tl 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P6_3/mmc\nLi (2b) [Li][Li].[Li][Li].[Li][Li].[Li][Sb].[Sb].[Sb]\nSb (2c) [Li][Sb]([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li]\nLi (4f) [Li][Sb]([Li])[Li].[Li][Sb][Li].[Li][Li].[Li][Sb].[Sb]", + "composition": "Li6Sb2", + "cif_symmetrized": "data_Li3Sb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 8.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li3Sb\n_chemical_formula_sum 'Li6 Sb2'\n_cell_volume 159.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.91 1.0\n Li Li1 2 0.0 0.0 0.25 1.0\n Sb Sb2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 8.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Sb\n_chemical_formula_sum 'Li6 Sb2'\n_cell_volume 159.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.91 1.0\n Li Li1 1 0.67 0.33 0.41 1.0\n Li Li2 1 0.0 0.0 0.25 1.0\n Li Li3 1 0.0 0.0 0.75 1.0\n Li Li4 1 0.33 0.67 0.59 1.0\n Li Li5 1 0.67 0.33 0.09 1.0\n Sb Sb6 1 0.67 0.33 0.75 1.0\n Sb Sb7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nLi 2 3.0 1 98\nLi 1 3.0 2 52 3 48\nLi 1 2.7 4 63 2 37\nLi 2 2.7 3 63 5 -129\nSb 4 2.7 2 46 1 -51\nSb 3 2.7 5 46 2 -89", + "mbid": "mb-log-kvrh-07169", + "atom_sequences": "Li Li Li Li Li Li Sb Sb", + "atom_sequences_plusplus": "Li Li Li Li Li Li Sb Sb 4.69 4.69 8.35 90 90 120", + "crystal_text_llm": "4.7 4.7 8.3\n90 90 120\nLi\n0.33 0.67 0.91\nLi\n0.67 0.33 0.41\nLi\n0.00 0.00 0.25\nLi\n0.00 0.00 0.75\nLi\n0.33 0.67 0.59\nLi\n0.67 0.33 0.09\nSb\n0.67 0.33 0.75\nSb\n0.33 0.67 0.25", + "slices": "Li Li Li Li Li Li Sb Sb 0 6 - o o 0 6 o o o 0 6 o + o 0 5 - o + 0 5 o o + 0 5 o + + 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 0 7 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 7 o o o 1 7 o - o 1 7 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 1 6 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 6 - o o 3 6 - - o 3 6 o o o 4 6 - o o 4 6 o o o 4 6 o + o 4 7 o o o 5 7 o o o 5 7 o - o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "P6/mmm\nY (1a) [Zn]1234[Zn@]56[Zn@]73[Zn]389[Zn@]%102[Zn@@]21[Zn]1%115[Y]5%1243[Zn]34%13[Zn@]%14%15[Zn@]61[Zn]1%12%14[Zn@]2%11[Zn@]31[Zn@@]14[Zn@]8%10[Zn]251[Zn@]79[Zn@@]%13%152\nZn (2c) [Zn]123[Zn]4567[Y]89%102[Zn]2%11%121[Y]1%1334[Zn]34%145[Zn]5%1568[Zn]6723[Zn]23%111[Zn]19%126[Zn]%105[Y]%14%1531[Zn]%1342\nZn (3g) [Zn]1234[Y]567[Y]891[Zn]1%103[Zn]3%11%122[Zn]245[Y]453[Zn]3%137[Zn]7%1468[Zn]69([Y]1%114[Zn]5%13%146)[Zn]%10%12237", + "composition": "YZn5", + "cif_symmetrized": "data_YZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YZn5\n_chemical_formula_sum 'Y1 Zn5'\n_cell_volume 103.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn5\n_chemical_formula_sum 'Y1 Zn5'\n_cell_volume 103.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y5 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.33 0.67 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.0 1.0\n Zn Zn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nZn 1 3.4\nZn 2 2.6 1 60\nZn 1 3.1 3 60 2 -122\nZn 4 2.6 1 73 3 122\nZn 3 2.6 4 54 2 32", + "mbid": "mb-log-kvrh-07181", + "atom_sequences": "Y Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Y Zn Zn Zn Zn Zn 5.32 5.32 4.23 90 90 120", + "crystal_text_llm": "5.3 5.3 4.2\n90 90 120\nY\n0.00 0.00 0.00\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50", + "slices": "Y Zn Zn Zn Zn Zn 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "Immm\nO (1a) O1[Cu]234[Ca][Cu]1([Ca]2)([Ca]3)[Ca]4\nCu (1d) [O][Cu]([O])([O])[O]\nO (2j) [Ca]O[Cu]12([Ca][Ca]2)[Ca][Ca]1\nCa (2j) [O][Ca][O].[O].[O].[O].[O].[O]", + "composition": "Ca2CuO3", + "cif_symmetrized": "data_Ca2CuO3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.29\n_cell_length_b 3.83\n_cell_length_c 12.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ca2CuO3\n_chemical_formula_sum 'Ca4 Cu2 O6'\n_cell_volume 153.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.5 0.35 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.5 0.16 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ca2CuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.83\n_cell_length_c 6.59\n_cell_angle_alpha 106.89\n_cell_angle_beta 104.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CuO3\n_chemical_formula_sum 'Ca2 Cu1 O3'\n_cell_volume 76.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca3 1 0.35 0.85 0.7 1.0\n Ca Ca4 1 0.65 0.15 0.3 1.0\n Cu Cu5 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.0 0.0 1.0\n O O1 1 0.84 0.34 0.68 1.0\n O O2 1 0.16 0.66 0.32 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCu 2 3.1 1 80\nO 3 1.9 2 52 1 -124\nO 2 2.3 1 46 4 -149\nO 3 2.0 1 0 2 -73", + "mbid": "mb-log-kvrh-07182", + "atom_sequences": "Ca Ca Cu O O O", + "atom_sequences_plusplus": "Ca Ca Cu O O O 3.29 3.83 6.59 106 104 90", + "crystal_text_llm": "3.3 3.8 6.6\n106 104 89\nCa\n0.35 0.85 0.70\nCa\n0.65 0.15 0.30\nCu\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.84 0.34 0.68\nO\n0.16 0.66 0.32", + "slices": "Ca Ca Cu O O O 0 5 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 3 o + + 0 3 + + + 1 3 o o o 1 3 + o o 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 4 o o o 2 4 - o - 2 3 o + o 2 3 o o o 2 5 o o o " + }, + { + "local_env": "P6_3mc\nC (2a) [C][C]([C])[C]\nC (2b) [C][C]([C])[C]\nC (2b) [C][C]([C])[C]\nC (2b) [C][C]([C])[C]\nC (2b) [C][C]([C])[C]\nC (2b) [C][C]([C])[C]", + "composition": "C12", + "cif_symmetrized": "data_C\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 31.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 168.61\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 4 0.33 0.67 0.13 1.0\n C C1 4 0.33 0.67 0.63 1.0\n C C2 2 0.0 0.0 0.25 1.0\n C C3 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 31.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C12\n_cell_volume 168.63\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.17 0.83 1.0 1.0\n C C1 1 0.17 0.83 0.5 1.0\n C C2 1 0.17 0.83 0.73 1.0\n C C3 1 0.17 0.83 0.23 1.0\n C C4 1 0.5 0.5 0.62 1.0\n C C5 1 0.83 0.17 0.23 1.0\n C C6 1 0.5 0.5 0.12 1.0\n C C7 1 0.17 0.83 0.62 1.0\n C C8 1 0.83 0.17 0.73 1.0\n C C9 1 0.83 0.17 0.12 1.0\n C C10 1 0.83 0.17 0.5 1.0\n C C11 1 0.83 0.17 1.0 1.0\n", + "zmatrix": "C\nC 1 16.0\nC 2 7.5 1 0\nC 2 8.5 3 180 1 180\nC 3 4.0 2 21 1 0\nC 4 2.8 2 90 5 0\nC 4 4.0 6 69 2 180\nC 5 1.4 3 69 2 0\nC 3 2.8 5 69 8 180\nC 7 1.4 6 69 4 -180\nC 2 2.8 5 69 8 -180\nC 1 2.8 9 71 3 -180", + "mbid": "mb-log-kvrh-07189", + "atom_sequences": "C C C C C C C C C C C C", + "atom_sequences_plusplus": "C C C C C C C C C C C C 2.47 2.47 31.98 90 90 119", + "crystal_text_llm": "2.5 2.5 32.0\n90 90 119\nC\n0.17 0.83 1.00\nC\n0.17 0.83 0.50\nC\n0.17 0.83 0.73\nC\n0.17 0.83 0.23\nC\n0.50 0.50 0.62\nC\n0.83 0.17 0.23\nC\n0.50 0.50 0.12\nC\n0.17 0.83 0.62\nC\n0.83 0.17 0.73\nC\n0.83 0.17 0.12\nC\n0.83 0.17 0.50\nC\n0.83 0.17 1.00", + "slices": "C C C C C C C C C C C C 0 11 - + o 0 11 - o o 0 11 o + o 1 10 - + o 1 10 - o o 1 10 o + o 2 8 - + o 2 8 - o o 2 8 o + o 3 5 - + o 3 5 - o o 3 5 o + o 4 7 o - o 4 7 o o o 4 7 + o o 6 9 - o o 6 9 o o o 6 9 o + o " + }, + { + "local_env": "Ibam\nMn (2b) [S][Mn]([S])([S])[S]\nMn (4g) [S][Mn]([S])([S])[S]\nCs (4j) [Cs]S[Mn]S[Cs].[S][Mn]S[Cs].[S][Cs].[S][Cs].[S].[S]\nS (8k) [Mn]1[Mn]2[S]1[Mn]2", + "composition": "Cs4Mn6S8", + "cif_symmetrized": "data_Cs2Mn3S4\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.13\n_cell_length_b 11.68\n_cell_length_c 14.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Cs2Mn3S4\n_chemical_formula_sum 'Cs8 Mn12 S16'\n_cell_volume 1017.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.24 0.88 0.5 1.0\n Mn Mn1 8 0.0 0.23 0.25 1.0\n Mn Mn2 4 0.0 0.5 0.25 1.0\n S S3 16 0.22 0.36 0.16 1.0\n", + "cif_p1": "data_Cs2Mn3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13\n_cell_length_b 9.7\n_cell_length_c 9.7\n_cell_angle_alpha 74.04\n_cell_angle_beta 71.58\n_cell_angle_gamma 71.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Mn3S4\n_chemical_formula_sum 'Cs4 Mn6 S8'\n_cell_volume 508.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs14 1 0.24 0.12 0.88 1.0\n Cs Cs15 1 0.74 0.38 0.62 1.0\n Cs Cs16 1 0.26 0.62 0.38 1.0\n Cs Cs17 1 0.76 0.88 0.12 1.0\n Mn Mn8 1 0.25 0.25 0.25 1.0\n Mn Mn9 1 0.75 0.75 0.75 1.0\n Mn Mn10 1 0.75 0.48 0.02 1.0\n Mn Mn11 1 0.75 0.02 0.48 1.0\n Mn Mn12 1 0.25 0.98 0.52 1.0\n Mn Mn13 1 0.25 0.52 0.98 1.0\n S S0 1 0.94 0.48 0.21 1.0\n S S1 1 0.13 0.02 0.29 1.0\n S S2 1 0.56 0.29 0.02 1.0\n S S3 1 0.37 0.21 0.48 1.0\n S S4 1 0.44 0.71 0.98 1.0\n S S5 1 0.63 0.79 0.52 1.0\n S S6 1 0.87 0.98 0.71 1.0\n S S7 1 0.06 0.52 0.79 1.0\n", + "zmatrix": "Cs\nCs 1 4.3\nCs 2 4.0 1 89\nCs 3 4.3 2 89 1 180\nMn 3 4.1 1 70 2 114\nMn 2 4.1 4 70 3 -114\nMn 3 4.0 5 59 4 -5\nMn 2 4.0 5 43 1 72\nMn 3 4.0 6 43 4 -72\nMn 2 4.0 6 59 1 5\nS 7 2.4 4 57 2 -32\nS 5 2.5 8 89 7 147\nS 7 2.4 5 34 12 28\nS 8 2.4 5 34 1 -20\nS 10 2.4 6 34 9 -104\nS 9 2.4 6 34 4 20\nS 6 2.5 16 100 15 -123\nS 10 2.4 1 57 3 32", + "mbid": "mb-log-kvrh-07194", + "atom_sequences": "Cs Cs Cs Cs Mn Mn Mn Mn Mn Mn S S S S S S S S", + "atom_sequences_plusplus": "Cs Cs Cs Cs Mn Mn Mn Mn Mn Mn S S S S S S S S 6.13 9.7 9.7 74 71 71", + "crystal_text_llm": "6.1 9.7 9.7\n74 71 71\nCs\n0.24 0.12 0.88\nCs\n0.74 0.38 0.62\nCs\n0.26 0.62 0.38\nCs\n0.76 0.88 0.12\nMn\n0.25 0.25 0.25\nMn\n0.75 0.75 0.75\nMn\n0.75 0.48 0.02\nMn\n0.75 0.02 0.48\nMn\n0.25 0.98 0.52\nMn\n0.25 0.52 0.98\nS\n0.94 0.48 0.21\nS\n0.13 0.02 0.29\nS\n0.56 0.29 0.02\nS\n0.37 0.21 0.48\nS\n0.44 0.71 0.98\nS\n0.63 0.79 0.52\nS\n0.87 0.98 0.71\nS\n0.06 0.52 0.79", + "slices": "Cs Cs Cs Cs Mn Mn Mn Mn Mn Mn S S S S S S S S 0 8 o - o 0 16 - - o 0 16 o - o 0 11 o o + 0 3 - - + 0 3 o - + 0 17 o o o 0 1 - o o 0 1 o o o 0 12 - o + 0 12 o o + 0 6 - o + 0 7 o o o 0 5 o - o 0 14 o - o 0 13 o o o 0 4 o o + 0 9 o o o 1 13 o o o 1 13 + o o 1 7 o o o 1 12 o o + 1 16 o - o 1 2 o o o 1 2 + o o 1 17 o o o 1 17 + o o 1 9 o o o 1 4 + o o 1 8 + - o 1 15 o o o 1 10 o o o 1 6 o o + 1 5 o o o 2 4 o o o 2 9 o o - 2 10 - o o 2 10 o o o 2 17 o o o 2 13 o o o 2 3 - o o 2 3 o o o 2 7 - + o 2 15 - o o 2 15 o o o 2 5 - o o 2 6 o o o 2 11 o + o 2 14 o o - 2 8 o o o 3 6 o o o 3 14 o o - 3 14 + o - 3 5 o o - 3 15 o o o 3 12 o + o 3 11 o + o 3 11 + + o 3 4 o + o 3 8 o o o 3 9 + o - 3 10 o o o 3 16 o o - 3 7 o + o 4 11 o o o 4 10 - o o 4 13 o o o 4 12 o o o 5 14 o o o 5 15 o o o 5 17 + o o 5 16 o o o 6 12 o o o 6 14 o o - 6 17 + o - 6 10 o o o 7 15 o - o 7 13 o o o 7 11 + o o 7 16 o - o 8 11 o + o 8 16 - o o 8 15 o o o 8 13 o + o 9 17 o o o 9 10 - o + 9 12 o o + 9 14 o o o " + }, + { + "local_env": "C2/c\nFe (2a) F[Fe](F)(F)(F)(F)F\nF (2e) F[Fe](F)(F)(F)F.F[Fe](F)(F)F.[Li]\nLi (2e) [Li]F.[F].[F].[F].[F].[F].[F]\nF (4f) F[Fe].[Li]\nF (4f) F[Fe].[Li]", + "composition": "F10Fe2Li2", + "cif_symmetrized": "data_LiFeF5\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.48\n_cell_length_b 6.07\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LiFeF5\n_chemical_formula_sum 'Li4 Fe4 F20'\n_cell_volume 351.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.75 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n F F2 8 0.02 0.29 0.46 1.0\n F F3 8 0.24 0.97 0.63 1.0\n F F4 4 0.0 0.1 0.75 1.0\n", + "cif_p1": "data_LiFeF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 7.72\n_cell_angle_alpha 67.76\n_cell_angle_beta 112.24\n_cell_angle_gamma 108.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF5\n_chemical_formula_sum 'Li2 Fe2 F10'\n_cell_volume 175.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.75 1.0\n Li Li1 1 0.5 0.5 0.25 1.0\n Fe Fe2 1 0.0 0.0 0.5 1.0\n Fe Fe3 1 0.0 0.0 0.0 1.0\n F F4 1 0.21 0.74 0.63 1.0\n F F5 1 0.73 0.69 0.96 1.0\n F F6 1 0.26 0.79 0.13 1.0\n F F7 1 0.1 0.1 0.75 1.0\n F F8 1 0.69 0.73 0.54 1.0\n F F9 1 0.31 0.27 0.46 1.0\n F F10 1 0.9 0.9 0.25 1.0\n F F11 1 0.74 0.21 0.87 1.0\n F F12 1 0.27 0.31 0.04 1.0\n F F13 1 0.79 0.26 0.37 1.0\n", + "zmatrix": "Li\nLi 1 3.9\nFe 1 3.6 2 58\nFe 2 3.6 3 65 1 -180\nF 1 2.0 3 88 2 94\nF 1 2.0 5 95 3 -163\nF 2 2.0 5 62 3 112\nF 3 2.0 1 41 5 -86\nF 1 2.0 2 40 5 -88\nF 3 1.8 2 20 8 -14\nF 2 2.4 9 62 7 89\nF 1 2.0 6 90 9 95\nF 4 1.8 2 20 7 76\nF 2 2.0 10 90 13 -95", + "mbid": "mb-log-kvrh-07223", + "atom_sequences": "Li Li Fe Fe F F F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F F F 5.21 5.21 7.72 67 112 108", + "crystal_text_llm": "5.2 5.2 7.7\n67 112 108\nLi\n0.50 0.50 0.75\nLi\n0.50 0.50 0.25\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nF\n0.21 0.74 0.63\nF\n0.73 0.69 0.96\nF\n0.26 0.79 0.13\nF\n0.10 0.10 0.75\nF\n0.69 0.73 0.54\nF\n0.31 0.27 0.46\nF\n0.90 0.90 0.25\nF\n0.74 0.21 0.87\nF\n0.27 0.31 0.04\nF\n0.79 0.26 0.37", + "slices": "Li Li Fe Fe F F F F F F F F F F 0 4 o o o 0 11 o o o 0 8 o o o 0 5 o o o 0 7 o o o 1 12 o o o 1 9 o o o 1 6 o o o 1 13 o o o 1 10 o o o 2 10 - - o 2 8 - - o 2 13 - o o 2 4 o - o 2 9 o o o 2 7 o o o 3 5 - - - 3 10 - - o 3 11 - o - 3 6 o - o 3 7 o o - 3 12 o o o " + }, + { + "local_env": "I-42m\nGe (1a) [O][Ge]([O])([O])[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nZr (2d) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (4i) [Ge]O[Zr].[Zr][Zr]\nO (4i) [O][Zr]1([O])O[Zr@]2([O])O[Zr@](O1)(O2)[O]", + "composition": "GeO8Zr3", + "cif_symmetrized": "data_Zr3GeO8\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 10.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Zr3GeO8\n_chemical_formula_sum 'Zr6 Ge2 O16'\n_cell_volume 273.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.5 0.25 1.0\n Zr Zr1 2 0.0 0.0 0.5 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n O O3 8 0.2 0.2 0.66 1.0\n O O4 8 0.21 0.79 0.09 1.0\n", + "cif_p1": "data_Zr3GeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 6.41\n_cell_angle_alpha 113.31\n_cell_angle_beta 113.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3GeO8\n_chemical_formula_sum 'Zr3 Ge1 O8'\n_cell_volume 136.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr9 1 0.75 0.25 0.5 1.0\n Zr Zr10 1 0.25 0.75 0.5 1.0\n Zr Zr11 1 0.5 0.5 0.0 1.0\n Ge Ge8 1 1.0 0.0 0.0 1.0\n O O0 1 0.88 0.88 0.18 1.0\n O O1 1 0.7 0.12 0.82 1.0\n O O2 1 0.12 0.7 0.82 1.0\n O O3 1 0.3 0.3 0.18 1.0\n O O4 1 0.54 0.54 0.68 1.0\n O O5 1 0.86 0.46 0.32 1.0\n O O6 1 0.46 0.86 0.32 1.0\n O O7 1 0.14 0.14 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 3.6\nZr 2 3.7 1 61\nGe 3 3.6 1 61 2 -180\nO 3 2.3 4 90 2 99\nO 1 2.5 2 96 4 -168\nO 2 2.5 6 63 1 -180\nO 3 2.3 2 42 1 51\nO 2 2.1 1 30 6 24\nO 1 2.1 3 32 5 -25\nO 2 2.1 3 32 5 25\nO 6 2.6 7 38 9 -123", + "mbid": "mb-log-kvrh-07225", + "atom_sequences": "Zr Zr Zr Ge O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Zr Ge O O O O O O O O 5.07 5.07 6.41 113 113 90", + "crystal_text_llm": "5.1 5.1 6.4\n113 113 90\nZr\n0.75 0.25 0.50\nZr\n0.25 0.75 0.50\nZr\n0.50 0.50 0.00\nGe\n1.00 0.00 0.00\nO\n0.88 0.88 0.18\nO\n0.70 0.12 0.82\nO\n0.12 0.70 0.82\nO\n0.30 0.30 0.18\nO\n0.54 0.54 0.68\nO\n0.86 0.46 0.32\nO\n0.46 0.86 0.32\nO\n0.14 0.14 0.68", + "slices": "Zr Zr Zr Ge O O O O O O O O 0 5 o o o 0 10 o - o 0 7 o o o 0 8 o o o 0 4 o - o 0 11 + o o 0 9 o o o 0 6 + o o 1 6 o o o 1 9 - o o 1 4 - o o 1 11 o + o 1 7 o o o 1 8 o o o 1 10 o o o 1 5 o + o 2 11 o o - 2 7 o o o 2 6 o o - 2 10 o o o 2 5 o o - 2 9 o o o 2 4 o o o 2 8 o o - 3 4 o - o 3 5 o o - 3 6 + - - 3 7 + o o " + }, + { + "local_env": "P321\nFe (1a) F[Fe](F)(F)(F)(F)F\nFe (2d) F[Fe](F)(F)(F)(F)F\nF (3f) F[Fe].[Fe]\nF (6g) F[Fe].[Fe]", + "composition": "F9Fe3", + "cif_symmetrized": "data_FeF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural FeF3\n_chemical_formula_sum 'Fe1 F3'\n_cell_volume 59.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_FeF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeF3\n_chemical_formula_sum 'Fe3 F9'\n_cell_volume 179.03\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe9 1 0.67 0.33 0.33 1.0\n Fe Fe10 1 0.33 0.67 0.67 1.0\n Fe Fe11 1 0.0 0.0 0.0 1.0\n F F0 1 0.67 0.84 0.83 1.0\n F F1 1 0.16 0.83 0.83 1.0\n F F2 1 0.17 0.33 0.83 1.0\n F F3 1 0.51 0.51 0.5 1.0\n F F4 1 0.49 0.0 0.5 1.0\n F F5 1 0.0 0.49 0.5 1.0\n F F6 1 0.84 0.67 0.17 1.0\n F F7 1 0.33 0.17 0.17 1.0\n F F8 1 0.83 0.16 0.17 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 1 3.9 2 90\nF 2 2.0 1 90 3 -180\nF 2 2.0 4 90 1 180\nF 2 2.0 4 90 5 -90\nF 2 2.0 1 1 4 45\nF 1 2.0 7 90 6 0\nF 2 2.0 6 90 7 90\nF 1 2.0 7 90 8 180\nF 1 2.0 3 0 8 -134\nF 1 2.0 10 90 11 90", + "mbid": "mb-log-kvrh-07229", + "atom_sequences": "Fe Fe Fe F F F F F F F F F", + "atom_sequences_plusplus": "Fe Fe Fe F F F F F F F F F 5.53 5.53 6.77 90 90 120", + "crystal_text_llm": "5.5 5.5 6.8\n90 90 120\nFe\n0.67 0.33 0.33\nFe\n0.33 0.67 0.67\nFe\n0.00 0.00 0.00\nF\n0.67 0.84 0.83\nF\n0.16 0.83 0.83\nF\n0.17 0.33 0.83\nF\n0.51 0.51 0.50\nF\n0.49 0.00 0.50\nF\n0.00 0.49 0.50\nF\n0.84 0.67 0.17\nF\n0.33 0.17 0.17\nF\n0.83 0.16 0.17", + "slices": "F F F Fe 0 3 o + o 0 3 + + o 1 3 + o + 1 3 + + + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P6_3/mcm\nTi (2b) I[Ti](I)I.I[Ti]I.[Ti]I\nI (6g) [Ti][Ti]I", + "composition": "I6Ti2", + "cif_symmetrized": "data_TiI3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.74\n_cell_length_b 7.74\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural TiI3\n_chemical_formula_sum 'Ti2 I6'\n_cell_volume 333.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n I I1 6 0.0 0.3 0.25 1.0\n", + "cif_p1": "data_TiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.74\n_cell_length_b 7.74\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiI3\n_chemical_formula_sum 'Ti2 I6'\n_cell_volume 333.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n I I2 1 0.3 0.0 0.25 1.0\n I I3 1 0.3 0.3 0.75 1.0\n I I4 1 0.0 0.7 0.75 1.0\n I I5 1 0.0 0.3 0.25 1.0\n I I6 1 0.7 0.7 0.25 1.0\n I I7 1 0.7 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.2\nI 1 2.8 2 55\nI 2 2.8 3 90 1 -135\nI 4 4.7 2 94 1 87\nI 2 2.8 1 55 4 60\nI 4 4.5 3 68 6 -76\nI 3 4.5 4 68 2 -131", + "mbid": "mb-log-kvrh-07251", + "atom_sequences": "Ti Ti I I I I I I", + "atom_sequences_plusplus": "Ti Ti I I I I I I 7.74 7.74 6.42 90 90 120", + "crystal_text_llm": "7.7 7.7 6.4\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nI\n0.30 0.00 0.25\nI\n0.30 0.30 0.75\nI\n0.00 0.70 0.75\nI\n0.00 0.30 0.25\nI\n0.70 0.70 0.25\nI\n0.70 0.00 0.75", + "slices": "Ti Ti I I I I I I 0 6 - - o 0 7 - o - 0 5 o o o 0 4 o - - 0 3 o o - 0 1 o o - 0 1 o o o 0 2 o o o 1 6 - - o 1 5 o o o 1 7 - o o 1 4 o - o 1 2 o o o 1 3 o o o " + }, + { + "local_env": "Cmcm\nCs (2c) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (2c) I[Cu]1[Cu][Cu][Cu]1\nCu (4e) I[Cu][Cu](I)(I)[Cu].[Cu]I\nI (4g) [Cu][Cu]I", + "composition": "Cs2Cu4I6", + "cif_symmetrized": "data_CsCu2I3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.5\n_cell_length_b 13.83\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CsCu2I3\n_chemical_formula_sum 'Cs4 Cu8 I12'\n_cell_volume 883.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.33 0.75 1.0\n Cu Cu1 8 0.14 0.0 0.0 1.0\n I I2 8 0.22 0.38 0.25 1.0\n I I3 4 0.0 0.12 0.25 1.0\n", + "cif_p1": "data_CsCu2I3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.08\n_cell_length_b 8.68\n_cell_length_c 8.68\n_cell_angle_alpha 105.61\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCu2I3\n_chemical_formula_sum 'Cs2 Cu4 I6'\n_cell_volume 441.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs10 1 0.25 0.33 0.67 1.0\n Cs Cs11 1 0.75 0.67 0.33 1.0\n Cu Cu0 1 0.0 0.14 0.14 1.0\n Cu Cu1 1 0.5 0.86 0.86 1.0\n Cu Cu2 1 0.0 0.86 0.86 1.0\n Cu Cu3 1 0.5 0.14 0.14 1.0\n I I4 1 0.25 0.88 0.12 1.0\n I I5 1 0.75 0.12 0.88 1.0\n I I6 1 0.75 0.61 0.84 1.0\n I I7 1 0.25 0.39 0.16 1.0\n I I8 1 0.25 0.84 0.61 1.0\n I I9 1 0.75 0.16 0.39 1.0\n", + "zmatrix": "Cs\nCs 1 5.7\nCu 1 4.7 2 75\nCu 2 4.7 1 53 3 146\nCu 4 3.0 1 71 2 117\nCu 3 3.0 1 71 2 48\nI 2 4.2 4 96 5 36\nI 1 4.2 6 96 4 -99\nI 4 2.6 1 56 8 20\nI 3 2.6 6 55 2 16\nI 4 2.6 5 55 2 16\nI 6 2.6 1 56 8 -20", + "mbid": "mb-log-kvrh-07262", + "atom_sequences": "Cs Cs Cu Cu Cu Cu I I I I I I", + "atom_sequences_plusplus": "Cs Cs Cu Cu Cu Cu I I I I I I 6.08 8.68 8.68 105 90 90", + "crystal_text_llm": "6.1 8.7 8.7\n105 90 90\nCs\n0.25 0.33 0.67\nCs\n0.75 0.67 0.33\nCu\n0.00 0.14 0.14\nCu\n0.50 0.86 0.86\nCu\n0.00 0.86 0.86\nCu\n0.50 0.14 0.14\nI\n0.25 0.88 0.12\nI\n0.75 0.12 0.88\nI\n0.75 0.61 0.84\nI\n0.25 0.39 0.16\nI\n0.25 0.84 0.61\nI\n0.75 0.16 0.39", + "slices": "Cs Cs Cu Cu Cu Cu I I I I I I 0 2 o o o 0 11 - o o 0 11 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 10 o - o 0 10 o o o 0 9 o o o 0 9 o o + 0 3 o o o 1 9 o o o 1 9 + o o 1 5 o o o 1 6 o o o 1 6 + o o 1 10 o o o 1 10 + o o 1 3 o o o 1 2 + o o 1 8 o o - 1 8 o o o 1 11 o o o 1 11 o + o 1 4 + o o 2 7 - o - 2 11 - o o 2 5 - o o 2 5 o o o 2 4 o - - 2 6 o - o 2 9 o o o 3 10 o o o 3 6 o o + 3 4 o o o 3 4 + o o 3 8 o o o 3 7 o + o 3 5 o + + 4 8 - o o 4 7 - + o 4 10 o o o 4 6 o o + 5 6 o - o 5 9 o o o 5 7 o o - 5 11 o o o " + }, + { + "local_env": "C2/c\nF (2a) F[Tb].[Tb]\nTb (2e) F[Tb](Cl)(Cl)(Cl)(Cl)F.[Cl].[Cl]\nCl (4f) F[Tb](Cl)(Cl)F.F[Tb](Cl)(Cl)Cl.F[Tb](Cl)Cl.[Cl]", + "composition": "Cl4F2Tb2", + "cif_symmetrized": "data_TbCl2F\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.95\n_cell_length_b 5.86\n_cell_length_c 6.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural TbCl2F\n_chemical_formula_sum 'Tb4 Cl8 F4'\n_cell_volume 338.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.23 0.75 1.0\n Cl Cl1 8 0.19 0.47 0.11 1.0\n F F2 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbCl2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 6.86\n_cell_angle_alpha 73.66\n_cell_angle_beta 73.66\n_cell_angle_gamma 66.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCl2F\n_chemical_formula_sum 'Tb2 Cl4 F2'\n_cell_volume 169.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.23 0.77 0.75 1.0\n Tb Tb1 1 0.77 0.23 0.25 1.0\n Cl Cl2 1 0.34 0.28 0.61 1.0\n Cl Cl3 1 0.66 0.72 0.39 1.0\n Cl Cl4 1 0.28 0.34 0.11 1.0\n Cl Cl5 1 0.72 0.66 0.89 1.0\n F F6 1 0.0 0.0 0.0 1.0\n F F7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Tb\nTb 1 4.6\nCl 1 2.8 2 35\nCl 2 2.8 1 35 3 180\nCl 2 2.8 3 75 4 -112\nCl 1 2.8 4 75 3 112\nF 5 3.1 2 138 3 -98\nF 3 3.1 5 57 7 -7", + "mbid": "mb-log-kvrh-07270", + "atom_sequences": "Tb Tb Cl Cl Cl Cl F F", + "atom_sequences_plusplus": "Tb Tb Cl Cl Cl Cl F F 5.35 5.35 6.86 73 73 66", + "crystal_text_llm": "5.3 5.3 6.9\n73 73 66\nTb\n0.23 0.77 0.75\nTb\n0.77 0.23 0.25\nCl\n0.34 0.28 0.61\nCl\n0.66 0.72 0.39\nCl\n0.28 0.34 0.11\nCl\n0.72 0.66 0.89\nF\n0.00 0.00 0.00\nF\n0.00 0.00 0.50", + "slices": "Tb Tb Cl Cl Cl Cl F F 0 7 o + o 0 6 o + + 0 2 o + o 0 2 o o o 0 3 o o o 0 4 o o + 0 5 o o o 0 5 - o o 1 6 + o o 1 7 + o o 1 2 o o o 1 3 o o o 1 3 o - o 1 4 + o o 1 4 o o o 1 5 o o - 2 7 o o o 2 7 o + o 2 7 + o o 2 6 o o + 2 4 o o o 2 4 o o + 2 5 - o o 2 5 o - o 2 3 o - o 2 3 o o o 3 4 o + o 3 4 + o o 3 7 o + o 3 7 + o o 3 7 + + o 3 5 o o - 3 5 o o o 3 6 + + o 4 6 o o o 4 6 o + o 4 6 + o o 4 7 o o o 4 5 - o - 4 5 o o - 5 6 o + + 5 6 + o + 5 6 + + + 5 7 + + o " + }, + { + "local_env": "I-42m\nCl (1a) [O]Cl.[O].[O].[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O].[O].[O]\nO (4i) [O]Cl", + "composition": "ClNaO4", + "cif_symmetrized": "data_NaClO4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural NaClO4\n_chemical_formula_sum 'Na2 Cl2 O8'\n_cell_volume 169.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.5 1.0\n Cl Cl1 2 0.0 0.0 0.0 1.0\n O O2 8 0.17 0.83 0.13 1.0\n", + "cif_p1": "data_NaClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 5.08\n_cell_length_c 4.87\n_cell_angle_alpha 58.55\n_cell_angle_beta 62.89\n_cell_angle_gamma 58.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaClO4\n_chemical_formula_sum 'Na1 Cl1 O4'\n_cell_volume 84.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.5 0.5 0.5 1.0\n Cl Cl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.3 0.04 0.96 1.0\n O O3 1 0.7 0.3 0.04 1.0\n O O4 1 0.04 0.96 0.7 1.0\n O O5 1 0.96 0.7 0.3 1.0\n", + "zmatrix": "Na\nCl 1 6.1\nO 1 2.6 2 68\nO 1 2.6 3 96 2 -32\nO 1 2.6 3 96 4 143\nO 1 2.6 4 96 5 -109", + "mbid": "mb-log-kvrh-07274", + "atom_sequences": "Na Cl O O O O", + "atom_sequences_plusplus": "Na Cl O O O O 4.87 5.08 4.87 58 62 58", + "crystal_text_llm": "4.9 5.1 4.9\n58 62 58\nNa\n0.50 0.50 0.50\nCl\n0.00 0.00 0.00\nO\n0.30 0.04 0.96\nO\n0.70 0.30 0.04\nO\n0.04 0.96 0.70\nO\n0.96 0.70 0.30", + "slices": "Na Cl O O O O 0 2 o o o 0 2 o + - 0 5 - o o 0 5 o o o 0 4 o o o 0 4 + - o 0 3 o o o 0 3 o o + 1 5 - - o 1 3 - o o 1 4 o - - 1 2 o o - " + }, + { + "local_env": "Pnma\nO (4c) [K]O[Pb].[K][K].[K]\nPb (4c) [O][Pb]([O])([O])[O].[O]\nK (8d) [O][K].[O].[O].[O].[O].[O]\nO (8d) [Pb]O[Pb].[K][K].[K]", + "composition": "K8O12Pb4", + "cif_symmetrized": "data_K2PbO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.1\n_cell_length_b 10.78\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural K2PbO3\n_chemical_formula_sum 'K8 Pb4 O12'\n_cell_volume 466.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.23 0.59 0.61 1.0\n Pb Pb1 4 0.23 0.25 0.65 1.0\n O O2 8 0.01 0.62 0.22 1.0\n O O3 4 0.13 0.25 0.37 1.0\n", + "cif_p1": "data_K2PbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.1\n_cell_length_b 7.09\n_cell_length_c 10.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PbO3\n_chemical_formula_sum 'K8 Pb4 O12'\n_cell_volume 466.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.77 0.39 0.91 1.0\n K K5 1 0.27 0.11 0.59 1.0\n K K6 1 0.73 0.89 0.09 1.0\n K K7 1 0.23 0.61 0.41 1.0\n K K8 1 0.23 0.61 0.09 1.0\n K K9 1 0.73 0.89 0.41 1.0\n K K10 1 0.27 0.11 0.91 1.0\n K K11 1 0.77 0.39 0.59 1.0\n Pb Pb0 1 0.73 0.85 0.75 1.0\n Pb Pb1 1 0.23 0.65 0.75 1.0\n Pb Pb2 1 0.77 0.35 0.25 1.0\n Pb Pb3 1 0.27 0.15 0.25 1.0\n O O12 1 0.99 0.78 0.88 1.0\n O O13 1 0.49 0.72 0.62 1.0\n O O14 1 0.51 0.28 0.12 1.0\n O O15 1 0.01 0.22 0.38 1.0\n O O16 1 0.01 0.22 0.12 1.0\n O O17 1 0.51 0.28 0.38 1.0\n O O18 1 0.49 0.72 0.88 1.0\n O O19 1 0.99 0.78 0.62 1.0\n O O20 1 0.13 0.37 0.75 1.0\n O O21 1 0.63 0.13 0.75 1.0\n O O22 1 0.37 0.87 0.25 1.0\n O O23 1 0.87 0.63 0.25 1.0\n", + "zmatrix": "K\nK 1 5.1\nK 2 8.2 1 89\nK 2 4.0 3 29 1 93\nK 4 3.5 3 46 2 -92\nK 3 3.5 4 46 5 180\nK 2 3.5 1 46 4 -129\nK 1 3.5 2 46 6 -31\nPb 6 3.6 1 29 8 179\nPb 9 3.4 4 46 1 -59\nPb 8 3.6 4 65 5 -4\nPb 11 3.4 2 46 4 -81\nO 9 2.2 1 57 8 -122\nO 10 2.2 9 41 4 5\nO 11 2.2 12 41 5 -51\nO 12 2.2 2 50 4 -67\nO 12 2.2 16 82 15 -75\nO 11 2.2 12 41 8 -5\nO 10 2.2 9 41 14 161\nO 9 2.2 6 50 13 -7\nO 10 2.1 2 32 7 -42\nO 1 2.7 8 49 2 33\nO 4 2.7 5 49 3 33\nO 11 2.1 3 32 6 -42", + "mbid": "mb-log-kvrh-07281", + "atom_sequences": "K K K K K K K K Pb Pb Pb Pb O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K K K K K Pb Pb Pb Pb O O O O O O O O O O O O 6.1 7.09 10.78 90 90 90", + "crystal_text_llm": "6.1 7.1 10.8\n90 90 90\nK\n0.77 0.39 0.91\nK\n0.27 0.11 0.59\nK\n0.73 0.89 0.09\nK\n0.23 0.61 0.41\nK\n0.23 0.61 0.09\nK\n0.73 0.89 0.41\nK\n0.27 0.11 0.91\nK\n0.77 0.39 0.59\nPb\n0.73 0.85 0.75\nPb\n0.23 0.65 0.75\nPb\n0.77 0.35 0.25\nPb\n0.27 0.15 0.25\nO\n0.99 0.78 0.88\nO\n0.49 0.72 0.62\nO\n0.51 0.28 0.12\nO\n0.01 0.22 0.38\nO\n0.01 0.22 0.12\nO\n0.51 0.28 0.38\nO\n0.49 0.72 0.88\nO\n0.99 0.78 0.62\nO\n0.13 0.37 0.75\nO\n0.63 0.13 0.75\nO\n0.37 0.87 0.25\nO\n0.87 0.63 0.25", + "slices": "K K K K K K K K Pb Pb Pb Pb O O O O O O O O O O O O 0 21 o o o 0 14 o o + 0 18 o o o 0 20 + o o 0 16 + o + 0 12 o o o 1 19 - - o 1 15 o o o 1 20 o o o 1 13 o - o 1 17 o o o 1 21 o o o 2 18 o o - 2 22 o o o 2 14 o + o 2 12 o o - 2 23 o o o 2 16 + + o 3 15 o o o 3 23 - o o 3 19 - o o 3 17 o o o 3 22 o o o 3 13 o o o 4 16 o o o 4 12 - o - 4 23 - o o 4 14 o o o 4 18 o o - 4 22 o o o 5 22 o o o 5 13 o o o 5 17 o + o 5 23 o o o 5 19 o o o 5 15 + + o 6 12 - - o 6 20 o o o 6 16 o o + 6 18 o - o 6 21 o o o 6 14 o o + 7 17 o o o 7 21 o o o 7 13 o o o 7 15 + o o 7 20 + o o 7 19 o o o 8 13 o o o 8 18 o o o 8 21 o + o 8 19 o o o 8 12 o o o 9 20 o o o 9 19 - o o 9 12 - o o 9 13 o o o 9 18 o o o 10 14 o o o 10 17 o o o 10 16 + o o 10 15 + o o 10 23 o o o 11 16 o o o 11 15 o o o 11 22 o - o 11 14 o o o 11 17 o o o " + }, + { + "local_env": "R-3c\nRe (2b) [O][Re]([O])([O])([O])([O])[O]\nO (6e) [Re]O[Re]", + "composition": "O6Re2", + "cif_symmetrized": "data_ReO3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 13.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re6 O18'\n_cell_volume 326.29\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.0 0.0 0.0 1.0\n O O1 18 0.0 0.47 0.25 1.0\n", + "cif_p1": "data_ReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 59.8\n_cell_angle_beta 59.8\n_cell_angle_gamma 59.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 108.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 1.0 1.0 1.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.25 0.77 0.72 1.0\n O O3 1 0.27 0.75 0.22 1.0\n O O4 1 0.22 0.27 0.75 1.0\n O O5 1 0.77 0.72 0.25 1.0\n O O6 1 0.72 0.25 0.77 1.0\n O O7 1 0.75 0.22 0.27 1.0\n", + "zmatrix": "Re\nRe 1 6.6\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -135\nO 2 1.9 3 90 4 -90\nO 2 1.9 3 90 4 90\nO 2 1.9 3 90 6 90\nO 2 1.9 6 90 7 -90", + "mbid": "mb-log-kvrh-07289", + "atom_sequences": "Re Re O O O O O O", + "atom_sequences_plusplus": "Re Re O O O O O O 5.37 5.37 5.37 59 59 59", + "crystal_text_llm": "5.4 5.4 5.4\n59 59 59\nRe\n1.00 1.00 1.00\nRe\n0.50 0.50 0.50\nO\n0.25 0.77 0.72\nO\n0.27 0.75 0.22\nO\n0.22 0.27 0.75\nO\n0.77 0.72 0.25\nO\n0.72 0.25 0.77\nO\n0.75 0.22 0.27", + "slices": "Re Re O O O O O O 0 5 o o + 0 6 o + o 0 7 o + + 0 2 + o o 0 3 + o + 0 4 + + o 1 4 o o o 1 3 o o o 1 2 o o o 1 7 o o o 1 6 o o o 1 5 o o o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ho@]123[Fe]4567[Fe@]89[Fe]%10%11%121[Fe@]14[Fe@@]45[Fe]5%13%147[Fe]7%15%163[Fe@]3([Fe]%17%18%192[Fe]2%20%12([Fe@@]%101[Fe@@]3%19%20)[Fe@]9%11[Fe@]%182[Fe@]7%17[Fe@@]%13%15[Fe@]685)[Fe@@]4%14%16\nFe (2c) [Fe]123[Fe]4567[Ho]89%102[Fe]2%11%121[Ho]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Ho]%14%1531[Fe]%1342\nFe (3g) [Fe]1234[Ho]567[Ho]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Ho]1%102[Ho]%13%145[Fe]%15%1671)[Fe]%11%12346", + "composition": "Fe5Ho", + "cif_symmetrized": "data_HoFe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoFe5\n_chemical_formula_sum 'Ho1 Fe5'\n_cell_volume 84.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n Fe Fe2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoFe5\n_chemical_formula_sum 'Ho1 Fe5'\n_cell_volume 84.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho5 1 0.0 0.0 0.0 1.0\n Fe Fe0 1 0.33 0.67 0.0 1.0\n Fe Fe1 1 0.67 0.33 0.0 1.0\n Fe Fe2 1 0.5 0.0 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.5 1.0\n Fe Fe4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ho\nFe 1 2.9\nFe 2 2.9 1 60\nFe 3 2.4 1 73 2 122\nFe 2 2.4 3 54 4 32\nFe 2 2.4 5 61 1 79", + "mbid": "mb-log-kvrh-07293", + "atom_sequences": "Ho Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Ho Fe Fe Fe Fe Fe 4.99 4.99 3.95 90 90 120", + "crystal_text_llm": "5.0 5.0 3.9\n90 90 120\nHo\n0.00 0.00 0.00\nFe\n0.33 0.67 0.00\nFe\n0.67 0.33 0.00\nFe\n0.50 0.00 0.50\nFe\n0.50 0.50 0.50\nFe\n0.00 0.50 0.50", + "slices": "Ho Fe Fe Fe Fe Fe 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Pnma\nO (4c) [Dy]O[Dy]1[Sr][Dy][Sr]1\nO (4c) [Dy][Sr][Sr][Dy]O[Dy]\nO (4c) [Dy][Sr][Sr][Dy]O[Dy]\nDy (4c) [O][Dy]([O])([O])([O])([O])[O]\nDy (4c) [O][Dy]([O])([O])([O])([O])[O]\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Sr]1[Sr]O1.[Dy]O[Dy].[Dy]", + "composition": "Dy8O16Sr4", + "cif_symmetrized": "data_SrDy2O4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.16\n_cell_length_b 3.43\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrDy2O4\n_chemical_formula_sum 'Sr4 Dy8 O16'\n_cell_volume 418.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.25 0.25 0.35 1.0\n Dy Dy1 4 0.08 0.25 0.61 1.0\n Dy Dy2 4 0.08 0.25 0.11 1.0\n O O3 4 0.01 0.75 0.72 1.0\n O O4 4 0.07 0.25 0.92 1.0\n O O5 4 0.13 0.75 0.48 1.0\n O O6 4 0.21 0.75 0.17 1.0\n", + "cif_p1": "data_SrDy2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 10.16\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrDy2O4\n_chemical_formula_sum 'Sr4 Dy8 O16'\n_cell_volume 418.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.75 0.25 0.15 1.0\n Sr Sr1 1 0.25 0.25 0.65 1.0\n Sr Sr2 1 0.75 0.75 0.35 1.0\n Sr Sr3 1 0.25 0.75 0.85 1.0\n Dy Dy4 1 0.25 0.58 0.11 1.0\n Dy Dy5 1 0.75 0.42 0.39 1.0\n Dy Dy6 1 0.25 0.58 0.61 1.0\n Dy Dy7 1 0.75 0.42 0.89 1.0\n Dy Dy8 1 0.25 0.08 0.39 1.0\n Dy Dy9 1 0.25 0.08 0.89 1.0\n Dy Dy10 1 0.75 0.92 0.11 1.0\n Dy Dy11 1 0.75 0.92 0.61 1.0\n O O12 1 0.25 0.37 0.02 1.0\n O O13 1 0.25 0.99 0.72 1.0\n O O14 1 0.25 0.57 0.42 1.0\n O O15 1 0.75 0.93 0.92 1.0\n O O16 1 0.75 0.21 0.83 1.0\n O O17 1 0.75 0.13 0.52 1.0\n O O18 1 0.25 0.29 0.33 1.0\n O O19 1 0.25 0.49 0.78 1.0\n O O20 1 0.25 0.07 0.08 1.0\n O O21 1 0.75 0.71 0.67 1.0\n O O22 1 0.75 0.01 0.28 1.0\n O O23 1 0.75 0.43 0.58 1.0\n O O24 1 0.75 0.63 0.98 1.0\n O O25 1 0.75 0.51 0.22 1.0\n O O26 1 0.25 0.87 0.48 1.0\n O O27 1 0.25 0.79 0.17 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nSr 1 5.6 2 66\nSr 2 5.6 3 62 1 -180\nDy 1 3.7 3 42 2 119\nDy 1 3.4 3 33 2 -18\nDy 4 3.4 2 33 6 26\nDy 4 3.7 2 42 7 -137\nDy 2 3.6 1 33 6 178\nDy 2 3.4 8 66 9 109\nDy 3 3.4 5 66 6 155\nDy 3 3.6 4 33 7 -178\nO 5 2.3 1 44 6 -159\nO 12 2.2 4 50 7 122\nO 7 2.3 6 40 3 52\nO 4 2.6 14 67 12 84\nO 8 2.3 10 32 2 -66\nO 9 2.4 2 47 6 72\nO 9 2.3 6 32 1 -66\nO 8 2.2 7 26 4 72\nO 1 2.6 13 73 19 86\nO 12 2.3 7 32 4 66\nO 9 2.2 1 50 18 -77\nO 6 2.3 7 40 2 -52\nO 8 2.3 4 44 16 32\nO 5 2.2 6 26 1 -72\nO 12 2.4 3 47 14 -13\nO 5 2.3 11 32 3 66", + "mbid": "mb-log-kvrh-07304", + "atom_sequences": "Sr Sr Sr Sr Dy Dy Dy Dy Dy Dy Dy Dy O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Dy Dy Dy Dy Dy Dy Dy Dy O O O O O O O O O O O O O O O O 3.43 10.16 12.01 90 90 90", + "crystal_text_llm": "3.4 10.2 12.0\n90 90 90\nSr\n0.75 0.25 0.15\nSr\n0.25 0.25 0.65\nSr\n0.75 0.75 0.35\nSr\n0.25 0.75 0.85\nDy\n0.25 0.58 0.11\nDy\n0.75 0.42 0.39\nDy\n0.25 0.58 0.61\nDy\n0.75 0.42 0.89\nDy\n0.25 0.08 0.39\nDy\n0.25 0.08 0.89\nDy\n0.75 0.92 0.11\nDy\n0.75 0.92 0.61\nO\n0.25 0.37 0.02\nO\n0.25 0.99 0.72\nO\n0.25 0.57 0.42\nO\n0.75 0.93 0.92\nO\n0.75 0.21 0.83\nO\n0.75 0.13 0.52\nO\n0.25 0.29 0.33\nO\n0.25 0.49 0.78\nO\n0.25 0.07 0.08\nO\n0.75 0.71 0.67\nO\n0.75 0.01 0.28\nO\n0.75 0.43 0.58\nO\n0.75 0.63 0.98\nO\n0.75 0.51 0.22\nO\n0.25 0.87 0.48\nO\n0.25 0.79 0.17", + "slices": "Sr Sr Sr Sr Dy Dy Dy Dy Dy Dy Dy Dy O O O O O O O O O O O O O O O O 0 20 o o o 0 20 + o o 0 12 o o o 0 12 + o o 0 18 o o o 0 18 + o o 0 22 o o o 0 25 o o o 1 17 - o o 1 17 o o o 1 16 - o o 1 16 o o o 1 23 - o o 1 23 o o o 1 13 o - o 1 19 o o o 2 14 o o o 2 14 + o o 2 27 o o o 2 27 + o o 2 26 o o o 2 26 + o o 2 25 o o o 2 22 o + o 3 21 - o o 3 21 o o o 3 24 - o o 3 24 o o o 3 15 - o o 3 15 o o o 3 19 o o o 3 13 o o o 4 25 - o o 4 25 o o o 4 24 - o - 4 24 o o - 4 12 o o o 4 27 o o o 5 18 o o o 5 18 + o o 5 14 o o o 5 14 + o o 5 25 o o o 5 23 o o o 6 23 - o o 6 23 o o o 6 21 - o o 6 21 o o o 6 14 o o o 6 19 o o o 7 12 o o + 7 12 + o + 7 19 o o o 7 19 + o o 7 16 o o o 7 24 o o o 8 22 - o o 8 22 o o o 8 17 - o o 8 17 o o o 8 26 o - o 8 18 o o o 9 15 - - o 9 15 o - o 9 16 - o o 9 16 o o o 9 13 o - o 9 20 o o + 10 27 o o o 10 27 + o o 10 20 o + o 10 20 + + o 10 15 o o - 10 22 o + o 11 26 o o o 11 26 + o o 11 13 o o o 11 13 + o o 11 21 o o o 11 17 o + o " + }, + { + "local_env": "Pm-3m\nHo (1a) [Al][Ho]([Al])([Al])([Al])([Al])[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nAl (3c) [Al]1[Ho]234[Al][Ho]561[Al]14[Ho]47([Al]2)([Al]3)[Ho]1([Al]5)([Al]6)([Al]4)[Al]7", + "composition": "Al3Ho", + "cif_symmetrized": "data_HoAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HoAl3\n_chemical_formula_sum 'Ho1 Al3'\n_cell_volume 76.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HoAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAl3\n_chemical_formula_sum 'Ho1 Al3'\n_cell_volume 76.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ho\nAl 1 3.0\nAl 2 3.0 1 60\nAl 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-07309", + "atom_sequences": "Ho Al Al Al", + "atom_sequences_plusplus": "Ho Al Al Al 4.25 4.25 4.25 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nHo\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50", + "slices": "Ho Al Al Al 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pmma\nCd (2e) [Au@@]123[Au@@]45[Cd@@]61[Au]178[Cd@@]95[Au]5%10%11[Cd@@]24[Au]245[Cd@]53[Au]361[Au]125[Au]79%10[Cd]8%11431\nAu (2f) [Cd]1234[Cd]567[Au@@]83[Cd]39%10[Au@@]%112[Cd@@]21[Cd@@]16[Au@]67[Cd]789[Au]8453[Cd]3%112[Cd]168[Au@]%1073", + "composition": "Au2Cd2", + "cif_symmetrized": "data_CdAu\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.92\n_cell_length_b 3.09\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd2 Au2'\n_cell_volume 78.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.25 0.0 0.69 1.0\n Au Au1 2 0.25 0.5 0.19 1.0\n", + "cif_p1": "data_CdAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 4.92\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd2 Au2'\n_cell_volume 78.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.75 0.69 1.0\n Cd Cd1 1 0.0 0.25 0.31 1.0\n Au Au2 1 0.5 0.75 0.19 1.0\n Au Au3 1 0.5 0.25 0.81 1.0\n", + "zmatrix": "Cd\nCd 1 3.2\nAu 2 3.0 1 59\nAu 1 3.0 2 59 3 -105", + "mbid": "mb-log-kvrh-07340", + "atom_sequences": "Cd Cd Au Au", + "atom_sequences_plusplus": "Cd Cd Au Au 3.09 4.92 5.15 90 90 90", + "crystal_text_llm": "3.1 4.9 5.2\n90 90 90\nCd\n0.00 0.75 0.69\nCd\n0.00 0.25 0.31\nAu\n0.50 0.75 0.19\nAu\n0.50 0.25 0.81", + "slices": "Cd Cd Au Au 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 0 + o o 0 1 o o o 0 1 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 1 1 + o o 2 2 + o o 2 3 o o - 2 3 o + - 3 3 + o o " + }, + { + "local_env": "P2/c\nTa (2e) [O][Ta]([O])([O])([O])([O])[O]\nFe (2f) [O][Fe]([O])([O])([O])([O])[O]\nO (4g) [Fe]O[Ta].O=[Ta]\nO (4g) [Fe]O[Ta].[Fe]", + "composition": "Fe2O8Ta2", + "cif_symmetrized": "data_TaFeO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.69\n_cell_length_b 5.7\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural TaFeO4\n_chemical_formula_sum 'Ta2 Fe2 O8'\n_cell_volume 135.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.17 0.75 1.0\n Fe Fe1 2 0.5 0.34 0.25 1.0\n O O2 4 0.22 0.11 0.08 1.0\n O O3 4 0.27 0.38 0.59 1.0\n", + "cif_p1": "data_TaFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 5.07\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaFeO4\n_chemical_formula_sum 'Ta2 Fe2 O8'\n_cell_volume 135.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.75 0.83 1.0\n Ta Ta1 1 0.0 0.25 0.17 1.0\n Fe Fe2 1 0.5 0.75 0.34 1.0\n Fe Fe3 1 0.5 0.25 0.66 1.0\n O O4 1 0.27 0.91 0.62 1.0\n O O5 1 0.22 0.42 0.89 1.0\n O O6 1 0.27 0.41 0.38 1.0\n O O7 1 0.22 0.92 0.11 1.0\n O O8 1 0.78 0.08 0.89 1.0\n O O9 1 0.73 0.59 0.62 1.0\n O O10 1 0.78 0.58 0.11 1.0\n O O11 1 0.73 0.09 0.38 1.0\n", + "zmatrix": "Ta\nTa 1 4.5\nFe 2 3.6 1 52\nFe 3 3.1 1 63 2 -68\nO 1 1.9 3 27 4 141\nO 1 2.0 4 27 5 -149\nO 2 1.9 3 26 4 12\nO 3 2.0 5 89 7 96\nO 4 2.0 6 101 7 178\nO 4 2.0 3 42 7 -180\nO 3 2.0 10 89 7 -93\nO 4 2.1 7 81 10 -89", + "mbid": "mb-log-kvrh-07351", + "atom_sequences": "Ta Ta Fe Fe O O O O O O O O", + "atom_sequences_plusplus": "Ta Ta Fe Fe O O O O O O O O 4.69 5.07 5.7 90 90 89", + "crystal_text_llm": "4.7 5.1 5.7\n90 90 89\nTa\n0.00 0.75 0.83\nTa\n0.00 0.25 0.17\nFe\n0.50 0.75 0.34\nFe\n0.50 0.25 0.66\nO\n0.27 0.91 0.62\nO\n0.22 0.42 0.89\nO\n0.27 0.41 0.38\nO\n0.22 0.92 0.11\nO\n0.78 0.08 0.89\nO\n0.73 0.59 0.62\nO\n0.78 0.58 0.11\nO\n0.73 0.09 0.38", + "slices": "Ta Ta Fe Fe O O O O O O O O 0 9 - o o 0 10 - o + 0 8 - + o 0 5 o o o 0 4 o o o 0 7 o o + 1 8 - o - 1 11 - o o 1 10 - o o 1 7 o - o 1 5 o o - 1 6 o o o 2 6 o o o 2 7 o o o 2 4 o o o 2 10 o o o 2 9 o o o 2 11 o + o 3 4 o - o 3 6 o o o 3 5 o o o 3 11 o o o 3 8 o o o 3 9 o o o " + }, + { + "local_env": "Cmmm\nTh (1a) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nCe (1b) [O][Ce]([O])([O])([O])([O])[O].[O].[O]\nTh (2f) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nO (2j) O1[Th]2O[Ce@]34O[Th]1O[Ce@](O2)(O3)O4\nO (2j) O1[Th]2O[Th@]34O[Th]1O[Th@](O2)(O3)O4\nO (4p) O1[Th]2O[Ce@]34O[Th]1O[Th@](O2)(O3)O4", + "composition": "CeO8Th3", + "cif_symmetrized": "data_CeTh3O8\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.89\n_cell_length_b 11.17\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CeTh3O8\n_chemical_formula_sum 'Ce2 Th6 O16'\n_cell_volume 348.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.0 1.0\n Th Th1 4 0.25 0.25 0.5 1.0\n Th Th2 2 0.0 0.0 0.0 1.0\n O O3 8 0.25 0.38 0.0 1.0\n O O4 4 0.0 0.13 0.5 1.0\n O O5 4 0.0 0.38 0.5 1.0\n", + "cif_p1": "data_CeTh3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.84\n_cell_length_c 6.84\n_cell_angle_alpha 70.53\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeTh3O8\n_chemical_formula_sum 'Ce1 Th3 O8'\n_cell_volume 174.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.5 0.5 1.0\n Th Th1 1 0.5 0.5 0.0 1.0\n Th Th2 1 0.5 0.0 0.5 1.0\n Th Th3 1 0.0 0.0 0.0 1.0\n O O4 1 0.5 0.87 0.87 1.0\n O O5 1 0.0 0.38 0.87 1.0\n O O6 1 0.5 0.62 0.62 1.0\n O O7 1 0.0 0.87 0.38 1.0\n O O8 1 0.0 0.13 0.62 1.0\n O O9 1 0.5 0.38 0.38 1.0\n O O10 1 0.0 0.62 0.13 1.0\n O O11 1 0.5 0.13 0.13 1.0\n", + "zmatrix": "Ce\nTh 1 3.9\nTh 2 3.9 1 60\nTh 2 3.9 3 60 1 -109\nO 1 4.6 2 115 3 106\nO 1 2.4 5 58 3 73\nO 1 2.4 6 71 5 30\nO 1 2.4 7 71 6 120\nO 1 2.4 3 35 6 -55\nO 1 2.4 2 36 3 36\nO 1 2.4 2 35 8 55\nO 3 2.4 2 35 4 35", + "mbid": "mb-log-kvrh-07358", + "atom_sequences": "Ce Th Th Th O O O O O O O O", + "atom_sequences_plusplus": "Ce Th Th Th O O O O O O O O 3.95 6.84 6.84 70 90 90", + "crystal_text_llm": "3.9 6.8 6.8\n70 90 90\nCe\n0.00 0.50 0.50\nTh\n0.50 0.50 0.00\nTh\n0.50 0.00 0.50\nTh\n0.00 0.00 0.00\nO\n0.50 0.87 0.87\nO\n0.00 0.38 0.87\nO\n0.50 0.62 0.62\nO\n0.00 0.87 0.38\nO\n0.00 0.13 0.62\nO\n0.50 0.38 0.38\nO\n0.00 0.62 0.13\nO\n0.50 0.13 0.13", + "slices": "Ce Th Th Th O O O O O O O O 0 9 - o o 0 9 o o o 0 6 - o o 0 6 o o o 0 8 o o o 0 5 o o o 0 10 o o o 0 7 o o o 1 5 o o - 1 5 + o - 1 10 o o o 1 10 + o o 1 11 o o o 1 9 o o o 1 6 o o - 1 4 o o - 2 7 o - o 2 7 + - o 2 8 o o o 2 8 + o o 2 6 o - o 2 4 o - o 2 11 o o o 2 9 o o o 3 4 - - - 3 4 o - - 3 11 - o o 3 11 o o o 3 10 o - o 3 7 o - o 3 8 o o - 3 5 o o - 4 10 o o + 4 10 + o + 4 8 o + o 4 8 + + o 4 6 o o o 4 11 o + + 5 11 - o + 5 11 o o + 5 6 - o o 5 6 o o o 5 8 o o o 5 10 o o + 6 7 o o o 6 7 + o o 6 9 o o o 7 11 - + o 7 11 o + o 7 10 o o o 7 8 o + o 8 9 - o o 8 9 o o o 9 10 o o o 9 10 + o o 9 11 o o o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca][Ca][Ca].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nCo (2c) [Al@@]123[Al]456[Al]781[Al]193[Co]3%1068[Al]624[Al@@]21[Al]1%106[Al]573[Al@]921\nAl (3f) [Al]1[Al]2[Co]341[Al]152([Al]4[Al]3)[Al]2[Co]35([Al]1[Al]3)[Al]2\nAl (6m) [Al]1[Al@]23[Al]456[Al@]71[Al]1892[Co]234[Al]346[Co]571[Al@]83[Al][Al@@]924.[Ca][Ca]", + "composition": "Al9CaCo2", + "cif_symmetrized": "data_CaAl9Co2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaAl9Co2\n_chemical_formula_sum 'Ca1 Al9 Co2'\n_cell_volume 208.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 6 0.21 0.43 0.5 1.0\n Al Al2 3 0.0 0.5 0.0 1.0\n Co Co3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaAl9Co2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAl9Co2\n_chemical_formula_sum 'Ca1 Al9 Co2'\n_cell_volume 208.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca9 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.0 0.5 0.0 1.0\n Al Al3 1 0.21 0.43 0.5 1.0\n Al Al4 1 0.79 0.21 0.5 1.0\n Al Al5 1 0.43 0.21 0.5 1.0\n Al Al6 1 0.57 0.79 0.5 1.0\n Al Al7 1 0.21 0.79 0.5 1.0\n Al Al8 1 0.79 0.57 0.5 1.0\n Co Co10 1 0.33 0.67 0.0 1.0\n Co Co11 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ca\nAl 1 3.9\nAl 2 3.9 1 60\nAl 1 3.9 3 60 2 -180\nAl 4 2.8 3 45 1 75\nAl 2 2.8 3 79 5 -91\nAl 2 2.8 3 45 6 60\nAl 3 2.8 5 61 7 -111\nAl 4 2.8 8 40 5 105\nAl 3 2.8 6 40 7 105\nCo 3 2.3 4 30 5 -105\nCo 3 2.3 2 30 7 105", + "mbid": "mb-log-kvrh-07360", + "atom_sequences": "Ca Al Al Al Al Al Al Al Al Al Co Co", + "atom_sequences_plusplus": "Ca Al Al Al Al Al Al Al Al Al Co Co 7.89 7.89 3.86 90 90 120", + "crystal_text_llm": "7.9 7.9 3.9\n90 90 119\nCa\n0.00 0.00 0.00\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.00 0.50 0.00\nAl\n0.21 0.43 0.50\nAl\n0.79 0.21 0.50\nAl\n0.43 0.21 0.50\nAl\n0.57 0.79 0.50\nAl\n0.21 0.79 0.50\nAl\n0.79 0.57 0.50\nCo\n0.33 0.67 0.00\nCo\n0.67 0.33 0.00", + "slices": "Ca Al Al Al Al Al Al Al Al Al Co Co 0 7 - - - 0 7 - - o 0 2 - - o 0 2 o o o 0 4 o o - 0 4 o o o 0 5 - o - 0 5 - o o 0 3 o o o 0 3 o - o 0 1 - o o 0 1 o o o 0 8 o - - 0 8 o - o 0 9 - - - 0 9 - - o 0 6 o o - 0 6 o o o 0 0 o o + 1 8 o - - 1 8 o - o 1 6 o o - 1 6 o o o 1 7 o - - 1 7 o - o 1 10 o - o 1 5 o o - 1 5 o o o 1 11 o o o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 10 o o o 2 6 o o - 2 6 o o o 2 11 o o o 2 9 o o - 2 9 o o o 3 5 - o - 3 5 - o o 3 11 - o o 3 9 - o - 3 9 - o o 3 4 o o - 3 4 o o o 3 8 o o - 3 8 o o o 3 10 o o o 4 5 - o o 4 8 o o o 4 6 o o o 4 10 o o o 4 10 o o + 4 7 o o o 5 7 o - o 5 11 o o o 5 11 o o + 5 9 o o o 5 6 o o o 6 8 o - o 6 11 o o o 6 11 o o + 6 9 o o o 7 10 o o o 7 10 o o + 7 8 o o o 7 9 o o o 8 9 - o o 8 10 o o o 8 10 o o + 9 11 o o o 9 11 o o + " + }, + { + "local_env": "Pmna\nAg (2b) [O][Ag]([O])([O])[O]\nAu (2d) [O][Au]([O])([O])[O]\nO (4g) [Au]O[Au].[Ag].[Ag]", + "composition": "Ag2Au2O4", + "cif_symmetrized": "data_AgAuO2\n_symmetry_space_group_name_H-M Pmna\n_cell_length_a 5.47\n_cell_length_b 5.29\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 53\n_chemical_formula_structural AgAuO2\n_chemical_formula_sum 'Ag2 Au2 O4'\n_cell_volume 124.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.0 0.0 0.5 1.0\n Au Au1 2 0.0 0.5 0.0 1.0\n O O2 4 0.25 0.3 0.75 1.0\n", + "cif_p1": "data_AgAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 5.29\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAuO2\n_chemical_formula_sum 'Ag2 Au2 O4'\n_cell_volume 124.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.5 0.0 0.0 1.0\n Ag Ag1 1 0.0 0.0 0.5 1.0\n Au Au2 1 0.5 0.5 0.5 1.0\n Au Au3 1 0.0 0.5 0.0 1.0\n O O4 1 0.75 0.3 0.25 1.0\n O O5 1 0.75 0.3 0.75 1.0\n O O6 1 0.25 0.7 0.75 1.0\n O O7 1 0.25 0.7 0.25 1.0\n", + "zmatrix": "Ag\nAg 1 3.5\nAu 2 3.4 1 67\nAu 1 3.4 3 57 2 83\nO 3 2.0 1 32 4 -129\nO 3 2.0 5 84 2 86\nO 3 2.0 6 96 5 -180\nO 3 2.0 4 32 7 -57", + "mbid": "mb-log-kvrh-07369", + "atom_sequences": "Ag Ag Au Au O O O O", + "atom_sequences_plusplus": "Ag Ag Au Au O O O O 4.31 5.29 5.47 90 90 90", + "crystal_text_llm": "4.3 5.3 5.5\n90 90 90\nAg\n0.50 0.00 0.00\nAg\n0.00 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.00\nO\n0.75 0.30 0.25\nO\n0.75 0.30 0.75\nO\n0.25 0.70 0.75\nO\n0.25 0.70 0.25", + "slices": "Ag Ag Au Au O O O O 0 6 o - - 0 7 o - o 0 5 o o - 0 4 o o o 1 4 - o o 1 5 - o o 1 7 o - o 1 6 o - o 2 7 o o o 2 6 o o o 2 4 o o o 2 5 o o o 3 5 - o - 3 4 - o o 3 6 o o - 3 7 o o o " + }, + { + "local_env": "P222\nAl (1a) [S][Al]([S])([S])[S]\nP (1c) [S][P]([S])([S])[S]\nP (1d) [S][P]([S])([S])[S]\nAl (1f) [S][Al]([S])([S])[S]\nS (4u) [Al]S[P]\nS (4u) [Al]S[P]", + "composition": "Al2P2S8", + "cif_symmetrized": "data_AlPS4\n_symmetry_space_group_name_H-M P222\n_cell_length_a 5.71\n_cell_length_b 5.72\n_cell_length_c 11.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 16\n_chemical_formula_structural AlPS4\n_chemical_formula_sum 'Al2 P2 S8'\n_cell_volume 374.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.0 0.5 1.0\n P P2 1 0.0 0.0 0.5 1.0\n P P3 1 0.0 0.5 0.0 1.0\n S S4 4 0.2 0.28 0.1 1.0\n S S5 4 0.22 0.2 0.6 1.0\n", + "cif_p1": "data_AlPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.72\n_cell_length_c 11.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPS4\n_chemical_formula_sum 'Al2 P2 S8'\n_cell_volume 374.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.0 0.5 1.0\n P P2 1 0.0 0.5 0.0 1.0\n P P3 1 0.0 0.0 0.5 1.0\n S S4 1 0.2 0.28 0.1 1.0\n S S5 1 0.2 0.72 0.9 1.0\n S S6 1 0.8 0.28 0.9 1.0\n S S7 1 0.8 0.72 0.1 1.0\n S S8 1 0.78 0.8 0.6 1.0\n S S9 1 0.78 0.2 0.4 1.0\n S S10 1 0.22 0.8 0.4 1.0\n S S11 1 0.22 0.2 0.6 1.0\n", + "zmatrix": "Al\nAl 1 6.4\nP 1 2.9 2 90\nP 2 2.9 1 64 3 90\nS 3 2.1 1 52 4 44\nS 4 6.3 2 80 5 -119\nS 6 4.3 2 53 4 146\nS 5 4.3 3 94 1 145\nS 7 4.5 6 65 2 61\nS 2 2.3 9 56 8 34\nS 9 3.9 5 33 10 -160\nS 4 2.1 2 52 10 -91", + "mbid": "mb-log-kvrh-07391", + "atom_sequences": "Al Al P P S S S S S S S S", + "atom_sequences_plusplus": "Al Al P P S S S S S S S S 5.71 5.72 11.47 90 90 90", + "crystal_text_llm": "5.7 5.7 11.5\n90 90 90\nAl\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nP\n0.00 0.50 0.00\nP\n0.00 0.00 0.50\nS\n0.20 0.28 0.10\nS\n0.20 0.72 0.90\nS\n0.80 0.28 0.90\nS\n0.80 0.72 0.10\nS\n0.78 0.80 0.60\nS\n0.78 0.20 0.40\nS\n0.22 0.80 0.40\nS\n0.22 0.20 0.60", + "slices": "Al Al P P S S S S S S S S 0 7 - - o 0 6 - o - 0 5 o - - 0 4 o o o 1 10 o - o 1 11 o o o 1 8 o - o 1 9 o o o 2 6 - o - 2 7 - o o 2 4 o o o 2 5 o o - 3 8 - - o 3 9 - o o 3 10 o - o 3 11 o o o " + }, + { + "local_env": "P6/mmm\nW (3f) [O][W]([O])([O])([O])([O])[O]\nO (3g) [W]O[W]\nO (6l) [O][W]O[W][O]", + "composition": "O9W3", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W3 O9'\n_cell_volume 188.57\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 3 0.0 0.5 0.0 1.0\n O O1 6 0.21 0.43 0.0 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W3 O9'\n_cell_volume 188.57\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.5 0.0 1.0\n W W1 1 0.5 0.0 0.0 1.0\n W W2 1 0.5 0.5 0.0 1.0\n O O3 1 0.79 0.21 0.0 1.0\n O O4 1 0.79 0.57 0.0 1.0\n O O5 1 0.21 0.79 0.0 1.0\n O O6 1 0.57 0.79 0.0 1.0\n O O7 1 0.5 0.0 0.5 1.0\n O O8 1 0.5 0.5 0.5 1.0\n O O9 1 0.0 0.5 0.5 1.0\n O O10 1 0.43 0.21 0.0 1.0\n O O11 1 0.21 0.43 0.0 1.0\n", + "zmatrix": "W\nW 1 6.5\nW 2 3.8 1 30\nO 2 1.9 3 74 1 180\nO 3 1.9 4 44 2 -180\nO 1 1.9 3 74 5 0\nO 3 1.9 6 44 5 0\nO 2 1.9 4 90 5 -90\nO 3 1.9 7 90 5 90\nO 1 1.9 6 90 9 62\nO 2 1.9 3 14 5 -180\nO 1 1.9 3 14 7 180", + "mbid": "mb-log-kvrh-07401", + "atom_sequences": "W W W O O O O O O O O O", + "atom_sequences_plusplus": "W W W O O O O O O O O O 7.51 7.51 3.86 90 90 120", + "crystal_text_llm": "7.5 7.5 3.9\n90 90 120\nW\n0.00 0.50 0.00\nW\n0.50 0.00 0.00\nW\n0.50 0.50 0.00\nO\n0.79 0.21 0.00\nO\n0.79 0.57 0.00\nO\n0.21 0.79 0.00\nO\n0.57 0.79 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.43 0.21 0.00\nO\n0.21 0.43 0.00", + "slices": "W W W O O O O O O O O O 0 3 - o o 0 4 - o o 0 11 o o o 0 9 o o - 0 9 o o o 0 5 o o o 1 5 o - o 1 10 o o o 1 6 o - o 1 7 o o - 1 7 o o o 1 3 o o o 2 11 o o o 2 6 o o o 2 10 o o o 2 8 o o - 2 8 o o o 2 4 o o o " + }, + { + "local_env": "P4/mbm\nTm (2a) [C]1=B[C]2[Tm]345([C]([B]1)[B][C]3[B]2)[C]1[B][C]=B[C]5[B][C]4[B]1\nC (4h) [B][C]1[B][B]1\nB (4h) [C]B([C])[C]", + "composition": "C4B4Tm2", + "cif_symmetrized": "data_Tm(BC)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Tm(BC)2\n_chemical_formula_sum 'Tm2 B4 C4'\n_cell_volume 98.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.0 1.0\n B B1 4 0.14 0.36 0.5 1.0\n C C2 4 0.16 0.66 0.5 1.0\n", + "cif_p1": "data_Tm(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm(BC)2\n_chemical_formula_sum 'Tm2 B4 C4'\n_cell_volume 98.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm8 1 0.0 0.5 0.5 1.0\n Tm Tm9 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.64 0.14 1.0\n B B1 1 0.5 0.86 0.64 1.0\n B B2 1 0.5 0.36 0.86 1.0\n B B3 1 0.5 0.14 0.36 1.0\n C C4 1 0.5 0.66 0.84 1.0\n C C5 1 0.5 0.84 0.34 1.0\n C C6 1 0.5 0.16 0.66 1.0\n C C7 1 0.5 0.34 0.16 1.0\n", + "zmatrix": "Tm\nTm 1 3.8\nB 1 2.7 2 72\nB 1 2.7 3 66 2 164\nB 1 2.7 4 66 3 114\nB 1 2.7 2 46 3 -73\nC 4 1.5 5 21 1 130\nC 3 1.5 4 21 1 130\nC 5 1.5 6 21 1 130\nC 6 1.5 3 21 1 130", + "mbid": "mb-log-kvrh-07404", + "atom_sequences": "Tm Tm B B B B C C C C", + "atom_sequences_plusplus": "Tm Tm B B B B C C C C 3.48 5.33 5.33 90 90 90", + "crystal_text_llm": "3.5 5.3 5.3\n90 90 90\nTm\n0.00 0.50 0.50\nTm\n0.00 0.00 0.00\nB\n0.50 0.64 0.14\nB\n0.50 0.86 0.64\nB\n0.50 0.36 0.86\nB\n0.50 0.14 0.36\nC\n0.50 0.66 0.84\nC\n0.50 0.84 0.34\nC\n0.50 0.16 0.66\nC\n0.50 0.34 0.16", + "slices": "Tm Tm B B B B C C C C 0 9 - o o 0 9 o o o 0 5 - o o 0 5 o o o 0 8 - o o 0 8 o o o 0 4 - o o 0 4 o o o 0 7 - o o 0 7 o o o 0 2 - o o 0 2 o o o 0 6 - o o 0 6 o o o 0 3 - o o 0 3 o o o 1 6 - - - 1 6 o - - 1 3 - - - 1 3 o - - 1 7 - - o 1 7 o - o 1 2 - - o 1 2 o - o 1 8 - o - 1 8 o o - 1 4 - o - 1 4 o o - 1 9 - o o 1 9 o o o 1 5 - o o 1 5 o o o 2 9 o o o 2 6 o o - 2 7 o o o 3 7 o o o 3 6 o o o 3 8 o + o 4 8 o o o 4 9 o o + 4 6 o o o 5 7 o - o 5 9 o o o 5 8 o o o " + }, + { + "local_env": "C2/c\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nO (2e) [B]=O\nNa (2e) [B]=O.[B]=O.[O][Na].[O].[O].[O].[O].[O]\nB (2e) [O]B([O])[O]\nO (4f) [B]=O", + "composition": "B2Mg2Na2O6", + "cif_symmetrized": "data_NaMgBO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.07\n_cell_length_b 8.88\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural NaMgBO3\n_chemical_formula_sum 'Na4 Mg4 B4 O12'\n_cell_volume 248.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.33 0.25 1.0\n Mg Mg1 4 0.0 0.0 0.0 1.0\n B B2 4 0.0 0.33 0.75 1.0\n O O3 8 0.22 0.41 0.7 1.0\n O O4 4 0.0 0.18 0.75 1.0\n", + "cif_p1": "data_NaMgBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.11\n_cell_length_c 5.59\n_cell_angle_alpha 85.4\n_cell_angle_beta 80.69\n_cell_angle_gamma 60.3\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMgBO3\n_chemical_formula_sum 'Na2 Mg2 B2 O6'\n_cell_volume 124.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33 0.33 0.25 1.0\n Na Na1 1 0.67 0.67 0.75 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.0 0.0 0.5 1.0\n B B4 1 0.67 0.67 0.25 1.0\n B B5 1 0.33 0.33 0.75 1.0\n O O6 1 0.19 0.18 0.7 1.0\n O O7 1 0.82 0.35 0.25 1.0\n O O8 1 0.63 0.18 0.8 1.0\n O O9 1 0.37 0.82 0.2 1.0\n O O10 1 0.18 0.65 0.75 1.0\n O O11 1 0.81 0.82 0.3 1.0\n", + "zmatrix": "Na\nNa 1 4.3\nMg 1 3.4 2 164\nMg 3 2.8 1 58 2 -2\nB 2 2.8 1 42 4 -180\nB 1 2.8 2 42 4 0\nO 6 1.4 4 13 1 -176\nO 5 1.4 1 60 2 86\nO 6 1.4 7 120 2 -97\nO 5 1.4 8 120 1 -12\nO 6 1.4 7 120 9 -180\nO 5 1.4 8 120 10 -180", + "mbid": "mb-log-kvrh-07413", + "atom_sequences": "Na Na Mg Mg B B O O O O O O", + "atom_sequences_plusplus": "Na Na Mg Mg B B O O O O O O 5.07 5.11 5.59 85 80 60", + "crystal_text_llm": "5.1 5.1 5.6\n85 80 60\nNa\n0.33 0.33 0.25\nNa\n0.67 0.67 0.75\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nB\n0.67 0.67 0.25\nB\n0.33 0.33 0.75\nO\n0.19 0.18 0.70\nO\n0.82 0.35 0.25\nO\n0.63 0.18 0.80\nO\n0.37 0.82 0.20\nO\n0.18 0.65 0.75\nO\n0.81 0.82 0.30", + "slices": "Na Na Mg Mg B B O O O O O O 0 9 o - o 0 9 o o o 0 6 o o o 0 3 o o o 0 4 o - o 0 4 - o o 0 4 o o o 0 10 o o - 0 10 o o o 0 5 o o - 0 5 o o o 0 7 - o o 0 7 o o o 0 11 - o o 0 11 o - o 0 2 + o o 0 8 o o - 1 10 o o o 1 10 + o o 1 5 o o o 1 5 + o o 1 5 o + o 1 8 o o o 1 8 o + o 1 6 o + o 1 6 + o o 1 2 o + + 1 9 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 3 + + o 1 11 o o o 2 10 o - - 2 11 - - o 2 8 - o - 2 9 o - o 2 6 o o - 2 7 - o o 3 11 - - o 3 10 o - o 3 8 - o o 3 9 o - o 3 7 - o o 3 6 o o o 4 9 o o o 4 7 o o o 4 11 o o o 5 6 o o o 5 10 o o o 5 8 o o o " + }, + { + "local_env": "R-3m\nGe (2c) [Ga][Ge]([Ge])([Ge])[Ge]\nTe (2c) [Ga][Te][Ga].[Ga]\nGa (2c) [Ge][Ga]([Te])[Te].[Te]", + "composition": "Ga2Ge2Te2", + "cif_symmetrized": "data_GaGeTe\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 36.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural GaGeTe\n_chemical_formula_sum 'Ga6 Ge6 Te6'\n_cell_volume 539.12\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 6 0.0 0.0 0.25 1.0\n Ge Ge1 6 0.0 0.0 0.32 1.0\n Te Te2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_GaGeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.42\n_cell_length_b 12.42\n_cell_length_c 12.42\n_cell_angle_alpha 19.13\n_cell_angle_beta 19.13\n_cell_angle_gamma 19.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeTe\n_chemical_formula_sum 'Ga2 Ge2 Te2'\n_cell_volume 179.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.25 0.25 0.25 1.0\n Ga Ga1 1 0.75 0.75 0.75 1.0\n Ge Ge2 1 0.32 0.32 0.32 1.0\n Ge Ge3 1 0.68 0.68 0.68 1.0\n Te Te4 1 0.11 0.11 0.11 1.0\n Te Te5 1 0.89 0.89 0.89 1.0\n", + "zmatrix": "Ga\nGa 1 17.9\nGe 1 2.5 2 0\nGe 2 2.5 3 0 1 -90\nTe 1 5.2 3 180 4 90\nTe 2 5.2 4 180 3 -90", + "mbid": "mb-log-kvrh-07414", + "atom_sequences": "Ga Ga Ge Ge Te Te", + "atom_sequences_plusplus": "Ga Ga Ge Ge Te Te 12.42 12.42 12.42 19 19 19", + "crystal_text_llm": "12.4 12.4 12.4\n19 19 19\nGa\n0.25 0.25 0.25\nGa\n0.75 0.75 0.75\nGe\n0.32 0.32 0.32\nGe\n0.68 0.68 0.68\nTe\n0.11 0.11 0.11\nTe\n0.89 0.89 0.89", + "slices": "Ga Ga Ge Ge Te Te 0 5 - - o 0 5 - o - 0 5 o - - 0 2 o o o 1 3 o o o 1 4 o + + 1 4 + o + 1 4 + + o 2 3 - o o 2 3 o - o 2 3 o o - " + }, + { + "local_env": "P4/mbm\nSn (2d) [Li][Sn][Li].[Li][Sn][Li].[Sn].[Sn].[Sn].[Sn].[Sn]\nLi (4h) [Li][Sn]1[Sn]2[Sn][Sn][Sn]2[Sn]([Sn]2[Sn]1[Sn][Sn]2)([Li])[Li]\nSn (8i) [Sn][Sn][Sn]([Sn]([Li])[Li])([Li])[Li].[Sn].[Sn].[Sn]", + "composition": "Li4Sn10", + "cif_symmetrized": "data_Li2Sn5\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 10.35\n_cell_length_b 10.35\n_cell_length_c 3.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li2Sn5\n_chemical_formula_sum 'Li4 Sn10'\n_cell_volume 338.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.17 0.67 0.5 1.0\n Sn Sn1 8 0.07 0.2 0.0 1.0\n Sn Sn2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li2Sn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 10.35\n_cell_length_c 10.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Sn5\n_chemical_formula_sum 'Li4 Sn10'\n_cell_volume 338.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.83 0.33 1.0\n Li Li1 1 0.5 0.67 0.83 1.0\n Li Li2 1 0.5 0.33 0.17 1.0\n Li Li3 1 0.5 0.17 0.67 1.0\n Sn Sn4 1 0.0 0.8 0.07 1.0\n Sn Sn5 1 0.0 0.2 0.93 1.0\n Sn Sn6 1 0.0 0.93 0.8 1.0\n Sn Sn7 1 0.0 0.07 0.2 1.0\n Sn Sn8 1 0.0 0.0 0.5 1.0\n Sn Sn9 1 0.0 0.5 0.0 1.0\n Sn Sn10 1 0.0 0.7 0.57 1.0\n Sn Sn11 1 0.0 0.43 0.7 1.0\n Sn Sn12 1 0.0 0.57 0.3 1.0\n Sn Sn13 1 0.0 0.3 0.43 1.0\n", + "zmatrix": "Li\nLi 1 5.4\nLi 1 5.4 2 90\nLi 2 5.4 3 45 1 -180\nSn 1 3.1 3 70 2 -147\nSn 4 3.1 2 70 3 -147\nSn 2 3.1 1 70 5 -91\nSn 3 3.1 4 70 5 -127\nSn 4 3.0 8 32 6 51\nSn 3 3.0 5 32 8 51\nSn 2 3.1 1 32 7 74\nSn 4 3.1 11 22 2 72\nSn 1 3.1 10 37 11 7\nSn 3 3.1 9 37 13 7", + "mbid": "mb-log-kvrh-07419", + "atom_sequences": "Li Li Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Li Li Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 3.16 10.35 10.35 90 90 90", + "crystal_text_llm": "3.2 10.3 10.3\n90 90 90\nLi\n0.50 0.83 0.33\nLi\n0.50 0.67 0.83\nLi\n0.50 0.33 0.17\nLi\n0.50 0.17 0.67\nSn\n0.00 0.80 0.07\nSn\n0.00 0.20 0.93\nSn\n0.00 0.93 0.80\nSn\n0.00 0.07 0.20\nSn\n0.00 0.00 0.50\nSn\n0.00 0.50 0.00\nSn\n0.00 0.70 0.57\nSn\n0.00 0.43 0.70\nSn\n0.00 0.57 0.30\nSn\n0.00 0.30 0.43", + "slices": "Li Li Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 12 o o o 0 12 + o o 0 4 o o o 0 4 + o o 0 10 o o o 0 10 + o o 0 7 o + o 0 7 + + o 0 8 o + o 0 8 + + o 0 0 + o o 1 11 o o o 1 11 + o o 1 9 o o + 1 9 + o + 1 6 o o o 1 6 + o o 1 10 o o o 1 10 + o o 1 4 o o + 1 4 + o + 1 1 + o o 2 5 o o - 2 5 + o - 2 13 o o o 2 13 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 12 o o o 2 12 + o o 2 2 + o o 3 8 o o o 3 8 + o o 3 6 o - o 3 6 + - o 3 13 o o o 3 13 + o o 3 11 o o o 3 11 + o o 3 5 o o o 3 5 + o o 3 3 + o o 4 4 + o o 4 9 o o o 4 12 o o o 4 6 o o - 4 7 o + o 5 5 + o o 5 6 o - o 5 7 o o + 5 11 o o o 5 9 o o + 6 6 + o o 6 10 o o o 6 8 o + o 7 7 + o o 7 8 o o o 7 13 o o o 8 8 + o o 8 10 o - o 8 13 o o o 9 9 + o o 9 11 o o - 9 12 o o o 10 10 + o o 10 12 o o o 10 11 o o o 11 11 + o o 11 13 o o o 12 12 + o o 12 13 o o o 13 13 + o o " + }, + { + "local_env": "P6_3/mmc\nAg (2a) [Ag]1234[Ag]567[Ag]891[Ag]1%1045[Ag]45%11[Ag@@]%122[Ag@@]23[Ag@@]37[Ag@@]76[Ag@@]8([Ag@]94%12)[Ag]%10%117[Ag]1523\nAg (2c) [Ag]1234[Ag]567[Ag]891[Ag]1%1045[Ag]45%11[Ag@@]%122[Ag@]34[Ag@@]27[Ag@@]36[Ag@]48[Ag@]9%12[Ag]154[Ag]%10%1123", + "composition": "Ag4", + "cif_symmetrized": "data_Ag\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag4\n_cell_volume 72.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag\n_chemical_formula_sum Ag4\n_cell_volume 72.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.0 0.0 0.5 1.0\n Ag Ag2 1 0.33 0.67 0.25 1.0\n Ag Ag3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ag\nAg 1 4.8\nAg 1 2.9 2 35\nAg 2 2.9 3 120 1 145", + "mbid": "mb-log-kvrh-07434", + "atom_sequences": "Ag Ag Ag Ag", + "atom_sequences_plusplus": "Ag Ag Ag Ag 2.95 2.95 9.59 90 90 120", + "crystal_text_llm": "3.0 3.0 9.6\n90 90 120\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nAg\n0.33 0.67 0.25\nAg\n0.67 0.33 0.75", + "slices": "Ag Ag Ag Ag 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P4/mmm\nPt (1a) Br[Pt](Br)(Br)Br\nK (2e) [K]Br.[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (4j) Br[Pt]", + "composition": "Br4K2Pt", + "cif_symmetrized": "data_K2PtBr4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural K2PtBr4\n_chemical_formula_sum 'K2 Pt1 Br4'\n_cell_volume 252.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n Br Br2 4 0.23 0.23 0.0 1.0\n", + "cif_p1": "data_K2PtBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 7.5\n_cell_length_c 7.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PtBr4\n_chemical_formula_sum 'K2 Pt1 Br4'\n_cell_volume 252.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.0 0.5 1.0\n K K1 1 0.5 0.5 0.0 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n Br Br2 1 0.0 0.77 0.77 1.0\n Br Br3 1 0.0 0.23 0.23 1.0\n Br Br4 1 0.0 0.77 0.23 1.0\n Br Br5 1 0.0 0.23 0.77 1.0\n", + "zmatrix": "K\nK 1 5.3\nPt 1 4.4 2 53\nBr 1 6.5 2 66 3 -118\nBr 3 2.5 2 53 1 54\nBr 2 3.5 5 70 4 -34\nBr 1 3.5 4 32 5 -100", + "mbid": "mb-log-kvrh-07436", + "atom_sequences": "K K Pt Br Br Br Br", + "atom_sequences_plusplus": "K K Pt Br Br Br Br 4.48 7.5 7.5 90 90 90", + "crystal_text_llm": "4.5 7.5 7.5\n90 90 90\nK\n0.50 0.00 0.50\nK\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00\nBr\n0.00 0.77 0.77\nBr\n0.00 0.23 0.23\nBr\n0.00 0.77 0.23\nBr\n0.00 0.23 0.77", + "slices": "K K Pt Br Br Br Br 0 5 o - o 0 5 + - o 0 3 o - o 0 3 + - o 0 4 o o o 0 4 + o o 0 6 o o o 0 6 + o o 1 6 o o - 1 6 + o - 1 4 o o o 1 4 + o o 1 3 o o - 1 3 + o - 1 5 o o o 1 5 + o o 2 3 o - - 2 5 o - o 2 6 o o - 2 4 o o o " + }, + { + "local_env": "Pna2_1\nP (4a) [O]P(=O)([O])[O]\nCo (4a) [O][Co]([O])([O])[O]\nO (4a) [P]O[Co]\nO (4a) [P]O[Co]\nO (4a) [P]O[Co]\nO (4a) [P]O[Co]", + "composition": "Co4O16P4", + "cif_symmetrized": "data_CoPO4\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 10.45\n_cell_length_b 5.11\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co4 P4 O16'\n_cell_volume 358.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.16 0.69 0.28 1.0\n P P1 4 0.09 0.19 0.54 1.0\n O O2 4 0.05 0.75 0.07 1.0\n O O3 4 0.11 0.89 0.5 1.0\n O O4 4 0.14 0.33 0.35 1.0\n O O5 4 0.17 0.26 0.73 1.0\n", + "cif_p1": "data_CoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.45\n_cell_length_b 6.72\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co4 P4 O16'\n_cell_volume 358.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.34 0.72 0.19 1.0\n Co Co1 1 0.84 0.72 0.31 1.0\n Co Co2 1 0.66 0.22 0.81 1.0\n Co Co3 1 0.16 0.22 0.69 1.0\n P P4 1 0.41 0.46 0.69 1.0\n P P5 1 0.91 0.46 0.81 1.0\n P P6 1 0.09 0.96 0.19 1.0\n P P7 1 0.59 0.96 0.31 1.0\n O O8 1 0.95 0.93 0.25 1.0\n O O9 1 0.61 1.0 0.61 1.0\n O O10 1 0.17 0.77 0.26 1.0\n O O11 1 0.36 0.65 0.83 1.0\n O O12 1 0.11 1.0 0.89 1.0\n O O13 1 0.83 0.27 0.74 1.0\n O O14 1 0.45 0.93 0.25 1.0\n O O15 1 0.64 0.15 0.17 1.0\n O O16 1 0.89 0.5 0.11 1.0\n O O17 1 0.14 0.15 0.33 1.0\n O O18 1 0.67 0.77 0.24 1.0\n O O19 1 0.05 0.43 0.75 1.0\n O O20 1 0.33 0.27 0.76 1.0\n O O21 1 0.39 0.5 0.39 1.0\n O O22 1 0.86 0.65 0.67 1.0\n O O23 1 0.55 0.43 0.75 1.0\n", + "zmatrix": "Co\nCo 1 5.3\nCo 2 4.6 1 70\nCo 1 4.6 3 60 2 180\nP 4 3.1 1 42 3 23\nP 3 3.1 2 42 5 -142\nP 1 3.1 5 118 4 57\nP 2 3.1 1 33 5 -114\nO 2 1.9 8 96 6 -124\nO 8 1.5 2 89 1 114\nO 7 1.6 1 28 5 -35\nO 5 1.5 1 84 11 -55\nO 12 3.5 11 61 7 25\nO 6 1.6 3 28 2 -93\nO 8 1.5 1 22 10 -88\nO 3 3.3 14 82 5 70\nO 2 1.9 9 110 16 21\nO 4 1.9 5 102 11 64\nO 8 1.6 2 28 10 -133\nO 4 1.9 18 108 12 80\nO 5 1.6 4 28 12 118\nO 5 1.5 1 25 12 173\nO 6 1.5 2 25 14 -127\nO 5 1.5 3 22 21 163", + "mbid": "mb-log-kvrh-07443", + "atom_sequences": "Co Co Co Co P P P P O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Co Co Co Co P P P P O O O O O O O O O O O O O O O O 10.45 6.72 5.11 90 90 90", + "crystal_text_llm": "10.5 6.7 5.1\n90 90 90\nCo\n0.34 0.72 0.19\nCo\n0.84 0.72 0.31\nCo\n0.66 0.22 0.81\nCo\n0.16 0.22 0.69\nP\n0.41 0.46 0.69\nP\n0.91 0.46 0.81\nP\n0.09 0.96 0.19\nP\n0.59 0.96 0.31\nO\n0.95 0.93 0.25\nO\n0.61 1.00 0.61\nO\n0.17 0.77 0.26\nO\n0.36 0.65 0.83\nO\n0.11 1.00 0.89\nO\n0.83 0.27 0.74\nO\n0.45 0.93 0.25\nO\n0.64 0.15 0.17\nO\n0.89 0.50 0.11\nO\n0.14 0.15 0.33\nO\n0.67 0.77 0.24\nO\n0.05 0.43 0.75\nO\n0.33 0.27 0.76\nO\n0.39 0.50 0.39\nO\n0.86 0.65 0.67\nO\n0.55 0.43 0.75", + "slices": "Co Co Co Co P P P P O O O O O O O O O O O O O O O O 0 10 o o o 0 11 o o - 0 21 o o o 0 14 o o o 1 18 o o o 1 16 o o o 1 22 o o o 1 8 o o o 2 9 o - o 2 15 o o + 2 23 o o o 2 13 o o o 3 17 o o o 3 12 o - o 3 19 o o o 3 20 o o o 4 20 o o o 4 21 o o o 4 11 o o o 4 23 o o o 5 13 o o o 5 22 o o o 5 16 o o + 5 19 + o o 6 8 - o o 6 10 o o o 6 12 o o - 6 17 o + o 7 14 o o o 7 18 o o o 7 15 o + o 7 9 o o o " + }, + { + "local_env": "P3_121\nSe (3a) [Se][Se][Se]", + "composition": "Se3", + "cif_symmetrized": "data_Se\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural Se\n_chemical_formula_sum Se3\n_cell_volume 89.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 3 0.0 0.22 0.67 1.0\n", + "cif_p1": "data_Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Se\n_chemical_formula_sum Se3\n_cell_volume 89.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se0 1 0.22 0.0 0.33 1.0\n Se Se1 1 0.0 0.22 0.67 1.0\n Se Se2 1 0.78 0.78 0.0 1.0\n", + "zmatrix": "Se\nSe 1 2.4\nSe 1 3.6 2 99", + "mbid": "mb-log-kvrh-07448", + "atom_sequences": "Se Se Se", + "atom_sequences_plusplus": "Se Se Se 4.52 4.52 5.05 90 90 120", + "crystal_text_llm": "4.5 4.5 5.0\n90 90 120\nSe\n0.22 0.00 0.33\nSe\n0.00 0.22 0.67\nSe\n0.78 0.78 0.00", + "slices": "Se Se Se 0 2 - - o 0 1 o o o 1 2 - - + " + }, + { + "local_env": "Fddd\nTi (2a) [Si][Si][Ti]12([Si][Si])([Si][Si]2)[Si][Si]1.[Si].[Si]\nSi (4f) [Si]1[Ti]234[Si]5[Ti]674[Si]4893[Ti]31([Si]1[Ti]93([Si]24)[Ti@]571)[Si]68", + "composition": "Si4Ti2", + "cif_symmetrized": "data_TiSi2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 4.81\n_cell_length_b 8.26\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural TiSi2\n_chemical_formula_sum 'Ti8 Si16'\n_cell_volume 340.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.0 0.0 0.0 1.0\n Si Si1 16 0.0 0.16 0.5 1.0\n", + "cif_p1": "data_TiSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.91\n_cell_angle_alpha 104.25\n_cell_angle_beta 104.25\n_cell_angle_gamma 119.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSi2\n_chemical_formula_sum 'Ti2 Si4'\n_cell_volume 85.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.62 0.88 0.75 1.0\n Ti Ti1 1 0.38 0.12 0.25 1.0\n Si Si2 1 0.96 0.54 0.75 1.0\n Si Si3 1 0.29 0.21 0.75 1.0\n Si Si4 1 0.04 0.46 0.25 1.0\n Si Si5 1 0.71 0.79 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.2\nSi 2 2.6 1 56\nSi 2 2.6 1 56 3 83\nSi 1 2.6 2 56 4 -97\nSi 1 2.6 2 56 5 -83", + "mbid": "mb-log-kvrh-07457", + "atom_sequences": "Ti Ti Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Si Si Si Si 4.78 4.78 4.91 104 104 119", + "crystal_text_llm": "4.8 4.8 4.9\n104 104 119\nTi\n0.62 0.88 0.75\nTi\n0.38 0.12 0.25\nSi\n0.96 0.54 0.75\nSi\n0.29 0.21 0.75\nSi\n0.04 0.46 0.25\nSi\n0.71 0.79 0.25", + "slices": "Ti Ti Si Si Si Si 0 4 o o o 0 4 + + + 0 2 - o o 0 2 o + o 0 2 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 5 o o o 0 5 o o + 1 2 - - - 1 2 o o o 1 5 - - o 1 5 o o o 1 5 o - o 1 3 o o - 1 3 o o o 1 4 o o o 1 4 o - o 1 4 + o o 2 3 o o o 2 3 + + o 2 3 + o o 2 4 + o o 2 4 + o + 3 5 - - o 3 5 o o + 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nZn (2a) [O][Zn]([O])([O])([O])([O])[O]\nSe (2c) [O][Se][O].[O].[O]\nO (4f) [Zn]O[Se]\nO (4g) [Zn]O[Se].[Zn]", + "composition": "O8Se2Zn2", + "cif_symmetrized": "data_ZnSeO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.58\n_cell_length_b 8.29\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZnSeO4\n_chemical_formula_sum 'Zn4 Se4 O16'\n_cell_volume 305.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Se Se1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.25 0.04 1.0\n O O3 8 0.25 0.47 0.25 1.0\n", + "cif_p1": "data_ZnSeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSeO4\n_chemical_formula_sum 'Zn2 Se2 O8'\n_cell_volume 152.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.35 0.35 0.25 1.0\n Se Se3 1 0.65 0.65 0.75 1.0\n O O4 1 0.28 0.77 0.75 1.0\n O O5 1 0.23 0.72 0.25 1.0\n O O6 1 0.25 0.25 0.04 1.0\n O O7 1 0.25 0.25 0.46 1.0\n O O8 1 0.75 0.75 0.54 1.0\n O O9 1 0.75 0.75 0.96 1.0\n O O10 1 0.72 0.23 0.25 1.0\n O O11 1 0.77 0.28 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 3.3\nSe 1 3.3 2 60\nSe 3 4.1 2 97 1 -180\nO 4 1.7 3 69 2 -59\nO 3 1.7 5 59 4 -107\nO 3 1.7 1 29 6 -70\nO 3 1.7 2 29 6 70\nO 4 1.7 5 108 6 33\nO 4 1.7 5 108 9 127\nO 3 1.7 7 108 8 122\nO 4 1.7 9 108 10 -122", + "mbid": "mb-log-kvrh-07460", + "atom_sequences": "Zn Zn Se Se O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn Se Se O O O O O O O O 5.0 5.0 6.6 90 90 67", + "crystal_text_llm": "5.0 5.0 6.6\n90 90 67\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nSe\n0.35 0.35 0.25\nSe\n0.65 0.65 0.75\nO\n0.28 0.77 0.75\nO\n0.23 0.72 0.25\nO\n0.25 0.25 0.04\nO\n0.25 0.25 0.46\nO\n0.75 0.75 0.54\nO\n0.75 0.75 0.96\nO\n0.72 0.23 0.25\nO\n0.77 0.28 0.75", + "slices": "Zn Zn Se Se O O O O O O O O 0 9 - - - 0 11 - o - 0 10 - o o 0 4 o - - 0 5 o - o 0 6 o o o 1 8 - - o 1 10 - o o 1 11 - o o 1 5 o - o 1 4 o - o 1 7 o o o 2 6 o o o 2 7 o o o 2 10 o o o 2 5 o o o 3 11 o o o 3 4 o o o 3 8 o o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nSc (2d) [Mg]1[Mg][Sc]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg][Mg]3.[Mg][Mg].[Mg]\nMg (6h) [Mg]1[Sc]2[Mg][Sc]1[Mg]2.[Mg]1[Mg][Mg][Sc]1.[Mg]1[Mg][Mg][Sc]1", + "composition": "Mg6Sc2", + "cif_symmetrized": "data_Mg3Sc\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg3Sc\n_chemical_formula_sum 'Mg6 Sc2'\n_cell_volume 183.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.17 0.33 0.25 1.0\n Sc Sc1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Mg3Sc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Sc\n_chemical_formula_sum 'Mg6 Sc2'\n_cell_volume 183.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.83 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Sc Sc6 1 0.67 0.33 0.25 1.0\n Sc Sc7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 60\nMg 1 3.2 3 90 2 -126\nMg 4 3.2 1 121 3 -54\nMg 3 3.2 4 46 5 -44\nSc 4 3.2 5 59 6 70\nSc 1 3.2 3 59 2 -70", + "mbid": "mb-log-kvrh-07473", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Sc Sc", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Sc Sc 6.45 6.45 5.1 90 90 120", + "crystal_text_llm": "6.5 6.5 5.1\n90 90 120\nMg\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.83 0.17 0.75\nMg\n0.83 0.67 0.75\nSc\n0.67 0.33 0.25\nSc\n0.33 0.67 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Sc Sc 0 4 - o - 0 4 - o o 0 6 - o o 0 6 o o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o - o 0 3 o o - 0 3 o o o 0 7 o o - 0 7 o o o 1 5 - o - 1 5 - o o 1 6 - o o 1 6 o + o 1 2 - o o 1 2 o o o 1 7 o o - 1 7 o o o 1 3 o + - 1 3 o + o 2 7 o o - 2 7 o o o 2 4 o + - 2 4 o + o 2 6 o + o 2 6 o o o 2 5 o o - 2 5 o o o 3 5 - - o 3 5 o o o 3 7 o o o 3 7 o - o 3 4 - o o 3 4 o o o 3 6 o o o 3 6 o o + 4 7 o - o 4 7 + o o 4 6 o o o 4 6 o o + 4 5 o o o 4 5 o - o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o o + " + }, + { + "local_env": "C2/m\nO (1a) [Ge]O[Ge]\nHo (2h) [O][Ho]([O])([O])([O])([O])[O]\nO (2i) [Ge]O[Ho].[Ho]\nGe (2i) [O][Ge]([O])([O])[O]\nO (4j) [Ge]O[Ho].[Ho]", + "composition": "Ge2Ho2O7", + "cif_symmetrized": "data_Ho2Ge2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.99\n_cell_length_b 9.18\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ho2Ge2O7\n_chemical_formula_sum 'Ho4 Ge4 O14'\n_cell_volume 315.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.31 0.5 1.0\n Ge Ge1 4 0.23 0.0 0.91 1.0\n O O2 8 0.24 0.16 0.71 1.0\n O O3 4 0.1 0.5 0.78 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ho2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.03\n_cell_length_c 5.77\n_cell_angle_alpha 82.61\n_cell_angle_beta 74.64\n_cell_angle_gamma 97.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2Ge2O7\n_chemical_formula_sum 'Ho2 Ge2 O7'\n_cell_volume 157.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.31 0.5 0.31 1.0\n Ho Ho1 1 0.69 0.5 0.69 1.0\n Ge Ge2 1 0.23 0.91 0.77 1.0\n Ge Ge3 1 0.77 0.09 0.23 1.0\n O O4 1 0.4 0.71 0.92 1.0\n O O5 1 0.08 0.71 0.6 1.0\n O O6 1 0.4 0.22 0.6 1.0\n O O7 1 0.6 0.78 0.4 1.0\n O O8 1 0.0 0.0 0.0 1.0\n O O9 1 0.6 0.29 0.08 1.0\n O O10 1 0.92 0.29 0.4 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nGe 1 3.5 2 60\nGe 1 3.5 2 60 3 -180\nO 3 1.8 2 35 1 147\nO 3 1.8 1 35 5 -129\nO 1 2.3 2 39 4 65\nO 1 2.3 2 39 3 65\nO 1 3.8 7 103 4 73\nO 4 1.8 1 35 7 167\nO 4 1.8 2 35 7 -167", + "mbid": "mb-log-kvrh-07476", + "atom_sequences": "Ho Ho Ge Ge O O O O O O O", + "atom_sequences_plusplus": "Ho Ho Ge Ge O O O O O O O 5.77 5.03 5.77 82 74 97", + "crystal_text_llm": "5.8 5.0 5.8\n82 74 97\nHo\n0.31 0.50 0.31\nHo\n0.69 0.50 0.69\nGe\n0.23 0.91 0.77\nGe\n0.77 0.09 0.23\nO\n0.40 0.71 0.92\nO\n0.08 0.71 0.60\nO\n0.40 0.22 0.60\nO\n0.60 0.78 0.40\nO\n0.00 0.00 0.00\nO\n0.60 0.29 0.08\nO\n0.92 0.29 0.40", + "slices": "Ho Ho Ge Ge O O O O O O O 0 10 - o o 0 5 o o o 0 9 o o o 0 6 o o o 0 4 o o - 0 7 o o o 1 6 o o o 1 9 o o + 1 7 o o o 1 4 o o o 1 10 o o o 1 5 + o o 2 5 o o o 2 8 o + + 2 4 o o o 2 6 o + o 3 7 o - o 3 9 o o o 3 8 + o o 3 10 o o o " + }, + { + "local_env": "Pm-3m\nBe (1a) [Be]1[Ti]2[Ti]1[Ti]1[Ti]2[Ti]234[Ti]51([Be]2)[Be][Ti]1265[Ti]4([Be]3)([Be]1)([Be]2)[Be]6\nTi (1b) [Ti][Be][Ti]1[Be][Ti@]23[Be][Ti][Be][Ti@]([Be]1)([Be]2)[Be]3.[Ti][Be][Ti]", + "composition": "BeTi", + "cif_symmetrized": "data_TiBe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiBe\n_chemical_formula_sum 'Ti1 Be1'\n_cell_volume 25.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Be Be1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiBe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBe\n_chemical_formula_sum 'Ti1 Be1'\n_cell_volume 25.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nBe 1 2.5", + "mbid": "mb-log-kvrh-07482", + "atom_sequences": "Ti Be", + "atom_sequences_plusplus": "Ti Be 2.93 2.93 2.93 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nTi\n0.50 0.50 0.50\nBe\n0.00 0.00 0.00", + "slices": "Ti Be 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nTb (2b) [Tb]1234[Tb]567[Tb]891[Tb]1%1045[Tb]45%11[Tb@@]%122[Tb@]34[Tb@@]27[Tb@@]36[Tb@@]48[Tb@@]9%12[Tb]154[Tb]%10%1123\nTb (4f) [Tb]1234[Tb]567[Tb]891[Tb]1%1045[Tb]45%11[Tb@@]%122[Tb@@]23[Tb@@]37[Tb@]76[Tb@@]8([Tb@@]94%12)[Tb]%10%117[Tb]1523", + "composition": "Tb6", + "cif_symmetrized": "data_Tb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 17.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb6\n_cell_volume 192.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.33 0.67 0.42 1.0\n Tb Tb1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Tb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 17.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb\n_chemical_formula_sum Tb6\n_cell_volume 192.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.67 0.33 0.92 1.0\n Tb Tb1 1 0.0 0.0 0.25 1.0\n Tb Tb2 1 0.67 0.33 0.58 1.0\n Tb Tb3 1 0.33 0.67 0.42 1.0\n Tb Tb4 1 0.0 0.0 0.75 1.0\n Tb Tb5 1 0.33 0.67 0.08 1.0\n", + "zmatrix": "Tb\nTb 1 11.8\nTb 1 5.8 2 10\nTb 3 3.6 2 30 1 -90\nTb 1 3.6 3 35 4 60\nTb 2 3.6 4 109 3 -145", + "mbid": "mb-log-kvrh-07484", + "atom_sequences": "Tb Tb Tb Tb Tb Tb", + "atom_sequences_plusplus": "Tb Tb Tb Tb Tb Tb 3.58 3.58 17.37 90 90 120", + "crystal_text_llm": "3.6 3.6 17.4\n90 90 119\nTb\n0.67 0.33 0.92\nTb\n0.00 0.00 0.25\nTb\n0.67 0.33 0.58\nTb\n0.33 0.67 0.42\nTb\n0.00 0.00 0.75\nTb\n0.33 0.67 0.08", + "slices": "Tb Tb Tb Tb Tb Tb 0 4 o o o 0 4 + o o 0 4 + + o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 o o + 0 5 o - + 0 5 + o + 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 4 o o o 2 4 + o o 2 4 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 o - o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "P2_13\nGe (4a) [Ge]12[Co]3456[Co@]71[Ge]1[Co]89%10[Co]%11%1223[Ge@@]25[Co]36%11([Ge]4[Co]453[Ge]7[Co]1924[Ge]%105)[Ge]8%12\nCo (4a) [Ge]1[Co@@]23[Ge]4[Co@@]56[Ge]7[Co@@]81[Co@]19[Ge@@]%108[Co@@]82[Ge@]23[Co]347%10[Ge@]18[Co@@]52[Ge@@]693", + "composition": "Co4Ge4", + "cif_symmetrized": "data_CoGe\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural CoGe\n_chemical_formula_sum 'Co4 Ge4'\n_cell_volume 99.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.14 0.14 0.14 1.0\n Ge Ge1 4 0.16 0.34 0.66 1.0\n", + "cif_p1": "data_CoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoGe\n_chemical_formula_sum 'Co4 Ge4'\n_cell_volume 99.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.14 0.14 0.14 1.0\n Co Co1 1 0.36 0.86 0.64 1.0\n Co Co2 1 0.64 0.36 0.86 1.0\n Co Co3 1 0.86 0.64 0.36 1.0\n Ge Ge4 1 0.84 0.84 0.84 1.0\n Ge Ge5 1 0.66 0.16 0.34 1.0\n Ge Ge6 1 0.34 0.66 0.16 1.0\n Ge Ge7 1 0.16 0.34 0.66 1.0\n", + "zmatrix": "Co\nCo 1 4.2\nCo 2 2.8 1 70\nCo 2 2.8 3 60 1 -78\nGe 2 2.4 3 54 4 -65\nGe 4 2.4 1 34 3 63\nGe 2 2.4 1 34 4 63\nGe 3 2.4 2 59 1 -36", + "mbid": "mb-log-kvrh-07490", + "atom_sequences": "Co Co Co Co Ge Ge Ge Ge", + "atom_sequences_plusplus": "Co Co Co Co Ge Ge Ge Ge 4.64 4.64 4.64 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nCo\n0.14 0.14 0.14\nCo\n0.36 0.86 0.64\nCo\n0.64 0.36 0.86\nCo\n0.86 0.64 0.36\nGe\n0.84 0.84 0.84\nGe\n0.66 0.16 0.34\nGe\n0.34 0.66 0.16\nGe\n0.16 0.34 0.66", + "slices": "Co Co Co Co Ge Ge Ge Ge 0 4 - - - 0 3 - - o 0 3 - o o 0 2 - o - 0 2 o o - 0 5 - o o 0 5 o o o 0 1 o - - 0 1 o - o 0 6 o - o 0 6 o o o 0 7 o o - 0 7 o o o 1 6 o o o 1 6 o o + 1 3 - o o 1 3 o o o 1 7 o o o 1 7 o + o 1 4 - o o 1 4 o o o 1 2 o o o 1 2 o + o 1 5 o + o 2 7 o o o 2 7 + o o 2 6 o o + 2 5 o o o 2 5 o o + 2 4 o - o 2 4 o o o 2 3 o o o 2 3 o o + 3 5 o o o 3 5 o + o 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 3 7 + o o 4 6 o o + 4 6 + o + 4 5 o + o 4 5 o + + 4 7 + o o 4 7 + + o 5 6 o - o 5 6 o o o 5 7 o o o 5 7 + o o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "I4_1/amd\nN (2a) [Mg]1[Mg][N]2([Mg]1)[Mg][Mg][Mg]2\nF (2b) [Mg][Mg][Mg].F[Mg].[Mg].[Mg]\nMg (4e) [N][Mg]F.[N].[N].[F].[F]", + "composition": "F2Mg4N2", + "cif_symmetrized": "data_Mg2NF\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Mg2NF\n_chemical_formula_sum 'Mg8 N4 F4'\n_cell_volume 181.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.0 0.0 0.21 1.0\n N N1 4 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2NF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 5.9\n_cell_angle_alpha 110.95\n_cell_angle_beta 110.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2NF\n_chemical_formula_sum 'Mg4 N2 F2'\n_cell_volume 90.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.09 0.34 0.17 1.0\n Mg Mg5 1 0.34 0.09 0.67 1.0\n Mg Mg6 1 0.91 0.66 0.83 1.0\n Mg Mg7 1 0.66 0.91 0.33 1.0\n N N0 1 0.88 0.12 0.75 1.0\n N N1 1 0.12 0.88 0.25 1.0\n F F2 1 0.38 0.62 0.75 1.0\n F F3 1 0.62 0.38 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nMg 2 3.1 1 76\nMg 1 3.1 3 55 2 180\nN 2 2.1 3 44 1 118\nN 4 2.1 1 44 3 -118\nF 3 2.1 2 44 1 62\nF 1 2.1 4 44 3 -62", + "mbid": "mb-log-kvrh-07493", + "atom_sequences": "Mg Mg Mg Mg N N F F", + "atom_sequences_plusplus": "Mg Mg Mg Mg N N F F 4.22 4.22 5.9 110 110 90", + "crystal_text_llm": "4.2 4.2 5.9\n110 110 90\nMg\n0.09 0.34 0.17\nMg\n0.34 0.09 0.67\nMg\n0.91 0.66 0.83\nMg\n0.66 0.91 0.33\nN\n0.88 0.12 0.75\nN\n0.12 0.88 0.25\nF\n0.38 0.62 0.75\nF\n0.62 0.38 0.25", + "slices": "Mg Mg Mg Mg N N F F 0 4 - o - 0 5 o o o 0 5 o - o 0 7 - o o 0 7 o o o 1 5 o - o 1 6 o o o 1 6 o - o 1 4 - o o 1 4 o o o 2 6 o o o 2 6 + o o 2 4 o + o 2 4 o o o 2 5 + o + 3 5 o o o 3 5 + o o 3 7 o + o 3 7 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nFe (1a) [Be][Be][Be][Be].[Be][Be][Be][Fe]1[Be][Be][Be][Be][Be]1\nBe (3c) [Be][Fe][Be][Be][Be][Fe][Be][Be][Be][Fe]1[Be][Fe][Be]1", + "composition": "Be3Fe", + "cif_symmetrized": "data_Be3Fe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Be3Fe\n_chemical_formula_sum 'Be3 Fe1'\n_cell_volume 34.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 3 0.0 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Be3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be3Fe\n_chemical_formula_sum 'Be3 Fe1'\n_cell_volume 34.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.5 0.5 1.0\n Be Be1 1 0.5 1.0 0.5 1.0\n Be Be2 1 0.5 0.5 0.0 1.0\n Fe Fe3 1 1.0 1.0 1.0 1.0\n", + "zmatrix": "Be\nBe 1 2.3\nBe 1 2.3 2 60\nFe 2 2.3 3 120 1 109", + "mbid": "mb-log-kvrh-07494", + "atom_sequences": "Be Be Be Fe", + "atom_sequences_plusplus": "Be Be Be Fe 3.24 3.24 3.24 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 89 90\nBe\n0.00 0.50 0.50\nBe\n0.50 1.00 0.50\nBe\n0.50 0.50 0.00\nFe\n1.00 1.00 1.00", + "slices": "Be Be Be Fe 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - - o 0 3 - o - 0 3 - o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 o + + 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - - 2 3 - o - 2 3 o - - 2 3 o o - " + }, + { + "local_env": "Pm-3m\nLi (1a) [Li][Al]123[Al@]45[Al@@]63[Al@]37[Al@]82[Al@@]21[Al@@]15[Al@@]54[Al@@]67[Al@]45[Al@@]21[Al@@]384\nAl (3c) [Li][Al]1[Al][Al@@]2([Al]1[Al@]12[Al@]2([Al@]1([Li])[Al][Al]2)[Li])[Li]", + "composition": "Al3Li", + "cif_symmetrized": "data_LiAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LiAl3\n_chemical_formula_sum 'Li1 Al3'\n_cell_volume 65.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LiAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAl3\n_chemical_formula_sum 'Li1 Al3'\n_cell_volume 65.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Li\nAl 1 2.8\nAl 2 2.8 1 60\nAl 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-07498", + "atom_sequences": "Li Al Al Al", + "atom_sequences_plusplus": "Li Al Al Al 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50\nAl\n0.00 0.50 0.50", + "slices": "Li Al Al Al 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C222_1\nGa (2a) [O][Ga]([O])[O].[O]\nP (2b) [O]P(=O)([O])[O]\nO (4c) [P]O[Ga]\nO (4c) [P]O[Ga]", + "composition": "Ga2O8P2", + "cif_symmetrized": "data_GaPO4\n_symmetry_space_group_name_H-M C222_1\n_cell_length_a 7.07\n_cell_length_b 7.08\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 20\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga4 P4 O16'\n_cell_volume 350.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 'x, -y, -z'\n 4 '-x, y, -z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.19 0.0 0.5 1.0\n P P1 4 0.0 0.32 0.75 1.0\n O O2 8 0.03 0.2 0.57 1.0\n O O3 8 0.18 0.44 0.78 1.0\n", + "cif_p1": "data_GaPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga2 P2 O8'\n_cell_volume 175.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.81 0.81 0.75 1.0\n Ga Ga1 1 0.19 0.19 0.25 1.0\n P P2 1 0.32 0.68 0.0 1.0\n P P3 1 0.68 0.32 0.5 1.0\n O O4 1 0.83 0.23 0.32 1.0\n O O5 1 0.17 0.77 0.82 1.0\n O O6 1 0.77 0.17 0.68 1.0\n O O7 1 0.73 0.62 0.53 1.0\n O O8 1 0.23 0.83 0.18 1.0\n O O9 1 0.62 0.73 0.97 1.0\n O O10 1 0.38 0.27 0.47 1.0\n O O11 1 0.27 0.38 0.03 1.0\n", + "zmatrix": "Ga\nGa 1 5.6\nP 2 3.1 1 78\nP 2 3.1 1 25 3 115\nO 4 1.5 2 82 3 -70\nO 1 3.3 4 80 2 36\nO 4 1.5 5 113 1 -98\nO 4 1.5 1 26 7 -168\nO 3 1.5 2 82 8 -57\nO 1 1.8 6 49 8 -134\nO 4 1.5 2 26 5 -168\nO 3 1.5 2 26 9 -168", + "mbid": "mb-log-kvrh-07506", + "atom_sequences": "Ga Ga P P O O O O O O O O", + "atom_sequences_plusplus": "Ga Ga P P O O O O O O O O 5.01 5.01 7.0 90 90 90", + "crystal_text_llm": "5.0 5.0 7.0\n90 90 90\nGa\n0.81 0.81 0.75\nGa\n0.19 0.19 0.25\nP\n0.32 0.68 0.00\nP\n0.68 0.32 0.50\nO\n0.83 0.23 0.32\nO\n0.17 0.77 0.82\nO\n0.77 0.17 0.68\nO\n0.73 0.62 0.53\nO\n0.23 0.83 0.18\nO\n0.62 0.73 0.97\nO\n0.38 0.27 0.47\nO\n0.27 0.38 0.03", + "slices": "Ga Ga P P O O O O O O O O 0 7 o o o 0 9 o o o 0 6 o + o 0 5 + o o 1 4 - o o 1 8 o - o 1 11 o o o 1 10 o o o 2 11 o o o 2 5 o o - 2 8 o o o 2 9 o o - 3 10 o o o 3 4 o o o 3 6 o o o 3 7 o o o " + }, + { + "local_env": "P6_3/mmc\nMg (2d) [Mg]1[Au]234[Au@]56[Au@]78[Au]9%101[Au@]1%11[Au@]3([Au@]34[Au@@]42[Au@@]9([Au@]%1013)[Au@]684)[Au@]57%11\nAu (6h) [Mg]1[Au]2[Au]1[Au]1([Au]2[Au]2[Au]1[Mg]2)[Mg][Au@@]12[Mg][Au]2[Au]1", + "composition": "Au6Mg2", + "cif_symmetrized": "data_MgAu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MgAu3\n_chemical_formula_sum 'Mg2 Au6'\n_cell_volume 143.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.75 1.0\n Au Au1 6 0.17 0.34 0.25 1.0\n", + "cif_p1": "data_MgAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAu3\n_chemical_formula_sum 'Mg2 Au6'\n_cell_volume 143.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.33 0.67 0.75 1.0\n Au Au2 1 0.17 0.34 0.25 1.0\n Au Au3 1 0.66 0.83 0.25 1.0\n Au Au4 1 0.17 0.83 0.25 1.0\n Au Au5 1 0.83 0.17 0.75 1.0\n Au Au6 1 0.34 0.17 0.75 1.0\n Au Au7 1 0.83 0.66 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 4.2\nAu 1 2.9 2 45\nAu 3 2.9 1 60 2 55\nAu 4 2.9 3 60 2 -71\nAu 1 2.9 2 89 3 -135\nAu 6 2.9 2 30 1 -90\nAu 6 2.9 7 60 2 0", + "mbid": "mb-log-kvrh-07514", + "atom_sequences": "Mg Mg Au Au Au Au Au Au", + "atom_sequences_plusplus": "Mg Mg Au Au Au Au Au Au 5.86 5.86 4.82 90 90 120", + "crystal_text_llm": "5.9 5.9 4.8\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.33 0.67 0.75\nAu\n0.17 0.34 0.25\nAu\n0.66 0.83 0.25\nAu\n0.17 0.83 0.25\nAu\n0.83 0.17 0.75\nAu\n0.34 0.17 0.75\nAu\n0.83 0.66 0.75", + "slices": "Mg Mg Au Au Au Au Au Au 0 6 o o - 0 6 o o o 0 4 o - o 0 4 + o o 0 7 o o - 0 7 o o o 0 3 o o o 0 3 o - o 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o o o 1 7 - o o 1 7 o o o 1 5 - o o 1 5 o + o 1 4 o o o 1 4 o o + 1 6 o + o 1 6 o o o 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 5 - o - 2 5 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 5 o + - 3 5 o + o 3 4 o o o 3 4 + o o 3 7 o o - 3 7 o o o 4 7 - o - 4 7 - o o 4 6 o + - 4 6 o + o 5 7 o o o 5 7 o - o 5 6 o o o 5 6 + o o 6 7 - - o 6 7 o o o " + }, + { + "local_env": "Cmcm\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nV (2c) [O][V]([O])([O])[O]\nO (4f) [V]O[Cr]\nO (4g) [V]O[Cr].[Cr]", + "composition": "Cr2O8V2", + "cif_symmetrized": "data_VCrO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.64\n_cell_length_b 8.45\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VCrO4\n_chemical_formula_sum 'V4 Cr4 O16'\n_cell_volume 295.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.35 0.25 1.0\n Cr Cr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.23 0.03 1.0\n O O3 8 0.23 0.02 0.75 1.0\n", + "cif_p1": "data_VCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCrO4\n_chemical_formula_sum 'V2 Cr2 O8'\n_cell_volume 147.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.65 0.35 0.25 1.0\n V V9 1 0.35 0.65 0.75 1.0\n Cr Cr10 1 0.0 0.0 0.5 1.0\n Cr Cr11 1 0.0 0.0 0.0 1.0\n O O0 1 0.74 0.79 0.75 1.0\n O O1 1 0.26 0.21 0.25 1.0\n O O2 1 0.79 0.74 0.25 1.0\n O O3 1 0.21 0.26 0.75 1.0\n O O4 1 0.23 0.77 0.97 1.0\n O O5 1 0.77 0.23 0.47 1.0\n O O6 1 0.77 0.23 0.03 1.0\n O O7 1 0.23 0.77 0.53 1.0\n", + "zmatrix": "V\nV 1 3.9\nCr 1 3.4 2 55\nCr 3 3.1 1 63 2 136\nO 2 1.8 1 70 3 152\nO 1 1.8 3 29 4 23\nO 1 1.8 6 111 5 -57\nO 2 1.8 3 29 5 -83\nO 2 1.7 5 110 8 122\nO 1 1.7 6 110 7 122\nO 1 1.7 10 106 6 -119\nO 2 1.7 9 106 8 119", + "mbid": "mb-log-kvrh-07519", + "atom_sequences": "V V Cr Cr O O O O O O O O", + "atom_sequences_plusplus": "V V Cr Cr O O O O O O O O 5.08 5.08 6.19 90 90 112", + "crystal_text_llm": "5.1 5.1 6.2\n90 90 112\nV\n0.65 0.35 0.25\nV\n0.35 0.65 0.75\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nO\n0.74 0.79 0.75\nO\n0.26 0.21 0.25\nO\n0.79 0.74 0.25\nO\n0.21 0.26 0.75\nO\n0.23 0.77 0.97\nO\n0.77 0.23 0.47\nO\n0.77 0.23 0.03\nO\n0.23 0.77 0.53", + "slices": "V V Cr Cr O O O O O O O O 0 5 o o o 0 6 o o o 0 10 o o o 0 9 o o o 1 11 o o o 1 8 o o o 1 7 o o o 1 4 o o o 2 6 - - o 2 4 - - o 2 9 - o o 2 11 o - o 2 5 o o o 2 7 o o o 3 4 - - - 3 6 - - o 3 10 - o o 3 8 o - - 3 7 o o - 3 5 o o o " + }, + { + "local_env": "P2_1/c\nS (4e) [P]S[Sn]\nS (4e) [P]S[Sn]\nP (4e) [P][P]([S])([S])[S]\nS (4e) [P][S]\nSn (4e) [S][Sn][S].[S].[S].[S].[S].[S].[S]", + "composition": "P4S12Sn4", + "cif_symmetrized": "data_SnPS3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.63\n_cell_length_b 7.73\n_cell_length_c 11.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 124.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural SnPS3\n_chemical_formula_sum 'Sn4 P4 S12'\n_cell_volume 484.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.26 0.64 0.22 1.0\n P P1 4 0.37 0.1 0.43 1.0\n S S2 4 0.14 0.5 0.74 1.0\n S S3 4 0.21 0.18 0.53 1.0\n S S4 4 0.41 0.7 0.56 1.0\n", + "cif_p1": "data_SnPS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63\n_cell_length_b 7.73\n_cell_length_c 9.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPS3\n_chemical_formula_sum 'Sn4 P4 S12'\n_cell_volume 484.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn16 1 0.96 0.64 0.22 1.0\n Sn Sn17 1 0.54 0.14 0.28 1.0\n Sn Sn18 1 0.04 0.36 0.78 1.0\n Sn Sn19 1 0.46 0.86 0.72 1.0\n P P0 1 0.44 0.6 0.07 1.0\n P P1 1 0.06 0.1 0.43 1.0\n P P2 1 0.56 0.4 0.93 1.0\n P P3 1 0.94 0.9 0.57 1.0\n S S4 1 0.4 0.5 0.26 1.0\n S S5 1 0.1 1.0 0.24 1.0\n S S6 1 0.6 0.5 0.74 1.0\n S S7 1 0.9 0.0 0.76 1.0\n S S8 1 0.18 0.68 0.97 1.0\n S S9 1 0.32 0.18 0.53 1.0\n S S10 1 0.82 0.32 0.03 1.0\n S S11 1 0.68 0.82 0.47 1.0\n S S12 1 0.65 0.8 0.06 1.0\n S S13 1 0.85 0.3 0.44 1.0\n S S14 1 0.35 0.2 0.94 1.0\n S S15 1 0.15 0.7 0.56 1.0\n", + "zmatrix": "Sn\nSn 1 4.8\nSn 2 6.1 1 101\nSn 3 4.8 1 45 2 -180\nP 1 3.7 2 56 4 -84\nP 2 3.5 3 36 5 -99\nP 3 3.7 4 56 6 102\nP 4 3.5 1 36 7 99\nS 5 2.0 2 41 1 -91\nS 5 4.1 9 83 4 -43\nS 7 2.0 4 41 3 91\nS 7 4.1 11 83 2 43\nS 3 3.3 4 44 7 77\nS 6 2.1 2 52 3 -17\nS 1 3.3 2 44 5 -77\nS 8 2.1 4 52 1 17\nS 5 2.0 1 48 9 139\nS 2 2.8 1 45 11 -45\nS 7 2.0 3 48 11 -139\nS 4 2.8 3 45 9 45", + "mbid": "mb-log-kvrh-07523", + "atom_sequences": "Sn Sn Sn Sn P P P P S S S S S S S S S S S S", + "atom_sequences_plusplus": "Sn Sn Sn Sn P P P P S S S S S S S S S S S S 6.63 7.73 9.45 90 91 90", + "crystal_text_llm": "6.6 7.7 9.5\n90 91 90\nSn\n0.96 0.64 0.22\nSn\n0.54 0.14 0.28\nSn\n0.04 0.36 0.78\nSn\n0.46 0.86 0.72\nP\n0.44 0.60 0.07\nP\n0.06 0.10 0.43\nP\n0.56 0.40 0.93\nP\n0.94 0.90 0.57\nS\n0.40 0.50 0.26\nS\n0.10 1.00 0.24\nS\n0.60 0.50 0.74\nS\n0.90 0.00 0.76\nS\n0.18 0.68 0.97\nS\n0.32 0.18 0.53\nS\n0.82 0.32 0.03\nS\n0.68 0.82 0.47\nS\n0.65 0.80 0.06\nS\n0.85 0.30 0.44\nS\n0.35 0.20 0.94\nS\n0.15 0.70 0.56", + "slices": "Sn Sn Sn Sn P P P P S S S S S S S S S S S S 0 14 o o o 0 17 o o o 0 16 o o o 0 15 o o o 0 4 + o o 0 8 + o o 0 12 + o - 0 19 + o o 0 9 + o o 1 9 o - o 1 5 o o o 1 8 o o o 1 18 o o - 1 13 o o o 1 16 o - o 1 15 o - o 1 14 o o o 1 17 o o o 2 17 - o o 2 11 - o o 2 14 - o + 2 10 - o o 2 6 - o o 2 13 o o o 2 18 o o o 2 19 o o o 2 12 o o o 3 19 o o o 3 12 o o o 3 13 o + o 3 18 o + o 3 15 o o o 3 16 o o + 3 10 o o o 3 7 o o o 3 11 o + o 4 8 o o o 4 12 o o - 4 6 o o - 4 16 o o o 5 7 - - o 5 17 - o o 5 9 o - o 5 13 o o o 6 18 o o o 6 14 o o + 6 10 o o o 7 15 o o o 7 11 o + o 7 19 + o o " + }, + { + "local_env": "P2_13\nO (4a) [Hf]O[Hf].[Hf]\nHf (4a) [O][Hf]([S])([S])([S])([O])[O].[S]\nS (4a) [O][Hf]1O[Hf]23S1([Hf](O3)[O])[Hf](O2)[O].[O]", + "composition": "Hf4O4S4", + "cif_symmetrized": "data_HfSO\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural HfSO\n_chemical_formula_sum 'Hf4 S4 O4'\n_cell_volume 185.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.18 0.68 0.82 1.0\n S S1 4 0.08 0.92 0.42 1.0\n O O2 4 0.09 0.41 0.59 1.0\n", + "cif_p1": "data_HfSO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSO\n_chemical_formula_sum 'Hf4 S4 O4'\n_cell_volume 185.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.68 0.82 0.18 1.0\n Hf Hf9 1 0.82 0.18 0.68 1.0\n Hf Hf10 1 0.18 0.68 0.82 1.0\n Hf Hf11 1 0.32 0.32 0.32 1.0\n S S4 1 0.92 0.42 0.08 1.0\n S S5 1 0.08 0.92 0.42 1.0\n S S6 1 0.42 0.08 0.92 1.0\n S S7 1 0.58 0.58 0.58 1.0\n O O0 1 0.41 0.59 0.09 1.0\n O O1 1 0.59 0.09 0.41 1.0\n O O2 1 0.91 0.91 0.91 1.0\n O O3 1 0.09 0.41 0.59 1.0\n", + "zmatrix": "Hf\nHf 1 4.7\nHf 1 4.7 2 60\nHf 1 3.6 2 49 3 -60\nS 1 2.7 2 52 4 -96\nS 3 2.7 1 52 4 -96\nS 2 2.7 4 70 3 56\nS 4 2.6 1 49 2 41\nO 4 2.1 1 30 8 160\nO 4 2.1 2 30 8 160\nO 8 3.2 1 94 2 98\nO 4 2.1 3 30 8 160", + "mbid": "mb-log-kvrh-07529", + "atom_sequences": "Hf Hf Hf Hf S S S S O O O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf S S S S O O O O 5.7 5.7 5.7 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nHf\n0.68 0.82 0.18\nHf\n0.82 0.18 0.68\nHf\n0.18 0.68 0.82\nHf\n0.32 0.32 0.32\nS\n0.92 0.42 0.08\nS\n0.08 0.92 0.42\nS\n0.42 0.08 0.92\nS\n0.58 0.58 0.58\nO\n0.41 0.59 0.09\nO\n0.59 0.09 0.41\nO\n0.91 0.91 0.91\nO\n0.09 0.41 0.59", + "slices": "Hf Hf Hf Hf S S S S O O O O 0 8 o o o 0 9 o + o 0 10 o o - 0 4 o o o 0 5 + o o 0 6 o + - 0 7 o o o 1 9 o o o 1 10 o - o 1 11 + o o 1 4 o o + 1 5 + - o 1 6 o o o 1 7 o o o 2 11 o o o 2 10 - o o 2 8 o o + 2 4 - o + 2 5 o o o 2 6 o + o 2 7 o o o 3 11 o o o 3 9 o o o 3 8 o o o 3 4 - o o 3 5 o - o 3 6 o o - 3 7 o o o 4 10 o - - 4 10 o o - 4 9 o o o 4 8 o o o 4 8 + o o 4 11 + o - 4 11 + o o 5 10 - o - 5 10 - o o 5 9 - + o 5 9 o + o 5 8 o o o 5 11 o o o 5 11 o + o 6 10 - - o 6 10 o - o 6 8 o - + 6 8 o o + 6 11 o o o 6 9 o o o 6 9 o o + 7 11 o o o 7 11 + o o 7 8 o o o 7 8 o o + 7 9 o o o 7 9 o + o 7 10 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) [La]1O[La]2O[La]O[La](O1)O2\nCu (2b) [Te]1[Cu]2[Te][Cu]32[Cu]1[Te]3.[Cu][Te][Cu]\nTe (2c) [Cu]1[Cu]2[Cu][Cu]1[Te]2.[La]1[La][La][La]1\nLa (2c) [O][La]([O])([O])[O]", + "composition": "Cu2La2O2Te2", + "cif_symmetrized": "data_LaCuTeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 9.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaCuTeO\n_chemical_formula_sum 'La2 Cu2 Te2 O2'\n_cell_volume 164.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.87 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Te Te2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaCuTeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 9.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuTeO\n_chemical_formula_sum 'La2 Cu2 Te2 O2'\n_cell_volume 164.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La2 1 0.25 0.25 0.13 1.0\n La La3 1 0.75 0.75 0.87 1.0\n Cu Cu5 1 0.75 0.25 0.5 1.0\n Cu Cu7 1 0.25 0.75 0.5 1.0\n Te Te1 1 0.25 0.25 0.68 1.0\n Te Te6 1 0.75 0.75 0.32 1.0\n O O0 1 0.75 0.25 1.0 1.0\n O O4 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "La\nLa 1 7.6\nCu 2 4.1 1 21\nCu 3 3.0 1 69 2 0\nTe 3 2.7 4 56 2 65\nTe 4 2.7 3 56 1 -65\nO 2 2.4 5 75 3 -106\nO 1 2.4 6 75 4 106", + "mbid": "mb-log-kvrh-07533", + "atom_sequences": "La La Cu Cu Te Te O O", + "atom_sequences_plusplus": "La La Cu Cu Te Te O O 4.18 4.18 9.38 90 90 90", + "crystal_text_llm": "4.2 4.2 9.4\n90 90 90\nLa\n0.25 0.25 0.13\nLa\n0.75 0.75 0.87\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nTe\n0.25 0.25 0.68\nTe\n0.75 0.75 0.32\nO\n0.75 0.25 1.00\nO\n0.25 0.75 0.00", + "slices": "La La Cu Cu Te Te O O 0 6 - o - 0 6 o o - 0 7 o - o 0 7 o o o 1 7 o o + 1 7 + o + 1 6 o o o 1 6 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Cmce\nZn (4d) [Au]12[Au]34[Au]5[Au]671[Au]182[Zn]2946[Au]43[Au]1[Au]189[Au]572[Au]41\nAu (4d) [Zn]12[Au@]34[Au@@]51[Au@]16[Au@@]73[Zn@]34[Au@@]48[Au@]92[Au@@]2%10[Zn@]51[Au]3492[Au@@]8%10[Zn]67\nAu (4e) [Au@@]123[Au@@]45[Zn]673[Au]389[Au@]%101[Zn]1%112[Au]2%125[Zn]5%134[Au]68%11%12[Zn]43%10[Au@@]12[Au@@]%134[Au@]795\nAu (4f) [Au]12[Au]3[Au@@]45[Au]6789[Au@@]%101[Au]1[Au@@]26[Zn@@]49[Au@@]21[Zn@@]8%10[Au@]37[Au]52", + "composition": "Au12Zn4", + "cif_symmetrized": "data_ZnAu3\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 16.72\n_cell_length_b 5.8\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural ZnAu3\n_chemical_formula_sum 'Zn8 Au24'\n_cell_volume 553.92\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.14 0.0 0.5 1.0\n Au Au1 8 0.0 0.18 0.32 1.0\n Au Au2 8 0.12 0.0 0.0 1.0\n Au Au3 8 0.25 0.25 0.75 1.0\n", + "cif_p1": "data_ZnAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 5.71\n_cell_length_c 8.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAu3\n_chemical_formula_sum 'Zn4 Au12'\n_cell_volume 276.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.64 0.0 0.27 1.0\n Zn Zn1 1 0.36 0.0 0.73 1.0\n Zn Zn2 1 0.14 0.5 0.27 1.0\n Zn Zn3 1 0.86 0.5 0.73 1.0\n Au Au4 1 0.32 0.18 0.0 1.0\n Au Au5 1 0.82 0.32 0.0 1.0\n Au Au6 1 0.18 0.68 0.0 1.0\n Au Au7 1 0.38 0.5 0.76 1.0\n Au Au8 1 0.5 0.75 0.5 1.0\n Au Au9 1 0.88 0.0 0.76 1.0\n Au Au10 1 0.5 0.25 0.5 1.0\n Au Au11 1 0.68 0.82 0.0 1.0\n Au Au12 1 0.62 0.5 0.24 1.0\n Au Au13 1 0.12 0.0 0.24 1.0\n Au Au14 1 1.0 0.25 0.5 1.0\n Au Au15 1 0.0 0.75 0.5 1.0\n", + "zmatrix": "Zn\nZn 1 4.8\nZn 1 4.1 2 64\nZn 2 4.1 1 64 3 -78\nAu 1 2.7 3 57 4 -152\nAu 5 3.0 1 74 3 116\nAu 3 2.7 5 56 6 70\nAu 2 2.9 4 46 3 -70\nAu 4 2.8 3 31 8 -90\nAu 4 2.9 2 46 8 164\nAu 3 2.8 2 31 4 38\nAu 6 3.0 7 45 5 180\nAu 1 2.9 12 23 5 -110\nAu 3 2.9 5 54 1 -61\nAu 1 2.8 4 31 11 -180\nAu 3 2.8 9 63 8 55", + "mbid": "mb-log-kvrh-07540", + "atom_sequences": "Zn Zn Zn Zn Au Au Au Au Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Zn Zn Zn Zn Au Au Au Au Au Au Au Au Au Au Au Au 5.8 5.71 8.85 90 109 90", + "crystal_text_llm": "5.8 5.7 8.9\n90 109 90\nZn\n0.64 0.00 0.27\nZn\n0.36 0.00 0.73\nZn\n0.14 0.50 0.27\nZn\n0.86 0.50 0.73\nAu\n0.32 0.18 0.00\nAu\n0.82 0.32 0.00\nAu\n0.18 0.68 0.00\nAu\n0.38 0.50 0.76\nAu\n0.50 0.75 0.50\nAu\n0.88 0.00 0.76\nAu\n0.50 0.25 0.50\nAu\n0.68 0.82 0.00\nAu\n0.62 0.50 0.24\nAu\n0.12 0.00 0.24\nAu\n1.00 0.25 0.50\nAu\n0.00 0.75 0.50", + "slices": "Zn Zn Zn Zn Au Au Au Au Au Au Au Au Au Au Au Au 0 12 o - o 0 12 o o o 0 8 o - o 0 4 o o o 0 13 o o o 0 13 + o o 0 10 o o o 0 11 o - o 0 15 + - o 0 14 o o o 1 15 o - o 1 14 - o o 1 4 o o + 1 9 - o o 1 9 o o o 1 8 o - o 1 11 o - + 1 7 o - o 1 7 o o o 1 10 o o o 2 13 o o o 2 13 o + o 2 5 - o o 2 14 - o o 2 15 o o o 2 12 - o o 2 12 o o o 2 10 o o o 2 6 o o o 2 8 o o o 3 10 o o o 3 5 o o + 3 8 o o o 3 7 o o o 3 7 + o o 3 14 o o o 3 9 o o o 3 9 o + o 3 15 + o o 3 6 + o + 4 9 - o - 4 13 o o o 4 6 o - o 4 6 o o o 4 5 - o o 4 5 o o o 4 11 o - o 4 7 o o - 4 12 o o o 5 11 o - o 5 11 o o o 5 7 o o - 5 12 o o o 5 9 o o - 5 13 + o o 5 6 + o o 6 9 - + - 6 13 o + o 6 11 - o o 6 11 o o o 6 7 o o - 6 12 o o o 7 14 - o o 7 15 o o o 7 10 o o o 7 8 o o o 7 11 o o + 8 10 o o o 8 10 o + o 8 13 o + o 8 15 o o o 8 15 + o o 8 12 o o o 8 9 o + o 9 11 o - + 9 10 o o o 9 15 + - o 9 14 o o o 10 13 o o o 10 14 - o o 10 14 o o o 10 12 o o o 11 12 o o o 11 13 + + o 12 14 o o o 12 15 + o o 13 15 o - o 13 14 - o o 14 15 + - o 14 15 + o o " + }, + { + "local_env": "Pa-3\nFe (4a) [S][Fe]([S])([S])([S])([S])[S]\nS (8c) [S]S([Fe])([Fe])[Fe]", + "composition": "Fe4S8", + "cif_symmetrized": "data_FeS2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural FeS2\n_chemical_formula_sum 'Fe4 S8'\n_cell_volume 157.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n S S1 8 0.12 0.62 0.88 1.0\n", + "cif_p1": "data_FeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeS2\n_chemical_formula_sum 'Fe4 S8'\n_cell_volume 157.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe8 1 0.0 0.5 0.5 1.0\n Fe Fe9 1 0.5 0.5 0.0 1.0\n Fe Fe10 1 0.5 0.0 0.5 1.0\n Fe Fe11 1 0.0 0.0 0.0 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.12 0.88 0.38 1.0\n S S2 1 0.88 0.38 0.12 1.0\n S S3 1 0.62 0.62 0.62 1.0\n S S4 1 0.38 0.38 0.38 1.0\n S S5 1 0.12 0.62 0.88 1.0\n S S6 1 0.88 0.12 0.62 1.0\n S S7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Fe\nFe 1 3.8\nFe 2 3.8 1 60\nFe 1 3.8 2 60 3 -71\nS 3 2.3 1 67 2 145\nS 1 2.3 2 67 5 125\nS 2 2.3 3 67 5 108\nS 5 3.3 7 39 6 -45\nS 8 2.2 2 40 1 37\nS 1 2.3 5 58 8 -74\nS 3 2.3 7 58 8 -74\nS 2 2.3 6 58 8 -74", + "mbid": "mb-log-kvrh-07550", + "atom_sequences": "Fe Fe Fe Fe S S S S S S S S", + "atom_sequences_plusplus": "Fe Fe Fe Fe S S S S S S S S 5.4 5.4 5.4 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50\nFe\n0.00 0.00 0.00\nS\n0.38 0.12 0.88\nS\n0.12 0.88 0.38\nS\n0.88 0.38 0.12\nS\n0.62 0.62 0.62\nS\n0.38 0.38 0.38\nS\n0.12 0.62 0.88\nS\n0.88 0.12 0.62\nS\n0.62 0.88 0.12", + "slices": "Fe Fe Fe Fe S S S S S S S S 0 6 - o o 0 10 - o o 0 7 - o o 0 8 o o o 0 5 o o o 0 9 o o o 1 4 o o - 1 8 o o o 1 9 o o - 1 6 o o o 1 7 o o - 1 11 o o o 2 5 o - o 2 8 o o o 2 4 o o o 2 11 o - o 2 7 o - o 2 10 o o o 3 11 - - o 3 10 - o - 3 6 - o o 3 9 o - - 3 5 o - o 3 4 o o - 4 11 o - + 5 10 - + o 6 9 + o - 7 8 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Ag@@]123[Ag@@]45[Ag@]61[Ag]178[Ag@@]94[Ag]4%105[Ag]5%113[Ag@@]32[Ag]261[Ag]163[Ag@@]45[Ag]896[Pd]7%10%1121\nAg (1b) [Ag]1234[Ag]567[Pd@@]83[Ag]39%10[Pd@@]%112[Ag@]21[Ag@@]16[Pd@@]67[Ag]78%10[Ag]8453[Ag]39%11[Pd@@]21[Ag]6783\nAg (2d) [Pd]1234[Ag]567[Ag@]82[Ag]29%10[Ag@]%111[Ag@@]13[Pd]3%126[Ag]6452[Pd]28%10[Ag@@]73[Ag]362[Pd@]9%11[Ag@@]1%123", + "composition": "Ag3Pd", + "cif_symmetrized": "data_Ag3Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 8.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ag3Pd\n_chemical_formula_sum 'Ag6 Pd2'\n_cell_volume 138.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.0 0.5 0.25 1.0\n Ag Ag1 2 0.0 0.0 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.02\n_cell_angle_alpha 131.6\n_cell_angle_beta 131.6\n_cell_angle_gamma 70.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3Pd\n_chemical_formula_sum 'Ag3 Pd1'\n_cell_volume 69.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.75 0.25 0.5 1.0\n Ag Ag1 1 0.25 0.75 0.5 1.0\n Ag Ag2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.9\nAg 1 2.9 2 60\nPd 1 2.9 2 60 3 -109", + "mbid": "mb-log-kvrh-07553", + "atom_sequences": "Ag Ag Ag Pd", + "atom_sequences_plusplus": "Ag Ag Ag Pd 5.02 5.02 5.02 131 131 70", + "crystal_text_llm": "5.0 5.0 5.0\n131 131 70\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", + "slices": "Ag Ag Ag Pd 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nNa (1c) [O][Na].[O][Na].[O][Na].[O].[O].[O]\nO (2i) [Cu]O[Cu].[Na][Na].[Na]", + "composition": "CuNaO2", + "cif_symmetrized": "data_NaCuO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.6\n_cell_length_b 2.78\n_cell_length_c 6.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NaCuO2\n_chemical_formula_sum 'Na2 Cu2 O4'\n_cell_volume 96.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.08 0.5 0.23 1.0\n", + "cif_p1": "data_NaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.78\n_cell_length_b 3.58\n_cell_length_c 5.46\n_cell_angle_alpha 86.22\n_cell_angle_beta 75.27\n_cell_angle_gamma 67.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCuO2\n_chemical_formula_sum 'Na1 Cu1 O2'\n_cell_volume 48.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.5 0.5 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O0 1 0.35 0.07 0.23 1.0\n O O1 1 0.65 0.93 0.77 1.0\n", + "zmatrix": "Na\nCu 1 4.1\nO 2 1.9 1 16\nO 1 2.4 3 180 2 32", + "mbid": "mb-log-kvrh-07555", + "atom_sequences": "Na Cu O O", + "atom_sequences_plusplus": "Na Cu O O 2.78 3.58 5.46 86 75 67", + "crystal_text_llm": "2.8 3.6 5.5\n86 75 67\nNa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.35 0.07 0.23\nO\n0.65 0.93 0.77", + "slices": "Na Cu O O 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 0 0 + o o 1 3 - - - 1 3 o - - 1 2 - o o 1 2 o o o " + }, + { + "local_env": "C2\nDy (1a) [O][Dy]([O])([O])([O])([O])[O]\nDy (1a) [O][Dy]([O])([O])([O])([O])[O]\nO (1b) [Ge]O[Ge]\nO (2c) [Ge]O[Dy].[Dy]\nO (2c) [Ge]O[Dy].[Dy]\nO (2c) [Ge]O[Dy].[Dy]\nGe (2c) [O][Ge]([O])([O])[O]", + "composition": "Dy2Ge2O7", + "cif_symmetrized": "data_Dy2Ge2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 7.04\n_cell_length_b 9.22\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Dy2Ge2O7\n_chemical_formula_sum 'Dy4 Ge4 O14'\n_cell_volume 318.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.31 0.0 1.0\n Dy Dy1 2 0.0 0.7 0.0 1.0\n Ge Ge2 4 0.23 0.01 0.41 1.0\n O O3 4 0.1 0.5 0.28 1.0\n O O4 4 0.24 0.85 0.21 1.0\n O O5 4 0.24 0.16 0.21 1.0\n O O6 2 0.0 0.02 0.5 1.0\n", + "cif_p1": "data_Dy2Ge2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 5.8\n_cell_length_c 5.01\n_cell_angle_alpha 82.57\n_cell_angle_beta 97.43\n_cell_angle_gamma 74.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Ge2O7\n_chemical_formula_sum 'Dy2 Ge2 O7'\n_cell_volume 159.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.7 0.7 0.0 1.0\n Dy Dy1 1 0.31 0.31 0.0 1.0\n Ge Ge2 1 0.23 0.78 0.41 1.0\n Ge Ge3 1 0.78 0.23 0.59 1.0\n O O4 1 0.08 0.61 0.21 1.0\n O O5 1 0.41 0.92 0.21 1.0\n O O6 1 0.4 0.6 0.72 1.0\n O O7 1 0.02 0.02 0.5 1.0\n O O8 1 0.6 0.4 0.28 1.0\n O O9 1 0.92 0.41 0.79 1.0\n O O10 1 0.61 0.08 0.79 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nGe 1 3.6 2 60\nGe 1 3.6 2 61 3 73\nO 3 1.8 2 35 1 147\nO 3 1.8 1 34 5 -129\nO 3 1.8 4 47 5 124\nO 2 3.7 5 72 7 84\nO 4 1.8 2 29 1 11\nO 4 1.8 7 74 9 121\nO 4 1.8 7 74 10 118", + "mbid": "mb-log-kvrh-07557", + "atom_sequences": "Dy Dy Ge Ge O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Ge Ge O O O O O O O 5.8 5.8 5.01 82 97 74", + "crystal_text_llm": "5.8 5.8 5.0\n82 97 74\nDy\n0.70 0.70 0.00\nDy\n0.31 0.31 0.00\nGe\n0.23 0.78 0.41\nGe\n0.78 0.23 0.59\nO\n0.08 0.61 0.21\nO\n0.41 0.92 0.21\nO\n0.40 0.60 0.72\nO\n0.02 0.02 0.50\nO\n0.60 0.40 0.28\nO\n0.92 0.41 0.79\nO\n0.61 0.08 0.79", + "slices": "Dy Dy Ge Ge O O O O O O O 0 6 o o - 0 8 o o o 0 5 o o o 0 9 o o - 0 4 + o o 0 10 o + - 1 5 o - o 1 9 - o - 1 4 o o o 1 10 o o - 1 6 o o - 1 8 o o o 2 4 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 10 o o o 3 8 o o o 3 7 + o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2a) [Pr]1234[Pr]567[Pr]891[Pr]1%1045[Pr]45%11[Pr@@]%122[Pr@@]23[Pr@@]37[Pr@@]76[Pr@@]8([Pr@@]94%12)[Pr]%10%117[Pr]1523\nPr (2c) [Pr]1234[Pr]567[Pr]891[Pr]1%1045[Pr]45%11[Pr@@]%122[Pr@@]34[Pr@@]27[Pr@@]36[Pr@@]48[Pr@@]9%12[Pr]154[Pr]%10%1123", + "composition": "Pr4", + "cif_symmetrized": "data_Pr\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 145.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Pr Pr1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 145.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pr Pr1 1 0.0 0.0 0.5 1.0\n Pr Pr2 1 0.33 0.67 0.25 1.0\n Pr Pr3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 6.0\nPr 2 3.7 1 36\nPr 2 3.7 3 119 1 145", + "mbid": "mb-log-kvrh-07558", + "atom_sequences": "Pr Pr Pr Pr", + "atom_sequences_plusplus": "Pr Pr Pr Pr 3.74 3.74 12.02 90 90 120", + "crystal_text_llm": "3.7 3.7 12.0\n90 90 119\nPr\n0.00 0.00 0.00\nPr\n0.00 0.00 0.50\nPr\n0.33 0.67 0.25\nPr\n0.67 0.33 0.75", + "slices": "Pr Pr Pr Pr 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "Pm-3m\nSm (1a) [Nd]1234[Nd@]56[Nd@]71[Nd]189[Sm]%10%11%124[Nd]4%133[Nd@]32[Nd@]25[Nd@@]61[Nd]19%12[Nd@]32[Nd]%11%131[Nd]78%104\nNd (3c) [Sm@@]123[Nd@]45[Nd@]63[Sm]378[Nd@]92[Nd@@]21[Sm@@]15[Nd]5%104[Nd]467[Sm]675[Nd]521[Nd]396[Nd]8%10475", + "composition": "Nd3Sm", + "cif_symmetrized": "data_Nd3Sm\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Nd3Sm\n_chemical_formula_sum 'Nd3 Sm1'\n_cell_volume 139.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.5 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nd3Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3Sm\n_chemical_formula_sum 'Nd3 Sm1'\n_cell_volume 139.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.5 0.5 1.0\n Nd Nd1 1 0.5 0.0 0.5 1.0\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Sm Sm3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nd\nNd 1 3.7\nNd 1 3.7 2 60\nSm 1 3.7 2 60 3 71", + "mbid": "mb-log-kvrh-07569", + "atom_sequences": "Nd Nd Nd Sm", + "atom_sequences_plusplus": "Nd Nd Nd Sm 5.19 5.19 5.19 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nNd\n0.00 0.50 0.50\nNd\n0.50 0.00 0.50\nNd\n0.50 0.50 0.00\nSm\n0.00 0.00 0.00", + "slices": "Nd Nd Nd Sm 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P-3m1\nFe (1a) [Si]12[Fe@@]34[Si]567[Fe@@]82[Si]29%10[Fe@]%111[Fe]1%12%134[Si]4%143[Fe@]36[Fe]6582[Fe]79%124[Si]2%111[Fe@@]%13%14[Si]3[Fe@]%1062\nFe (1b) [Fe]12345[Si]67[Fe]89%104[Si]42[Fe]2%11%123[Si]31[Fe]1%136[Fe]6%14%157[Fe]7582[Fe]2531[Si]1%12[Fe]94%11[Si]%106[Fe]%14721[Si]%13%155\nSi (2d) [Fe]1234[Fe]567[Fe@@]83[Fe]39%107[Si]7%1145[Fe@]46[Fe@@]51[Fe@]12[Fe]2675[Fe]83%111[Fe@]%106[Fe@@]942\nFe (2d) [Si]12[Fe@]34[Si]567[Fe@]82[Si]29%10[Fe@]%111[Si]1%123[Fe]345[Fe]47%10%12[Fe]2%111[Si@]34[Fe@@]689", + "composition": "Fe4Si2", + "cif_symmetrized": "data_Fe2Si\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Fe2Si\n_chemical_formula_sum 'Fe4 Si2'\n_cell_volume 64.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.33 0.67 0.68 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.0 0.0 0.5 1.0\n Si Si3 2 0.33 0.67 0.18 1.0\n", + "cif_p1": "data_Fe2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2Si\n_chemical_formula_sum 'Fe4 Si2'\n_cell_volume 64.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.33 0.67 0.68 1.0\n Fe Fe3 1 0.67 0.33 0.32 1.0\n Fe Fe4 1 0.0 0.0 0.5 1.0\n Fe Fe5 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.82 1.0\n Si Si1 1 0.33 0.67 0.18 1.0\n", + "zmatrix": "Fe\nFe 1 2.9\nFe 1 2.4 2 54\nFe 3 2.4 2 69 1 122\nSi 1 2.4 2 54 3 90\nSi 2 2.4 1 54 4 46", + "mbid": "mb-log-kvrh-07578", + "atom_sequences": "Fe Fe Fe Fe Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Si Si 3.93 3.93 4.84 90 90 120", + "crystal_text_llm": "3.9 3.9 4.8\n90 90 120\nFe\n0.33 0.67 0.68\nFe\n0.67 0.33 0.32\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nSi\n0.67 0.33 0.82\nSi\n0.33 0.67 0.18", + "slices": "Fe Fe Fe Fe Si Si 0 1 - o o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 3 o + + 0 3 o o + 0 3 + + + 0 5 o o o 0 5 o o + 1 3 o o o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 + o o 1 2 + + o 1 5 o o o 1 5 o - o 1 5 + o o 1 4 o o - 1 4 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o o + 3 5 - - o 3 5 o - o 3 5 o o o 3 4 - o - 3 4 - - - 3 4 o o - 4 5 o o + 4 5 o - + 4 5 + o + " + }, + { + "local_env": "Pnma\nCo (4b) [O][Co]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Co]O[Co]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) O1[Co]2[Dy]3[Co]41[Dy]2[Dy]34", + "composition": "Co4Dy4O12", + "cif_symmetrized": "data_DyCoO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.7\n_cell_length_b 7.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyCoO3\n_chemical_formula_sum 'Dy4 Co4 O12'\n_cell_volume 219.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.08 0.25 0.98 1.0\n Co Co1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.55 0.2 1.0\n O O3 4 0.03 0.75 0.61 1.0\n", + "cif_p1": "data_DyCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.7\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoO3\n_chemical_formula_sum 'Dy4 Co4 O12'\n_cell_volume 219.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.52 0.58 0.25 1.0\n Dy Dy1 1 0.98 0.08 0.25 1.0\n Dy Dy2 1 0.48 0.42 0.75 1.0\n Dy Dy3 1 0.02 0.92 0.75 1.0\n Co Co4 1 0.0 0.5 0.0 1.0\n Co Co5 1 0.5 0.0 0.5 1.0\n Co Co6 1 0.0 0.5 0.5 1.0\n Co Co7 1 0.5 0.0 0.0 1.0\n O O8 1 0.39 0.97 0.25 1.0\n O O9 1 0.11 0.47 0.25 1.0\n O O10 1 0.61 0.03 0.75 1.0\n O O11 1 0.89 0.53 0.75 1.0\n O O12 1 0.8 0.81 0.05 1.0\n O O13 1 0.7 0.31 0.45 1.0\n O O14 1 0.2 0.19 0.55 1.0\n O O15 1 0.3 0.69 0.95 1.0\n O O16 1 0.2 0.19 0.95 1.0\n O O17 1 0.3 0.69 0.55 1.0\n O O18 1 0.8 0.81 0.45 1.0\n O O19 1 0.7 0.31 0.05 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nDy 1 3.8 2 81\nDy 3 3.7 1 81 2 -180\nCo 1 3.3 2 115 4 -115\nCo 3 3.0 2 38 1 106\nCo 4 3.0 3 54 1 54\nCo 2 3.1 6 72 1 -72\nO 1 2.3 7 83 5 86\nO 7 1.9 5 18 1 -27\nO 6 1.9 3 50 2 100\nO 3 2.3 11 89 6 -108\nO 1 2.4 9 70 10 141\nO 6 2.1 1 32 2 58\nO 6 1.9 7 18 3 88\nO 3 2.3 4 40 12 79\nO 3 2.4 11 70 16 -35\nO 7 1.9 3 47 4 55\nO 1 2.4 9 70 12 -25\nO 8 2.1 1 32 2 -58", + "mbid": "mb-log-kvrh-07600", + "atom_sequences": "Dy Dy Dy Dy Co Co Co Co O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Co Co Co Co O O O O O O O O O O O O 5.23 5.7 7.35 90 90 90", + "crystal_text_llm": "5.2 5.7 7.4\n90 90 90\nDy\n0.52 0.58 0.25\nDy\n0.98 0.08 0.25\nDy\n0.48 0.42 0.75\nDy\n0.02 0.92 0.75\nCo\n0.00 0.50 0.00\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nCo\n0.50 0.00 0.00\nO\n0.39 0.97 0.25\nO\n0.11 0.47 0.25\nO\n0.61 0.03 0.75\nO\n0.89 0.53 0.75\nO\n0.80 0.81 0.05\nO\n0.70 0.31 0.45\nO\n0.20 0.19 0.55\nO\n0.30 0.69 0.95\nO\n0.20 0.19 0.95\nO\n0.30 0.69 0.55\nO\n0.80 0.81 0.45\nO\n0.70 0.31 0.05", + "slices": "Dy Dy Dy Dy Co Co Co Co O O O O O O O O O O O O 0 9 o o o 0 15 o o - 0 17 o o o 0 8 o o o 0 19 o o o 0 13 o o o 0 12 o o o 0 18 o o o 1 12 o - o 1 18 o - o 1 19 o o o 1 13 o o o 1 8 + - o 1 16 + o - 1 14 + o o 1 9 + o o 2 14 o o o 2 16 o o o 2 17 o o o 2 15 o o o 2 13 o o o 2 19 o o + 2 10 o o o 2 11 o o o 3 18 - o o 3 12 - o + 3 11 - o o 3 10 - + o 3 17 o o o 3 15 o o o 3 14 o + o 3 16 o + o 4 19 - o o 4 11 - o - 4 12 - o o 4 16 o o - 4 9 o o o 4 15 o o - 5 8 o - o 5 17 o - o 5 14 o o o 5 18 o - o 5 13 o o o 5 10 o o o 6 13 - o o 6 18 - o o 6 11 - o o 6 9 o o o 6 14 o o o 6 17 o o o 7 15 o - - 7 8 o - o 7 16 o o - 7 12 o - o 7 10 o o - 7 19 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [C][Y]([Rh]1[Rh][Rh][Rh]1)([Rh]1[Rh][Rh][Rh]1)([C])([C])[C]\nC (1b) [B][C][B]\nRh (2d) [Rh]1B2[Rh]3[Rh]4562B1[Rh]4B6[Rh]B35\nB (2e) [B][C]", + "composition": "CB2Rh2Y", + "cif_symmetrized": "data_YB2Rh2C\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 10.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YB2Rh2C\n_chemical_formula_sum 'Y2 B4 Rh4 C2'\n_cell_volume 149.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.0 0.36 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n C C3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YB2Rh2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 5.83\n_cell_angle_alpha 109.05\n_cell_angle_beta 109.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB2Rh2C\n_chemical_formula_sum 'Y1 B2 Rh2 C1'\n_cell_volume 74.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.0 0.0 0.0 1.0\n B B0 1 0.36 0.36 0.71 1.0\n B B1 1 0.64 0.64 0.29 1.0\n Rh Rh4 1 0.75 0.25 0.5 1.0\n Rh Rh5 1 0.25 0.75 0.5 1.0\n C C2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Y\nB 1 3.7\nB 1 3.1 2 61\nRh 3 2.2 2 38 1 -90\nRh 2 2.2 3 38 4 180\nC 3 1.5 1 61 4 140", + "mbid": "mb-log-kvrh-07608", + "atom_sequences": "Y B B Rh Rh C", + "atom_sequences_plusplus": "Y B B Rh Rh C 3.81 3.81 5.83 109 109 90", + "crystal_text_llm": "3.8 3.8 5.8\n109 109 90\nY\n0.00 0.00 0.00\nB\n0.36 0.36 0.71\nB\n0.64 0.64 0.29\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50\nC\n0.50 0.50 0.00", + "slices": "Y B B Rh Rh C 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 1 5 o o + 1 3 o o o 1 3 - o o 1 4 o o o 1 4 o - o 2 5 o o o 2 3 o + o 2 3 o o o 2 4 + o o 2 4 o o o " + }, + { + "local_env": "Cmcm\nZr (2c) [Sb][Zr]12([Sb])[Sb]3[Zr][Zr]3[Sb]3[Zr@]42[Sb]1[Zr]34\nSb (2c) [Zr]12[Zr]3[Zr@@]41[Zr]1[Zr@]52[Zr@]23[Zr@]41[Sb]52\nSb (4f) [Sb]1[Zr]2[Sb][Zr@@]34[Zr]561[Sb]3[Zr@]12[Zr@@]26[Sb]5[Zr@@]412\nZr (4f) [Sb]1[Zr]2[Zr]3[Sb][Zr]4561[Sb]2[Zr@]([Sb]4)([Sb]5)[Sb]36.[Sb]", + "composition": "Sb6Zr6", + "cif_symmetrized": "data_ZrSb\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.82\n_cell_length_b 10.55\n_cell_length_c 14.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrSb\n_chemical_formula_sum 'Zr12 Sb12'\n_cell_volume 572.16\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.0 0.07 0.61 1.0\n Zr Zr1 4 0.0 0.38 0.75 1.0\n Sb Sb2 8 0.0 0.36 0.55 1.0\n Sb Sb3 4 0.0 0.33 0.25 1.0\n", + "cif_p1": "data_ZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.61\n_cell_length_c 14.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSb\n_chemical_formula_sum 'Zr6 Sb6'\n_cell_volume 286.08\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.38 0.76 0.75 1.0\n Zr Zr1 1 0.62 0.24 0.25 1.0\n Zr Zr2 1 0.07 0.14 0.89 1.0\n Zr Zr3 1 0.93 0.86 0.11 1.0\n Zr Zr4 1 0.93 0.86 0.39 1.0\n Zr Zr5 1 0.07 0.14 0.61 1.0\n Sb Sb6 1 0.67 0.34 0.75 1.0\n Sb Sb7 1 0.33 0.66 0.25 1.0\n Sb Sb8 1 0.64 0.29 0.45 1.0\n Sb Sb9 1 0.36 0.71 0.55 1.0\n Sb Sb10 1 0.36 0.71 0.95 1.0\n Sb Sb11 1 0.64 0.29 0.05 1.0\n", + "zmatrix": "Zr\nZr 1 7.9\nZr 1 3.8 2 100\nZr 2 3.8 1 100 3 180\nZr 2 3.8 4 63 1 -14\nZr 1 3.8 3 63 5 25\nSb 1 2.9 3 50 6 -58\nSb 2 2.9 5 50 4 -58\nSb 2 2.9 6 23 5 52\nSb 1 2.9 5 23 6 -52\nSb 1 2.9 3 53 7 -122\nSb 2 2.9 4 53 8 122", + "mbid": "mb-log-kvrh-07610", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb 3.82 5.61 14.21 90 90 109", + "crystal_text_llm": "3.8 5.6 14.2\n90 90 109\nZr\n0.38 0.76 0.75\nZr\n0.62 0.24 0.25\nZr\n0.07 0.14 0.89\nZr\n0.93 0.86 0.11\nZr\n0.93 0.86 0.39\nZr\n0.07 0.14 0.61\nSb\n0.67 0.34 0.75\nSb\n0.33 0.66 0.25\nSb\n0.64 0.29 0.45\nSb\n0.36 0.71 0.55\nSb\n0.36 0.71 0.95\nSb\n0.64 0.29 0.05", + "slices": "Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb 0 6 - o o 0 6 o o o 0 6 o + o 0 5 o + o 0 5 + + o 0 2 o + o 0 2 + + o 0 9 o o o 0 10 o o o 1 3 - - o 1 3 o - o 1 4 - - o 1 4 o - o 1 7 o o o 1 7 o - o 1 7 + o o 1 11 o o o 1 8 o o o 2 3 - - + 2 10 - - o 2 10 o o o 2 10 o - o 2 6 - o o 2 6 o o o 2 11 - o + 2 11 o o + 3 10 o o - 3 10 + o - 3 7 o o o 3 7 + o o 3 11 o + o 3 11 o o o 3 11 + + o 4 7 o o o 4 7 + o o 4 9 o o o 4 9 + o o 4 8 o + o 4 8 o o o 4 8 + + o 4 5 + + o 5 9 - - o 5 9 o o o 5 9 o - o 5 8 - o o 5 8 o o o 5 6 - o o 5 6 o o o 8 9 o - o 8 9 o o o 8 9 + o o 10 11 - o + 10 11 o o + 10 11 o + + " + }, + { + "local_env": "P-6m2\nK (1a) [As]1=[Zn][As]=[Zn][As]=[Zn]1.[K][As]1[Zn][As]([K])[Zn]([As]([Zn]1[K])[K])([K])[K].[K]\nZn (1d) [As][Zn]([As])[As]\nAs (1f) [Zn][As]([Zn])[Zn]", + "composition": "AsKZn", + "cif_symmetrized": "data_KZnAs\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K1 Zn1 As1'\n_cell_volume 82.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.33 0.67 0.5 1.0\n As As2 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_KZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K1 Zn1 As1'\n_cell_volume 82.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.33 0.67 0.5 1.0\n As As2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "K\nZn 1 3.6\nAs 2 2.5 1 70", + "mbid": "mb-log-kvrh-07618", + "atom_sequences": "K Zn As", + "atom_sequences_plusplus": "K Zn As 4.26 4.26 5.26 90 90 120", + "crystal_text_llm": "4.3 4.3 5.3\n90 90 119\nK\n0.00 0.00 0.00\nZn\n0.33 0.67 0.50\nAs\n0.67 0.33 0.50", + "slices": "K Zn As 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "R-3m\nSm (1a) [Sm]1234[Sm]567[Sm]891[Sm]1%1045[Sm]45%11[Sm@@]%122[Sm@]23[Sm@@]37[Sm@]76[Sm@@]8([Sm@@]94%12)[Sm]%10%117[Sm]1523\nSm (2c) [Sm]1234[Sm]567[Sm]891[Sm]1%1045[Sm]45%11[Sm@@]%122[Sm@]34[Sm@@]27[Sm@@]36[Sm@]48[Sm@]9%12[Sm]154[Sm]%10%1123", + "composition": "Sm3", + "cif_symmetrized": "data_Sm\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 26.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm9\n_cell_volume 306.31\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 6 0.0 0.0 0.22 1.0\n Sm Sm1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.05\n_cell_length_b 9.05\n_cell_length_c 9.05\n_cell_angle_alpha 23.34\n_cell_angle_beta 23.34\n_cell_angle_gamma 23.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm\n_chemical_formula_sum Sm3\n_cell_volume 102.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Sm Sm1 1 0.22 0.22 0.22 1.0\n Sm Sm2 1 0.78 0.78 0.78 1.0\n", + "zmatrix": "Sm\nSm 1 5.9\nSm 2 14.7 1 180", + "mbid": "mb-log-kvrh-07620", + "atom_sequences": "Sm Sm Sm", + "atom_sequences_plusplus": "Sm Sm Sm 9.05 9.05 9.05 23 23 23", + "crystal_text_llm": "9.0 9.0 9.0\n23 23 23\nSm\n0.00 0.00 0.00\nSm\n0.22 0.22 0.22\nSm\n0.78 0.78 0.78", + "slices": "Sm Sm Sm 0 1 o - o 0 1 - o o 0 1 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 - - o 1 2 - o - 1 2 o - - 1 1 o + - 1 1 + - o 1 1 + o - 2 2 o + - 2 2 + - o 2 2 + o - " + }, + { + "local_env": "I4/mmm\nNa (1a) [Na][Pd]123[Pd@]45[Pd@]63[Pd@]37[Pd@@]82[Pd@@]21[Pd@@]15[Pd@]54[Pd@]67[Pd@@]45[Pd@@]21[Pd@]384\nPd (1b) [Na][Pd]([Pd]1[Pd][Pd][Pd]1)([Pd]1[Pd][Pd][Pd]1)([Na])([Na])[Na]\nPd (2d) [Na][Pd]1[Pd]2[Pd]([Na])[Pd]3[Pd]452[Pd]1[Pd]([Pd]4[Pd]35[Na])[Na]", + "composition": "NaPd3", + "cif_symmetrized": "data_NaPd3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 8.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural NaPd3\n_chemical_formula_sum 'Na2 Pd6'\n_cell_volume 130.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.25 1.0\n Pd Pd2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 4.95\n_cell_angle_alpha 132.18\n_cell_angle_beta 132.18\n_cell_angle_gamma 69.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPd3\n_chemical_formula_sum 'Na1 Pd3'\n_cell_volume 65.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.75 0.25 0.5 1.0\n Pd Pd2 1 0.25 0.75 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Na\nPd 1 2.9\nPd 2 2.8 1 60\nPd 2 2.9 3 60 1 110", + "mbid": "mb-log-kvrh-07623", + "atom_sequences": "Na Pd Pd Pd", + "atom_sequences_plusplus": "Na Pd Pd Pd 4.95 4.95 4.95 132 132 69", + "crystal_text_llm": "5.0 5.0 5.0\n132 132 69\nNa\n0.00 0.00 0.00\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50\nPd\n0.50 0.50 0.00", + "slices": "Na Pd Pd Pd 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "Pmn2_1\nO (2a) [H].[Dy]O[Dy].[Dy]\nH (2a) [OH]\nO (2a) [OH]\nDy (2a) [O][Dy]([O])([O])([O])([O])[O]", + "composition": "Dy2H2O4", + "cif_symmetrized": "data_DyHO2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.51\n_cell_length_b 4.88\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural DyHO2\n_chemical_formula_sum 'Dy2 H2 O4'\n_cell_volume 94.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.72 0.98 1.0\n H H1 2 0.0 0.81 0.46 1.0\n O O2 2 0.0 0.52 0.62 1.0\n O O3 2 0.0 0.98 0.36 1.0\n", + "cif_p1": "data_DyHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 4.88\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyHO2\n_chemical_formula_sum 'Dy2 H2 O4'\n_cell_volume 94.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.02 0.28 0.0 1.0\n Dy Dy1 1 0.52 0.72 0.5 1.0\n H H2 1 0.04 0.81 0.5 1.0\n H H3 1 0.54 0.19 0.0 1.0\n O O4 1 0.14 0.98 0.5 1.0\n O O5 1 0.38 0.48 0.0 1.0\n O O6 1 0.64 0.02 0.0 1.0\n O O7 1 0.88 0.52 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 3.9\nH 2 2.7 1 53\nH 1 2.9 2 52 3 180\nO 3 1.0 2 64 1 -146\nO 4 1.7 1 50 2 -35\nO 4 1.0 6 177 1 180\nO 2 2.2 4 66 7 24", + "mbid": "mb-log-kvrh-07625", + "atom_sequences": "Dy Dy H H O O O O", + "atom_sequences_plusplus": "Dy Dy H H O O O O 5.5 4.88 3.51 90 90 90", + "crystal_text_llm": "5.5 4.9 3.5\n90 90 90\nDy\n0.02 0.28 0.00\nDy\n0.52 0.72 0.50\nH\n0.04 0.81 0.50\nH\n0.54 0.19 0.00\nO\n0.14 0.98 0.50\nO\n0.38 0.48 0.00\nO\n0.64 0.02 0.00\nO\n0.88 0.52 0.50", + "slices": "Dy Dy H H O O O O 0 6 - o o 0 3 - o o 0 7 - o - 0 7 - o o 0 4 o - - 0 4 o - o 0 5 o o o 1 5 o o o 1 5 o o + 1 4 o o o 1 2 o o o 1 7 o o o 1 6 o + o 1 6 o + + 2 4 o o o 2 7 - o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "Pbcm\nSi (4c) [Fe]12[Fe]345[Si]6782[Fe]291[Hf]1%10%11[Hf]%124([Si]3[Fe]89%11%12)[Fe]561[Si@]72%10\nFe (4c) [Fe]12[Si]3[Hf@@]42[Si]2[Fe]5673[Si]1[Hf@]12[Si]6[Fe@@]71[Si]45\nSi (4d) [Fe]1234[Fe]567[Si]89%102[Hf]235[Fe]359[Hf@@]91[Hf]146[Hf@]47[Fe]8391[Fe]%10254\nFe (4d) [Si@@]123[Hf@]45[Hf]673[Hf@]31[Si@@]18[Fe]9%10%112[Si@@]41[Hf]18%11[Si]569[Si]73%101\nHf (4d) [Si]1234[Fe]567[Fe]893[Si]3%10%115[Hf]5%12%132[Si]2%14%15%16[Fe]%17%18%19%12[Si@@]%128[Fe@]81[Fe]1%204[Si@]46[Hf]6%2173[Fe]3514[Si@]1%20[Si@@]%178[Fe]%132%181[Si]%16%213[Fe]%11%156[Hf]9%10%14%19%12", + "composition": "Fe8Hf4Si8", + "cif_symmetrized": "data_Hf(FeSi)2\n_symmetry_space_group_name_H-M Pbcm\n_cell_length_a 7.43\n_cell_length_b 7.03\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 57\n_chemical_formula_structural Hf(FeSi)2\n_chemical_formula_sum 'Hf4 Fe8 Si8'\n_cell_volume 262.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y+1/2, -z'\n 6 '-x, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.25 0.59 0.25 1.0\n Fe Fe1 4 0.11 0.52 0.75 1.0\n Fe Fe2 4 0.39 0.25 0.0 1.0\n Si Si3 4 0.06 0.25 0.0 1.0\n Si Si4 4 0.41 0.55 0.75 1.0\n", + "cif_p1": "data_Hf(FeSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 7.03\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(FeSi)2\n_chemical_formula_sum 'Hf4 Fe8 Si8'\n_cell_volume 262.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.91 0.75 1.0\n Hf Hf1 1 0.25 0.09 0.25 1.0\n Hf Hf2 1 0.75 0.41 0.25 1.0\n Hf Hf3 1 0.25 0.59 0.75 1.0\n Fe Fe4 1 0.75 0.52 0.89 1.0\n Fe Fe5 1 0.25 0.48 0.11 1.0\n Fe Fe6 1 0.75 0.02 0.11 1.0\n Fe Fe7 1 0.25 0.98 0.89 1.0\n Fe Fe8 1 0.0 0.75 0.39 1.0\n Fe Fe9 1 0.5 0.25 0.61 1.0\n Fe Fe10 1 0.0 0.25 0.61 1.0\n Fe Fe11 1 0.5 0.75 0.39 1.0\n Si Si12 1 0.75 0.55 0.59 1.0\n Si Si13 1 0.25 0.45 0.41 1.0\n Si Si14 1 0.75 0.05 0.41 1.0\n Si Si15 1 0.25 0.95 0.59 1.0\n Si Si16 1 0.0 0.75 0.06 1.0\n Si Si17 1 0.5 0.25 0.94 1.0\n Si Si18 1 0.0 0.25 0.94 1.0\n Si Si19 1 0.5 0.75 0.06 1.0\n", + "zmatrix": "Hf\nHf 1 7.3\nHf 2 3.3 1 39\nHf 1 3.3 3 63 2 0\nFe 4 2.8 1 56 3 82\nFe 3 2.8 2 56 4 -82\nFe 2 2.8 3 56 6 126\nFe 1 2.8 4 56 5 -126\nFe 6 3.1 4 40 8 -40\nFe 4 2.9 5 65 3 43\nFe 10 2.5 4 65 2 -45\nFe 9 2.5 3 35 6 -140\nSi 5 2.3 12 25 10 61\nSi 6 2.3 11 25 10 -48\nSi 7 2.3 10 25 3 122\nSi 8 2.3 9 25 12 48\nSi 6 2.3 9 53 12 -114\nSi 5 2.3 10 53 4 93\nSi 11 2.5 18 45 4 -93\nSi 6 2.3 12 53 17 67", + "mbid": "mb-log-kvrh-07630", + "atom_sequences": "Hf Hf Hf Hf Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Hf Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 5.02 7.03 7.43 90 90 90", + "crystal_text_llm": "5.0 7.0 7.4\n90 90 90\nHf\n0.75 0.91 0.75\nHf\n0.25 0.09 0.25\nHf\n0.75 0.41 0.25\nHf\n0.25 0.59 0.75\nFe\n0.75 0.52 0.89\nFe\n0.25 0.48 0.11\nFe\n0.75 0.02 0.11\nFe\n0.25 0.98 0.89\nFe\n0.00 0.75 0.39\nFe\n0.50 0.25 0.61\nFe\n0.00 0.25 0.61\nFe\n0.50 0.75 0.39\nSi\n0.75 0.55 0.59\nSi\n0.25 0.45 0.41\nSi\n0.75 0.05 0.41\nSi\n0.25 0.95 0.59\nSi\n0.00 0.75 0.06\nSi\n0.50 0.25 0.94\nSi\n0.00 0.25 0.94\nSi\n0.50 0.75 0.06", + "slices": "Hf Hf Hf Hf Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 0 11 o o o 0 19 o o + 0 3 o o o 0 3 + o o 0 9 o + o 0 15 o o o 0 15 + o o 0 17 o + o 0 7 o o o 0 7 + o o 0 12 o o o 0 8 + o o 0 16 + o + 0 4 o o o 0 14 o + o 0 10 + + o 0 6 o + + 0 18 + + o 1 6 - o o 1 6 o o o 1 16 o - o 1 14 - o o 1 14 o o o 1 8 o - o 1 18 o o - 1 10 o o o 1 2 - o o 1 2 o o o 1 19 o - o 1 7 o - - 1 15 o - o 1 11 o - o 1 5 o o o 1 17 o o - 1 13 o o o 1 9 o o o 2 17 o o - 2 9 o o o 2 19 o o o 2 5 o o o 2 5 + o o 2 13 o o o 2 13 + o o 2 11 o o o 2 6 o o o 2 18 + o - 2 14 o o o 2 10 + o o 2 16 + o o 2 4 o o - 2 12 o o o 2 8 + o o 3 12 - o o 3 12 o o o 3 10 o o o 3 18 o o o 3 4 - o o 3 4 o o o 3 8 o o o 3 16 o o + 3 13 o o o 3 9 o o o 3 5 o o + 3 17 o o o 3 15 o o o 3 11 o o o 3 19 o o + 3 7 o o o 4 17 o o o 4 19 o o + 4 18 + o o 4 12 o o o 4 16 + o + 5 18 o o - 5 16 o o o 5 17 o o - 5 13 o o o 5 19 o o o 6 19 o - o 6 17 o o - 6 16 + - o 6 18 + o - 6 14 o o o 7 16 o o + 7 18 o + o 7 15 o o o 7 19 o o + 7 17 o + o 8 12 - o o 8 14 - + o 8 11 - o o 8 11 o o o 8 13 o o o 8 16 o o o 8 15 o o o 9 15 o - o 9 13 o o o 9 10 o o o 9 10 + o o 9 14 o o o 9 12 o o o 9 17 o o o 10 14 - o o 10 12 - o o 10 15 o - o 10 13 o o o 10 18 o o o 11 13 o o o 11 15 o o o 11 12 o o o 11 19 o o o 11 14 o + o 12 13 o o o 12 13 + o o 14 15 o - o 14 15 + - o 16 19 - o o 16 19 o o o 17 18 o o o 17 18 + o o " + }, + { + "local_env": "Pnma\nO (4c) [Mn]O[Mn].[Mn]\nO (4c) [Mn]O[Mn].[Mn]\nMn (4c) [O][Mn]([O])([O])([O])([O])[O]", + "composition": "Mn4O8", + "cif_symmetrized": "data_MnO2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.4\n_cell_length_b 2.93\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MnO2\n_chemical_formula_sum 'Mn4 O8'\n_cell_volume 128.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.14 0.75 0.54 1.0\n O O1 4 0.03 0.25 0.71 1.0\n O O2 4 0.22 0.25 0.34 1.0\n", + "cif_p1": "data_MnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 4.65\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnO2\n_chemical_formula_sum 'Mn4 O8'\n_cell_volume 128.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.25 0.46 0.64 1.0\n Mn Mn9 1 0.75 0.54 0.36 1.0\n Mn Mn10 1 0.75 0.96 0.86 1.0\n Mn Mn11 1 0.25 0.04 0.14 1.0\n O O0 1 0.25 0.16 0.78 1.0\n O O1 1 0.75 0.84 0.22 1.0\n O O2 1 0.75 0.66 0.72 1.0\n O O3 1 0.25 0.34 0.28 1.0\n O O4 1 0.25 0.79 0.97 1.0\n O O5 1 0.75 0.21 0.03 1.0\n O O6 1 0.25 0.71 0.47 1.0\n O O7 1 0.75 0.29 0.53 1.0\n", + "zmatrix": "Mn\nMn 1 3.0\nMn 1 3.5 2 104\nMn 2 3.5 1 104 3 -180\nO 1 1.9 3 94 2 135\nO 2 1.9 4 94 1 -135\nO 1 1.9 3 25 5 -88\nO 2 1.9 4 25 6 88\nO 3 1.9 7 92 5 -12\nO 4 1.9 8 92 6 12\nO 1 1.9 2 41 8 -80\nO 2 1.9 1 41 7 80", + "mbid": "mb-log-kvrh-07635", + "atom_sequences": "Mn Mn Mn Mn O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn O O O O O O O O 2.93 4.65 9.4 90 90 90", + "crystal_text_llm": "2.9 4.6 9.4\n90 90 90\nMn\n0.25 0.46 0.64\nMn\n0.75 0.54 0.36\nMn\n0.75 0.96 0.86\nMn\n0.25 0.04 0.14\nO\n0.25 0.16 0.78\nO\n0.75 0.84 0.22\nO\n0.75 0.66 0.72\nO\n0.25 0.34 0.28\nO\n0.25 0.79 0.97\nO\n0.75 0.21 0.03\nO\n0.25 0.71 0.47\nO\n0.75 0.29 0.53", + "slices": "Mn Mn Mn Mn O O O O O O O O 0 11 - o o 0 11 o o o 0 6 - o o 0 6 o o o 0 4 o o o 0 10 o o o 1 7 o o o 1 7 + o o 1 10 o o o 1 10 + o o 1 11 o o o 1 5 o o o 2 8 o o o 2 8 + o o 2 4 o + o 2 4 + + o 2 6 o o o 2 9 o + + 3 5 - - o 3 5 o - o 3 9 - o o 3 9 o o o 3 8 o - - 3 7 o o o " + }, + { + "local_env": "Pnma\nS (4c) [As]S([Ag])([Ag])[Ag]\nAg (4c) [S][Ag]([As])([S])[S]\nAs (4c) [S][As]([As])[As].[Ag]", + "composition": "Ag4As4S4", + "cif_symmetrized": "data_AgAsS\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 12.12\n_cell_length_b 3.97\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural AgAsS\n_chemical_formula_sum 'Ag4 As4 S4'\n_cell_volume 292.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.17 0.75 0.07 1.0\n As As1 4 0.01 0.75 0.36 1.0\n S S2 4 0.16 0.25 0.8 1.0\n", + "cif_p1": "data_AgAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.12\n_cell_length_b 6.08\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAsS\n_chemical_formula_sum 'Ag4 As4 S4'\n_cell_volume 292.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.83 0.07 0.25 1.0\n Ag Ag1 1 0.33 0.43 0.25 1.0\n Ag Ag2 1 0.67 0.57 0.75 1.0\n Ag Ag3 1 0.17 0.93 0.75 1.0\n As As4 1 0.49 0.14 0.25 1.0\n As As5 1 0.99 0.36 0.25 1.0\n As As6 1 0.01 0.64 0.75 1.0\n As As7 1 0.51 0.86 0.75 1.0\n S S8 1 0.16 0.2 0.25 1.0\n S S9 1 0.66 0.3 0.25 1.0\n S S10 1 0.34 0.7 0.75 1.0\n S S11 1 0.84 0.8 0.75 1.0\n", + "zmatrix": "Ag\nAg 1 6.5\nAg 1 4.1 2 45\nAg 2 4.1 3 95 1 -180\nAs 2 2.6 3 59 1 18\nAs 1 2.6 3 81 5 154\nAs 4 2.6 2 81 5 -111\nAs 3 2.6 2 59 4 -18\nS 2 2.6 7 56 5 61\nS 5 2.3 1 32 3 35\nS 8 2.3 4 32 2 -35\nS 3 2.6 6 56 8 -61", + "mbid": "mb-log-kvrh-07639", + "atom_sequences": "Ag Ag Ag Ag As As As As S S S S", + "atom_sequences_plusplus": "Ag Ag Ag Ag As As As As S S S S 12.12 6.08 3.97 90 90 90", + "crystal_text_llm": "12.1 6.1 4.0\n90 90 90\nAg\n0.83 0.07 0.25\nAg\n0.33 0.43 0.25\nAg\n0.67 0.57 0.75\nAg\n0.17 0.93 0.75\nAs\n0.49 0.14 0.25\nAs\n0.99 0.36 0.25\nAs\n0.01 0.64 0.75\nAs\n0.51 0.86 0.75\nS\n0.16 0.20 0.25\nS\n0.66 0.30 0.25\nS\n0.34 0.70 0.75\nS\n0.84 0.80 0.75", + "slices": "Ag Ag Ag Ag As As As As S S S S 0 9 o o o 0 11 o - - 0 11 o - o 0 5 o o o 1 8 o o o 1 4 o o o 1 10 o o - 1 10 o o o 2 9 o o o 2 9 o o + 2 7 o o o 2 11 o o o 3 6 o o o 3 8 o + o 3 8 o + + 3 10 o o o 4 7 o - - 4 7 o - o 4 9 o o o 5 8 + o o 5 6 + o - 5 6 + o o 6 11 - o o 7 10 o o o " + }, + { + "local_env": "R-3m\nF (1a) [Ba]1[Ba][Ba]1.F[Ba][Ba][Ba]\nN (1b) [Ba][Ba][N]1([Ba])[Ba][Ba][Ba]1\nBa (2c) [N][Ba][N].[N].[F].[F].[F]", + "composition": "Ba2FN", + "cif_symmetrized": "data_Ba2NF\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 20.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Ba2NF\n_chemical_formula_sum 'Ba6 N3 F3'\n_cell_volume 287.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 6 0.0 0.0 0.24 1.0\n N N1 3 -0.0 -0.0 0.5 1.0\n F F2 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba2NF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.17\n_cell_angle_alpha 73.63\n_cell_angle_beta 73.63\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NF\n_chemical_formula_sum 'Ba2 N1 F1'\n_cell_volume 95.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.76 0.76 0.72 1.0\n Ba Ba1 1 0.24 0.24 0.28 1.0\n N N2 1 0.5 0.5 0.5 1.0\n F F3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 5.6\nN 1 2.8 2 0\nF 2 3.0 3 175 1 67", + "mbid": "mb-log-kvrh-07649", + "atom_sequences": "Ba Ba N F", + "atom_sequences_plusplus": "Ba Ba N F 4.04 4.04 7.17 73 73 60", + "crystal_text_llm": "4.0 4.0 7.2\n73 73 59\nBa\n0.76 0.76 0.72\nBa\n0.24 0.24 0.28\nN\n0.50 0.50 0.50\nF\n0.00 0.00 0.00", + "slices": "Ba Ba N F 0 2 o o o 0 2 + o o 0 2 o + o 0 3 + o + 0 3 o + + 0 3 + + + 1 3 o o o 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Cmcm\nY (2c) [Al@]123[Y@]45[Y@@]63[Y]378[Y@@]92[Y@@]21[Y]1%105[Al@@]54[Al@]4%10[Al@@]21[Y]1254[Al@]39[Al@@]82[Al@@]671\nAl (2c) [Y]123[Y]456[Y]783[Al]39%105[Y]5%111[Y]123[Al]2%10%11[Y]345[Al]679[Y]8123", + "composition": "Al2Y2", + "cif_symmetrized": "data_YAl\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.83\n_cell_length_b 11.55\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YAl\n_chemical_formula_sum 'Y4 Al4'\n_cell_volume 198.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.35 0.75 1.0\n Al Al1 4 0.0 0.07 0.75 1.0\n", + "cif_p1": "data_YAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 4.48\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl\n_chemical_formula_sum 'Y2 Al2'\n_cell_volume 99.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.65 0.75 0.3 1.0\n Y Y1 1 0.35 0.25 0.7 1.0\n Al Al2 1 0.93 0.75 0.86 1.0\n Al Al3 1 0.07 0.25 0.14 1.0\n", + "zmatrix": "Y\nY 1 3.7\nAl 2 3.1 1 56\nAl 1 3.1 2 56 3 180", + "mbid": "mb-log-kvrh-07650", + "atom_sequences": "Y Y Al Al", + "atom_sequences_plusplus": "Y Y Al Al 3.83 4.48 6.08 90 108 90", + "crystal_text_llm": "3.8 4.5 6.1\n90 108 90\nY\n0.65 0.75 0.30\nY\n0.35 0.25 0.70\nAl\n0.93 0.75 0.86\nAl\n0.07 0.25 0.14", + "slices": "Y Y Al Al 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 - o - 0 2 o o - 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 + o + 2 3 + + + " + }, + { + "local_env": "P1\nTl (1a) [S].[S].[S].[S].[S].[S].[Tl].[Tl]\nTl (1a) [S].[S].[S].[S].[S].[S].[Tl].[Tl]\nSb (1a) [S][Sb]([S])[S].[S]\nSb (1a) [S][Sb]([S])[S].[S]\nS (1a) [Sb]S[Sb].[Tl].[Tl].[Tl]\nS (1a) [Sb]S[Sb].[Tl].[Tl].[Tl]\nS (1a) [Sb]S[Sb].[Tl].[Tl].[Tl]\nS (1a) [Sb]S[Sb].[Tl].[Tl].[Tl]", + "composition": "S4Sb2Tl2", + "cif_symmetrized": "data_TlSbS2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.35\n_cell_length_b 6.48\n_cell_length_c 7.03\n_cell_angle_alpha 66.0\n_cell_angle_beta 69.25\n_cell_angle_gamma 88.81\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural TlSbS2\n_chemical_formula_sum 'Tl2 Sb2 S4'\n_cell_volume 244.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.13 0.39 0.26 1.0\n Sb Sb1 2 0.41 0.09 0.75 1.0\n S S2 2 0.22 0.91 0.21 1.0\n S S3 2 0.37 0.72 0.73 1.0\n", + "cif_p1": "data_TlSbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.98\n_cell_length_b 11.96\n_cell_length_c 7.37\n_cell_angle_alpha 28.14\n_cell_angle_beta 54.53\n_cell_angle_gamma 42.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbS2\n_chemical_formula_sum 'Tl2 Sb2 S4'\n_cell_volume 244.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.01 0.98 0.02 1.0\n Tl Tl1 1 0.75 0.52 0.97 1.0\n Sb Sb2 1 0.47 1.0 1.0 1.0\n Sb Sb3 1 0.28 0.51 0.99 1.0\n S S4 1 0.09 0.42 0.54 1.0\n S S5 1 0.65 0.09 0.45 1.0\n S S6 1 0.5 0.57 0.44 1.0\n S S7 1 0.25 0.93 0.55 1.0\n", + "zmatrix": "Tl\nTl 1 7.4\nSb 2 4.4 1 120\nSb 2 4.2 1 28 3 86\nS 1 3.3 4 95 2 133\nS 5 3.6 1 100 4 -89\nS 4 2.9 1 50 5 89\nS 4 2.5 2 51 7 -89", + "mbid": "mb-log-kvrh-07664", + "atom_sequences": "Tl Tl Sb Sb S S S S", + "atom_sequences_plusplus": "Tl Tl Sb Sb S S S S 8.98 11.96 7.37 28 54 42", + "crystal_text_llm": "9.0 12.0 7.4\n28 54 42\nTl\n0.01 0.98 0.02\nTl\n0.75 0.52 0.97\nSb\n0.47 1.00 1.00\nSb\n0.28 0.51 0.99\nS\n0.09 0.42 0.54\nS\n0.65 0.09 0.45\nS\n0.50 0.57 0.44\nS\n0.25 0.93 0.55", + "slices": "Tl Tl Sb Sb S S S S 0 4 o o o 0 4 o + - 0 6 - + - 0 6 o o o 0 5 - + o 0 7 o o - 1 5 o o + 1 5 o + o 1 7 o o o 1 7 + - + 1 6 o o + 1 4 + o o 2 6 o o + 2 7 o o + 2 4 o + o 2 5 o + o 3 4 o o + 3 5 o o + 3 6 o o o 3 7 o o o " + }, + { + "local_env": "Cmc2_1\nO (2a) [Co]O[Co]([Na])[Na]\nCo (2a) [O][Co]([O])([O])[O]\nO (4b) [Na]O[Co].[Na][Na]\nNa (4b) [O][Na].[O].[O].[O].[O]", + "composition": "Co2Na4O6", + "cif_symmetrized": "data_Na2CoO3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 11.34\n_cell_length_b 5.98\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Na2CoO3\n_chemical_formula_sum 'Na8 Co4 O12'\n_cell_volume 337.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.16 0.32 0.99 1.0\n Co Co1 4 0.0 0.18 0.46 1.0\n O O2 8 0.14 0.29 0.5 1.0\n O O3 4 0.0 0.1 0.1 1.0\n", + "cif_p1": "data_Na2CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98\n_cell_length_b 6.41\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CoO3\n_chemical_formula_sum 'Na4 Co2 O6'\n_cell_volume 168.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.85 0.67 0.51 1.0\n Na Na1 1 0.48 0.67 0.01 1.0\n Na Na2 1 0.52 0.33 0.51 1.0\n Na Na3 1 0.15 0.33 0.01 1.0\n Co Co4 1 0.82 0.0 0.04 1.0\n Co Co5 1 0.18 0.0 0.54 1.0\n O O6 1 0.85 0.72 1.0 1.0\n O O7 1 0.43 0.72 0.5 1.0\n O O8 1 0.57 0.28 1.0 1.0\n O O9 1 0.15 0.28 0.5 1.0\n O O10 1 0.9 0.0 0.4 1.0\n O O11 1 0.1 0.0 0.9 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 2 3.3 1 66\nNa 3 3.3 2 66 1 180\nCo 3 3.1 4 67 2 -82\nCo 4 3.3 3 64 5 101\nO 1 2.4 3 97 2 151\nO 3 2.3 1 41 2 -62\nO 3 2.4 8 97 7 38\nO 6 1.7 3 36 4 -56\nO 5 1.8 3 48 9 -17\nO 6 1.8 10 103 9 56", + "mbid": "mb-log-kvrh-07673", + "atom_sequences": "Na Na Na Na Co Co O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Co Co O O O O O O 5.98 6.41 4.99 90 90 62", + "crystal_text_llm": "6.0 6.4 5.0\n90 90 62\nNa\n0.85 0.67 0.51\nNa\n0.48 0.67 0.01\nNa\n0.52 0.33 0.51\nNa\n0.15 0.33 0.01\nCo\n0.82 0.00 0.04\nCo\n0.18 0.00 0.54\nO\n0.85 0.72 1.00\nO\n0.43 0.72 0.50\nO\n0.57 0.28 1.00\nO\n0.15 0.28 0.50\nO\n0.90 0.00 0.40\nO\n0.10 0.00 0.90", + "slices": "Na Na Na Na Co Co O O O O O O 0 7 o o o 0 9 + o o 0 10 o + o 0 6 o o - 0 6 o o o 1 8 o o - 1 11 o + - 1 7 o o - 1 7 o o o 1 6 o o - 2 9 o o o 2 10 o o o 2 8 o o - 2 8 o o o 2 7 o o o 3 11 o o - 3 9 o o - 3 9 o o o 3 6 - o - 3 8 o o - 4 6 o - - 4 8 o o - 4 11 + o - 4 10 o o o 5 10 - o o 5 11 o o o 5 7 o - o 5 9 o o o " + }, + { + "local_env": "P6_3/mmc\nTa (2a) [Se][Ta]([Se])([Se])([Se])([Se])[Se]\nTa (2b) [Se][Ta]([Se])([Se])([Se])([Se])[Se]\nSe (4f) [Se][Ta]1([Se])[Ta]2([Ta]1([Se]2)([Se])[Se])([Se])[Se]\nSe (4f) [Se][Ta]1([Se])[Ta]2([Ta]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Se8Ta4", + "cif_symmetrized": "data_TaSe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 27.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TaSe2\n_chemical_formula_sum 'Ta4 Se8'\n_cell_volume 287.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Ta Ta1 2 0.0 0.0 0.25 1.0\n Se Se2 4 0.33 0.67 0.06 1.0\n Se Se3 4 0.33 0.67 0.69 1.0\n", + "cif_p1": "data_TaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 27.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSe2\n_chemical_formula_sum 'Ta4 Se8'\n_cell_volume 287.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.0 0.0 0.0 1.0\n Ta Ta9 1 0.0 0.0 0.5 1.0\n Ta Ta10 1 0.0 0.0 0.25 1.0\n Ta Ta11 1 0.0 0.0 0.75 1.0\n Se Se0 1 0.33 0.67 0.06 1.0\n Se Se1 1 0.67 0.33 0.56 1.0\n Se Se2 1 0.67 0.33 0.94 1.0\n Se Se3 1 0.33 0.67 0.44 1.0\n Se Se4 1 0.33 0.67 0.69 1.0\n Se Se5 1 0.67 0.33 0.19 1.0\n Se Se6 1 0.67 0.33 0.31 1.0\n Se Se7 1 0.33 0.67 0.81 1.0\n", + "zmatrix": "Ta\nTa 1 13.6\nTa 1 6.8 2 0\nTa 2 6.8 3 180 1 0\nSe 1 2.6 3 50 2 0\nSe 2 2.6 4 50 3 0\nSe 4 5.5 6 137 2 180\nSe 2 2.6 6 96 3 -42\nSe 4 2.6 6 43 2 -101\nSe 3 2.6 5 43 1 101\nSe 3 2.6 10 79 8 -21\nSe 4 2.6 9 79 7 21", + "mbid": "mb-log-kvrh-07683", + "atom_sequences": "Ta Ta Ta Ta Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Ta Ta Ta Ta Se Se Se Se Se Se Se Se 3.49 3.49 27.25 90 90 120", + "crystal_text_llm": "3.5 3.5 27.2\n90 90 120\nTa\n0.00 0.00 0.00\nTa\n0.00 0.00 0.50\nTa\n0.00 0.00 0.25\nTa\n0.00 0.00 0.75\nSe\n0.33 0.67 0.06\nSe\n0.67 0.33 0.56\nSe\n0.67 0.33 0.94\nSe\n0.33 0.67 0.44\nSe\n0.33 0.67 0.69\nSe\n0.67 0.33 0.19\nSe\n0.67 0.33 0.31\nSe\n0.33 0.67 0.81", + "slices": "Ta Ta Ta Ta Se Se Se Se Se Se Se Se 0 4 - - o 0 4 o - o 0 4 o o o 0 6 - o - 0 6 - - - 0 6 o o - 1 7 - - o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 9 - o o 2 9 - - o 2 9 o o o 2 10 - o o 2 10 - - o 2 10 o o o 3 8 - - o 3 8 o - o 3 8 o o o 3 11 - - o 3 11 o - o 3 11 o o o " + }, + { + "local_env": "C2/c\nV (2b) F[V](F)(F)(F)(F)F\nLi (2e) [Li]F.[F].[F].[F].[F].[F]\nF (4f) F[V](F)F.F[V]F.[Li]\nF (4f) F[V].[Li].[Li]", + "composition": "F8Li2V2", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.52\n_cell_length_b 6.82\n_cell_length_c 3.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 138.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.0 1.0\n V V1 2 0.0 0.0 0.5 1.0\n F F2 4 0.0 0.19 0.0 1.0\n F F3 4 0.21 0.5 0.5 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 5.67\n_cell_length_c 5.67\n_cell_angle_alpha 70.21\n_cell_angle_beta 52.73\n_cell_angle_gamma 52.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 138.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.25 0.75 1.0\n Li Li1 1 0.75 0.75 0.25 1.0\n V V2 1 0.0 0.0 0.5 1.0\n V V3 1 0.5 0.5 0.0 1.0\n F F4 1 0.06 0.75 0.25 1.0\n F F5 1 0.0 0.71 0.79 1.0\n F F6 1 0.5 0.21 0.29 1.0\n F F7 1 0.44 0.75 0.25 1.0\n F F8 1 0.56 0.25 0.75 1.0\n F F9 1 0.5 0.79 0.71 1.0\n F F10 1 1.0 0.29 0.21 1.0\n F F11 1 0.94 0.25 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.7\nV 1 3.8 2 131\nV 1 3.6 2 52 3 0\nF 4 2.0 1 71 3 70\nF 1 2.1 5 53 4 124\nF 4 1.9 1 25 5 -137\nF 4 2.0 2 26 5 0\nF 1 2.1 7 90 6 -90\nF 2 2.1 9 53 8 107\nF 2 2.1 9 52 8 -108\nF 9 2.6 10 62 11 70", + "mbid": "mb-log-kvrh-07696", + "atom_sequences": "Li Li V V F F F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F F F 6.82 5.67 5.67 70 52 52", + "crystal_text_llm": "6.8 5.7 5.7\n70 52 52\nLi\n0.25 0.25 0.75\nLi\n0.75 0.75 0.25\nV\n0.00 0.00 0.50\nV\n0.50 0.50 0.00\nF\n0.06 0.75 0.25\nF\n0.00 0.71 0.79\nF\n0.50 0.21 0.29\nF\n0.44 0.75 0.25\nF\n0.56 0.25 0.75\nF\n0.50 0.79 0.71\nF\n1.00 0.29 0.21\nF\n0.94 0.25 0.75", + "slices": "F F F F Li V 0 4 o o - 0 5 o + o 0 5 - + o 1 4 o o o 1 4 + o o 1 5 o + o 2 5 + o o 2 5 o o o 2 4 + o o 3 5 o o o 3 4 o o - 3 4 + o - " + }, + { + "local_env": "P6_3mc\nCu (2b) I[Cu](I)(I)I\nI (2b) [Cu]I.[Cu].[Cu].[Cu]", + "composition": "Cu2I2", + "cif_symmetrized": "data_CuI\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 110.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.33 0.67 0.37 1.0\n I I1 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 110.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.33 0.67 0.37 1.0\n Cu Cu1 1 0.67 0.33 0.87 1.0\n I I2 1 0.33 0.67 0.0 1.0\n I I3 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Cu\nCu 1 4.3\nI 1 2.6 2 145\nI 1 2.6 2 35 3 0", + "mbid": "mb-log-kvrh-07701", + "atom_sequences": "Cu Cu I I", + "atom_sequences_plusplus": "Cu Cu I I 4.26 4.26 7.01 90 90 120", + "crystal_text_llm": "4.3 4.3 7.0\n90 90 120\nCu\n0.33 0.67 0.37\nCu\n0.67 0.33 0.87\nI\n0.33 0.67 0.00\nI\n0.67 0.33 0.50", + "slices": "Cu Cu I I 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o o o 1 2 o o + 1 2 o - + 1 2 + o + 1 3 o o o " + }, + { + "local_env": "Cc\nCu (2a) [S][Cu]([S])([S])[S]\nCu (2a) [S][Cu]([S])([S])[S]\nSi (2a) [S][Si]([S])([S])[S]\nS (2a) [Si]S([Cu])([Cu])[Cu]\nS (2a) [Si]S([Cu])([Cu])[Cu]\nS (2a) [Si]S([Cu])([Cu])[Si]", + "composition": "Cu4S6Si2", + "cif_symmetrized": "data_Cu2SiS3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 6.35\n_cell_length_b 11.17\n_cell_length_c 6.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2SiS3\n_chemical_formula_sum 'Cu8 Si4 S12'\n_cell_volume 426.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.41 1.0 1.0\n Cu Cu1 4 0.0 0.24 0.5 1.0\n Si Si2 4 0.02 0.08 0.02 1.0\n S S3 4 0.37 0.08 0.12 1.0\n S S4 4 0.39 0.26 0.62 1.0\n S S5 4 0.39 0.42 0.14 1.0\n", + "cif_p1": "data_Cu2SiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.35\n_cell_length_c 6.43\n_cell_angle_alpha 60.39\n_cell_angle_beta 81.05\n_cell_angle_gamma 71.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiS3\n_chemical_formula_sum 'Cu4 Si2 S6'\n_cell_volume 213.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu8 1 1.0 0.75 0.49 1.0\n Cu Cu9 1 0.5 0.24 0.51 1.0\n Cu Cu10 1 0.5 0.59 0.82 1.0\n Cu Cu11 1 1.0 0.41 0.18 1.0\n Si Si0 1 0.02 0.06 0.83 1.0\n Si Si1 1 0.52 0.89 0.17 1.0\n S S2 1 0.12 0.35 0.52 1.0\n S S3 1 0.62 0.88 0.48 1.0\n S S4 1 0.64 0.19 0.85 1.0\n S S5 1 0.14 0.03 0.15 1.0\n S S6 1 0.12 0.71 0.83 1.0\n S S7 1 0.62 0.54 0.17 1.0\n", + "zmatrix": "Cu\nCu 1 5.1\nCu 2 3.6 1 45\nCu 1 3.6 2 46 3 -180\nSi 2 3.6 3 92 4 179\nSi 4 3.5 1 60 2 55\nS 5 2.1 2 38 3 87\nS 6 2.1 1 38 3 36\nS 2 2.3 3 39 8 125\nS 7 3.8 2 87 5 -91\nS 3 2.3 7 59 8 107\nS 6 2.1 2 36 4 39", + "mbid": "mb-log-kvrh-07709", + "atom_sequences": "Cu Cu Cu Cu Si Si S S S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu Si Si S S S S S S 6.34 6.35 6.43 60 81 71", + "crystal_text_llm": "6.3 6.3 6.4\n60 81 71\nCu\n1.00 0.75 0.49\nCu\n0.50 0.24 0.51\nCu\n0.50 0.59 0.82\nCu\n1.00 0.41 0.18\nSi\n0.02 0.06 0.83\nSi\n0.52 0.89 0.17\nS\n0.12 0.35 0.52\nS\n0.62 0.88 0.48\nS\n0.64 0.19 0.85\nS\n0.14 0.03 0.15\nS\n0.12 0.71 0.83\nS\n0.62 0.54 0.17", + "slices": "Cu Cu Cu Cu Si Si S S S S S S 0 7 o o o 0 6 + o o 0 10 + o o 0 9 + + o 1 6 o o o 1 7 o - o 1 8 o o o 1 11 o o o 2 10 o o o 2 8 o o o 2 11 o o + 2 7 o o o 3 11 o o o 3 9 + o o 3 6 + o o 3 10 + o - 4 8 - o o 4 10 o - o 4 9 o o + 4 6 o o o 5 9 o + o 5 11 o o o 5 7 o o o 5 8 o + - " + }, + { + "local_env": "P-1\nMg (2i) [Li][Mg][Li].[Li][Mg][Mg].[Mg][Mg][Mg].[Li][Mg].[Mg].[Mg]\nLi (2i) [Li][Mg][Mg].[Li][Li].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2i) [Mg][Mg][Mg].[Li][Li].[Li][Mg].[Mg][Mg].[Mg][Mg].[Mg].[Mg].[Mg]", + "composition": "Li2Mg4", + "cif_symmetrized": "data_LiMg2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.94\n_cell_length_b 3.42\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural LiMg2\n_chemical_formula_sum 'Li4 Mg8'\n_cell_volume 252.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.17 0.0 0.56 1.0\n Mg Mg1 4 0.01 0.5 0.74 1.0\n Mg Mg2 4 0.17 0.0 0.11 1.0\n", + "cif_p1": "data_LiMg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.73\n_cell_length_c 7.13\n_cell_angle_alpha 71.75\n_cell_angle_beta 90.04\n_cell_angle_gamma 107.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg2\n_chemical_formula_sum 'Li2 Mg4'\n_cell_volume 126.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.7 0.39 0.63 1.0\n Li Li1 1 0.36 0.72 0.76 1.0\n Mg Mg2 1 0.02 0.03 0.93 1.0\n Mg Mg3 1 0.7 0.4 0.09 1.0\n Mg Mg4 1 0.36 0.71 0.3 1.0\n Mg Mg5 1 0.04 0.08 0.46 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nMg 1 3.0 2 76\nMg 1 3.9 2 122 3 118\nMg 1 3.0 4 53 2 0\nMg 1 3.0 4 53 5 88", + "mbid": "mb-log-kvrh-07710", + "atom_sequences": "Li Li Mg Mg Mg Mg", + "atom_sequences_plusplus": "Li Li Mg Mg Mg Mg 3.42 5.73 7.13 71 90 107", + "crystal_text_llm": "3.4 5.7 7.1\n71 90 107\nLi\n0.70 0.39 0.63\nLi\n0.36 0.72 0.76\nMg\n0.02 0.03 0.93\nMg\n0.70 0.40 0.09\nMg\n0.36 0.71 0.30\nMg\n0.04 0.08 0.46", + "slices": "Li Li Mg Mg Mg Mg 0 5 o o o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 + o o 0 3 o o + 0 1 o o o 0 1 + o o 0 0 + o o 1 3 - o + 1 3 o o + 1 5 o + o 1 5 + + o 1 2 o + o 1 2 + + o 1 2 o o o 1 1 + o o 1 4 o o o 2 3 - - + 2 3 - o + 2 3 o o + 2 4 - - + 2 4 o - + 2 2 + o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 o - o 3 4 o o o 3 4 + o o 3 3 + o o 4 5 o o o 4 5 o + o 4 5 + + o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [H].[H].[H].[H].[CaH2]\nH (2c) [Ca][Rb].[CaH][Rb].[Rb].[Rb]\nRb (2e) [H].[H].[H].[H].[H].[H].[H].[H].[RbH]\nH (2e) [Rb][Rb].[CaH][Rb].[Rb].[Rb]", + "composition": "CaH4Rb2", + "cif_symmetrized": "data_Rb2CaH4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 14.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2CaH4\n_chemical_formula_sum 'Rb4 Ca2 H8'\n_cell_volume 302.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.35 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n H H2 4 0.0 0.0 0.16 1.0\n H H3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2CaH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.08\n_cell_angle_alpha 106.22\n_cell_angle_beta 106.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2CaH4\n_chemical_formula_sum 'Rb2 Ca1 H4'\n_cell_volume 151.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb5 1 0.65 0.65 0.3 1.0\n Rb Rb6 1 0.35 0.35 0.7 1.0\n Ca Ca4 1 0.0 0.0 0.0 1.0\n H H0 1 0.5 0.0 0.0 1.0\n H H1 1 0.0 0.5 0.0 1.0\n H H2 1 0.84 0.84 0.69 1.0\n H H3 1 0.16 0.16 0.31 1.0\n", + "zmatrix": "Rb\nRb 1 4.4\nCa 1 3.9 2 78\nH 3 2.3 1 54 2 -120\nH 3 2.3 1 54 4 -121\nH 1 2.9 2 47 4 -149\nH 3 2.3 2 0 1 0", + "mbid": "mb-log-kvrh-07713", + "atom_sequences": "Rb Rb Ca H H H H", + "atom_sequences_plusplus": "Rb Rb Ca H H H H 4.51 4.51 8.08 106 106 90", + "crystal_text_llm": "4.5 4.5 8.1\n106 106 90\nRb\n0.65 0.65 0.30\nRb\n0.35 0.35 0.70\nCa\n0.00 0.00 0.00\nH\n0.50 0.00 0.00\nH\n0.00 0.50 0.00\nH\n0.84 0.84 0.69\nH\n0.16 0.16 0.31", + "slices": "Rb Rb Ca H H H H 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o + 1 4 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 4 o o o 2 4 o - o 2 3 - o o 2 3 o o o 2 6 o o o " + }, + { + "local_env": "Ibam\nCu (2a) [Mg]1[Mg][Cu]234[Cu]56([Cu]1([Mg][Mg]2)([Mg]5)[Mg]6)([Mg]3)[Mg]4\nMg (4j) [Mg][Cu@]12[Mg][Cu@]3([Mg])[Mg][Cu]43([Mg][Cu]2([Mg]1)([Mg])[Mg]4)[Mg].[Mg]", + "composition": "Cu2Mg4", + "cif_symmetrized": "data_Mg2Cu\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.29\n_cell_length_b 6.7\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg8 Cu4'\n_cell_volume 220.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.16 0.33 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Mg2Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 6.29\n_cell_length_c 5.29\n_cell_angle_alpha 126.44\n_cell_angle_beta 59.38\n_cell_angle_gamma 126.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg4 Cu2'\n_cell_volume 110.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.91 0.07 0.08 1.0\n Mg Mg1 1 0.26 0.09 0.42 1.0\n Mg Mg2 1 0.41 0.75 0.58 1.0\n Mg Mg3 1 0.76 0.42 0.92 1.0\n Cu Cu4 1 0.33 0.58 0.0 1.0\n Cu Cu5 1 0.83 0.58 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 3.0\nMg 2 3.3 1 104\nMg 1 3.5 2 65 3 83\nCu 3 2.8 2 96 1 88\nCu 2 2.8 1 57 4 58", + "mbid": "mb-log-kvrh-07728", + "atom_sequences": "Mg Mg Mg Mg Cu Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Cu Cu 5.29 6.29 5.29 126 59 126", + "crystal_text_llm": "5.3 6.3 5.3\n126 59 126\nMg\n0.91 0.07 0.08\nMg\n0.26 0.09 0.42\nMg\n0.41 0.75 0.58\nMg\n0.76 0.42 0.92\nCu\n0.33 0.58 0.00\nCu\n0.83 0.58 0.50", + "slices": "Mg Mg Mg Mg Cu Cu 0 4 o - o 0 4 + o o 0 2 o - o 0 2 + - - 0 1 o o o 0 1 + o - 0 1 + o o 0 3 o o - 0 3 o - - 0 5 o o o 0 5 o - - 1 5 - - o 1 5 o o o 1 2 o o o 1 2 o - o 1 4 o o + 1 4 o - o 1 3 - o o 1 3 o o - 2 4 o o o 2 4 o o + 2 5 - o o 2 5 o o o 2 3 - o o 2 3 o o - 2 3 o + o 3 4 o o + 3 4 + o + 3 5 o o o 3 5 o o + 4 5 - o o 4 5 o o - " + }, + { + "local_env": "Pm-3m\nDy (1a) [Al][Dy]([Al])([Al])([Al])([Al])[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nAl (3c) [Al]1[Dy]234[Al][Dy]561[Al]14[Dy]47([Al]2)([Al]3)[Dy]1([Al]5)([Al]6)([Al]4)[Al]7", + "composition": "Al3Dy", + "cif_symmetrized": "data_DyAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyAl3\n_chemical_formula_sum 'Dy1 Al3'\n_cell_volume 77.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_DyAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAl3\n_chemical_formula_sum 'Dy1 Al3'\n_cell_volume 77.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Dy\nAl 1 3.0\nAl 1 3.0 2 60\nAl 2 3.0 3 60 1 -71", + "mbid": "mb-log-kvrh-07740", + "atom_sequences": "Dy Al Al Al", + "atom_sequences_plusplus": "Dy Al Al Al 4.26 4.26 4.26 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nDy\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00", + "slices": "Dy Al Al Al 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Amm2\nCe (1a) [Ni]1[C][Ni][C]=[C][Ni][C]1.[Ce][C]1[C][Ni][C][Ni][C][Ni]1\nNi (1b) [C][C][Ni]([C])[C]\nC (2e) [C][C][Ni]", + "composition": "C2CeNi", + "cif_symmetrized": "data_CeNiC2\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.82\n_cell_length_b 4.55\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural CeNiC2\n_chemical_formula_sum 'Ce2 Ni2 C4'\n_cell_volume 104.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.99 1.0\n Ni Ni1 2 0.5 0.0 0.6 1.0\n C C2 4 0.5 0.15 0.29 1.0\n", + "cif_p1": "data_CeNiC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeNiC2\n_chemical_formula_sum 'Ce1 Ni1 C2'\n_cell_volume 52.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce3 1 0.99 0.01 0.0 1.0\n Ni Ni2 1 0.6 0.4 0.5 1.0\n C C0 1 0.44 0.86 0.5 1.0\n C C1 1 0.14 0.56 0.5 1.0\n", + "zmatrix": "Ce\nNi 1 3.0\nC 2 2.0 1 137\nC 3 1.4 2 70 1 113", + "mbid": "mb-log-kvrh-07742", + "atom_sequences": "Ce Ni C C", + "atom_sequences_plusplus": "Ce Ni C C 3.77 3.77 3.82 90 90 105", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 105\nCe\n0.99 0.01 0.00\nNi\n0.60 0.40 0.50\nC\n0.44 0.86 0.50\nC\n0.14 0.56 0.50", + "slices": "Ce Ni C C 0 2 o - - 0 2 o - o 0 2 + - - 0 2 + - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 3 + o - 0 3 + o o 0 3 + - - 0 3 + - o 1 2 o - o 1 2 o o o 1 3 o o o 1 3 + o o 2 3 o o o " + }, + { + "local_env": "C2/c\nLu (2e) [O][Lu]([O])([O])([O])([O])[O].[O].[O]\nTa (2e) [O][Ta]([O])([O])([O])([O])[O]\nO (4f) [Lu]1O[Ta]O[Lu]O[Ta]O1\nO (4f) [Lu]O[Ta].[Lu]", + "composition": "Lu2O8Ta2", + "cif_symmetrized": "data_LuTaO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 6.95\n_cell_length_b 10.89\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LuTaO4\n_chemical_formula_sum 'Lu4 Ta4 O16'\n_cell_volume 288.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.37 0.75 1.0\n Ta Ta1 4 0.0 0.1 0.25 1.0\n O O2 8 0.16 0.21 0.16 1.0\n O O3 8 0.25 0.03 0.72 1.0\n", + "cif_p1": "data_LuTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.26\n_cell_length_c 6.46\n_cell_angle_alpha 111.77\n_cell_angle_beta 110.7\n_cell_angle_gamma 95.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuTaO4\n_chemical_formula_sum 'Lu2 Ta2 O8'\n_cell_volume 144.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu8 1 0.38 0.63 0.26 1.0\n Lu Lu9 1 0.62 0.37 0.74 1.0\n Ta Ta10 1 0.85 0.1 0.21 1.0\n Ta Ta11 1 0.15 0.9 0.79 1.0\n O O0 1 0.0 0.78 0.06 1.0\n O O1 1 0.56 0.28 0.06 1.0\n O O2 1 1.0 0.22 0.94 1.0\n O O3 1 0.44 0.72 0.94 1.0\n O O4 1 0.21 0.37 0.42 1.0\n O O5 1 0.71 0.05 0.42 1.0\n O O6 1 0.79 0.63 0.58 1.0\n O O7 1 0.29 0.95 0.58 1.0\n", + "zmatrix": "Lu\nLu 1 3.7\nTa 1 3.8 2 61\nTa 2 3.8 1 61 3 180\nO 1 2.3 4 85 2 161\nO 3 2.0 1 28 5 10\nO 2 2.3 3 85 6 -173\nO 4 2.0 2 28 7 -10\nO 1 2.3 2 37 8 -76\nO 3 1.9 2 27 7 63\nO 2 2.3 1 37 9 -180\nO 4 1.9 1 27 9 180", + "mbid": "mb-log-kvrh-07744", + "atom_sequences": "Lu Lu Ta Ta O O O O O O O O", + "atom_sequences_plusplus": "Lu Lu Ta Ta O O O O O O O O 5.05 5.26 6.46 111 110 95", + "crystal_text_llm": "5.1 5.3 6.5\n111 110 95\nLu\n0.38 0.63 0.26\nLu\n0.62 0.37 0.74\nTa\n0.85 0.10 0.21\nTa\n0.15 0.90 0.79\nO\n0.00 0.78 0.06\nO\n0.56 0.28 0.06\nO\n1.00 0.22 0.94\nO\n0.44 0.72 0.94\nO\n0.21 0.37 0.42\nO\n0.71 0.05 0.42\nO\n0.79 0.63 0.58\nO\n0.29 0.95 0.58", + "slices": "Lu Lu Ta Ta O O O O O O O O 0 6 - o - 0 8 o o o 0 4 o o o 0 11 o o o 0 5 o o o 0 10 o o o 0 9 o + o 0 7 o o - 1 5 o o + 1 11 o - o 1 8 o o o 1 7 o o o 1 9 o o o 1 6 o o o 1 10 o o o 1 4 + o + 2 9 o o o 2 5 o o o 2 4 + - o 2 8 + o o 2 6 o o - 2 7 o - - 3 10 - o o 3 6 - + o 3 7 o o o 3 11 o o o 3 4 o o + 3 5 o + + 4 10 - o - 4 7 - o - 4 7 o o - 5 11 o - - 5 6 - o - 5 6 o o - 6 8 + o + 7 9 o + + " + }, + { + "local_env": "P-6m2\nMg (1c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg]\nCe (1d) [Ce]12[Ce]3[Ce]4562[Ce]1[Ce]5[Ce]6[Ce]34.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2g) [Mg]1[Mg][Mg]1.[Ce]1[Ce][Ce]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg]", + "composition": "CeMg3", + "cif_symmetrized": "data_CeMg3\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CeMg3\n_chemical_formula_sum 'Ce1 Mg3'\n_cell_volume 97.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.23 1.0\n Mg Mg2 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CeMg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg3\n_chemical_formula_sum 'Ce1 Mg3'\n_cell_volume 97.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.33 0.67 0.0 1.0\n Mg Mg2 1 0.0 0.0 0.77 1.0\n Mg Mg3 1 0.0 0.0 0.23 1.0\n", + "zmatrix": "Ce\nMg 1 5.6\nMg 1 3.5 2 148\nMg 2 3.2 1 35 3 0", + "mbid": "mb-log-kvrh-07751", + "atom_sequences": "Ce Mg Mg Mg", + "atom_sequences_plusplus": "Ce Mg Mg Mg 3.17 3.17 11.16 90 90 120", + "crystal_text_llm": "3.2 3.2 11.2\n90 90 119\nCe\n0.33 0.67 0.50\nMg\n0.33 0.67 0.00\nMg\n0.00 0.00 0.77\nMg\n0.00 0.00 0.23", + "slices": "Ce Mg Mg Mg 0 3 o o o 0 3 o + o 0 3 + + o 0 2 o o o 0 2 o + o 0 2 + + o 0 0 + + o 0 0 o + o 0 0 + o o 1 2 o o - 1 2 o + - 1 2 + + - 1 3 o o o 1 3 o + o 1 3 + + o 1 1 + + o 1 1 o + o 1 1 + o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P-3m1\nGe (1a) F[Ge](F)(F)F.[F].[F]\nRb (2d) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Ge](F)F", + "composition": "F6GeRb2", + "cif_symmetrized": "data_Rb2GeF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Rb2GeF6\n_chemical_formula_sum 'Rb2 Ge1 F6'\n_cell_volume 152.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.7 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.29 0.21 1.0\n", + "cif_p1": "data_Rb2GeF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2GeF6\n_chemical_formula_sum 'Rb2 Ge1 F6'\n_cell_volume 152.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb7 1 0.33 0.67 0.7 1.0\n Rb Rb8 1 0.67 0.33 0.3 1.0\n Ge Ge6 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.79 1.0\n F F1 1 0.85 0.71 0.79 1.0\n F F2 1 0.29 0.15 0.79 1.0\n F F3 1 0.15 0.85 0.21 1.0\n F F4 1 0.15 0.29 0.21 1.0\n F F5 1 0.71 0.85 0.21 1.0\n", + "zmatrix": "Rb\nRb 1 4.0\nGe 2 3.7 1 78\nF 2 3.1 1 98 3 -126\nF 1 3.0 2 50 4 46\nF 1 3.0 2 50 4 -46\nF 1 3.1 3 70 2 121\nF 3 1.8 2 53 1 14\nF 2 3.0 1 50 5 -89", + "mbid": "mb-log-kvrh-07768", + "atom_sequences": "Rb Rb Ge F F F F F F", + "atom_sequences_plusplus": "Rb Rb Ge F F F F F F 5.96 5.96 4.94 90 90 120", + "crystal_text_llm": "6.0 6.0 4.9\n90 90 119\nRb\n0.33 0.67 0.70\nRb\n0.67 0.33 0.30\nGe\n0.00 0.00 0.00\nF\n0.85 0.15 0.79\nF\n0.85 0.71 0.79\nF\n0.29 0.15 0.79\nF\n0.15 0.85 0.21\nF\n0.15 0.29 0.21\nF\n0.71 0.85 0.21", + "slices": "Rb Rb Ge F F F F F F 0 3 - o o 0 3 o + o 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o o + 0 8 o o o 0 8 o o + 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 6 o - o 1 6 + o o 1 8 o o o 1 8 o - o 1 4 o o - 1 4 o o o 1 3 o o - 1 3 o o o 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "P6_3/mmc\nAg (2d) [Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Ag]\nLi (6h) [Li][Ag]([Li])[Li].[Li][Ag]([Li])[Li].[Li][Li].[Li][Ag].[Ag]", + "composition": "Ag2Li6", + "cif_symmetrized": "data_Li3Ag\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li3Ag\n_chemical_formula_sum 'Li6 Ag2'\n_cell_volume 137.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.17 0.34 0.25 1.0\n Ag Ag1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Li3Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Ag\n_chemical_formula_sum 'Li6 Ag2'\n_cell_volume 137.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.34 0.25 1.0\n Li Li1 1 0.66 0.83 0.25 1.0\n Li Li2 1 0.17 0.83 0.25 1.0\n Li Li3 1 0.83 0.66 0.75 1.0\n Li Li4 1 0.34 0.17 0.75 1.0\n Li Li5 1 0.83 0.17 0.75 1.0\n Ag Ag6 1 0.33 0.67 0.75 1.0\n Ag Ag7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 2.8 2 60\nLi 2 2.9 1 90 3 126\nLi 4 2.8 1 46 2 -180\nLi 5 2.8 4 60 1 126\nAg 1 2.9 2 60 3 -71\nAg 5 2.9 4 60 6 -71", + "mbid": "mb-log-kvrh-07769", + "atom_sequences": "Li Li Li Li Li Li Ag Ag", + "atom_sequences_plusplus": "Li Li Li Li Li Li Ag Ag 5.81 5.81 4.7 90 90 120", + "crystal_text_llm": "5.8 5.8 4.7\n90 90 120\nLi\n0.17 0.34 0.25\nLi\n0.66 0.83 0.25\nLi\n0.17 0.83 0.25\nLi\n0.83 0.66 0.75\nLi\n0.34 0.17 0.75\nLi\n0.83 0.17 0.75\nAg\n0.33 0.67 0.75\nAg\n0.67 0.33 0.25", + "slices": "Li Li Li Li Li Li Ag Ag 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2b) [Li][Li].[Li][Li].[Li][Li].[Li][N].[N].[N]\nN (2c) [Li][N]([Li])([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li]\nLi (4f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N].[Li]", + "composition": "Li6N2", + "cif_symmetrized": "data_Li3N\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li6 N2'\n_cell_volume 69.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.58 1.0\n Li Li1 2 0.0 0.0 0.25 1.0\n N N2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li6 N2'\n_cell_volume 69.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.25 1.0\n Li Li1 1 0.0 0.0 0.75 1.0\n Li Li2 1 0.33 0.67 0.58 1.0\n Li Li3 1 0.67 0.33 0.08 1.0\n Li Li4 1 0.67 0.33 0.42 1.0\n Li Li5 1 0.33 0.67 0.92 1.0\n N N6 1 0.33 0.67 0.25 1.0\n N N7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nLi 2 2.3 1 62\nLi 1 2.3 3 91 2 -130\nLi 4 2.2 3 33 1 -98\nLi 3 2.2 2 62 5 -127\nN 1 2.1 3 45 4 -50\nN 2 2.1 5 45 6 -50", + "mbid": "mb-log-kvrh-07784", + "atom_sequences": "Li Li Li Li Li Li N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li N N 3.56 3.56 6.35 90 90 120", + "crystal_text_llm": "3.6 3.6 6.3\n90 90 120\nLi\n0.00 0.00 0.25\nLi\n0.00 0.00 0.75\nLi\n0.33 0.67 0.58\nLi\n0.67 0.33 0.08\nLi\n0.67 0.33 0.42\nLi\n0.33 0.67 0.92\nN\n0.33 0.67 0.25\nN\n0.67 0.33 0.75", + "slices": "Li Li Li Li Li Li N N 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "I4/mmm\nTh (1a) [Th]1[Al]2345[Al]6789[Cr]%10%112[Al]2%125[Al]5%13%14%11[Cr]%11%15%16[Al]%17%18%191[Al]1%20%21%11[Cr]%11%22%17[Al]%17%23%19[Al]%197([Al]5%15%18[Cr]9%10%13%19)[Cr]58%17[Cr]736[Al]364[Al]%11%2357[Cr]%20%226[Al]213[Cr]%12%14%16%21\nCr (4f) [Al]123[Th]456[Al]7891[Al]1%10%116[Al]65[Cr]5%1234[Al]34%132[Al]27[Cr]7%1481[Cr]9%1053[Al]16%12%13[Th]427[Al]%11%141\nAl (4i) [Al]1[Al]234[Al@]56[Cr]7893[Cr]3%104[Al@]42[Al@]2%11[Al]%12%131[Al@]15[Cr]5%14%15%12[Cr]%122%13[Al]234%11[Th@]8%14[Al]6715[Al]9%10%15%122\nAl (4j) [Al]12[Al]3[Cr]4567[Cr]89%103[Al]3%11[Cr]%12%13%141[Cr]1%15%162[Al]2%12[Th]83%13[Al]7%10[Th]6%162[Al]5%15[Al]49%11%141", + "composition": "Al8Cr4Th", + "cif_symmetrized": "data_Th(Al2Cr)4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(Al2Cr)4\n_chemical_formula_sum 'Th2 Al16 Cr8'\n_cell_volume 408.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.22 0.5 1.0\n Al Al2 8 0.0 0.34 0.0 1.0\n Cr Cr3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_Th(Al2Cr)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 82.27\n_cell_angle_beta 68.49\n_cell_angle_gamma 68.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(Al2Cr)4\n_chemical_formula_sum 'Th1 Al8 Cr4'\n_cell_volume 204.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th12 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.72 0.78 0.78 1.0\n Al Al1 1 0.5 0.22 0.78 1.0\n Al Al2 1 0.5 0.78 0.22 1.0\n Al Al3 1 0.28 0.22 0.22 1.0\n Al Al4 1 0.66 0.34 0.34 1.0\n Al Al5 1 0.34 0.66 0.66 1.0\n Al Al6 1 0.0 0.34 0.66 1.0\n Al Al7 1 0.0 0.66 0.34 1.0\n Cr Cr8 1 0.0 0.0 0.5 1.0\n Cr Cr9 1 0.5 0.5 0.0 1.0\n Cr Cr10 1 0.0 0.5 0.0 1.0\n Cr Cr11 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Th\nAl 1 10.3\nAl 2 4.3 1 35\nAl 2 4.3 3 70 1 -3\nAl 1 3.2 3 20 4 9\nAl 5 2.7 4 40 3 -34\nAl 2 2.7 6 34 3 -73\nAl 3 2.7 5 40 7 74\nAl 4 2.7 8 34 5 73\nCr 5 2.6 8 60 1 -34\nCr 4 2.6 5 33 6 116\nCr 11 2.5 5 61 9 -71\nCr 10 2.5 3 31 5 65", + "mbid": "mb-log-kvrh-07800", + "atom_sequences": "Th Al Al Al Al Al Al Al Al Cr Cr Cr Cr", + "atom_sequences_plusplus": "Th Al Al Al Al Al Al Al Al Cr Cr Cr Cr 5.03 6.85 6.85 82 68 68", + "crystal_text_llm": "5.0 6.9 6.9\n82 68 68\nTh\n0.00 0.00 0.00\nAl\n0.72 0.78 0.78\nAl\n0.50 0.22 0.78\nAl\n0.50 0.78 0.22\nAl\n0.28 0.22 0.22\nAl\n0.66 0.34 0.34\nAl\n0.34 0.66 0.66\nAl\n0.00 0.34 0.66\nAl\n0.00 0.66 0.34\nCr\n0.00 0.00 0.50\nCr\n0.50 0.50 0.00\nCr\n0.00 0.50 0.00\nCr\n0.50 0.00 0.50", + "slices": "Th Al Al Al Al Al Al Al Al Cr Cr Cr Cr 0 11 o - o 0 11 o o o 0 1 - - - 0 1 o - - 0 8 o - o 0 3 - - o 0 3 o - o 0 10 - o o 0 10 o - o 0 2 - o - 0 2 o o - 0 12 - o o 0 12 o o - 0 5 - o o 0 4 - o o 0 4 o o o 0 6 o - - 0 9 o o - 0 9 o o o 0 7 o o - 1 6 o o o 1 6 + o o 1 10 o o + 1 12 o + o 1 3 o o + 1 8 + o o 1 7 + o o 1 11 + o + 1 9 + + o 1 2 o + o 2 12 o o o 2 7 o o o 2 7 + o o 2 4 o o + 2 11 o o + 2 9 + o o 2 6 o o o 2 5 o o o 2 10 o o + 3 10 o o o 3 8 o o o 3 8 + o o 3 6 o o o 3 5 o o o 3 9 o + o 3 11 + o o 3 12 o + o 3 4 o + o 4 9 o o o 4 11 o o o 4 5 - o o 4 5 o o o 4 8 o o o 4 7 o o o 4 12 o o o 4 10 o o o 5 12 o o o 5 10 o o o 5 8 o o o 5 8 + o o 5 6 o o o 5 7 o o o 5 7 + o o 5 9 + o o 5 11 + o o 6 7 o o o 6 7 + o o 6 11 o o + 6 9 o + o 6 8 o o o 6 8 + o o 6 10 o o + 6 12 o + o 7 9 o o o 7 10 - o + 7 12 o o o 7 8 o o o 7 11 o o + 8 11 o o o 8 12 - + o 8 10 o o o 8 9 o + o 9 12 - o o 9 12 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P4/mbm\nN (2c) [N][N][N]\nI (2d) [Rb]I.[N].[N].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[I].[I].[I].[I]\nRb (4e) [N][Rb].[Rb]I.[N].[N].[N].[I].[I].[I]\nN (4h) N#N", + "composition": "I2N6Rb4", + "cif_symmetrized": "data_Rb2IN3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Rb2IN3\n_chemical_formula_sum 'Rb4 I2 N6'\n_cell_volume 336.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.26 1.0\n I I1 2 0.0 0.5 0.0 1.0\n N N2 4 0.13 0.63 0.5 1.0\n N N3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Rb2IN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2IN3\n_chemical_formula_sum 'Rb4 I2 N6'\n_cell_volume 336.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb6 1 0.0 0.0 0.26 1.0\n Rb Rb7 1 0.0 0.0 0.74 1.0\n Rb Rb8 1 0.5 0.5 0.74 1.0\n Rb Rb9 1 0.5 0.5 0.26 1.0\n I I10 1 0.5 0.0 0.0 1.0\n I I11 1 0.0 0.5 0.0 1.0\n N N0 1 0.87 0.37 0.5 1.0\n N N1 1 0.63 0.87 0.5 1.0\n N N2 1 0.37 0.13 0.5 1.0\n N N3 1 0.13 0.63 0.5 1.0\n N N4 1 0.0 0.5 0.5 1.0\n N N5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Rb\nRb 1 3.9\nRb 2 4.5 1 90\nRb 3 3.9 1 49 2 180\nI 1 3.9 4 54 2 -134\nI 1 3.9 4 54 5 -92\nN 3 3.2 4 52 5 70\nN 3 3.2 4 52 7 90\nN 4 3.2 1 45 2 29\nN 4 3.2 3 52 9 90\nN 10 1.2 9 70 1 38\nN 9 1.2 7 70 1 97", + "mbid": "mb-log-kvrh-07802", + "atom_sequences": "Rb Rb Rb Rb I I N N N N N N", + "atom_sequences_plusplus": "Rb Rb Rb Rb I I N N N N N N 6.39 6.39 8.24 90 90 90", + "crystal_text_llm": "6.4 6.4 8.2\n90 90 90\nRb\n0.00 0.00 0.26\nRb\n0.00 0.00 0.74\nRb\n0.50 0.50 0.74\nRb\n0.50 0.50 0.26\nI\n0.50 0.00 0.00\nI\n0.00 0.50 0.00\nN\n0.87 0.37 0.50\nN\n0.63 0.87 0.50\nN\n0.37 0.13 0.50\nN\n0.13 0.63 0.50\nN\n0.00 0.50 0.50\nN\n0.50 0.00 0.50", + "slices": "Rb Rb Rb Rb I I N N N N N N 0 7 - - o 0 4 - o o 0 4 o o o 0 11 - o o 0 11 o o o 0 6 - o o 0 5 o - o 0 5 o o o 0 10 o - o 0 10 o o o 0 9 o - o 0 8 o o o 0 1 o o o 1 7 - - o 1 11 - o o 1 11 o o o 1 6 - o o 1 4 - o + 1 4 o o + 1 10 o - o 1 10 o o o 1 9 o - o 1 5 o - + 1 5 o o + 1 8 o o o 2 8 o o o 2 10 o o o 2 10 + o o 2 9 o o o 2 5 o o + 2 5 + o + 2 11 o o o 2 11 o + o 2 6 o o o 2 4 o o + 2 4 o + + 2 7 o o o 2 3 o o o 3 8 o o o 3 5 o o o 3 5 + o o 3 10 o o o 3 10 + o o 3 9 o o o 3 4 o o o 3 4 o + o 3 11 o o o 3 11 o + o 3 6 o o o 3 7 o o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 4 8 o o - 4 8 o o o 4 7 o - - 4 7 o - o 4 11 o o - 4 11 o o o 5 6 - o - 5 6 - o o 5 10 o o - 5 10 o o o 5 9 o o - 5 9 o o o 6 10 + o o 7 11 o + o 8 11 o o o 9 10 o o o " + }, + { + "local_env": "Cmcm\nCr (2c) B12B3[Cr]4562B1[Cr@@]12[Cr@@]73[B@@]31[Cr@@]17B6B4B5[Cr@@]231\nB (2c) [Cr]1234[B@]56[Cr]782[B@]21[Cr]19%103[Cr]345([B@@]621)[Cr@@]17[Cr@@]89[Cr@@]%1031", + "composition": "B2Cr2", + "cif_symmetrized": "data_CrB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.93\n_cell_length_b 7.85\n_cell_length_c 2.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CrB\n_chemical_formula_sum 'Cr4 B4'\n_cell_volume 67.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 4 0.0 0.15 0.75 1.0\n B B1 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_CrB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.93\n_cell_length_c 4.19\n_cell_angle_alpha 110.44\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrB\n_chemical_formula_sum 'Cr2 B2'\n_cell_volume 33.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr2 1 0.75 0.15 0.29 1.0\n Cr Cr3 1 0.25 0.85 0.71 1.0\n B B0 1 0.75 0.44 0.87 1.0\n B B1 1 0.25 0.56 0.13 1.0\n", + "zmatrix": "Cr\nCr 1 2.6\nB 2 2.2 1 56\nB 1 2.2 2 56 3 180", + "mbid": "mb-log-kvrh-07803", + "atom_sequences": "Cr Cr B B", + "atom_sequences_plusplus": "Cr Cr B B 2.92 2.93 4.19 110 90 90", + "crystal_text_llm": "2.9 2.9 4.2\n110 90 90\nCr\n0.75 0.15 0.29\nCr\n0.25 0.85 0.71\nB\n0.75 0.44 0.87\nB\n0.25 0.56 0.13", + "slices": "Cr Cr B B 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "Pnma\nTe (4c) [Pd]1[Ni]2[Pd][Ni@]34[Te][Ni@@]51[Pd]1[Pd]2[Pd]4[Ni@]351\nNi (4c) [Pd][Te][Ni]123[Te][Ni]43([Pd][Ni]2([Te]1)([Pd])[Te]4)[Pd]\nPd (4c) [Te]1[Ni@]23[Pd]451[Ni]16([Ni@@]4([Te]3)[Te]6)[Ni@]5([Te]2)[Te]1.[Pd].[Pd]", + "composition": "Ni4Pd4Te4", + "cif_symmetrized": "data_NiTePd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.43\n_cell_length_b 3.81\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NiTePd\n_chemical_formula_sum 'Ni4 Te4 Pd4'\n_cell_volume 203.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.1 0.25 0.49 1.0\n Te Te1 4 0.16 0.75 0.74 1.0\n Pd Pd2 4 0.09 0.75 0.15 1.0\n", + "cif_p1": "data_NiTePd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 6.35\n_cell_length_c 8.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTePd\n_chemical_formula_sum 'Ni4 Te4 Pd4'\n_cell_volume 203.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.99 0.4 1.0\n Ni Ni1 1 0.25 0.49 0.1 1.0\n Ni Ni2 1 0.75 0.51 0.9 1.0\n Ni Ni3 1 0.25 0.01 0.6 1.0\n Te Te4 1 0.75 0.74 0.16 1.0\n Te Te5 1 0.25 0.26 0.84 1.0\n Te Te6 1 0.75 0.76 0.66 1.0\n Te Te7 1 0.25 0.24 0.34 1.0\n Pd Pd8 1 0.75 0.35 0.59 1.0\n Pd Pd9 1 0.75 0.15 0.09 1.0\n Pd Pd10 1 0.25 0.65 0.41 1.0\n Pd Pd11 1 0.25 0.85 0.91 1.0\n", + "zmatrix": "Ni\nNi 1 4.4\nNi 1 5.2 2 92\nNi 3 4.4 2 49 1 180\nTe 2 2.5 1 29 4 -121\nTe 3 2.5 4 29 1 121\nTe 3 2.6 1 2 6 -129\nTe 2 2.6 4 2 5 129\nPd 7 2.7 3 65 4 -25\nPd 2 2.9 8 65 5 81\nPd 8 2.7 2 65 1 25\nPd 3 2.9 7 65 6 -81", + "mbid": "mb-log-kvrh-07814", + "atom_sequences": "Ni Ni Ni Ni Te Te Te Te Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ni Ni Ni Ni Te Te Te Te Pd Pd Pd Pd 3.81 6.35 8.43 90 90 90", + "crystal_text_llm": "3.8 6.3 8.4\n90 90 90\nNi\n0.75 0.99 0.40\nNi\n0.25 0.49 0.10\nNi\n0.75 0.51 0.90\nNi\n0.25 0.01 0.60\nTe\n0.75 0.74 0.16\nTe\n0.25 0.26 0.84\nTe\n0.75 0.76 0.66\nTe\n0.25 0.24 0.34\nPd\n0.75 0.35 0.59\nPd\n0.75 0.15 0.09\nPd\n0.25 0.65 0.41\nPd\n0.25 0.85 0.91", + "slices": "Ni Ni Ni Ni Te Te Te Te Pd Pd Pd Pd 0 10 o o o 0 10 + o o 0 7 o + o 0 7 + + o 0 3 o + o 0 3 + + o 0 4 o o o 0 6 o o o 0 9 o + o 0 8 o + o 1 9 - o o 1 9 o o o 1 2 - o - 1 2 o o - 1 4 - o o 1 4 o o o 1 5 o o - 1 7 o o o 1 11 o o - 1 10 o o o 2 5 o o o 2 5 + o o 2 11 o o o 2 11 + o o 2 8 o o o 2 9 o o + 2 6 o o o 2 4 o o + 3 6 - - o 3 6 o - o 3 8 - o o 3 8 o o o 3 10 o - o 3 11 o - o 3 7 o o o 3 5 o o o 4 10 o o o 4 10 + o o 4 11 o o - 4 11 + o - 4 9 o + o 5 9 - o + 5 9 o o + 5 8 - o o 5 8 o o o 5 11 o - o 6 10 o o o 6 10 + o o 6 11 o o o 6 11 + o o 6 8 o o o 7 9 - o o 7 9 o o o 7 8 - o o 7 8 o o o 7 10 o o o 8 10 o o o 8 10 + o o 9 11 o - - 9 11 + - - " + }, + { + "local_env": "P6/mmm\nPr (1a) [Ag]12[Ag]3[Pr]4562[Ag]1[Ag@]15[Ag@]6([Ag]34)[Pr]2341[Ag@]15[Ag@@]64[Pr]4785[Ag@]2([Ag@]34[Ag]68)[Ag]17\nAg (2d) [Ag]12[Pr]345[Ag]678[Pr@@]91[Ag]1%10%11[Pr@@]%122[Ag]2%134[Pr]436[Ag]5712[Pr]%11%12%13[Ag]4[Pr@]89%10", + "composition": "Ag2Pr", + "cif_symmetrized": "data_PrAg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrAg2\n_chemical_formula_sum 'Pr1 Ag2'\n_cell_volume 73.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PrAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAg2\n_chemical_formula_sum 'Pr1 Ag2'\n_cell_volume 73.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.33 0.67 0.5 1.0\n Ag Ag2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Pr\nAg 1 3.3\nAg 2 2.8 1 65", + "mbid": "mb-log-kvrh-07815", + "atom_sequences": "Pr Ag Ag", + "atom_sequences_plusplus": "Pr Ag Ag 4.85 4.85 3.62 90 90 120", + "crystal_text_llm": "4.8 4.8 3.6\n90 90 120\nPr\n0.00 0.00 0.00\nAg\n0.33 0.67 0.50\nAg\n0.67 0.33 0.50", + "slices": "Pr Ag Ag 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o + o 1 2 o o o " + }, + { + "local_env": "P6_3/mmc\nMg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg]", + "composition": "Mg2", + "cif_symmetrized": "data_Mg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg2\n_cell_volume 46.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.18\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg2\n_cell_volume 46.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.2", + "mbid": "mb-log-kvrh-07831", + "atom_sequences": "Mg Mg", + "atom_sequences_plusplus": "Mg Mg 3.18 3.18 5.25 90 90 120", + "crystal_text_llm": "3.2 3.2 5.2\n90 90 120\nMg\n0.33 0.67 0.25\nMg\n0.67 0.33 0.75", + "slices": "Mg Mg 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nW (1a) [Pt@@]123[Pt@]45[Pt]672[Pt@]28[Pt]9%105[Pt@@]54[Pt@@]41[Pt]1%113[Pt@@]62[Pt]23%11[Pt]654[W]7912[Pt]8%1036\nPt (1b) [Pt@@]123[Pt@]45[W]672[Pt@]28[W]9%105[Pt@]54[Pt@@]41[W]1%113[Pt@@]62[Pt]23%11[W]654[Pt]7912[Pt]8%1036\nPt (2d) [Pt]12345[Pt]678[Pt]9%104[W@]48[Pt]8%111[Pt]124[W@]24[Pt]%1238[W@]7%11[Pt]356[Pt@@]4%12[W@]%103[Pt@]912", + "composition": "Pt3W", + "cif_symmetrized": "data_Pt3W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pt3W\n_chemical_formula_sum 'Pt6 W2'\n_cell_volume 124.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 4 0.0 0.5 0.25 1.0\n Pt Pt1 2 0.0 0.0 0.5 1.0\n W W2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pt3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 132.73\n_cell_angle_beta 132.73\n_cell_angle_gamma 69.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt3W\n_chemical_formula_sum 'Pt3 W1'\n_cell_volume 62.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.75 0.25 0.5 1.0\n Pt Pt1 1 0.25 0.75 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n W W3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pt\nPt 1 2.8\nPt 2 2.8 1 60\nW 1 2.8 2 60 3 -111", + "mbid": "mb-log-kvrh-07839", + "atom_sequences": "Pt Pt Pt W", + "atom_sequences_plusplus": "Pt Pt Pt W 4.9 4.9 4.9 132 132 69", + "crystal_text_llm": "4.9 4.9 4.9\n132 132 69\nPt\n0.75 0.25 0.50\nPt\n0.25 0.75 0.50\nPt\n0.50 0.50 0.00\nW\n0.00 0.00 0.00", + "slices": "Pt Pt Pt W 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "C222\nLi (1a) [Li][O].[O].[O].[O]\nFe (1b) [O][Fe]([O])([O])[O]\nO (2h) [Si]O[Si]\nSi (2k) [O][Si]([O])([O])[O]\nO (4l) [Li][Fe]O[Si]", + "composition": "FeLiO6Si2", + "cif_symmetrized": "data_LiFe(SiO3)2\n_symmetry_space_group_name_H-M C222\n_cell_length_a 5.37\n_cell_length_b 9.31\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 21\n_chemical_formula_structural LiFe(SiO3)2\n_chemical_formula_sum 'Li2 Fe2 Si4 O12'\n_cell_volume 282.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Fe Fe1 2 0.0 0.5 0.0 1.0\n Si Si2 4 0.25 0.25 0.34 1.0\n O O3 8 0.24 0.39 0.17 1.0\n O O4 4 0.0 0.24 0.5 1.0\n", + "cif_p1": "data_LiFe(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.37\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe(SiO3)2\n_chemical_formula_sum 'Li1 Fe1 Si2 O6'\n_cell_volume 141.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 0.67 1.0\n Fe Fe1 1 0.0 0.5 0.67 1.0\n Si Si2 1 0.5 0.5 0.33 1.0\n Si Si3 1 0.5 0.0 0.0 1.0\n O O4 1 0.21 0.84 0.84 1.0\n O O5 1 0.21 0.37 0.49 1.0\n O O6 1 0.52 0.76 0.17 1.0\n O O7 1 0.48 0.24 0.17 1.0\n O O8 1 0.79 0.63 0.49 1.0\n O O9 1 0.79 0.16 0.84 1.0\n", + "zmatrix": "Li\nFe 1 4.7\nSi 2 3.3 1 45\nSi 3 3.3 2 132 1 152\nO 2 1.9 1 58 3 -162\nO 3 1.6 2 22 5 144\nO 3 1.6 6 110 1 -92\nO 4 1.6 3 3 6 29\nO 3 1.6 1 27 7 142\nO 9 3.2 3 112 1 138", + "mbid": "mb-log-kvrh-07848", + "atom_sequences": "Li Fe Si Si O O O O O O", + "atom_sequences_plusplus": "Li Fe Si Si O O O O O O 5.38 5.37 5.65 90 90 119", + "crystal_text_llm": "5.4 5.4 5.7\n89 90 119\nLi\n1.00 1.00 0.67\nFe\n0.00 0.50 0.67\nSi\n0.50 0.50 0.33\nSi\n0.50 0.00 0.00\nO\n0.21 0.84 0.84\nO\n0.21 0.37 0.49\nO\n0.52 0.76 0.17\nO\n0.48 0.24 0.17\nO\n0.79 0.63 0.49\nO\n0.79 0.16 0.84", + "slices": "Li Fe Si Si O O O O O O 0 8 o o o 0 9 o + o 0 4 + o o 0 5 + + o 1 9 - o o 1 8 - o o 1 5 o o o 1 4 o o o 2 5 o o o 2 6 o o o 2 7 o o o 2 8 o o o 3 4 o - - 3 7 o o o 3 6 o - o 3 9 o o - " + }, + { + "local_env": "I4/mmm\nPd (1a) I[Pd](I)(I)(I)(I)I\nCs (2d) I[Cs].I[Cs].I[Cs].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (2e) II.[Pd]\nI (4h) [Pd]I", + "composition": "Cs2I6Pd", + "cif_symmetrized": "data_Cs2PdI6\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 9.23\n_cell_length_b 9.23\n_cell_length_c 9.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2PdI6\n_chemical_formula_sum 'Cs4 Pd2 I12'\n_cell_volume 795.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.5 0.25 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n I I2 8 0.2 0.2 0.0 1.0\n I I3 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Cs2PdI6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.02\n_cell_length_b 8.02\n_cell_length_c 8.02\n_cell_angle_alpha 108.88\n_cell_angle_beta 109.77\n_cell_angle_gamma 109.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2PdI6\n_chemical_formula_sum 'Cs2 Pd1 I6'\n_cell_volume 397.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.5 0.75 0.25 1.0\n Cs Cs8 1 0.5 0.25 0.75 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n I I1 1 0.0 0.8 0.2 1.0\n I I2 1 0.0 0.35 0.35 1.0\n I I3 1 0.59 0.8 0.8 1.0\n I I4 1 0.0 0.2 0.8 1.0\n I I5 1 0.41 0.2 0.2 1.0\n I I6 1 0.0 0.65 0.65 1.0\n", + "zmatrix": "Cs\nCs 1 6.5\nPd 1 5.2 2 51\nI 1 4.1 3 81 2 -109\nI 3 3.2 4 40 1 107\nI 2 4.1 1 36 5 -89\nI 2 4.1 5 56 6 109\nI 3 2.7 1 51 2 -49\nI 5 2.9 4 70 7 0", + "mbid": "mb-log-kvrh-07886", + "atom_sequences": "Cs Cs Pd I I I I I I", + "atom_sequences_plusplus": "Cs Cs Pd I I I I I I 8.02 8.02 8.02 108 109 109", + "crystal_text_llm": "8.0 8.0 8.0\n108 109 109\nCs\n0.50 0.75 0.25\nCs\n0.50 0.25 0.75\nPd\n0.00 0.00 0.00\nI\n0.00 0.80 0.20\nI\n0.00 0.35 0.35\nI\n0.59 0.80 0.80\nI\n0.00 0.20 0.80\nI\n0.41 0.20 0.20\nI\n0.00 0.65 0.65", + "slices": "Cs Cs Pd I I I I I I 0 8 o o - 0 8 + o o 0 6 o o - 0 6 + + o 0 4 o o o 0 4 + + o 0 7 o + o 0 7 o o o 0 1 o + o 0 1 o o - 0 3 o o o 0 3 + o o 0 5 o o - 0 5 o o o 1 7 o o o 1 7 o o + 1 3 o - o 1 3 + o + 1 6 o o o 1 6 + o o 1 8 o - o 1 8 + o o 1 5 o o o 1 5 o - o 1 4 o o o 1 4 + o + 2 5 - - - 2 6 o o - 2 3 o - o 2 7 o o o 2 4 o o o 2 8 o - - 4 8 o o o " + }, + { + "local_env": "P4_32_12\nTe (4a) [O][Te][O].[O].[O]\nO (8b) [Te]O[Te]", + "composition": "O8Te4", + "cif_symmetrized": "data_TeO2\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 188.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.03 0.03 0.0 1.0\n O O1 8 0.15 0.25 0.81 1.0\n", + "cif_p1": "data_TeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO2\n_chemical_formula_sum 'Te4 O8'\n_cell_volume 188.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te8 1 0.03 0.03 0.0 1.0\n Te Te9 1 0.47 0.53 0.75 1.0\n Te Te10 1 0.53 0.47 0.25 1.0\n Te Te11 1 0.97 0.97 0.5 1.0\n O O0 1 0.25 0.15 0.19 1.0\n O O1 1 0.35 0.75 0.94 1.0\n O O2 1 0.65 0.25 0.44 1.0\n O O3 1 0.75 0.35 0.06 1.0\n O O4 1 0.25 0.65 0.56 1.0\n O O5 1 0.75 0.85 0.69 1.0\n O O6 1 0.15 0.25 0.81 1.0\n O O7 1 0.85 0.75 0.31 1.0\n", + "zmatrix": "Te\nTe 1 6.6\nTe 1 3.8 2 30\nTe 2 3.8 3 60 1 -172\nO 1 1.9 3 22 2 -33\nO 2 1.9 4 104 3 -147\nO 3 1.9 5 85 2 44\nO 3 1.9 5 89 7 104\nO 2 1.9 3 47 7 -148\nO 4 1.9 2 22 6 16\nO 2 2.2 9 85 6 88\nO 4 1.9 3 22 8 16", + "mbid": "mb-log-kvrh-07888", + "atom_sequences": "Te Te Te Te O O O O O O O O", + "atom_sequences_plusplus": "Te Te Te Te O O O O O O O O 4.97 4.97 7.63 90 90 90", + "crystal_text_llm": "5.0 5.0 7.6\n90 90 90\nTe\n0.03 0.03 0.00\nTe\n0.47 0.53 0.75\nTe\n0.53 0.47 0.25\nTe\n0.97 0.97 0.50\nO\n0.25 0.15 0.19\nO\n0.35 0.75 0.94\nO\n0.65 0.25 0.44\nO\n0.75 0.35 0.06\nO\n0.25 0.65 0.56\nO\n0.75 0.85 0.69\nO\n0.15 0.25 0.81\nO\n0.85 0.75 0.31", + "slices": "Te Te Te Te O O O O O O O O 0 7 - o o 0 5 o - - 0 10 o o - 0 4 o o o 1 10 o o o 1 8 o o o 1 5 o o o 1 9 o o o 2 4 o o o 2 7 o o o 2 6 o o o 2 11 o o o 3 11 o o o 3 9 o o o 3 6 o + o 3 8 + o o " + }, + { + "local_env": "P-43m\nAl (1a) [N][Al]([N])([N])[N]\nGa (3c) [N][Ga]([N])[N].[N]\nN (4e) [Al][N]([Ga])([Ga])[Ga]", + "composition": "AlGa3N4", + "cif_symmetrized": "data_AlGa3N4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural AlGa3N4\n_chemical_formula_sum 'Al1 Ga3 N4'\n_cell_volume 91.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Ga Ga1 3 0.0 0.5 0.5 1.0\n N N2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_AlGa3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGa3N4\n_chemical_formula_sum 'Al1 Ga3 N4'\n_cell_volume 91.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.5 0.0 0.5 1.0\n Ga Ga3 1 0.0 0.5 0.5 1.0\n N N4 1 0.76 0.76 0.24 1.0\n N N5 1 0.76 0.24 0.76 1.0\n N N6 1 0.24 0.76 0.76 1.0\n N N7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "Al\nGa 1 3.2\nGa 2 3.2 1 60\nGa 2 3.2 1 60 3 -71\nN 2 2.0 3 91 4 91\nN 3 2.0 5 60 2 -180\nN 4 2.0 5 60 6 74\nN 1 1.9 3 35 2 -35", + "mbid": "mb-log-kvrh-07910", + "atom_sequences": "Al Ga Ga Ga N N N N", + "atom_sequences_plusplus": "Al Ga Ga Ga N N N N 4.51 4.51 4.51 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nAl\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.50\nN\n0.76 0.76 0.24\nN\n0.76 0.24 0.76\nN\n0.24 0.76 0.76\nN\n0.24 0.24 0.24", + "slices": "Al Ga Ga Ga N N N N 0 4 - - o 0 5 - o - 0 6 o - - 0 7 o o o 1 7 o o o 1 6 o o - 1 5 o o - 1 4 o o o 2 6 o - o 2 7 o o o 2 4 o - o 2 5 o o o 3 5 - o o 3 4 - o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "P2_1/m\nAg (2e) Cl[Ag](Cl)(Cl)Cl.Cl[Ag].Cl[Ag]\nCl (2e) Cl[Ag].[Ag].[Ag].[Ag].[Ag].[Ag]", + "composition": "Ag2Cl2", + "cif_symmetrized": "data_AgCl\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 3.93\n_cell_length_b 4.0\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural AgCl\n_chemical_formula_sum 'Ag2 Cl2'\n_cell_volume 87.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.18 0.25 0.22 1.0\n Cl Cl1 2 0.29 0.25 0.74 1.0\n", + "cif_p1": "data_AgCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 4.0\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgCl\n_chemical_formula_sum 'Ag2 Cl2'\n_cell_volume 87.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.82 0.75 0.78 1.0\n Ag Ag1 1 0.18 0.25 0.22 1.0\n Cl Cl2 1 0.29 0.25 0.74 1.0\n Cl Cl3 1 0.71 0.75 0.26 1.0\n", + "zmatrix": "Ag\nAg 1 4.3\nCl 1 2.9 2 42\nCl 2 2.9 1 42 3 180", + "mbid": "mb-log-kvrh-07912", + "atom_sequences": "Ag Ag Cl Cl", + "atom_sequences_plusplus": "Ag Ag Cl Cl 3.93 4.0 5.6 90 95 90", + "crystal_text_llm": "3.9 4.0 5.6\n90 95 90\nAg\n0.82 0.75 0.78\nAg\n0.18 0.25 0.22\nCl\n0.29 0.25 0.74\nCl\n0.71 0.75 0.26", + "slices": "Ag Ag Cl Cl 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Pnma\nMn (4a) [O][Mn]([O])([O])([O])([O])[O]\nO (4c) O=[P]\nO (4c) O=[P]\nP (4c) [O]P(=O)([O])[O]\nNa (4c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [P]O[Mn]", + "composition": "Mn4Na4O16P4", + "cif_symmetrized": "data_NaMnPO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.21\n_cell_length_b 6.98\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NaMnPO4\n_chemical_formula_sum 'Na4 Mn4 P4 O16'\n_cell_volume 332.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.15 0.25 0.47 1.0\n Mn Mn1 4 0.0 0.0 0.0 1.0\n P P2 4 0.18 0.75 0.47 1.0\n O O3 8 0.12 0.57 0.33 1.0\n O O4 4 0.12 0.75 0.76 1.0\n O O5 4 0.15 0.25 0.96 1.0\n", + "cif_p1": "data_NaMnPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 6.98\n_cell_length_c 9.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnPO4\n_chemical_formula_sum 'Na4 Mn4 P4 O16'\n_cell_volume 332.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na16 1 0.03 0.25 0.35 1.0\n Na Na17 1 0.53 0.75 0.15 1.0\n Na Na18 1 0.97 0.75 0.65 1.0\n Na Na19 1 0.47 0.25 0.85 1.0\n Mn Mn24 1 0.5 0.5 0.5 1.0\n Mn Mn25 1 0.0 0.5 0.0 1.0\n Mn Mn26 1 0.5 0.0 0.5 1.0\n Mn Mn27 1 0.0 0.0 0.0 1.0\n P P20 1 0.03 0.75 0.32 1.0\n P P21 1 0.53 0.25 0.18 1.0\n P P22 1 0.97 0.25 0.68 1.0\n P P23 1 0.47 0.75 0.82 1.0\n O O0 1 0.04 0.75 0.15 1.0\n O O1 1 0.54 0.25 0.35 1.0\n O O2 1 0.96 0.25 0.85 1.0\n O O3 1 0.46 0.75 0.65 1.0\n O O4 1 0.83 0.07 0.62 1.0\n O O5 1 0.33 0.93 0.88 1.0\n O O6 1 0.17 0.57 0.38 1.0\n O O7 1 0.67 0.43 0.12 1.0\n O O8 1 0.17 0.93 0.38 1.0\n O O9 1 0.67 0.07 0.12 1.0\n O O10 1 0.83 0.43 0.62 1.0\n O O11 1 0.33 0.57 0.88 1.0\n O O12 1 0.76 0.75 0.88 1.0\n O O13 1 0.26 0.25 0.62 1.0\n O O14 1 0.24 0.25 0.12 1.0\n O O15 1 0.74 0.75 0.38 1.0\n", + "zmatrix": "Na\nNa 1 4.7\nNa 2 5.2 1 84\nNa 3 4.7 1 51 2 180\nMn 1 3.3 3 0 2 21\nMn 2 3.5 1 50 5 -176\nMn 1 3.3 5 64 4 -52\nMn 6 3.5 1 62 7 71\nP 2 3.0 5 60 6 56\nP 1 3.1 5 66 7 -74\nP 4 3.0 5 60 7 72\nP 3 3.1 5 66 4 -54\nO 9 1.6 6 31 2 64\nO 10 1.6 5 31 7 -11\nO 11 1.6 4 56 3 93\nO 12 1.6 5 31 3 81\nO 11 1.5 7 24 15 74\nO 12 1.5 16 108 3 121\nO 9 1.5 5 24 1 -3\nO 10 1.5 2 33 14 -117\nO 9 1.5 13 108 19 119\nO 10 1.5 14 108 20 119\nO 11 1.5 5 24 3 3\nO 12 1.5 4 33 16 117\nO 12 1.6 3 51 18 -88\nO 4 2.4 5 41 7 -51\nO 10 1.6 1 51 6 -32\nO 2 2.4 5 41 3 1", + "mbid": "mb-log-kvrh-07913", + "atom_sequences": "Na Na Na Na Mn Mn Mn Mn P P P P O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Mn Mn Mn Mn P P P P O O O O O O O O O O O O O O O O 5.17 6.98 9.21 90 90 90", + "crystal_text_llm": "5.2 7.0 9.2\n90 90 90\nNa\n0.03 0.25 0.35\nNa\n0.53 0.75 0.15\nNa\n0.97 0.75 0.65\nNa\n0.47 0.25 0.85\nMn\n0.50 0.50 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.00 0.00\nP\n0.03 0.75 0.32\nP\n0.53 0.25 0.18\nP\n0.97 0.25 0.68\nP\n0.47 0.75 0.82\nO\n0.04 0.75 0.15\nO\n0.54 0.25 0.35\nO\n0.96 0.25 0.85\nO\n0.46 0.75 0.65\nO\n0.83 0.07 0.62\nO\n0.33 0.93 0.88\nO\n0.17 0.57 0.38\nO\n0.67 0.43 0.12\nO\n0.17 0.93 0.38\nO\n0.67 0.07 0.12\nO\n0.83 0.43 0.62\nO\n0.33 0.57 0.88\nO\n0.76 0.75 0.88\nO\n0.26 0.25 0.62\nO\n0.24 0.25 0.12\nO\n0.74 0.75 0.38", + "slices": "Na Na Na Na Mn Mn Mn Mn P P P P O O O O O O O O O O O O O O O O 0 13 - o o 0 13 o o o 0 20 o - o 0 26 o o o 0 25 o o o 0 18 o o o 1 12 o o o 1 12 + o o 1 19 o o o 1 21 o + o 1 24 o o - 1 27 o o o 2 22 o o o 2 16 o + o 2 27 o o o 2 24 o o o 2 15 o o o 2 15 + o o 3 17 o - o 3 25 o o o 3 14 - o o 3 14 o o o 3 26 o o + 3 23 o o o 4 25 o o o 4 18 o o o 4 15 o o o 4 13 o o o 4 22 o o o 4 27 o o o 5 14 - o - 5 19 - o o 5 24 - o - 5 26 o o o 5 23 o o - 5 12 o o o 6 20 o - o 6 15 o - o 6 25 o o o 6 27 o - o 6 13 o o o 6 16 o o o 7 24 - - - 7 14 - o - 7 21 - o o 7 17 o - - 7 12 o - o 7 26 o o o 8 27 - o o 8 18 o o o 8 12 o o o 8 20 o o o 9 26 o o o 9 21 o o o 9 19 o o o 9 13 o o o 10 16 o o o 10 22 o o o 10 14 o o o 10 25 + o o 11 23 o o o 11 15 o o o 11 17 o o o 11 24 o o o " + }, + { + "local_env": "I4/mcm\nO (2a) [Sr][Sn@]12O[Sn@]([Sr]1)([Sr]2)[Sr]\nSr (2b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSn (2c) [O][Sn]([O])([O])[O].[O].[O]\nO (4h) O1[Sn]2[Sr][Sn]1[Sr]2", + "composition": "O6Sn2Sr2", + "cif_symmetrized": "data_SrSnO3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 8.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SrSnO3\n_chemical_formula_sum 'Sr4 Sn4 O12'\n_cell_volume 275.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Sn Sn1 4 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.31 0.5 1.0\n O O3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_SrSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.82\n_cell_angle_alpha 119.54\n_cell_angle_beta 119.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSnO3\n_chemical_formula_sum 'Sr2 Sn2 O6'\n_cell_volume 137.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.25 0.75 0.5 1.0\n Sr Sr7 1 0.75 0.25 0.5 1.0\n Sn Sn8 1 0.0 0.0 0.0 1.0\n Sn Sn9 1 0.5 0.5 0.0 1.0\n O O0 1 0.81 0.31 0.0 1.0\n O O1 1 0.69 0.81 0.0 1.0\n O O2 1 0.31 0.19 0.0 1.0\n O O3 1 0.19 0.69 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSn 2 3.5 1 55\nSn 1 3.5 2 55 3 -88\nO 4 2.1 2 64 3 -129\nO 4 2.1 5 90 1 126\nO 3 2.1 4 13 2 -46\nO 4 2.1 1 47 6 -63\nO 3 2.1 2 54 1 -60\nO 4 2.1 1 54 2 -60", + "mbid": "mb-log-kvrh-07914", + "atom_sequences": "Sr Sr Sn Sn O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sn Sn O O O O O O 5.74 5.74 5.82 119 119 90", + "crystal_text_llm": "5.7 5.7 5.8\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nSn\n0.00 0.00 0.00\nSn\n0.50 0.50 0.00\nO\n0.81 0.31 0.00\nO\n0.69 0.81 0.00\nO\n0.31 0.19 0.00\nO\n0.19 0.69 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Sn Sn O O O O O O 0 7 o o o 0 7 o o + 0 4 - o o 0 4 o + + 0 8 o + o 0 8 o o o 0 5 - o o 0 5 o o + 0 6 o + + 0 6 o o o 0 9 - o o 0 9 o o o 1 6 o o o 1 6 + o + 1 7 o - o 1 7 + o + 1 9 o o o 1 9 o - o 1 5 o o + 1 5 o - o 1 8 o o o 1 8 + o o 1 4 o o o 1 4 o o + 2 9 - - - 2 5 - - o 2 4 - o o 2 7 o - o 2 6 o o o 2 8 o o o 3 8 o o - 3 6 o o o 3 7 o o o 3 4 o o o 3 5 o o o 3 9 o o o " + }, + { + "local_env": "P6_422\nCr (3c) [Si]1[Si]2[Si]3[Cr]4567[Si@@]81[Si]([Si]36)[Si][Si@@]24[Si]7[Si]58\nSi (6i) [Si]12[Cr@]34[Cr]562[Cr]271[Si]1[Cr]894[Si]3[Cr@@]39[Si]2[Si]5718[Si]63", + "composition": "Cr3Si6", + "cif_symmetrized": "data_CrSi2\n_symmetry_space_group_name_H-M P6_422\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 181\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr3 Si6'\n_cell_volume 107.07\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+2/3'\n 3 '-y, x-y, z+1/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+2/3'\n 6 'y, -x+y, z+1/3'\n 7 '-y, -x, -z+1/3'\n 8 '-x, -x+y, -z+2/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+1/3'\n 11 'x, x-y, -z+2/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.5 0.33 1.0\n Si Si1 6 0.17 0.33 0.0 1.0\n", + "cif_p1": "data_CrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr3 Si6'\n_cell_volume 107.07\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr6 1 0.0 0.5 0.33 1.0\n Cr Cr7 1 0.5 0.5 0.67 1.0\n Cr Cr8 1 0.5 0.0 0.0 1.0\n Si Si0 1 0.83 0.67 0.0 1.0\n Si Si1 1 0.17 0.83 0.67 1.0\n Si Si2 1 0.67 0.83 0.33 1.0\n Si Si3 1 0.17 0.33 0.0 1.0\n Si Si4 1 0.83 0.17 0.67 1.0\n Si Si5 1 0.33 0.17 0.33 1.0\n", + "zmatrix": "Cr\nCr 1 3.1\nCr 1 4.4 2 78\nSi 3 2.5 1 64 2 -84\nSi 1 2.5 2 54 4 -131\nSi 4 2.5 2 26 1 66\nSi 1 2.5 3 30 4 74\nSi 2 2.5 6 105 3 48\nSi 7 2.5 2 26 3 29", + "mbid": "mb-log-kvrh-07916", + "atom_sequences": "Cr Cr Cr Si Si Si Si Si Si", + "atom_sequences_plusplus": "Cr Cr Cr Si Si Si Si Si Si 4.41 4.41 6.37 90 90 120", + "crystal_text_llm": "4.4 4.4 6.4\n90 90 120\nCr\n0.00 0.50 0.33\nCr\n0.50 0.50 0.67\nCr\n0.50 0.00 0.00\nSi\n0.83 0.67 0.00\nSi\n0.17 0.83 0.67\nSi\n0.67 0.83 0.33\nSi\n0.17 0.33 0.00\nSi\n0.83 0.17 0.67\nSi\n0.33 0.17 0.33", + "slices": "Cr Cr Cr Si Si Si Si Si Si 0 8 - o o 0 8 o + o 0 8 o o o 0 3 - o o 0 4 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 6 o o o 0 7 - o o 1 8 o o o 1 6 o o + 1 4 o - o 1 4 o o o 1 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 5 o o o 1 3 o o + 2 4 o - - 2 3 - - o 2 3 o - o 2 3 o o o 2 8 o o o 2 6 o o o 2 6 o - o 2 6 + o o 2 5 o - o 2 7 o o - 3 6 o o o 3 6 + o o 3 6 + + o 3 5 o o o 3 4 + o - 4 7 - + o 4 7 - o o 4 7 o + o 4 8 o + o 5 8 o o o 5 8 o + o 5 8 + + o 5 7 o + o 6 7 - o - 6 8 o o o " + }, + { + "local_env": "P6_222\nCr (3d) [Si]1[Si]2[Si]3[Cr]4567[Si@]81[Si]([Si]36)[Si][Si@]24[Si]7[Si]58\nSi (6j) [Si]12[Cr@@]34[Cr]562[Cr]271[Si]1[Cr]894[Si]3[Cr@]39[Si]2[Si]5718[Si]63", + "composition": "Cr3Si6", + "cif_symmetrized": "data_CrSi2\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr3 Si6'\n_cell_volume 107.11\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.5 0.17 1.0\n Si Si1 6 0.17 0.33 0.5 1.0\n", + "cif_p1": "data_CrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr3 Si6'\n_cell_volume 107.11\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr6 1 0.5 0.0 0.5 1.0\n Cr Cr7 1 0.0 0.5 0.17 1.0\n Cr Cr8 1 0.5 0.5 0.83 1.0\n Si Si0 1 0.17 0.83 0.83 1.0\n Si Si1 1 0.33 0.17 0.17 1.0\n Si Si2 1 0.83 0.67 0.5 1.0\n Si Si3 1 0.83 0.17 0.83 1.0\n Si Si4 1 0.67 0.83 0.17 1.0\n Si Si5 1 0.17 0.33 0.5 1.0\n", + "zmatrix": "Cr\nCr 1 4.4\nCr 1 3.1 2 78\nSi 3 2.5 2 66 1 -169\nSi 1 2.5 2 30 3 -159\nSi 3 2.5 1 54 5 -55\nSi 1 2.5 3 54 6 100\nSi 6 2.5 2 38 5 91\nSi 5 2.5 3 26 2 -29", + "mbid": "mb-log-kvrh-07917", + "atom_sequences": "Cr Cr Cr Si Si Si Si Si Si", + "atom_sequences_plusplus": "Cr Cr Cr Si Si Si Si Si Si 4.41 4.41 6.37 90 90 120", + "crystal_text_llm": "4.4 4.4 6.4\n90 90 120\nCr\n0.50 0.00 0.50\nCr\n0.00 0.50 0.17\nCr\n0.50 0.50 0.83\nSi\n0.17 0.83 0.83\nSi\n0.33 0.17 0.17\nSi\n0.83 0.67 0.50\nSi\n0.83 0.17 0.83\nSi\n0.67 0.83 0.17\nSi\n0.17 0.33 0.50", + "slices": "Cr Cr Cr Si Si Si Si Si Si 0 3 o - o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o o 0 8 o o o 0 8 o - o 0 8 + o o 0 7 o - o 0 6 o o o 1 4 - o o 1 4 o + o 1 4 o o o 1 3 o o - 1 7 - o o 1 7 - - o 1 7 o o o 1 5 - o o 1 6 - o - 1 8 o o o 2 8 o o o 2 4 o o + 2 3 o - o 2 3 o o o 2 3 + o o 2 6 - o o 2 6 o o o 2 6 o + o 2 5 o o o 2 7 o o + 3 5 - o o 3 6 - + o 3 6 - o o 3 6 o + o 3 4 o + + 4 7 - - o 4 7 o - o 4 7 o o o 4 8 o o o 5 8 o o o 5 8 + o o 5 8 + + o 5 7 o o o 6 7 o - + 6 8 + o o " + }, + { + "local_env": "P-43m\nN (1a) [NH4]\nBr (1b) [H].[H].[H].[H].[Br]\nH (4e) [NH]", + "composition": "BrH4N", + "cif_symmetrized": "data_H4BrN\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural H4BrN\n_chemical_formula_sum 'H4 Br1 N1'\n_cell_volume 67.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 4 0.15 0.15 0.85 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_H4BrN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4BrN\n_chemical_formula_sum 'H4 Br1 N1'\n_cell_volume 67.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H1 1 0.15 0.15 0.85 1.0\n H H2 1 0.15 0.85 0.15 1.0\n H H3 1 0.85 0.15 0.15 1.0\n H H4 1 0.85 0.85 0.85 1.0\n Br Br0 1 0.5 0.5 0.5 1.0\n N N5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "H\nH 1 4.0\nH 1 4.0 2 60\nH 1 4.0 2 60 3 71\nBr 1 2.5 2 35 3 35\nN 5 3.5 1 71 2 -60", + "mbid": "mb-log-kvrh-07925", + "atom_sequences": "H H H H Br N", + "atom_sequences_plusplus": "H H H H Br N 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nH\n0.15 0.15 0.85\nH\n0.15 0.85 0.15\nH\n0.85 0.15 0.15\nH\n0.85 0.85 0.85\nBr\n0.50 0.50 0.50\nN\n0.00 0.00 0.00", + "slices": "H H H H Br N 0 5 o o + 0 4 o o o 1 5 o + o 1 4 o o o 2 5 + o o 2 4 o o o 3 5 + + + 3 4 o o o " + }, + { + "local_env": "P6_3mc\nP (2b) [B][P]([B])([B])[B]\nB (2b) [P][B]([P])([P])[P]", + "composition": "B2P2", + "cif_symmetrized": "data_BP\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural BP\n_chemical_formula_sum 'B2 P2'\n_cell_volume 46.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.33 0.67 0.0 1.0\n P P1 2 0.33 0.67 0.37 1.0\n", + "cif_p1": "data_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B2 P2'\n_cell_volume 46.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.0 1.0\n P P2 1 0.67 0.33 0.87 1.0\n P P3 1 0.33 0.67 0.37 1.0\n", + "zmatrix": "B\nB 1 3.2\nP 1 2.0 2 145\nP 1 2.0 2 35 3 0", + "mbid": "mb-log-kvrh-07927", + "atom_sequences": "B B P P", + "atom_sequences_plusplus": "B B P P 3.2 3.2 5.3 90 90 120", + "crystal_text_llm": "3.2 3.2 5.3\n90 90 120\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.00\nP\n0.67 0.33 0.87\nP\n0.33 0.67 0.37", + "slices": "B B P P 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o - 1 2 o o - 1 2 o + - 1 3 o o o " + }, + { + "local_env": "I4_1/amd\nN (2b) [Mo]1[Mo][Mo]2[N]3([Mo]1[Mo]3)[Mo]2\nMo (4e) [N][Mo]([Mo])([Mo])([N])[N]", + "composition": "Mo4N2", + "cif_symmetrized": "data_Mo2N\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Mo2N\n_chemical_formula_sum 'Mo8 N4'\n_cell_volume 146.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 8 0.0 0.0 0.24 1.0\n N N1 4 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mo2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 5.04\n_cell_angle_alpha 115.0\n_cell_angle_beta 115.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2N\n_chemical_formula_sum 'Mo4 N2'\n_cell_volume 73.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo2 1 0.36 0.11 0.73 1.0\n Mo Mo3 1 0.11 0.36 0.23 1.0\n Mo Mo4 1 0.89 0.64 0.77 1.0\n Mo Mo5 1 0.64 0.89 0.27 1.0\n N N0 1 0.62 0.38 0.25 1.0\n N N1 1 0.38 0.62 0.75 1.0\n", + "zmatrix": "Mo\nMo 1 2.9\nMo 1 3.0 2 62\nMo 3 2.9 2 60 1 -180\nN 3 2.1 2 44 4 -56\nN 2 2.1 1 47 3 -53", + "mbid": "mb-log-kvrh-07930", + "atom_sequences": "Mo Mo Mo Mo N N", + "atom_sequences_plusplus": "Mo Mo Mo Mo N N 4.26 4.26 5.04 115 115 90", + "crystal_text_llm": "4.3 4.3 5.0\n114 114 90\nMo\n0.36 0.11 0.73\nMo\n0.11 0.36 0.23\nMo\n0.89 0.64 0.77\nMo\n0.64 0.89 0.27\nN\n0.62 0.38 0.25\nN\n0.38 0.62 0.75", + "slices": "Mo Mo Mo Mo N N 0 5 o o o 0 5 o - o 0 4 o o + 1 4 - o o 1 4 o o o 1 5 o o o 2 4 o o o 2 5 o o o 2 5 + o o 3 5 o o - 3 4 o + o 3 4 o o o " + }, + { + "local_env": "R3m\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nS (1a) [Zn]S([Zn])([Zn])[Zn]", + "composition": "S6Zn6", + "cif_symmetrized": "data_ZnS\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 56.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn18 S18'\n_cell_volume 729.86\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.0 0.17 1.0\n Zn Zn2 3 0.0 0.0 0.28 1.0\n Zn Zn3 3 0.0 0.0 0.39 1.0\n Zn Zn4 3 0.0 0.0 0.56 1.0\n Zn Zn5 3 0.0 0.0 0.78 1.0\n S S6 3 0.0 0.0 0.04 1.0\n S S7 3 0.0 0.0 0.21 1.0\n S S8 3 0.0 0.0 0.32 1.0\n S S9 3 0.0 0.0 0.43 1.0\n S S10 3 0.0 0.0 0.6 1.0\n S S11 3 0.0 0.0 0.82 1.0\n", + "cif_p1": "data_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 19.01\n_cell_length_b 19.01\n_cell_length_c 19.01\n_cell_angle_alpha 11.64\n_cell_angle_beta 11.64\n_cell_angle_gamma 11.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn6 S6'\n_cell_volume 243.29\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.56 0.56 0.56 1.0\n Zn Zn1 1 0.17 0.17 0.17 1.0\n Zn Zn2 1 0.39 0.39 0.39 1.0\n Zn Zn3 1 0.28 0.28 0.28 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.78 0.78 0.78 1.0\n S S6 1 0.6 0.6 0.6 1.0\n S S7 1 0.04 0.04 0.04 1.0\n S S8 1 0.43 0.43 0.43 1.0\n S S9 1 0.21 0.21 0.21 1.0\n S S10 1 0.32 0.32 0.32 1.0\n S S11 1 0.82 0.82 0.82 1.0\n", + "zmatrix": "Zn\nZn 1 22.0\nZn 1 9.4 2 0\nZn 2 6.3 3 0 1 90\nZn 2 9.4 4 180 3 90\nZn 1 12.6 3 180 4 0\nS 1 2.4 6 0 3 -90\nS 5 2.4 2 0 4 -90\nS 3 2.4 1 0 4 -90\nS 2 2.4 4 0 8 90\nS 4 2.4 3 0 10 -90\nS 6 2.4 7 180 1 -90", + "mbid": "mb-log-kvrh-07937", + "atom_sequences": "Zn Zn Zn Zn Zn Zn S S S S S S", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn S S S S S S 19.01 19.01 19.01 11 11 11", + "crystal_text_llm": "19.0 19.0 19.0\n11 11 11\nZn\n0.56 0.56 0.56\nZn\n0.17 0.17 0.17\nZn\n0.39 0.39 0.39\nZn\n0.28 0.28 0.28\nZn\n0.00 0.00 0.00\nZn\n0.78 0.78 0.78\nS\n0.60 0.60 0.60\nS\n0.04 0.04 0.04\nS\n0.43 0.43 0.43\nS\n0.21 0.21 0.21\nS\n0.32 0.32 0.32\nS\n0.82 0.82 0.82", + "slices": "Zn Zn Zn Zn Zn Zn S S S S S S 0 9 o o + 0 9 o + o 0 9 + o o 0 6 o o o 1 11 - - o 1 11 - o - 1 11 o - - 1 9 o o o 2 7 o o + 2 7 o + o 2 7 + o o 2 8 o o o 3 6 o - o 3 6 - o o 3 6 o o - 3 10 o o o 4 10 o - o 4 10 - o o 4 10 o o - 4 7 o o o 5 8 o o + 5 8 o + o 5 8 + o o 5 11 o o o " + }, + { + "local_env": "Cm\nHf (1a) F[Hf](F)(F)(F)(F)F.[F]\nF (1a) F[Hf](F)(F)(F)F.[Na].[Na].[Na]\nF (1a) F[Hf](F)(F)F.[Na].[Na].[Na]\nF (1a) F[Hf](F)(F)F.[Na].[Na].[Na]\nNa (1a) F[Na].[F].[F].[F].[F].[F].[F]\nF (2b) F[Hf](F)(F)(F)F.F[Na].[Na]\nF (2b) F[Hf](F)(F)F.F[Na].[Na].[Na]\nNa (2b) F[Na].[F].[F].[F].[F].[F].[F]", + "composition": "F7HfNa3", + "cif_symmetrized": "data_Na3HfF7\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 7.7\n_cell_length_b 7.82\n_cell_length_c 6.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 124.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Na3HfF7\n_chemical_formula_sum 'Na6 Hf2 F14'\n_cell_volume 312.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.49 0.27 0.49 1.0\n Na Na1 2 0.01 0.5 0.04 1.0\n Hf Hf2 2 0.05 0.0 0.03 1.0\n F F3 4 0.13 0.23 0.23 1.0\n F F4 4 0.35 0.32 0.75 1.0\n F F5 2 0.15 0.0 0.79 1.0\n F F6 2 0.35 0.5 0.15 1.0\n F F7 2 0.37 0.0 0.29 1.0\n", + "cif_p1": "data_Na3HfF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 6.27\n_cell_angle_alpha 113.25\n_cell_angle_beta 113.25\n_cell_angle_gamma 90.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3HfF7\n_chemical_formula_sum 'Na3 Hf1 F7'\n_cell_volume 156.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na8 1 0.24 0.77 0.51 1.0\n Na Na9 1 0.49 0.49 0.96 1.0\n Na Na10 1 0.77 0.24 0.51 1.0\n Hf Hf7 1 0.95 0.95 0.97 1.0\n F F0 1 0.15 0.15 0.85 1.0\n F F1 1 0.1 0.65 0.77 1.0\n F F2 1 0.33 0.98 0.25 1.0\n F F3 1 0.65 0.1 0.77 1.0\n F F4 1 0.63 0.63 0.71 1.0\n F F5 1 0.98 0.33 0.25 1.0\n F F6 1 0.85 0.85 0.21 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 2 3.6 1 72\nHf 2 3.5 1 62 3 67\nF 2 2.3 1 109 3 -104\nF 1 2.4 2 41 5 47\nF 1 2.5 4 93 6 170\nF 3 2.4 2 41 5 -47\nF 4 2.1 2 38 1 -41\nF 3 2.5 9 110 4 -63\nF 7 3.0 10 33 9 133", + "mbid": "mb-log-kvrh-07938", + "atom_sequences": "Na Na Na Hf F F F F F F F", + "atom_sequences_plusplus": "Na Na Na Hf F F F F F F F 5.49 5.49 6.27 113 113 90", + "crystal_text_llm": "5.5 5.5 6.3\n113 113 90\nNa\n0.24 0.77 0.51\nNa\n0.49 0.49 0.96\nNa\n0.77 0.24 0.51\nHf\n0.95 0.95 0.97\nF\n0.15 0.15 0.85\nF\n0.10 0.65 0.77\nF\n0.33 0.98 0.25\nF\n0.65 0.10 0.77\nF\n0.63 0.63 0.71\nF\n0.98 0.33 0.25\nF\n0.85 0.85 0.21", + "slices": "Na Na Na Hf F F F F F F F 0 9 - o o 0 5 o o o 0 10 - o o 0 4 o + o 0 8 o o o 0 6 o o o 0 7 o + o 1 4 o o o 1 5 o o o 1 7 o o o 1 8 o o o 1 10 o o + 2 6 o - o 2 7 o o o 2 8 o o o 2 10 o - o 2 4 + o o 2 9 o o o 2 5 + o o 3 8 o o o 3 10 o o + 3 7 o + o 3 9 o + + 3 5 + o o 3 4 + + o 3 6 + o + 4 7 - o o 4 5 o - o 5 8 - o o 5 6 o o + 6 10 - o o 6 9 - + o 7 8 o - o 7 9 o o + 8 10 o o + 9 10 o - o " + }, + { + "local_env": "P6_3/mmc\nTi (2d) [Pt]1234[Pt]567[Pt]891[Ti]1%1045[Pt]45%11[Pt@@]%122[Pt@@]34[Pt@]27[Pt@]36[Pt@]48[Pt@]9%12[Pt]154[Pt]%10%1123\nPt (6h) [Pt]12345[Pt]678[Pt]9%103[Ti]356[Pt@]56[Ti]%11%124[Pt]4%131[Pt]12%11[Ti@@]95[Pt@]%101[Pt@@]8%13[Ti@]74[Pt@]36%12", + "composition": "Pt6Ti2", + "cif_symmetrized": "data_TiPt3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiPt3\n_chemical_formula_sum 'Ti2 Pt6'\n_cell_volume 123.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.33 0.67 0.75 1.0\n Pt Pt1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_TiPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPt3\n_chemical_formula_sum 'Ti2 Pt6'\n_cell_volume 123.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.75 1.0\n Ti Ti1 1 0.67 0.33 0.25 1.0\n Pt Pt2 1 0.17 0.33 0.25 1.0\n Pt Pt3 1 0.67 0.83 0.25 1.0\n Pt Pt4 1 0.17 0.83 0.25 1.0\n Pt Pt5 1 0.83 0.67 0.75 1.0\n Pt Pt6 1 0.33 0.17 0.75 1.0\n Pt Pt7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 4.0\nPt 1 2.8 2 45\nPt 1 2.8 3 60 2 55\nPt 1 2.8 4 60 3 -71\nPt 2 2.8 4 60 1 -55\nPt 2 2.8 3 60 6 55\nPt 2 2.8 6 60 7 -71", + "mbid": "mb-log-kvrh-07940", + "atom_sequences": "Ti Ti Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ti Ti Pt Pt Pt Pt Pt Pt 5.61 5.61 4.52 90 90 120", + "crystal_text_llm": "5.6 5.6 4.5\n90 90 119\nTi\n0.33 0.67 0.75\nTi\n0.67 0.33 0.25\nPt\n0.17 0.33 0.25\nPt\n0.67 0.83 0.25\nPt\n0.17 0.83 0.25\nPt\n0.83 0.67 0.75\nPt\n0.33 0.17 0.75\nPt\n0.83 0.17 0.75", + "slices": "Ti Ti Pt Pt Pt Pt Pt Pt 0 2 o o o 0 2 o o + 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "C2/m\nO (1a) [P]O[P]\nCo (2h) [O][Co]([O])([O])([O])([O])[O]\nP (2i) [O]P(=O)([O])[O]\nO (2i) [P]O[Co].[Co]\nO (4j) [P]O[Co]", + "composition": "Co2O7P2", + "cif_symmetrized": "data_Co2P2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.57\n_cell_length_b 8.41\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Co2P2O7\n_chemical_formula_sum 'Co4 P4 O14'\n_cell_volume 244.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.0 0.31 0.5 1.0\n P P1 4 0.22 0.0 0.91 1.0\n O O2 8 0.23 0.15 0.72 1.0\n O O3 4 0.12 0.5 0.79 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Co2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 5.34\n_cell_length_c 5.34\n_cell_angle_alpha 103.94\n_cell_angle_beta 98.1\n_cell_angle_gamma 98.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2P2O7\n_chemical_formula_sum 'Co2 P2 O7'\n_cell_volume 122.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co9 1 0.5 0.31 0.69 1.0\n Co Co10 1 0.5 0.69 0.31 1.0\n P P7 1 0.91 0.22 0.22 1.0\n P P8 1 0.09 0.78 0.78 1.0\n O O0 1 0.0 0.0 0.0 1.0\n O O1 1 0.28 0.62 0.93 1.0\n O O2 1 0.72 0.07 0.38 1.0\n O O3 1 0.72 0.38 0.07 1.0\n O O4 1 0.79 0.62 0.62 1.0\n O O5 1 0.21 0.38 0.38 1.0\n O O6 1 0.28 0.93 0.62 1.0\n", + "zmatrix": "Co\nCo 1 3.2\nP 2 3.3 1 61\nP 1 3.3 2 61 3 180\nO 1 3.9 2 66 3 -77\nO 4 1.5 1 37 2 -148\nO 3 1.5 1 37 5 -74\nO 3 1.5 2 37 7 130\nO 2 2.1 1 41 3 -73\nO 1 2.1 2 41 5 -30\nO 4 1.5 2 37 6 130", + "mbid": "mb-log-kvrh-07941", + "atom_sequences": "Co Co P P O O O O O O O", + "atom_sequences_plusplus": "Co Co P P O O O O O O O 4.55 5.34 5.34 103 98 98", + "crystal_text_llm": "4.5 5.3 5.3\n103 98 98\nCo\n0.50 0.31 0.69\nCo\n0.50 0.69 0.31\nP\n0.91 0.22 0.22\nP\n0.09 0.78 0.78\nO\n0.00 0.00 0.00\nO\n0.28 0.62 0.93\nO\n0.72 0.07 0.38\nO\n0.72 0.38 0.07\nO\n0.79 0.62 0.62\nO\n0.21 0.38 0.38\nO\n0.28 0.93 0.62", + "slices": "Co Co P P O O O O O O O 0 10 o - o 0 9 o o o 0 5 o o o 0 6 o o o 0 8 o o o 0 7 o o + 1 5 o o - 1 9 o o o 1 10 o o o 1 7 o o o 1 8 o o o 1 6 o + o 2 6 o o o 2 7 o o o 2 4 + o o 2 9 + o o 3 8 - o o 3 4 o + + 3 5 o o o 3 10 o o o " + }, + { + "local_env": "P-62m\nTl (1b) [Mg][Tl]([Mg])[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]\nTl (2c) [Mg][Tl]([Mg])[Mg].[Mg][Tl]([Mg])[Mg].[Mg][Tl]([Mg])[Mg]\nMg (3f) [Mg][Tl]1[Mg][Tl]([Mg])[Mg][Tl]([Mg]1)[Mg].[Mg][Tl]([Mg])[Mg]\nMg (3g) [Mg][Tl]1[Mg][Tl]([Mg]1)[Mg][Tl]1[Mg][Tl]2[Mg][Tl]([Mg]1)[Mg]2.[Mg]", + "composition": "Mg6Tl3", + "cif_symmetrized": "data_Mg2Tl\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.36\n_cell_length_b 8.36\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Mg2Tl\n_chemical_formula_sum 'Mg6 Tl3'\n_cell_volume 216.67\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.29 0.0 1.0\n Mg Mg1 3 0.0 0.63 0.5 1.0\n Tl Tl2 2 0.33 0.67 0.0 1.0\n Tl Tl3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.36\n_cell_length_b 8.36\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Tl\n_chemical_formula_sum 'Mg6 Tl3'\n_cell_volume 216.67\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.29 0.0 0.0 1.0\n Mg Mg1 1 0.37 0.37 0.5 1.0\n Mg Mg2 1 0.0 0.29 0.0 1.0\n Mg Mg3 1 0.63 0.0 0.5 1.0\n Mg Mg4 1 0.0 0.63 0.5 1.0\n Mg Mg5 1 0.71 0.71 0.0 1.0\n Tl Tl6 1 0.33 0.67 0.0 1.0\n Tl Tl7 1 0.0 0.0 0.5 1.0\n Tl Tl8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nMg 2 3.3 1 77\nMg 1 3.4 2 86 3 -174\nMg 3 3.4 2 86 1 174\nMg 2 3.4 3 102 1 99\nTl 6 3.0 3 30 5 -32\nTl 1 3.0 3 46 2 81\nTl 1 3.0 6 30 2 -122", + "mbid": "mb-log-kvrh-07958", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Tl Tl Tl", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Tl Tl Tl 8.36 8.36 3.58 90 90 120", + "crystal_text_llm": "8.4 8.4 3.6\n90 90 119\nMg\n0.29 0.00 0.00\nMg\n0.37 0.37 0.50\nMg\n0.00 0.29 0.00\nMg\n0.63 0.00 0.50\nMg\n0.00 0.63 0.50\nMg\n0.71 0.71 0.00\nTl\n0.33 0.67 0.00\nTl\n0.00 0.00 0.50\nTl\n0.67 0.33 0.00", + "slices": "Mg Mg Mg Mg Mg Mg Tl Tl Tl 0 4 o - - 0 4 o - o 0 7 o o - 0 7 o o o 0 1 o o - 0 1 o o o 0 6 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 8 o o o 1 2 o o o 1 2 o o + 1 7 o o o 1 6 o o o 1 6 o o + 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 1 o o + 2 3 - o - 2 3 - o o 2 4 o o - 2 4 o o o 2 8 - o o 2 7 o o - 2 7 o o o 2 2 o o + 2 6 o o o 3 6 o - o 3 6 o - + 3 8 o o o 3 8 o o + 3 5 o - o 3 5 o - + 3 3 o o + 3 7 + o o 4 8 - o o 4 8 - o + 4 5 - o o 4 5 - o + 4 7 o + o 4 6 o o o 4 6 o o + 4 4 o o + 5 6 o o o 5 8 o o o 5 7 + + - 5 7 + + o 5 5 o o + 6 6 o o + 8 8 o o + " + }, + { + "local_env": "P6_3/mmc\nC (2a) [V]1[V][V]2C34[V]1[V]3[V]24\nIn (2d) [In]1[V@]23[In]4[V@@]51[V]167[V]895[In]7[V]2([V@@]23[In]8[In]92)([In]41)[In]6\nV (4f) [C][V]([C])[C]", + "composition": "C2In2V4", + "cif_symmetrized": "data_V2InC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 13.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural V2InC\n_chemical_formula_sum 'V4 In2 C2'\n_cell_volume 107.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.33 0.67 0.08 1.0\n In In1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 13.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2InC\n_chemical_formula_sum 'V4 In2 C2'\n_cell_volume 107.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.33 0.67 0.08 1.0\n V V3 1 0.33 0.67 0.42 1.0\n V V4 1 0.67 0.33 0.58 1.0\n V V5 1 0.67 0.33 0.92 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "V\nV 1 4.7\nV 2 2.7 1 140\nV 3 4.7 2 140 1 180\nIn 3 2.9 4 37 2 0\nIn 1 2.9 2 37 3 0\nC 1 2.0 6 99 2 -131\nC 2 2.0 3 48 6 90", + "mbid": "mb-log-kvrh-07972", + "atom_sequences": "V V V V In In C C", + "atom_sequences_plusplus": "V V V V In In C C 3.02 3.02 13.61 90 90 120", + "crystal_text_llm": "3.0 3.0 13.6\n90 90 119\nV\n0.33 0.67 0.08\nV\n0.33 0.67 0.42\nV\n0.67 0.33 0.58\nV\n0.67 0.33 0.92\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "V V V V In In C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pnma\nSn (4c) [Ni]1234[Sc@]56[Sc@@]73[Ni]385[Sn@@]54[Ni]49%10[Sc@@]%111[Sc@]24[Ni@]75[Sc@]8%10[Sc]639%11\nSc (4c) [Ni]12[Sn@]34[Sc@]51[Ni]3[Sn@]13[Sc]6784[Sn@]42[Ni@]51[Sn@]12[Ni]564[Sn]4[Ni@@]67[Sc]7254[Ni]381[Sn]67\nNi (4c) [Sc]12[Sc@@]34[Sn@]52[Ni]2678[Sn@@]91[Sc]7[Sc@@]15[Sc]5746[Sn@@]32[Sc@@]95[Sn@]817", + "composition": "Ni4Sc4Sn4", + "cif_symmetrized": "data_ScNiSn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.67\n_cell_length_b 4.37\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScNiSn\n_chemical_formula_sum 'Sc4 Ni4 Sn4'\n_cell_volume 219.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.01 0.25 0.29 1.0\n Ni Ni1 4 0.21 0.75 0.08 1.0\n Sn Sn2 4 0.2 0.25 0.91 1.0\n", + "cif_p1": "data_ScNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 6.67\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiSn\n_chemical_formula_sum 'Sc4 Ni4 Sn4'\n_cell_volume 219.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.75 0.99 0.29 1.0\n Sc Sc1 1 0.25 0.01 0.71 1.0\n Sc Sc2 1 0.75 0.49 0.21 1.0\n Sc Sc3 1 0.25 0.51 0.79 1.0\n Ni Ni4 1 0.75 0.71 0.58 1.0\n Ni Ni5 1 0.25 0.29 0.42 1.0\n Ni Ni6 1 0.75 0.21 0.92 1.0\n Ni Ni7 1 0.25 0.79 0.08 1.0\n Sn Sn8 1 0.75 0.8 0.91 1.0\n Sn Sn9 1 0.25 0.2 0.09 1.0\n Sn Sn10 1 0.75 0.3 0.59 1.0\n Sn Sn11 1 0.25 0.7 0.41 1.0\n", + "zmatrix": "Sc\nSc 1 7.6\nSc 1 3.4 2 40\nSc 2 3.4 3 63 1 0\nNi 1 2.9 4 24 3 -77\nNi 2 2.9 3 24 4 77\nNi 2 3.0 4 58 5 70\nNi 1 3.0 3 58 6 -70\nSn 5 2.6 4 66 7 -80\nSn 6 2.6 3 66 8 80\nSn 6 2.5 7 31 5 52\nSn 5 2.5 8 31 6 -52", + "mbid": "mb-log-kvrh-07989", + "atom_sequences": "Sc Sc Sc Sc Ni Ni Ni Ni Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sc Sc Sc Sc Ni Ni Ni Ni Sn Sn Sn Sn 4.37 6.67 7.53 90 90 90", + "crystal_text_llm": "4.4 6.7 7.5\n90 90 90\nSc\n0.75 0.99 0.29\nSc\n0.25 0.01 0.71\nSc\n0.75 0.49 0.21\nSc\n0.25 0.51 0.79\nNi\n0.75 0.71 0.58\nNi\n0.25 0.29 0.42\nNi\n0.75 0.21 0.92\nNi\n0.25 0.79 0.08\nSn\n0.75 0.80 0.91\nSn\n0.25 0.20 0.09\nSn\n0.75 0.30 0.59\nSn\n0.25 0.70 0.41", + "slices": "Sc Sc Sc Sc Ni Ni Ni Ni Sn Sn Sn Sn 0 7 o o o 0 7 + o o 0 11 o o o 0 11 + o o 0 9 o + o 0 9 + + o 0 5 o + o 0 5 + + o 0 2 o o o 0 2 o + o 0 8 o o - 0 4 o o o 0 6 o + - 0 10 o + o 1 4 - - o 1 4 o - o 1 8 - - o 1 8 o - o 1 10 - o o 1 10 o o o 1 6 - o o 1 6 o o o 1 11 o - o 1 7 o - + 1 3 o - o 1 3 o o o 1 5 o o o 1 9 o o + 2 9 o o o 2 9 + o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 11 o o o 2 11 + o o 2 6 o o - 2 10 o o o 2 8 o o - 2 4 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 8 - o o 3 8 o o o 3 5 o o o 3 9 o o + 3 11 o o o 3 7 o o + 4 11 o o o 4 11 + o o 4 10 o o o 4 8 o o o 5 10 - o o 5 10 o o o 5 9 o o o 5 11 o o o 6 9 o o + 6 9 + o + 6 8 o - o 6 10 o o o 7 8 - o - 7 8 o o - 7 11 o o o 7 9 o + o " + }, + { + "local_env": "P2/m\nNb (3a) [Rh]1234[Rh]567[Nb@]83[Rh]39%10[Nb@]%112[Rh@@]21[Rh@@]16[Nb@@]67[Rh]78%10[Nb]8453[Rh]39%11[Nb@]21[Rh]6783\nRh (3e) [Nb]1234[Nb]567[Rh@]83[Nb]39%10[Rh@]%112[Nb@@]21[Nb@@]16[Rh@@]67[Nb]78%10[Rh]8453[Nb]39%11[Rh@]21[Nb]6783\nNb (6m) [Rh@@]123[Rh@@]45[Nb@]61[Rh]178[Nb@@]95[Rh]5%10%11[Nb@@]24[Rh]245[Nb@]53[Rh]361[Rh]125[Rh]79%10[Nb]8%11431\nRh (6n) [Nb]1234[Nb]567[Rh@]83[Nb]39%10[Rh@]%112[Nb@@]21[Nb@@]16[Rh@]67[Nb]789[Rh]8453[Nb]3%112[Nb]168[Rh@]%1073", + "composition": "Nb9Rh9", + "cif_symmetrized": "data_NbRh\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 4.9\n_cell_length_b 2.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural NbRh\n_chemical_formula_sum 'Nb3 Rh3'\n_cell_volume 96.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.25 0.0 0.67 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n Rh Rh2 2 0.26 0.5 0.33 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_NbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87\n_cell_length_b 4.9\n_cell_length_c 20.66\n_cell_angle_alpha 90.36\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRh\n_chemical_formula_sum 'Nb9 Rh9'\n_cell_volume 290.38\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.97 0.78 1.0\n Nb Nb1 1 0.0 0.33 0.67 1.0\n Nb Nb2 1 0.0 0.03 0.22 1.0\n Nb Nb3 1 0.0 0.37 0.89 1.0\n Nb Nb4 1 0.0 0.7 0.56 1.0\n Nb Nb5 1 0.0 0.0 0.0 1.0\n Nb Nb6 1 0.0 0.67 0.33 1.0\n Nb Nb7 1 0.0 0.63 0.11 1.0\n Nb Nb8 1 0.0 0.3 0.44 1.0\n Rh Rh9 1 0.5 0.17 0.33 1.0\n Rh Rh10 1 0.5 0.81 0.44 1.0\n Rh Rh11 1 0.5 0.52 0.22 1.0\n Rh Rh12 1 0.5 0.86 0.89 1.0\n Rh Rh13 1 0.5 0.83 0.67 1.0\n Rh Rh14 1 0.5 0.48 0.78 1.0\n Rh Rh15 1 0.5 0.14 0.11 1.0\n Rh Rh16 1 0.5 0.19 0.56 1.0\n Rh Rh17 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 3.9\nNb 2 9.3 1 135\nNb 1 3.8 2 74 3 -180\nNb 2 2.9 1 88 4 -180\nNb 3 4.6 5 156 2 180\nNb 3 3.9 5 28 2 -180\nNb 3 3.8 6 54 7 0\nNb 7 2.9 5 40 2 0\nRh 9 2.8 3 31 7 -90\nRh 5 2.8 7 35 9 114\nRh 8 2.8 3 48 7 44\nRh 1 2.8 4 48 2 -136\nRh 5 2.8 1 31 2 -90\nRh 4 2.8 1 48 2 44\nRh 3 2.8 8 48 6 44\nRh 9 2.8 2 35 5 114\nRh 8 2.8 6 47 16 91", + "mbid": "mb-log-kvrh-08007", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Rh Rh Rh Rh Rh Rh Rh Rh Rh 2.87 4.9 20.66 90 90 90", + "crystal_text_llm": "2.9 4.9 20.7\n90 90 90\nNb\n0.00 0.97 0.78\nNb\n0.00 0.33 0.67\nNb\n0.00 0.03 0.22\nNb\n0.00 0.37 0.89\nNb\n0.00 0.70 0.56\nNb\n0.00 0.00 0.00\nNb\n0.00 0.67 0.33\nNb\n0.00 0.63 0.11\nNb\n0.00 0.30 0.44\nRh\n0.50 0.17 0.33\nRh\n0.50 0.81 0.44\nRh\n0.50 0.52 0.22\nRh\n0.50 0.86 0.89\nRh\n0.50 0.83 0.67\nRh\n0.50 0.48 0.78\nRh\n0.50 0.14 0.11\nRh\n0.50 0.19 0.56\nRh\n0.50 0.50 0.00", + "slices": "Nb Nb Nb Rh Rh Rh 0 3 o o o 0 3 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 0 + o o 0 1 o o - 0 2 + + o 1 5 o o o 1 5 + o o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 4 o + + 1 4 + + + 1 1 + o o 1 2 + + o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 o o o 2 3 - o + 2 3 o o + 2 2 + o o 3 3 + o o 3 4 o o o 3 5 o o - 4 4 + o o 4 5 o o o 5 5 + o o " + }, + { + "local_env": "P3m1\nTm (1a) [Se][Tm]([Se])([Se])([Se])([Se])[Se]\nSe (1b) [Se]1[Cu]2[Tm@]34[Cu]1[Tm@@]14[Tm@]23[Cu]1\nSe (1c) [Cu][Se][Tm].[Tm][Tm]\nCu (1c) [Se][Cu]([Se])([Se])[Se]", + "composition": "CuSe2Tm", + "cif_symmetrized": "data_TmCuSe2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural TmCuSe2\n_chemical_formula_sum 'Tm1 Cu1 Se2'\n_cell_volume 90.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.8 1.0\n Cu Cu1 1 0.67 0.33 0.18 1.0\n Se Se2 1 0.33 0.67 0.07 1.0\n Se Se3 1 0.67 0.33 0.57 1.0\n", + "cif_p1": "data_TmCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCuSe2\n_chemical_formula_sum 'Tm1 Cu1 Se2'\n_cell_volume 90.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.8 1.0\n Cu Cu1 1 0.67 0.33 0.18 1.0\n Se Se2 1 0.33 0.67 0.07 1.0\n Se Se3 1 0.67 0.33 0.57 1.0\n", + "zmatrix": "Tm\nCu 1 4.6\nSe 2 2.5 1 91\nSe 2 2.4 1 31 3 124", + "mbid": "mb-log-kvrh-08013", + "atom_sequences": "Tm Cu Se Se", + "atom_sequences_plusplus": "Tm Cu Se Se 4.05 4.05 6.38 90 90 120", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 119\nTm\n0.00 0.00 0.80\nCu\n0.67 0.33 0.18\nSe\n0.33 0.67 0.07\nSe\n0.67 0.33 0.57", + "slices": "Tm Cu Se Se 0 2 - - + 0 2 o - + 0 2 o o + 0 3 - o o 0 3 - - o 0 3 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "I4/mmm\nGa (1a) [Ga]12[Ti]345[Ti@]67[Ti@@]85[Ti]592[Ti@@]24[Ti@]43[Ti@]3%10[Ti]%111([Ti@]6([Ti@]85%11)[Ti@@]74%10)[Ti@@]923\nTi (1b) [Ti]1[Ti][Ti]234[Ti]561[Ga]1[Ti]736([Ga]25)[Ga]4[Ti]2[Ti]1[Ti]1[Ga]7[Ti]21\nTi (2d) [Ga]12[Ti@@]34[Ti]561[Ga]1[Ti@]76[Ti@@]68[Ti]9%102[Ga]3[Ti@@]24[Ti]569[Ti]%10[Ti@@]12[Ga]78", + "composition": "GaTi3", + "cif_symmetrized": "data_Ti3Ga\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti3Ga\n_chemical_formula_sum 'Ti6 Ga2'\n_cell_volume 131.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.5 0.25 1.0\n Ti Ti1 2 0.0 0.0 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 5.09\n_cell_angle_alpha 134.7\n_cell_angle_beta 134.7\n_cell_angle_gamma 66.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Ga\n_chemical_formula_sum 'Ti3 Ga1'\n_cell_volume 65.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Ti Ti1 1 0.25 0.75 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Ga Ga3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.9 2 61\nGa 1 2.9 2 61 3 -114", + "mbid": "mb-log-kvrh-08017", + "atom_sequences": "Ti Ti Ti Ga", + "atom_sequences_plusplus": "Ti Ti Ti Ga 5.09 5.09 5.09 134 134 66", + "crystal_text_llm": "5.1 5.1 5.1\n134 134 66\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nGa\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Ga 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P-3m1\nS (1a) [N]1[Zr]2[N][Zr]3S452([Zr]1[N]3)[Zr]1[N][Zr]5[N][Zr]4[N]1\nZr (2d) [N][Zr]([S])([S])([N])([N])[N].[S]\nN (2d) [Zr][N]([Zr])([Zr])[Zr]", + "composition": "N2SZr2", + "cif_symmetrized": "data_Zr2SN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Zr2SN2\n_chemical_formula_sum 'Zr2 S1 N2'\n_cell_volume 74.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.7 1.0\n S S1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.36 1.0\n", + "cif_p1": "data_Zr2SN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2SN2\n_chemical_formula_sum 'Zr2 S1 N2'\n_cell_volume 74.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.67 0.33 0.3 1.0\n Zr Zr1 1 0.33 0.67 0.7 1.0\n S S2 1 0.0 0.0 0.0 1.0\n N N3 1 0.33 0.67 0.36 1.0\n N N4 1 0.67 0.33 0.64 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nS 1 2.8 2 107\nN 1 2.2 2 39 3 42\nN 2 2.2 1 39 4 -180", + "mbid": "mb-log-kvrh-08021", + "atom_sequences": "Zr Zr S N N", + "atom_sequences_plusplus": "Zr Zr S N N 3.64 3.64 6.47 90 90 120", + "crystal_text_llm": "3.6 3.6 6.5\n90 90 119\nZr\n0.67 0.33 0.30\nZr\n0.33 0.67 0.70\nS\n0.00 0.00 0.00\nN\n0.33 0.67 0.36\nN\n0.67 0.33 0.64", + "slices": "Zr Zr S N N 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 2 + o o 0 2 + + o 0 2 o o o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 1 2 + + + 1 2 o + + 1 2 o o + 2 3 - - o 2 3 o - o 2 3 o o o 2 4 - o - 2 4 - - - 2 4 o o - " + }, + { + "local_env": "P2_1/c\nEu (4e) I[Eu](I)(I)(I)(I)I.[I]\nI (4e) I[Eu](I)I.I[Eu]I.I[Eu]\nI (4e) I[Eu](I)I.I[Eu]I.I[Eu]I.[Eu]", + "composition": "Eu4I8", + "cif_symmetrized": "data_EuI2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.82\n_cell_length_b 8.24\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural EuI2\n_chemical_formula_sum 'Eu4 I8'\n_cell_volume 510.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.22 0.55 0.31 1.0\n I I1 4 0.07 0.23 0.5 1.0\n I I2 4 0.41 0.61 0.71 1.0\n", + "cif_p1": "data_EuI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.82\n_cell_length_b 8.03\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuI2\n_chemical_formula_sum 'Eu4 I8'\n_cell_volume 510.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu8 1 0.78 0.19 0.95 1.0\n Eu Eu9 1 0.22 0.31 0.45 1.0\n Eu Eu10 1 0.22 0.81 0.05 1.0\n Eu Eu11 1 0.78 0.69 0.55 1.0\n I I0 1 0.07 0.5 0.77 1.0\n I I1 1 0.93 1.0 0.27 1.0\n I I2 1 0.93 0.5 0.23 1.0\n I I3 1 0.07 0.0 0.73 1.0\n I I4 1 0.59 0.79 0.89 1.0\n I I5 1 0.41 0.71 0.39 1.0\n I I6 1 0.41 0.21 0.11 1.0\n I I7 1 0.59 0.29 0.61 1.0\n", + "zmatrix": "Eu\nEu 1 6.3\nEu 2 5.1 1 128\nEu 2 5.1 1 53 3 0\nI 2 3.4 4 85 3 -97\nI 4 3.5 3 67 2 164\nI 4 3.4 6 72 2 74\nI 2 3.5 5 72 1 68\nI 4 3.3 5 50 1 -82\nI 4 3.3 3 18 2 -42\nI 2 3.3 7 50 10 121\nI 2 3.3 1 18 4 42", + "mbid": "mb-log-kvrh-08030", + "atom_sequences": "Eu Eu Eu Eu I I I I I I I I", + "atom_sequences_plusplus": "Eu Eu Eu Eu I I I I I I I I 7.82 8.03 8.24 90 90 99", + "crystal_text_llm": "7.8 8.0 8.2\n90 90 99\nEu\n0.78 0.19 0.95\nEu\n0.22 0.31 0.45\nEu\n0.22 0.81 0.05\nEu\n0.78 0.69 0.55\nI\n0.07 0.50 0.77\nI\n0.93 1.00 0.27\nI\n0.93 0.50 0.23\nI\n0.07 0.00 0.73\nI\n0.59 0.79 0.89\nI\n0.41 0.71 0.39\nI\n0.41 0.21 0.11\nI\n0.59 0.29 0.61", + "slices": "Eu Eu Eu Eu I I I I I I I I 0 8 o - o 0 11 o o o 0 10 o o + 0 7 + o o 0 5 o - + 0 4 + o o 0 6 o o + 1 5 - - o 1 7 o o o 1 6 - o o 1 4 o o o 1 10 o o o 1 11 o o o 1 9 o o o 2 4 o o - 2 6 - o o 2 7 o + - 2 5 - o o 2 8 o o - 2 9 o o o 2 10 o + o 3 11 o o o 3 9 o o o 3 8 o o o 3 6 o o o 3 4 + o o 3 5 o o o 3 7 + + o 4 11 - o o 4 6 - o + 4 7 o + o 4 7 o o o 5 6 o + o 5 6 o o o 5 10 + + o 5 7 + + o 6 9 + o o 7 8 - - o " + }, + { + "local_env": "I4/mmm\nTl (1a) [Tl]12[Hf]345[Hf@]67[Hf@]85[Hf]592[Hf@@]24[Hf@@]43[Hf@]3%10[Hf]%111([Hf@@]6([Hf@]85%11)[Hf@@]74%10)[Hf@@]923\nHf (1b) [Hf]12[Hf]3[Tl]2[Hf]2456[Tl]7[Hf]1[Hf]3[Tl]2[Hf@@]16[Hf@@]47[Hf]2[Tl]5[Hf]12\nHf (2d) [Tl]12[Hf@@]34[Hf]561[Tl]1[Hf@]76[Hf@]68[Hf]9%102[Tl]3[Hf@]24[Hf]569[Hf]%10[Hf@]12[Tl]78", + "composition": "Hf3Tl", + "cif_symmetrized": "data_Hf3Tl\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 9.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf3Tl\n_chemical_formula_sum 'Hf6 Tl2'\n_cell_volume 178.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.5 0.25 1.0\n Hf Hf1 2 0.0 0.0 0.5 1.0\n Tl Tl2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf3Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.64\n_cell_angle_alpha 134.7\n_cell_angle_beta 134.7\n_cell_angle_gamma 65.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3Tl\n_chemical_formula_sum 'Hf3 Tl1'\n_cell_volume 89.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.25 0.5 1.0\n Hf Hf1 1 0.25 0.75 0.5 1.0\n Hf Hf2 1 0.5 0.5 0.0 1.0\n Tl Tl3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.1\nHf 1 3.2 2 61\nTl 1 3.2 2 61 3 -114", + "mbid": "mb-log-kvrh-08031", + "atom_sequences": "Hf Hf Hf Tl", + "atom_sequences_plusplus": "Hf Hf Hf Tl 5.64 5.64 5.64 134 134 65", + "crystal_text_llm": "5.6 5.6 5.6\n134 134 65\nHf\n0.75 0.25 0.50\nHf\n0.25 0.75 0.50\nHf\n0.50 0.50 0.00\nTl\n0.00 0.00 0.00", + "slices": "Hf Hf Hf Tl 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "Pm-3m\nCd (1a) [Au]12[Cd@]34[Au]5[Cd@@]61[Au@@]17[Cd@]85[Au@@]53[Cd]39%101[Au@@]14[Cd@@]42[Au@@]63[Cd@@]27[Au@@]94[Cd@]51[Au@]8%102\nAu (1b) [Cd]12[Au@]34[Cd]5[Au@]61[Cd@@]17[Au@@]85[Cd@@]53[Au]39%101[Cd@@]14[Au@]42[Cd@@]63[Au@@]27[Cd@@]94[Au@]51[Cd@]8%102", + "composition": "AuCd", + "cif_symmetrized": "data_CdAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd1 Au1'\n_cell_volume 39.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CdAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAu\n_chemical_formula_sum 'Cd1 Au1'\n_cell_volume 39.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cd\nAu 1 2.9", + "mbid": "mb-log-kvrh-08035", + "atom_sequences": "Cd Au", + "atom_sequences_plusplus": "Cd Au 3.4 3.4 3.4 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nCd\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50", + "slices": "Cd Au 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pmn2_1\nO (2a) [H].[Cr]O[Cr].[Cr]\nO (2a) [OH]\nH (2a) [O].[OH]\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]", + "composition": "Cr2H2O4", + "cif_symmetrized": "data_CrHO2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.04\n_cell_length_b 4.37\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr2 H2 O4'\n_cell_volume 65.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.74 0.98 1.0\n H H1 2 0.0 0.79 0.47 1.0\n O O2 2 0.0 0.51 0.63 1.0\n O O3 2 0.0 0.99 0.34 1.0\n", + "cif_p1": "data_CrHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04\n_cell_length_b 4.37\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr2 H2 O4'\n_cell_volume 65.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr6 1 0.5 0.26 0.48 1.0\n Cr Cr7 1 0.0 0.74 0.98 1.0\n H H0 1 0.5 0.21 0.97 1.0\n H H1 1 0.0 0.79 0.47 1.0\n O O2 1 0.0 0.51 0.63 1.0\n O O3 1 0.5 0.49 0.13 1.0\n O O4 1 0.5 0.01 0.84 1.0\n O O5 1 0.0 0.99 0.34 1.0\n", + "zmatrix": "Cr\nCr 1 3.6\nH 1 2.4 2 51\nH 2 2.6 1 50 3 -180\nO 4 1.4 1 44 2 -38\nO 1 2.0 4 65 5 156\nO 3 1.1 1 60 5 127\nO 4 1.1 5 177 6 35", + "mbid": "mb-log-kvrh-08045", + "atom_sequences": "Cr Cr H H O O O O", + "atom_sequences_plusplus": "Cr Cr H H O O O O 3.04 4.37 4.95 90 90 90", + "crystal_text_llm": "3.0 4.4 4.9\n90 90 90\nCr\n0.50 0.26 0.48\nCr\n0.00 0.74 0.98\nH\n0.50 0.21 0.97\nH\n0.00 0.79 0.47\nO\n0.00 0.51 0.63\nO\n0.50 0.49 0.13\nO\n0.50 0.01 0.84\nO\n0.00 0.99 0.34", + "slices": "Cr Cr H H O O O O 0 7 o - o 0 7 + - o 0 4 o o o 0 4 + o o 0 6 o o o 0 2 o o o 0 5 o o o 1 5 - o + 1 5 o o + 1 6 - + o 1 6 o + o 1 4 o o o 1 7 o o + 1 3 o o + 2 6 o o o 2 5 o o + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P4_2/mbc\nZn (4d) [O][Zn]([O])([O])([O])([O])[O]\nO (8g) [Sb]O[Sb].[Zn]\nSb (8h) [O][Sb]([O])[O]\nO (8h) [Zn]O[Sb].[Zn]", + "composition": "O16Sb8Zn4", + "cif_symmetrized": "data_Zn(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.67\n_cell_length_b 8.67\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Zn(SbO2)2\n_chemical_formula_sum 'Zn4 Sb8 O16'\n_cell_volume 457.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.16 0.82 0.5 1.0\n O O2 8 0.09 0.64 0.0 1.0\n O O3 8 0.18 0.32 0.25 1.0\n", + "cif_p1": "data_Zn(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.08\n_cell_length_b 8.67\n_cell_length_c 8.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(SbO2)2\n_chemical_formula_sum 'Zn4 Sb8 O16'\n_cell_volume 457.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn16 1 0.25 0.0 0.5 1.0\n Zn Zn17 1 0.75 0.5 0.0 1.0\n Zn Zn18 1 0.75 0.0 0.5 1.0\n Zn Zn19 1 0.25 0.5 0.0 1.0\n Sb Sb20 1 0.0 0.82 0.84 1.0\n Sb Sb21 1 0.5 0.16 0.82 1.0\n Sb Sb22 1 0.5 0.84 0.18 1.0\n Sb Sb23 1 0.0 0.18 0.16 1.0\n Sb Sb24 1 0.0 0.68 0.34 1.0\n Sb Sb25 1 0.0 0.32 0.66 1.0\n Sb Sb26 1 0.5 0.66 0.68 1.0\n Sb Sb27 1 0.5 0.34 0.32 1.0\n O O0 1 0.5 0.86 0.41 1.0\n O O1 1 0.5 0.14 0.59 1.0\n O O2 1 0.0 0.41 0.14 1.0\n O O3 1 0.0 0.59 0.86 1.0\n O O4 1 0.0 0.91 0.36 1.0\n O O5 1 0.5 0.64 0.91 1.0\n O O6 1 0.5 0.36 0.09 1.0\n O O7 1 0.0 0.09 0.64 1.0\n O O8 1 0.75 0.68 0.18 1.0\n O O9 1 0.25 0.82 0.68 1.0\n O O10 1 0.25 0.18 0.32 1.0\n O O11 1 0.75 0.32 0.82 1.0\n O O12 1 0.25 0.68 0.18 1.0\n O O13 1 0.75 0.82 0.68 1.0\n O O14 1 0.75 0.18 0.32 1.0\n O O15 1 0.25 0.32 0.82 1.0\n", + "zmatrix": "Zn\nZn 1 6.8\nZn 1 3.0 2 64\nZn 2 3.0 1 64 3 180\nSb 1 7.8 4 68 3 102\nSb 1 3.5 3 64 5 -41\nSb 2 3.6 4 65 5 -41\nSb 4 3.5 1 31 2 148\nSb 7 3.6 4 60 5 -17\nSb 1 3.5 6 62 9 -35\nSb 5 3.6 10 61 9 -75\nSb 2 3.5 4 64 8 -36\nO 7 2.0 11 25 9 105\nO 6 2.0 3 33 1 -41\nO 8 2.0 4 33 9 26\nO 5 2.0 10 25 11 -105\nO 9 2.0 13 62 7 -98\nO 11 2.0 16 62 5 98\nO 12 2.0 2 33 4 41\nO 10 2.0 1 33 14 -134\nO 7 2.0 2 33 13 38\nO 5 2.0 11 28 13 -8\nO 12 2.0 8 28 1 0\nO 6 2.0 14 94 18 -49\nO 7 2.0 9 28 4 0\nO 11 2.0 13 68 18 -54\nO 12 2.0 3 33 14 166\nO 10 2.0 6 28 16 -8", + "mbid": "mb-log-kvrh-08051", + "atom_sequences": "Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 6.08 8.67 8.67 90 90 90", + "crystal_text_llm": "6.1 8.7 8.7\n90 90 90\nZn\n0.25 0.00 0.50\nZn\n0.75 0.50 0.00\nZn\n0.75 0.00 0.50\nZn\n0.25 0.50 0.00\nSb\n0.00 0.82 0.84\nSb\n0.50 0.16 0.82\nSb\n0.50 0.84 0.18\nSb\n0.00 0.18 0.16\nSb\n0.00 0.68 0.34\nSb\n0.00 0.32 0.66\nSb\n0.50 0.66 0.68\nSb\n0.50 0.34 0.32\nO\n0.50 0.86 0.41\nO\n0.50 0.14 0.59\nO\n0.00 0.41 0.14\nO\n0.00 0.59 0.86\nO\n0.00 0.91 0.36\nO\n0.50 0.64 0.91\nO\n0.50 0.36 0.09\nO\n0.00 0.09 0.64\nO\n0.75 0.68 0.18\nO\n0.25 0.82 0.68\nO\n0.25 0.18 0.32\nO\n0.75 0.32 0.82\nO\n0.25 0.68 0.18\nO\n0.75 0.82 0.68\nO\n0.75 0.18 0.32\nO\n0.25 0.32 0.82", + "slices": "Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 16 o - o 0 19 o o o 0 12 o - o 0 21 o - o 0 22 o o o 0 13 o o o 1 18 o o o 1 17 o o - 1 23 o o - 1 14 + o o 1 15 + o - 1 20 o o o 2 12 o - o 2 13 o o o 2 16 + - o 2 25 o - o 2 26 o o o 2 19 + o o 3 14 o o o 3 15 o o - 3 27 o o - 3 18 o o o 3 17 o o - 3 24 o o o 4 25 - o o 4 21 o o o 4 15 o o o 5 27 o o o 5 13 o o o 5 23 o o o 6 24 o o o 6 20 o o o 6 12 o o o 7 26 - o o 7 14 o o o 7 22 o o o 8 20 - o o 8 24 o o o 8 16 o o o 9 23 - o o 9 19 o o o 9 27 o o o 10 21 o o o 10 17 o o o 10 25 o o o 11 22 o o o 11 26 o o o 11 18 o o o " + }, + { + "local_env": "Cmcm\nK (2c) [K].[K].[K].[K].[K].[K].[K].[K].[K].[K].[K].[K].[K]", + "composition": "K2", + "cif_symmetrized": "data_K\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.78\n_cell_length_b 8.03\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K\n_chemical_formula_sum K4\n_cell_volume 293.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.18 0.25 1.0\n", + "cif_p1": "data_K\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.67\n_cell_length_c 7.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 59.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K\n_chemical_formula_sum K2\n_cell_volume 146.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.82 0.36 0.25 1.0\n K K1 1 0.18 0.64 0.75 1.0\n", + "zmatrix": "K\nK 1 4.6", + "mbid": "mb-log-kvrh-08054", + "atom_sequences": "K K", + "atom_sequences_plusplus": "K K 4.78 4.67 7.65 90 90 59", + "crystal_text_llm": "4.8 4.7 7.7\n90 90 59\nK\n0.82 0.36 0.25\nK\n0.18 0.64 0.75", + "slices": "K K 0 0 o + o 0 0 + - o 0 0 + o o 0 1 o o - 0 1 o o o 0 1 + - - 0 1 + - o 0 1 + o - 0 1 + o o 1 1 o + o 1 1 + - o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sc]345[Sc]671[Sc@@]15[Sc@@]58[Sc@]94[Sc]423[Sc@]26[Sc@]37[Sc@]18[Sc@@]13[Sc@]42[Sc@]591\nSc (3c) [Sc]1[Sc][Sc]2[Sc]1[In]1[Sc]345[In]2[Sc]264[Sc]4785[Sc]513[In]4[Sc]275[In]68", + "composition": "InSc3", + "cif_symmetrized": "data_Sc3In\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3In\n_chemical_formula_sum 'Sc3 In1'\n_cell_volume 93.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3In\n_chemical_formula_sum 'Sc3 In1'\n_cell_volume 93.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.0 1.0\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nIn 1 3.2 2 60 3 -71", + "mbid": "mb-log-kvrh-08055", + "atom_sequences": "Sc Sc Sc In", + "atom_sequences_plusplus": "Sc Sc Sc In 4.53 4.53 4.53 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nIn\n0.00 0.00 0.00", + "slices": "Sc Sc Sc In 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "Pm-3m\nV (1a) [Pt]1234[Pt]567[Pt]891[V]1%1045[Pt]45%11[Pt@@]%122[Pt@]23[Pt@@]37[Pt@]76[Pt@]8([Pt@@]94%12)[Pt]%10%117[Pt]1523\nPt (3c) [Pt@]123[Pt@]45[V]673[Pt@@]38[V@@]92[Pt@]21[Pt]1%105[V@]54[Pt]468[Pt]687%10[V]721[Pt]396[Pt]5487", + "composition": "Pt3V", + "cif_symmetrized": "data_VPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VPt3\n_chemical_formula_sum 'V1 Pt3'\n_cell_volume 60.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPt3\n_chemical_formula_sum 'V1 Pt3'\n_cell_volume 60.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nPt 1 2.8\nPt 1 2.8 2 60\nPt 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-08058", + "atom_sequences": "V Pt Pt Pt", + "atom_sequences_plusplus": "V Pt Pt Pt 3.92 3.92 3.92 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "V Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/m\nO (2i) O1[Ga]O[Nb]O[Ga]1.[Ga]\nO (2i) O1[Ga]O[Nb]O[Nb]1\nO (2i) [Ga]O[Nb]\nO (2i) [Ga]O[Nb]O[Nb]\nGa (2i) [O][Ga]([O])[O].[O].[O].[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]", + "composition": "Ga2Nb2O8", + "cif_symmetrized": "data_NbGaO4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.7\n_cell_length_b 3.84\n_cell_length_c 6.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbGaO4\n_chemical_formula_sum 'Nb4 Ga4 O16'\n_cell_volume 312.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.1 0.0 0.23 1.0\n Ga Ga1 4 0.2 0.0 0.82 1.0\n O O2 4 0.05 0.0 0.86 1.0\n O O3 4 0.14 0.0 0.52 1.0\n O O4 4 0.14 0.5 0.2 1.0\n O O5 4 0.24 0.5 0.86 1.0\n", + "cif_p1": "data_NbGaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 6.63\n_cell_length_c 6.73\n_cell_angle_alpha 107.16\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGaO4\n_chemical_formula_sum 'Nb2 Ga2 O8'\n_cell_volume 156.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb10 1 0.1 0.21 0.23 1.0\n Nb Nb11 1 0.89 0.79 0.77 1.0\n Ga Ga8 1 0.2 0.39 0.82 1.0\n Ga Ga9 1 0.8 0.61 0.18 1.0\n O O0 1 0.86 0.73 0.48 1.0\n O O1 1 0.13 0.27 0.52 1.0\n O O2 1 0.94 0.89 0.14 1.0\n O O3 1 0.05 0.11 0.86 1.0\n O O4 1 0.26 0.52 0.14 1.0\n O O5 1 0.74 0.48 0.86 1.0\n O O6 1 0.36 0.72 0.8 1.0\n O O7 1 0.64 0.28 0.2 1.0\n", + "zmatrix": "Nb\nNb 1 4.7\nGa 2 3.3 1 52\nGa 1 3.3 2 52 3 180\nO 2 1.8 4 5 1 -144\nO 1 1.8 3 5 5 145\nO 4 1.9 5 95 2 -180\nO 3 1.9 6 95 1 -180\nO 4 2.0 1 42 5 -105\nO 3 2.0 2 42 6 105\nO 2 2.0 3 39 10 -161\nO 1 2.0 4 39 9 161", + "mbid": "mb-log-kvrh-08066", + "atom_sequences": "Nb Nb Ga Ga O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Ga Ga O O O O O O O O 3.84 6.63 6.73 107 90 106", + "crystal_text_llm": "3.8 6.6 6.7\n107 90 106\nNb\n0.10 0.21 0.23\nNb\n0.89 0.79 0.77\nGa\n0.20 0.39 0.82\nGa\n0.80 0.61 0.18\nO\n0.86 0.73 0.48\nO\n0.13 0.27 0.52\nO\n0.94 0.89 0.14\nO\n0.05 0.11 0.86\nO\n0.26 0.52 0.14\nO\n0.74 0.48 0.86\nO\n0.36 0.72 0.80\nO\n0.64 0.28 0.20", + "slices": "Nb Nb Ga Ga O O O O O O O O 0 8 o o o 0 11 - o o 0 11 o o o 0 5 o o o 0 6 - - o 1 4 o o o 1 10 o o o 1 10 + o o 1 9 o o o 1 7 + + o 2 9 - o o 2 9 o o o 2 5 o o o 2 7 o o o 2 10 o o o 2 8 o o + 3 8 o o o 3 8 + o o 3 9 o o - 3 11 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Sc]1[Sc]2[Sc]3C42[Sc]1[Sc]4[Sc]3\nTl (2d) [Tl]1[Sc@]23[Tl][Sc@@]41[Sc]156[Sc]784[Tl][Sc@]2([Sc]3([Tl]1)([Tl]5)[Tl]68)[Tl]7\nSc (4f) [C][Sc]([C])[C]", + "composition": "C2Sc4Tl2", + "cif_symmetrized": "data_Sc2TlC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 15.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc2TlC\n_chemical_formula_sum 'Sc4 Tl2 C2'\n_cell_volume 151.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.08 1.0\n Tl Tl1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc2TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 15.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2TlC\n_chemical_formula_sum 'Sc4 Tl2 C2'\n_cell_volume 151.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.67 0.33 0.58 1.0\n Sc Sc3 1 0.33 0.67 0.42 1.0\n Sc Sc4 1 0.33 0.67 0.08 1.0\n Sc Sc5 1 0.67 0.33 0.92 1.0\n Tl Tl6 1 0.67 0.33 0.25 1.0\n Tl Tl7 1 0.33 0.67 0.75 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 2 5.2 1 141\nSc 1 5.2 2 141 3 180\nTl 3 3.3 2 37 1 0\nTl 1 3.3 4 37 2 0\nC 2 2.3 1 47 6 -90\nC 3 2.3 5 100 2 -132", + "mbid": "mb-log-kvrh-08077", + "atom_sequences": "Sc Sc Sc Sc Tl Tl C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc Tl Tl C C 3.38 3.38 15.35 90 90 120", + "crystal_text_llm": "3.4 3.4 15.4\n90 90 119\nSc\n0.67 0.33 0.58\nSc\n0.33 0.67 0.42\nSc\n0.33 0.67 0.08\nSc\n0.67 0.33 0.92\nTl\n0.67 0.33 0.25\nTl\n0.33 0.67 0.75\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00", + "slices": "Sc Sc Sc Sc Tl Tl C C 0 6 o o o 0 6 + o o 0 6 + + o 0 5 + o o 0 5 o o o 0 5 o - o 1 6 o + o 1 6 o o o 1 6 + + o 1 4 o o o 1 4 o + o 1 4 - o o 2 7 o + o 2 7 o o o 2 7 + + o 2 4 o o o 2 4 o + o 2 4 - o o 3 7 o o + 3 7 + o + 3 7 + + + 3 5 + o o 3 5 o o o 3 5 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "I4/mcm\nTl (2a) [Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Tl].[Tl].[Tl]\nSn (2b) [Te][Sn]([Te])([Te])[Te]\nTl (2c) [Te][Te][Te].[Te][Te][Te].[Te][Te][Te].[Te][Te][Te].[Tl].[Tl].[Tl]\nTe (2d) [Te][Te][Te].[Te].[Te]\nTe (8l) [Sn][Te][Te].[Te].[Tl].[Tl].[Tl].[Tl]", + "composition": "Sn2Te10Tl4", + "cif_symmetrized": "data_Tl2SnTe5\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.55\n_cell_length_b 8.55\n_cell_length_c 15.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Tl2SnTe5\n_chemical_formula_sum 'Tl8 Sn4 Te20'\n_cell_volume 1120.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 4 0.0 0.0 0.0 1.0\n Tl Tl1 4 0.0 0.0 0.25 1.0\n Sn Sn2 4 0.0 0.5 0.25 1.0\n Te Te3 16 0.18 0.32 0.13 1.0\n Te Te4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Tl2SnTe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.55\n_cell_length_b 8.55\n_cell_length_c 9.76\n_cell_angle_alpha 115.95\n_cell_angle_beta 115.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2SnTe5\n_chemical_formula_sum 'Tl4 Sn2 Te10'\n_cell_volume 560.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl12 1 0.0 0.0 0.0 1.0\n Tl Tl13 1 0.5 0.5 0.0 1.0\n Tl Tl14 1 0.25 0.25 0.5 1.0\n Tl Tl15 1 0.75 0.75 0.5 1.0\n Sn Sn0 1 0.25 0.75 0.5 1.0\n Sn Sn1 1 0.75 0.25 0.5 1.0\n Te Te2 1 0.5 0.0 0.0 1.0\n Te Te3 1 0.0 0.5 0.0 1.0\n Te Te4 1 0.32 0.82 0.27 1.0\n Te Te5 1 0.45 0.32 0.27 1.0\n Te Te6 1 0.82 0.95 0.27 1.0\n Te Te7 1 0.55 0.68 0.73 1.0\n Te Te8 1 0.18 0.05 0.73 1.0\n Te Te9 1 0.05 0.55 0.73 1.0\n Te Te10 1 0.68 0.18 0.73 1.0\n Te Te11 1 0.95 0.45 0.27 1.0\n", + "zmatrix": "Tl\nTl 1 6.0\nTl 1 3.8 2 90\nTl 2 3.8 3 58 1 -180\nSn 3 4.3 4 45 2 -90\nSn 4 4.3 3 45 2 -90\nTe 6 3.8 2 48 1 56\nTe 5 3.8 1 48 2 56\nTe 5 2.8 8 52 4 45\nTe 6 2.8 7 52 4 45\nTe 4 3.6 2 61 9 -90\nTe 5 2.8 3 56 4 -48\nTe 3 3.6 12 121 1 180\nTe 3 3.6 5 64 13 15\nTe 6 2.8 3 56 12 99\nTe 4 3.6 2 61 6 60", + "mbid": "mb-log-kvrh-08081", + "atom_sequences": "Tl Tl Tl Tl Sn Sn Te Te Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Tl Tl Tl Tl Sn Sn Te Te Te Te Te Te Te Te Te Te 8.55 8.55 9.76 115 115 90", + "crystal_text_llm": "8.5 8.5 9.8\n115 115 89\nTl\n0.00 0.00 0.00\nTl\n0.50 0.50 0.00\nTl\n0.25 0.25 0.50\nTl\n0.75 0.75 0.50\nSn\n0.25 0.75 0.50\nSn\n0.75 0.25 0.50\nTe\n0.50 0.00 0.00\nTe\n0.00 0.50 0.00\nTe\n0.32 0.82 0.27\nTe\n0.45 0.32 0.27\nTe\n0.82 0.95 0.27\nTe\n0.55 0.68 0.73\nTe\n0.18 0.05 0.73\nTe\n0.05 0.55 0.73\nTe\n0.68 0.18 0.73\nTe\n0.95 0.45 0.27", + "slices": "Tl Tl Tl Tl Sn Sn Te Te Te Te Te Te Te Te Te Te 0 3 - - - 0 10 - - o 0 11 - - - 0 7 o o o 0 7 o - o 0 14 - o - 0 15 - o o 0 6 - o o 0 6 o o o 0 13 o - - 0 8 o - o 0 9 o o o 0 12 o o - 0 2 o o o 1 2 o o - 1 9 o o o 1 12 o o - 1 6 o + o 1 6 o o o 1 13 o o - 1 8 o o o 1 7 o o o 1 7 + o o 1 14 o o - 1 15 o o o 1 10 o o o 1 11 o o - 1 3 o o o 2 12 o o o 2 10 - - o 2 4 o o o 2 4 o - o 2 15 - o o 2 13 o o o 2 5 - o o 2 5 o o o 2 8 o - o 2 14 o o o 2 11 o o o 2 9 o o o 3 11 o o o 3 9 o o o 3 5 o + o 3 5 o o o 3 8 o o o 3 14 o + o 3 4 o o o 3 4 + o o 3 15 o o o 3 13 + o o 3 12 + + o 3 10 o o o 4 15 - o o 4 12 o + o 4 11 o o o 4 8 o o o 5 14 o o o 5 9 o o o 5 10 o - o 5 13 + o o 6 12 o o - 6 9 o o o 6 11 o - - 6 10 o - o 7 14 - o - 7 15 - o o 7 13 o o - 7 8 o o o " + }, + { + "local_env": "P-3m1\nSe (1a) [N]1[Zr@]23[N][Zr]456[N][Zr]71([Se]4)[Se][Zr@]1([Se]3)[N][Zr@]([Se]2)([Se]5)[N][Zr@]([Se]7)([Se]6)[N]1\nZr (2d) [N][Zr]([Se])([Se])([N])([N])[N].[Se]\nN (2d) [Zr][N]([Zr])([Zr])[Zr]", + "composition": "N2SeZr2", + "cif_symmetrized": "data_Zr2SeN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Zr2SeN2\n_chemical_formula_sum 'Zr2 Se1 N2'\n_cell_volume 78.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.3 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Zr2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2SeN2\n_chemical_formula_sum 'Zr2 Se1 N2'\n_cell_volume 78.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.67 0.33 0.7 1.0\n Zr Zr1 1 0.33 0.67 0.3 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.37 1.0\n N N4 1 0.33 0.67 0.63 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nSe 2 2.9 1 108\nN 2 2.2 1 40 3 -41\nN 1 2.2 2 40 4 -180", + "mbid": "mb-log-kvrh-08092", + "atom_sequences": "Zr Zr Se N N", + "atom_sequences_plusplus": "Zr Zr Se N N 3.68 3.68 6.71 90 90 120", + "crystal_text_llm": "3.7 3.7 6.7\n90 90 120\nZr\n0.67 0.33 0.70\nZr\n0.33 0.67 0.30\nSe\n0.00 0.00 0.00\nN\n0.67 0.33 0.37\nN\n0.33 0.67 0.63", + "slices": "Zr Zr Se N N 0 4 o o o 0 4 o - o 0 4 + o o 0 3 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 3 - o o 1 3 o + o 1 3 o o o 1 4 o o o 1 2 + + o 1 2 o o o 1 2 o + o 2 4 - - - 2 4 o o - 2 4 o - - 2 3 - o o 2 3 - - o 2 3 o o o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Co]12[Co@]34[Tb]5671[Co]182[Co@@]27[Co]6[Co]645[Ga]4[Co]579[Ga]3[Co]3%105[Ga]1[Co]153[Ga]8[Co]381[Ga]2[Co]128[Ga]6[Co]492[Tb]7%10531.[Tb]\nGa (2c) [Ga]12[Co]3456[Ga]7[Co]89%102[Co]2%11%121[Tb]1479[Co]45([Co]576[Tb]638[Co]%10%12([Tb@]%1145)[Ga]76)[Ga]21\nCo (3g) [Tb]12[Tb]3[Co]451[Ga]1[Co]6785[Ga]4[Co]4516[Co]1623[Ga]4[Co]26([Ga]51)[Tb]7[Tb]82", + "composition": "Co3Ga2Tb", + "cif_symmetrized": "data_TbGa2Co3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbGa2Co3\n_chemical_formula_sum 'Tb1 Ga2 Co3'\n_cell_volume 89.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.0 1.0\n Co Co2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbGa2Co3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2Co3\n_chemical_formula_sum 'Tb1 Ga2 Co3'\n_cell_volume 89.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.67 0.33 0.0 1.0\n Ga Ga2 1 0.33 0.67 0.0 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n Co Co5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.0\nGa 2 3.0 1 60\nCo 2 2.4 3 51 1 -90\nCo 3 2.4 4 65 1 78\nCo 2 2.4 4 65 1 -78", + "mbid": "mb-log-kvrh-08099", + "atom_sequences": "Tb Ga Ga Co Co Co", + "atom_sequences_plusplus": "Tb Ga Ga Co Co Co 5.22 5.22 3.78 90 90 120", + "crystal_text_llm": "5.2 5.2 3.8\n90 90 119\nTb\n0.00 0.00 0.00\nGa\n0.67 0.33 0.00\nGa\n0.33 0.67 0.00\nCo\n0.50 0.50 0.50\nCo\n0.00 0.50 0.50\nCo\n0.50 0.00 0.50", + "slices": "Tb Ga Ga Co Co Co 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o - 1 5 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 o + - 2 5 o + o 3 5 o + o 3 5 o o o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 o + o " + }, + { + "local_env": "P4/mmm\nNp (1a) [Ga][Np]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Np]23[Ga][Np]451[Ga][Np]16([Ga]4)[Ga]5[Np]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nGa (4i) [Ga]1[Np]2345[Np]671([Ga]2)[Ga][Co]17([Ga]6)[Ga]2[Co]5([Ga]3)([Ga]4)[Ga]12", + "composition": "CoGa5Np", + "cif_symmetrized": "data_NpGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural NpGa5Co\n_chemical_formula_sum 'Np1 Ga5 Co1'\n_cell_volume 119.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NpGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpGa5Co\n_chemical_formula_sum 'Np1 Ga5 Co1'\n_cell_volume 119.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Np\nGa 1 2.9\nGa 2 2.6 1 134\nGa 1 2.9 2 61 3 -55\nGa 4 2.6 3 49 2 180\nGa 2 2.9 4 59 1 -72\nCo 2 2.5 3 58 4 45", + "mbid": "mb-log-kvrh-08112", + "atom_sequences": "Np Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Np Ga Ga Ga Ga Ga Co 4.22 4.22 6.69 90 90 90", + "crystal_text_llm": "4.2 4.2 6.7\n90 90 90\nNp\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Np Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [As]1[Cr]2[As][Cr]341([As]2)[As][Cr]([As]3)[As]4\nAs (2c) [Cr][Cr][As]1[Cr][Cr]1.[Cr][Cr]", + "composition": "As2Cr2", + "cif_symmetrized": "data_CrAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CrAs\n_chemical_formula_sum 'Cr2 As2'\n_cell_volume 64.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CrAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAs\n_chemical_formula_sum 'Cr2 As2'\n_cell_volume 64.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.0 0.0 0.5 1.0\n As As2 1 0.33 0.67 0.25 1.0\n As As3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cr\nCr 1 2.8\nAs 2 2.5 1 56\nAs 2 2.5 3 88 1 134", + "mbid": "mb-log-kvrh-08113", + "atom_sequences": "Cr Cr As As", + "atom_sequences_plusplus": "Cr Cr As As 3.64 3.64 5.63 90 90 120", + "crystal_text_llm": "3.6 3.6 5.6\n90 90 120\nCr\n0.00 0.00 0.00\nCr\n0.00 0.00 0.50\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", + "slices": "Cr Cr As As 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "C2/c\nMn (2e) [C]1[Mn]2[Mn]34561([Mn]2[C]3)[C][Mn@]12[Mn]5[Mn@]2([C]4)[Mn]61\nMn (4f) [Mn]12[Mn]3456[Mn]7892[Mn]2%101[Mn]1%11%12%1347[Mn]475[C@@]53[Mn]368[Mn]645[Mn]4%12([Mn@@]21[C@]%1374)[Mn@@]36[C@]9%10%11\nC (4f) [Mn]12[Mn]3[Mn]456[Mn]782[Mn]291[Mn]34(C572)[Mn]689\nMn (4f) [Mn]1[Mn]234[Mn]56789[Mn]%10%11%123[C@]32[Mn]2%1345[Mn@@]41[C]6[Mn]724[Mn]9%113%13[Mn]%12[C]8%10", + "composition": "C4Mn10", + "cif_symmetrized": "data_Mn5C2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 11.62\n_cell_length_b 4.47\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Mn5C2\n_chemical_formula_sum 'Mn20 C8'\n_cell_volume 257.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 8 0.1 0.09 0.92 1.0\n Mn Mn1 8 0.22 0.41 0.31 1.0\n Mn Mn2 4 0.0 0.43 0.25 1.0\n C C3 8 0.11 0.32 0.58 1.0\n", + "cif_p1": "data_Mn5C2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 5.0\n_cell_length_c 6.23\n_cell_angle_alpha 96.92\n_cell_angle_beta 111.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn5C2\n_chemical_formula_sum 'Mn10 C4'\n_cell_volume 128.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.37 0.69 0.57 1.0\n Mn Mn5 1 0.81 0.81 0.43 1.0\n Mn Mn6 1 0.63 0.31 0.43 1.0\n Mn Mn7 1 0.19 0.19 0.57 1.0\n Mn Mn8 1 0.57 0.75 0.0 1.0\n Mn Mn9 1 0.43 0.25 0.0 1.0\n Mn Mn10 1 0.81 0.08 0.8 1.0\n Mn Mn11 1 0.01 0.42 0.2 1.0\n Mn Mn12 1 0.19 0.92 0.2 1.0\n Mn Mn13 1 0.99 0.58 0.8 1.0\n C C0 1 0.57 0.42 0.77 1.0\n C C1 1 0.8 0.08 0.23 1.0\n C C2 1 0.43 0.58 0.23 1.0\n C C3 1 0.2 0.92 0.77 1.0\n", + "zmatrix": "Mn\nMn 1 2.5\nMn 1 2.4 2 65\nMn 3 2.5 1 65 2 -180\nMn 2 2.5 3 90 1 -110\nMn 3 2.5 5 45 2 -174\nMn 3 2.5 4 66 1 113\nMn 1 2.5 4 59 6 43\nMn 1 2.5 5 39 8 -78\nMn 3 2.5 2 59 7 0\nC 4 2.0 1 48 10 24\nC 3 2.0 6 52 7 46\nC 2 2.0 3 48 8 -24\nC 1 2.0 11 99 9 175", + "mbid": "mb-log-kvrh-08114", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn C C C C", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn C C C C 4.47 5.0 6.23 96 111 90", + "crystal_text_llm": "4.5 5.0 6.2\n96 111 89\nMn\n0.37 0.69 0.57\nMn\n0.81 0.81 0.43\nMn\n0.63 0.31 0.43\nMn\n0.19 0.19 0.57\nMn\n0.57 0.75 0.00\nMn\n0.43 0.25 0.00\nMn\n0.81 0.08 0.80\nMn\n0.01 0.42 0.20\nMn\n0.19 0.92 0.20\nMn\n0.99 0.58 0.80\nC\n0.57 0.42 0.77\nC\n0.80 0.08 0.23\nC\n0.43 0.58 0.23\nC\n0.20 0.92 0.77", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn C C C C 0 7 o o o 0 3 o o o 0 3 o + o 0 8 o o o 0 13 o o o 0 1 - o o 0 1 o o o 0 12 o o o 0 2 o o o 0 10 o o o 0 4 o o + 0 6 o + o 0 9 o o o 0 9 - o o 1 12 o o o 1 4 o o o 1 2 o o o 1 2 o + o 1 11 o + o 1 6 o + o 1 9 o o o 1 3 + + o 1 13 + o o 1 7 + o o 1 8 + o o 1 8 o o o 2 5 o o o 2 3 o o o 2 3 + o o 2 12 o o o 2 10 o o o 2 11 o o o 2 6 o o o 2 9 o o o 2 7 + o o 2 7 o o o 2 8 o - o 3 11 - o o 3 7 o o o 3 8 o - o 3 13 o - o 3 5 o o + 3 10 o o o 3 6 o o o 3 6 - o o 3 9 - o o 4 12 o o o 4 13 o o - 4 10 o o - 4 11 o + o 4 6 o + - 4 7 + o o 4 8 + o o 4 8 o o o 4 9 o o - 4 9 - o - 5 13 o - - 5 12 o o o 5 11 o o o 5 10 o o - 5 6 o o - 5 6 - o - 5 7 + o o 5 7 o o o 5 8 o - o 5 9 - o - 6 11 o o + 6 13 o - o 6 13 + - o 6 10 o o o 6 8 + - + 6 9 o - o 6 9 o o o 6 7 + o + 7 11 - o o 7 10 - o - 7 9 - o - 7 12 - o o 7 12 o o o 7 8 o - o 7 8 o o o 8 9 - o - 8 11 - + o 8 11 o + o 8 12 o o o 8 13 o o - 9 10 o o o 9 10 + o o 9 12 + o + 9 13 + o o " + }, + { + "local_env": "R3c\nNi (2a) [O][Ni]([O])([O])([O])([O])[O]\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nO (6b) [Ti]O[Ni][Ti][Ni]", + "composition": "Ni2O6Ti2", + "cif_symmetrized": "data_TiNiO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 14.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural TiNiO3\n_chemical_formula_sum 'Ti6 Ni6 O18'\n_cell_volume 312.21\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.15 1.0\n Ni Ni1 6 0.0 0.0 0.35 1.0\n O O2 18 0.01 0.37 0.92 1.0\n", + "cif_p1": "data_TiNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.51\n_cell_length_c 5.08\n_cell_angle_alpha 117.43\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiO3\n_chemical_formula_sum 'Ti2 Ni2 O6'\n_cell_volume 104.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.15 0.44 0.15 1.0\n Ti Ti1 1 0.65 0.94 0.65 1.0\n Ni Ni2 1 0.35 0.06 0.35 1.0\n Ni Ni3 1 0.85 0.56 0.85 1.0\n O O4 1 0.05 0.26 0.43 1.0\n O O5 1 0.55 0.76 0.28 1.0\n O O6 1 0.28 0.76 0.93 1.0\n O O7 1 0.78 0.26 0.05 1.0\n O O8 1 0.43 0.26 0.78 1.0\n O O9 1 0.93 0.76 0.55 1.0\n", + "zmatrix": "Ti\nTi 1 3.7\nNi 1 3.4 2 69\nNi 2 3.4 3 59 1 180\nO 1 1.9 3 31 2 -91\nO 2 1.9 1 24 5 146\nO 2 1.9 6 102 5 -19\nO 3 2.1 6 55 5 152\nO 3 2.1 4 27 7 -74\nO 2 1.9 4 31 8 -55", + "mbid": "mb-log-kvrh-08118", + "atom_sequences": "Ti Ti Ni Ni O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ni Ni O O O O O O 5.08 5.51 5.08 117 60 117", + "crystal_text_llm": "5.1 5.5 5.1\n117 59 117\nTi\n0.15 0.44 0.15\nTi\n0.65 0.94 0.65\nNi\n0.35 0.06 0.35\nNi\n0.85 0.56 0.85\nO\n0.05 0.26 0.43\nO\n0.55 0.76 0.28\nO\n0.28 0.76 0.93\nO\n0.78 0.26 0.05\nO\n0.43 0.26 0.78\nO\n0.93 0.76 0.55", + "slices": "Ti Ti Ni Ni O O O O O O 0 7 - o o 0 4 o o o 0 9 - o o 0 8 o o - 0 6 o o - 0 5 o o o 1 5 o o o 1 6 o o o 1 8 o + o 1 9 o o o 1 4 + + o 1 7 o + + 2 9 - - o 2 4 o o o 2 6 o - - 2 5 o - o 2 7 o o o 2 8 o o o 3 8 o o o 3 5 o o + 3 4 + o o 3 7 o o + 3 9 o o o 3 6 + o o " + }, + { + "local_env": "P-6m2\nLi (1a) [Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Li]\nMg (1f) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (3j) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Li].[Li]\nMg (3k) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Li].[Li]", + "composition": "LiMg7", + "cif_symmetrized": "data_LiMg7\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.33\n_cell_length_b 6.33\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiMg7\n_chemical_formula_sum 'Li1 Mg7'\n_cell_volume 180.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Mg Mg1 3 0.0 0.5 0.0 1.0\n Mg Mg2 3 0.17 0.33 0.5 1.0\n Mg Mg3 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_LiMg7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33\n_cell_length_b 6.33\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg7\n_chemical_formula_sum 'Li1 Mg7'\n_cell_volume 180.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.17 0.75 1.0\n Mg Mg5 1 0.33 0.67 0.75 1.0\n Mg Mg6 1 0.83 0.17 0.75 1.0\n Mg Mg7 1 0.83 0.67 0.75 1.0\n", + "zmatrix": "Li\nMg 1 3.2\nMg 1 3.2 2 120\nMg 2 3.2 1 60 3 0\nMg 1 3.2 3 60 4 -109\nMg 5 3.2 1 60 2 0\nMg 5 3.2 3 60 6 -125\nMg 7 3.2 5 60 6 0", + "mbid": "mb-log-kvrh-08120", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Mg 6.33 6.33 5.2 90 90 120", + "crystal_text_llm": "6.3 6.3 5.2\n90 90 120\nLi\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.67 0.75\nMg\n0.83 0.17 0.75\nMg\n0.83 0.67 0.75", + "slices": "Li Mg Mg Mg Mg Mg Mg Mg 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o o o 0 3 - - o 0 3 o o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 7 - o - 1 7 - o o 1 2 - o o 1 2 o + o 1 4 o + - 1 4 o + o 1 3 - o o 1 3 o o o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 6 o o - 2 6 o o o 3 5 o o - 3 5 o o o 3 7 o o - 3 7 o o o 3 6 o + - 3 6 o + o 4 7 - - o 4 7 o o o 4 5 o o o 4 5 o - o 4 6 - o o 4 6 o o o 5 6 - o o 5 6 o + o 5 7 - o o 5 7 o o o 6 7 o o o 6 7 o - o " + }, + { + "local_env": "Pm-3m\nHg (1a) [Pd@]123[Pd@]45[Pd@@]63[Pd]378[Pd@@]92[Pd@@]21[Pd@@]14[Pd]4%105[Pd]567[Hg]6784[Pd]421[Pd]396[Pd]%10574\nPd (3c) [Pd@@]123[Pd@@]45[Hg@@]63[Pd]378[Hg@@]92[Pd@]21[Pd@@]14[Hg]4%105[Pd]567[Pd]6784[Hg]421[Pd]396[Pd]%10574", + "composition": "HgPd3", + "cif_symmetrized": "data_HgPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HgPd3\n_chemical_formula_sum 'Hg1 Pd3'\n_cell_volume 66.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HgPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPd3\n_chemical_formula_sum 'Hg1 Pd3'\n_cell_volume 66.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Hg\nPd 1 2.9\nPd 1 2.9 2 60\nPd 2 2.9 3 60 1 -71", + "mbid": "mb-log-kvrh-08123", + "atom_sequences": "Hg Pd Pd Pd", + "atom_sequences_plusplus": "Hg Pd Pd Pd 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nHg\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Hg Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P2/m\nCu (1a) [O][Cu]([O])([O])[O]\nTe (1h) [O][Te][O].[O].[O].[O].[O]\nO (2m) [O][Te]O[Te][O]\nO (2n) [Cu]O[Te].[Cu]", + "composition": "CuO4Te", + "cif_symmetrized": "data_CuTeO4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.36\n_cell_length_b 3.01\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural CuTeO4\n_chemical_formula_sum 'Cu1 Te1 O4'\n_cell_volume 83.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 2 0.13 0.5 0.24 1.0\n O O3 2 0.4 0.0 0.68 1.0\n", + "cif_p1": "data_CuTeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36\n_cell_length_b 9.65\n_cell_length_c 9.17\n_cell_angle_alpha 18.15\n_cell_angle_beta 34.44\n_cell_angle_gamma 38.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuTeO4\n_chemical_formula_sum 'Cu1 Te1 O4'\n_cell_volume 83.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.0 0.5 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.18 1.0\n O O3 1 0.13 0.5 0.24 1.0\n O O4 1 0.59 1.0 0.82 1.0\n O O5 1 0.87 0.5 0.76 1.0\n", + "zmatrix": "Cu\nTe 1 4.8\nO 1 3.3 2 161\nO 1 2.0 2 60 3 -28\nO 2 8.0 4 163 1 -168\nO 2 4.2 5 17 4 180", + "mbid": "mb-log-kvrh-08125", + "atom_sequences": "Cu Te O O O O", + "atom_sequences_plusplus": "Cu Te O O O O 5.36 9.65 9.17 18 34 38", + "crystal_text_llm": "5.4 9.7 9.2\n18 34 38\nCu\n0.50 0.00 0.50\nTe\n0.50 0.50 0.50\nO\n0.41 0.00 0.18\nO\n0.13 0.50 0.24\nO\n0.59 1.00 0.82\nO\n0.87 0.50 0.76", + "slices": "Cu Te O O O O 0 3 o - + 0 3 o o o 0 5 o - o 0 5 o o - 1 5 - o o 1 2 o o + 1 2 o + o 1 4 o - o 1 4 o o - 1 3 + o o " + }, + { + "local_env": "C2/m\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (1c) [Ti][Ti]O[Ti][Ti]\nO (2i) [Al]O[Al].[Ti]\nO (2i) [Al]O[Ti].[Ti][Ti]\nO (2i) [Al]O[Ti].[Ti][Ti]\nAl (2i) [O][Al]([O])([O])[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [Ti]O[Ti].[Ti]\nO (2i) [Ti]O[Ti].[Ti]\nO (2i) [Ti]O[Ti].[Ti]\nO (2i) [Ti]O[Ti].[Ti]", + "composition": "Al2O15Ti7", + "cif_symmetrized": "data_Ti7Al2O15\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 18.2\n_cell_length_b 2.99\n_cell_length_c 9.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 98.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti7Al2O15\n_chemical_formula_sum 'Ti14 Al4 O30'\n_cell_volume 513.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.01 0.5 0.35 1.0\n Ti Ti1 4 0.18 0.5 0.05 1.0\n Ti Ti2 4 0.19 0.0 0.38 1.0\n Ti Ti3 2 0.0 0.0 0.0 1.0\n Al Al4 4 0.16 0.0 0.72 1.0\n O O5 4 0.01 0.0 0.21 1.0\n O O6 4 0.07 0.5 0.01 1.0\n O O7 4 0.11 0.5 0.69 1.0\n O O8 4 0.12 0.5 0.39 1.0\n O O9 4 0.19 0.0 0.18 1.0\n O O10 4 0.2 0.0 0.91 1.0\n O O11 4 0.23 0.0 0.6 1.0\n O O12 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ti7Al2O15\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 9.22\n_cell_length_c 9.55\n_cell_angle_alpha 98.35\n_cell_angle_beta 90.0\n_cell_angle_gamma 99.33\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti7Al2O15\n_chemical_formula_sum 'Ti7 Al2 O15'\n_cell_volume 256.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti17 1 0.49 0.98 0.65 1.0\n Ti Ti18 1 0.51 0.02 0.35 1.0\n Ti Ti19 1 0.81 0.62 0.62 1.0\n Ti Ti20 1 0.19 0.38 0.38 1.0\n Ti Ti21 1 0.32 0.64 0.95 1.0\n Ti Ti22 1 0.68 0.36 0.05 1.0\n Ti Ti23 1 0.0 0.0 0.0 1.0\n Al Al15 1 0.84 0.68 0.28 1.0\n Al Al16 1 0.16 0.32 0.72 1.0\n O O0 1 0.23 0.45 0.6 1.0\n O O1 1 0.77 0.55 0.4 1.0\n O O2 1 0.61 0.21 0.69 1.0\n O O3 1 0.39 0.79 0.31 1.0\n O O4 1 0.2 0.4 0.91 1.0\n O O5 1 0.8 0.6 0.09 1.0\n O O6 1 0.43 0.85 0.99 1.0\n O O7 1 0.01 0.02 0.21 1.0\n O O8 1 0.99 0.98 0.79 1.0\n O O9 1 0.19 0.37 0.18 1.0\n O O10 1 0.81 0.63 0.82 1.0\n O O11 1 0.62 0.24 0.39 1.0\n O O12 1 0.38 0.76 0.61 1.0\n O O13 1 0.0 0.0 0.5 1.0\n O O14 1 0.57 0.15 0.01 1.0\n", + "zmatrix": "Ti\nTi 1 8.9\nTi 1 3.6 2 20\nTi 3 3.3 2 35 1 0\nTi 3 3.5 1 79 4 -109\nTi 4 3.5 2 79 3 109\nTi 6 3.5 2 52 4 -114\nAl 3 3.4 6 35 4 -128\nAl 4 3.4 5 35 3 128\nO 9 1.8 4 33 3 31\nO 8 1.8 3 33 4 -31\nO 9 1.8 10 107 2 43\nO 8 1.8 11 107 1 -43\nO 9 1.8 5 35 12 77\nO 8 1.8 6 35 13 -77\nO 5 1.9 1 51 14 180\nO 2 2.0 7 25 4 64\nO 1 2.0 16 52 3 -80\nO 4 1.9 6 25 15 87\nO 3 1.9 5 25 14 -87\nO 4 2.0 2 26 11 -15\nO 3 2.0 1 26 10 15\nO 2 2.1 17 85 12 42\nO 6 1.9 7 25 17 99", + "mbid": "mb-log-kvrh-08130", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Al Al O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Al Al O O O O O O O O O O O O O O O 2.99 9.22 9.55 98 90 99", + "crystal_text_llm": "3.0 9.2 9.5\n98 90 99\nTi\n0.49 0.98 0.65\nTi\n0.51 0.02 0.35\nTi\n0.81 0.62 0.62\nTi\n0.19 0.38 0.38\nTi\n0.32 0.64 0.95\nTi\n0.68 0.36 0.05\nTi\n0.00 0.00 0.00\nAl\n0.84 0.68 0.28\nAl\n0.16 0.32 0.72\nO\n0.23 0.45 0.60\nO\n0.77 0.55 0.40\nO\n0.61 0.21 0.69\nO\n0.39 0.79 0.31\nO\n0.20 0.40 0.91\nO\n0.80 0.60 0.09\nO\n0.43 0.85 0.99\nO\n0.01 0.02 0.21\nO\n0.99 0.98 0.79\nO\n0.19 0.37 0.18\nO\n0.81 0.63 0.82\nO\n0.62 0.24 0.39\nO\n0.38 0.76 0.61\nO\n0.00 0.00 0.50\nO\n0.57 0.15 0.01", + "slices": "Ti Ti Ti Ti Ti Ti Ti Al Al O O O O O O O O O O O O O O O 0 22 o + o 0 22 + + o 0 17 - o o 0 17 o o o 0 21 o o o 0 11 o + o 1 16 o o o 1 16 + o o 1 22 o o o 1 22 + o o 1 12 o - o 1 20 o o o 2 9 o o o 2 9 + o o 2 21 o o o 2 21 + o o 2 10 o o o 2 19 o o o 3 20 - o o 3 20 o o o 3 10 - o o 3 10 o o o 3 18 o o o 3 9 o o o 4 19 - o o 4 19 o o o 4 14 - o + 4 14 o o + 4 13 o o o 4 15 o o o 5 13 o o - 5 13 + o - 5 18 o o o 5 18 + o o 5 23 o o o 5 14 o o o 6 15 - - - 6 15 o - - 6 23 - o o 6 23 o o o 6 17 - - - 6 16 o o o 7 12 o o o 7 12 + o o 7 14 o o o 7 10 o o o 8 11 - o o 8 11 o o o 8 9 o o o 8 13 o o o " + }, + { + "local_env": "P6_3/mmc\nCd (2d) [Sc]1234[Sc]567[Sc]891[Cd]1%1045[Sc]45%11[Sc@@]%122[Sc@@]34[Sc@]27[Sc@]36[Sc@]48[Sc@]9%12[Sc]154[Sc]%10%1123\nSc (6h) [Sc]12345[Cd]678[Sc]9%103[Sc]3%112[Cd]2%121[Sc@@]1%13[Sc@@]6([Sc@]67[Cd]5%10%11[Sc@]216)[Sc@@]18[Cd]493[Sc@@]%12%131", + "composition": "Cd2Sc6", + "cif_symmetrized": "data_Sc3Cd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc3Cd\n_chemical_formula_sum 'Sc6 Cd2'\n_cell_volume 186.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.17 0.34 0.25 1.0\n Cd Cd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sc3Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Cd\n_chemical_formula_sum 'Sc6 Cd2'\n_cell_volume 186.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.34 0.25 1.0\n Sc Sc1 1 0.66 0.83 0.25 1.0\n Sc Sc2 1 0.17 0.83 0.25 1.0\n Sc Sc3 1 0.83 0.66 0.75 1.0\n Sc Sc4 1 0.34 0.17 0.75 1.0\n Sc Sc5 1 0.83 0.17 0.75 1.0\n Cd Cd6 1 0.33 0.67 0.75 1.0\n Cd Cd7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.2 1 60\nSc 2 3.2 1 90 3 126\nSc 4 3.2 1 46 2 -180\nSc 5 3.2 4 60 1 126\nCd 2 3.2 1 60 3 71\nCd 5 3.2 6 60 4 71", + "mbid": "mb-log-kvrh-08132", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Cd Cd", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Cd Cd 6.4 6.4 5.25 90 90 120", + "crystal_text_llm": "6.4 6.4 5.3\n90 90 119\nSc\n0.17 0.34 0.25\nSc\n0.66 0.83 0.25\nSc\n0.17 0.83 0.25\nSc\n0.83 0.66 0.75\nSc\n0.34 0.17 0.75\nSc\n0.83 0.17 0.75\nCd\n0.33 0.67 0.75\nCd\n0.67 0.33 0.25", + "slices": "Sc Sc Sc Sc Sc Sc Cd Cd 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (3c) [Ti]O[Ti]", + "composition": "BaO3Ti", + "cif_symmetrized": "data_BaTiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 65.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 65.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.5 0.5 1.0\n O O1 1 0.5 0.0 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nTi 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", + "mbid": "mb-log-kvrh-08138", + "atom_sequences": "Ba Ti O O O", + "atom_sequences_plusplus": "Ba Ti O O O 4.04 4.04 4.04 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nBa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Ti O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nRu (1a) [Si]12[Ru@]34[Si@@]56[Ru@]72[Si@]28[Ru@]91[Si@]14[Ru]4%1062[Si@]23[Ru@@]35[Si@]7%10[Ru@]58[Si@]94[Ru@]12[Si]35\nSi (1b) [Si@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Si]2581[Ru]1458[Si@]63[Ru]365[Si@@]%12%13[Ru@]53[Si@@]%10%11[Ru]24([Si@@]791)[Si@]865", + "composition": "RuSi", + "cif_symmetrized": "data_SiRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 2.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SiRu\n_chemical_formula_sum 'Si1 Ru1'\n_cell_volume 25.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SiRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 2.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRu\n_chemical_formula_sum 'Si1 Ru1'\n_cell_volume 25.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nRu 1 2.5", + "mbid": "mb-log-kvrh-08140", + "atom_sequences": "Si Ru", + "atom_sequences_plusplus": "Si Ru 2.94 2.94 2.94 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nSi\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Si Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nO (1a) O1[Mg][Mg][Mg][Mg]1.[Mg][Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nH (2d) [OH]\nH (2d) [OH]\nO (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", + "composition": "H4Mg3O5", + "cif_symmetrized": "data_Mg3H4O5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 12.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg3H4O5\n_chemical_formula_sum 'Mg3 H4 O5'\n_cell_volume 105.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.1 1.0\n Mg Mg1 1 0.0 0.0 0.5 1.0\n H H2 2 0.33 0.67 0.34 1.0\n H H3 2 0.33 0.67 0.74 1.0\n O O4 2 0.33 0.67 0.82 1.0\n O O5 2 0.33 0.67 0.42 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg3H4O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 12.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3H4O5\n_chemical_formula_sum 'Mg3 H4 O5'\n_cell_volume 105.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg9 1 0.33 0.67 0.1 1.0\n Mg Mg10 1 0.67 0.33 0.9 1.0\n Mg Mg11 1 0.0 0.0 0.5 1.0\n H H0 1 0.67 0.33 0.26 1.0\n H H1 1 0.33 0.67 0.74 1.0\n H H2 1 0.33 0.67 0.34 1.0\n H H3 1 0.67 0.33 0.66 1.0\n O O4 1 0.67 0.33 0.58 1.0\n O O5 1 0.33 0.67 0.42 1.0\n O O6 1 0.33 0.67 0.82 1.0\n O O7 1 0.0 0.0 0.0 1.0\n O O8 1 0.67 0.33 0.18 1.0\n", + "zmatrix": "Mg\nMg 1 10.1\nMg 1 5.3 2 17\nH 1 2.7 3 36 2 64\nH 2 2.7 3 36 4 96\nH 4 2.0 3 51 1 39\nH 5 2.0 3 51 2 39\nO 7 1.0 3 42 5 -130\nO 6 1.0 3 42 4 -130\nO 5 1.0 2 42 7 180\nO 1 2.2 4 98 6 -134\nO 4 1.0 1 42 6 180", + "mbid": "mb-log-kvrh-08145", + "atom_sequences": "Mg Mg Mg H H H H O O O O O", + "atom_sequences_plusplus": "Mg Mg Mg H H H H O O O O O 3.13 3.13 12.42 90 90 120", + "crystal_text_llm": "3.1 3.1 12.4\n90 90 119\nMg\n0.33 0.67 0.10\nMg\n0.67 0.33 0.90\nMg\n0.00 0.00 0.50\nH\n0.67 0.33 0.26\nH\n0.33 0.67 0.74\nH\n0.33 0.67 0.34\nH\n0.67 0.33 0.66\nO\n0.67 0.33 0.58\nO\n0.33 0.67 0.42\nO\n0.33 0.67 0.82\nO\n0.00 0.00 0.00\nO\n0.67 0.33 0.18", + "slices": "Mg Mg Mg H H H H O O O O O 0 11 - o o 0 11 o o o 0 11 o + o 0 10 o + o 0 10 o o o 0 10 + + o 1 10 o o + 1 10 + o + 1 10 + + + 1 9 o o o 1 9 o - o 1 9 + o o 2 8 - - o 2 8 o - o 2 8 o o o 2 7 - o o 2 7 - - o 2 7 o o o 3 11 o o o 4 9 o o o 5 8 o o o 6 7 o o o " + }, + { + "local_env": "P4/mmm\nBa (1a) [Ba]1[As]2[Cu@@]34[Cu@@]52[Cu@]2([As]1[Cu@@]32[As]4)[As]5.[As]1[Cu@]23[Cu@@]41[As][Cu@]14[Cu@@]3([As]2)[As]1\nCu (1b) [Cu]12[Cu]3[Cu@@]45[Cu@]62[Cu@@]27[Cu@]81[Cu@@]13[Cu]4628[Cu@@]571\nCu (1d) [As]12[Cu]345[Cu@@]67[Cu@@]83[Cu@]39[Cu]%10%11%122[Cu]2%13%141[Cu@@]14[Cu]4%1556[Cu]5%102([Cu]26%141[Cu@@]%11%13[Cu]3%1252[As]%156)[Cu]7894\nAs (2h) [Ba]1[As]2[Ba][Cu]345([Cu]671[As]3[Cu]135[Cu@@]6([Cu@@]471)[Ba]3)[Ba]2\nCu (4i) [Cu]12[As]3[Cu]4[Cu]561[Cu]1783[Cu]392[Cu@]26[Cu]451[Cu]1[Cu]792[Cu]3[As]81", + "composition": "As2BaCu6", + "cif_symmetrized": "data_Ba(Cu3As)2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba(Cu3As)2\n_chemical_formula_sum 'Ba1 Cu6 As2'\n_cell_volume 154.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.34 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Cu Cu3 1 0.5 0.5 0.5 1.0\n As As4 2 0.5 0.5 0.2 1.0\n", + "cif_p1": "data_Ba(Cu3As)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(Cu3As)2\n_chemical_formula_sum 'Ba1 Cu6 As2'\n_cell_volume 154.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.5 0.34 1.0\n Cu Cu2 1 0.5 0.0 0.34 1.0\n Cu Cu3 1 0.0 0.5 0.66 1.0\n Cu Cu4 1 0.5 0.0 0.66 1.0\n Cu Cu5 1 0.5 0.5 0.5 1.0\n Cu Cu6 1 0.0 0.0 0.5 1.0\n As As7 1 0.5 0.5 0.2 1.0\n As As8 1 0.5 0.5 0.8 1.0\n", + "zmatrix": "Ba\nCu 1 3.6\nCu 2 3.0 1 66\nCu 2 2.9 3 90 1 153\nCu 3 2.9 4 46 2 180\nCu 2 2.5 3 54 4 46\nCu 2 2.5 3 54 4 -46\nAs 2 2.4 3 52 6 83\nAs 4 2.4 5 52 6 -83", + "mbid": "mb-log-kvrh-08165", + "atom_sequences": "Ba Cu Cu Cu Cu Cu Cu As As", + "atom_sequences_plusplus": "Ba Cu Cu Cu Cu Cu Cu As As 4.21 4.21 8.72 90 90 90", + "crystal_text_llm": "4.2 4.2 8.7\n90 90 90\nBa\n0.00 0.00 0.00\nCu\n0.00 0.50 0.34\nCu\n0.50 0.00 0.34\nCu\n0.00 0.50 0.66\nCu\n0.50 0.00 0.66\nCu\n0.50 0.50 0.50\nCu\n0.00 0.00 0.50\nAs\n0.50 0.50 0.20\nAs\n0.50 0.50 0.80", + "slices": "Ba Cu Cu Cu Cu Cu Cu As As 0 8 - - - 0 8 - o - 0 8 o - - 0 8 o o - 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o o 0 3 o - - 0 3 o o - 0 1 o - o 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 7 - o o 1 7 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 3 o o o 2 6 o o o 2 6 + o o 2 7 o - o 2 7 o o o 2 5 o - o 2 5 o o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 5 - o o 3 5 o o o 3 8 - o o 3 8 o o o 3 6 o o o 3 6 o + o 4 6 o o o 4 6 + o o 4 5 o - o 4 5 o o o 4 8 o - o 4 8 o o o 5 6 o o o 5 6 o + o 5 6 + o o 5 6 + + o 5 7 o o o 5 8 o o o " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Mn]123456[Mn]789%10[Co]%11%125[Ge@@]52[Co@@]21[Ge@@]13[Co]367[Ge@@]4%11[Co@]46[Mn]7%11%138[Co]%101([Ge@@]934)[Ge@@]27[Co@@]5%11[Ge@]%126%13\nGe (2c) [Co]12[Mn@]34[Mn@]56[Co]783[Mn@]32[Co]29%10[Mn@]%111[Co]145[Mn@]2%11[Co@@]6([Mn@@]739)[Ge@@]8%101\nCo (2d) [Mn]1[Ge@@]23[Mn]4[Ge@]56[Mn]781[Co]1935[Ge@@]37[Mn@@]46[Ge@]49[Mn@@]52[Ge@@]81[Mn@@]345", + "composition": "Co2Ge2Mn2", + "cif_symmetrized": "data_MnCoGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MnCoGe\n_chemical_formula_sum 'Mn2 Co2 Ge2'\n_cell_volume 74.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Co Co1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_MnCoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoGe\n_chemical_formula_sum 'Mn2 Co2 Ge2'\n_cell_volume 74.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.67 0.33 0.25 1.0\n Co Co3 1 0.33 0.67 0.75 1.0\n Ge Ge4 1 0.33 0.67 0.25 1.0\n Ge Ge5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Mn\nMn 1 2.6\nCo 1 2.7 2 61\nCo 1 2.7 3 81 2 -130\nGe 3 2.4 4 47 1 90\nGe 4 2.4 3 47 1 90", + "mbid": "mb-log-kvrh-08168", + "atom_sequences": "Mn Mn Co Co Ge Ge", + "atom_sequences_plusplus": "Mn Mn Co Co Ge Ge 4.09 4.09 5.14 90 90 120", + "crystal_text_llm": "4.1 4.1 5.1\n90 90 120\nMn\n0.00 0.00 0.50\nMn\n0.00 0.00 0.00\nCo\n0.67 0.33 0.25\nCo\n0.33 0.67 0.75\nGe\n0.33 0.67 0.25\nGe\n0.67 0.33 0.75", + "slices": "Mn Mn Co Co Ge Ge 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 3 - - - 1 3 o - - 1 3 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 2 - o o 1 2 - - o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o - 2 5 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 4 o o o 3 4 o o + " + }, + { + "local_env": "P4_2/m\nCu (2a) [Cu@@]123[Cu@@]45[Cu]673[Cu@]38[Cu]9%102[Pd@@]21[Cu]1%115[Cu]5%124[Cu]46%10%11[Cu]621[Cu@@]39[Cu]%1246[Pd@]785\nCu (2f) [Cu]12345[Pd]678[Cu]9%104[Pd]4%111[Cu]156[Cu@]57[Pd]673[Cu@]41[Cu@]16[Pd]32([Cu@]89[Cu@@]573)[Cu@]%10%111\nPd (4j) [Cu@@]123[Cu@]45[Cu]673[Cu@]38[Cu]9%102[Cu@]21[Pd@@]14[Cu]4%115[Pd]5%1269[Cu]621[Cu]3%105[Cu@@]%116[Cu]784%12\nCu (4j) [Pd@@]123[Cu@]45[Cu@]63[Cu]378[Cu@]92[Cu@]21[Pd@@]14[Cu]4%105[Cu]567[Cu]6784[Cu]421[Cu]396[Cu]%10574\nCu (8k) [Cu]12345[Cu]678[Cu]9%101[Cu]1%113[Cu@@]3%10[Cu]%1026[Cu]247[Cu@@]46[Pd]589[Cu@@]%114[Cu@]41[Pd@]3%10[Pd@]264", + "composition": "Cu16Pd4", + "cif_symmetrized": "data_Cu4Pd\n_symmetry_space_group_name_H-M P4_2/m\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 84\n_chemical_formula_structural Cu4Pd\n_chemical_formula_sum 'Cu16 Pd4'\n_cell_volume 252.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.1 0.3 0.25 1.0\n Cu Cu1 4 0.19 0.6 0.0 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n Cu Cu3 2 0.5 0.5 0.25 1.0\n Pd Pd4 4 0.21 0.6 0.5 1.0\n", + "cif_p1": "data_Cu4Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu4Pd\n_chemical_formula_sum 'Cu16 Pd4'\n_cell_volume 252.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.5 0.5 0.25 1.0\n Cu Cu3 1 0.5 0.5 0.75 1.0\n Cu Cu4 1 0.19 0.6 0.0 1.0\n Cu Cu5 1 0.4 0.19 0.5 1.0\n Cu Cu6 1 0.6 0.81 0.5 1.0\n Cu Cu7 1 0.81 0.4 0.0 1.0\n Cu Cu8 1 0.1 0.3 0.25 1.0\n Cu Cu9 1 0.7 0.1 0.75 1.0\n Cu Cu10 1 0.3 0.9 0.75 1.0\n Cu Cu11 1 0.9 0.7 0.25 1.0\n Cu Cu12 1 0.9 0.7 0.75 1.0\n Cu Cu13 1 0.3 0.9 0.25 1.0\n Cu Cu14 1 0.7 0.1 0.25 1.0\n Cu Cu15 1 0.1 0.3 0.75 1.0\n Pd Pd16 1 0.4 0.21 0.0 1.0\n Pd Pd17 1 0.79 0.4 0.5 1.0\n Pd Pd18 1 0.21 0.6 0.5 1.0\n Pd Pd19 1 0.6 0.79 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 3.6\nCu 2 4.6 1 67\nCu 3 3.6 2 67 1 180\nCu 3 2.6 1 55 2 -128\nCu 2 2.6 3 30 4 -41\nCu 3 2.6 4 47 6 180\nCu 3 2.6 5 93 6 124\nCu 1 2.6 2 46 6 -46\nCu 6 2.6 4 61 3 124\nCu 7 2.6 4 61 3 124\nCu 7 2.6 8 30 3 -179\nCu 7 2.6 4 61 12 -70\nCu 5 2.6 7 30 3 179\nCu 8 2.6 6 30 3 179\nCu 2 2.6 6 60 4 -1\nPd 3 2.6 9 59 5 -72\nPd 3 2.6 4 45 10 -44\nPd 3 2.6 4 45 11 -44\nPd 3 2.6 12 59 8 -72", + "mbid": "mb-log-kvrh-08173", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Pd Pd Pd Pd", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Pd Pd Pd Pd 5.91 5.91 7.23 90 90 90", + "crystal_text_llm": "5.9 5.9 7.2\n90 90 90\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.50 0.50 0.25\nCu\n0.50 0.50 0.75\nCu\n0.19 0.60 0.00\nCu\n0.40 0.19 0.50\nCu\n0.60 0.81 0.50\nCu\n0.81 0.40 0.00\nCu\n0.10 0.30 0.25\nCu\n0.70 0.10 0.75\nCu\n0.30 0.90 0.75\nCu\n0.90 0.70 0.25\nCu\n0.90 0.70 0.75\nCu\n0.30 0.90 0.25\nCu\n0.70 0.10 0.25\nCu\n0.10 0.30 0.75\nPd\n0.40 0.21 0.00\nPd\n0.79 0.40 0.50\nPd\n0.21 0.60 0.50\nPd\n0.60 0.79 0.00", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Pd Pd Pd Pd 0 12 - - - 0 19 - - o 0 11 - - o 0 9 - o - 0 14 - o o 0 7 - o o 0 10 o - - 0 13 o - o 0 4 o - o 0 15 o o - 0 16 o o o 0 8 o o o 1 11 - - o 1 12 - - o 1 6 - - o 1 14 - o o 1 17 - o o 1 9 - o o 1 13 o - o 1 18 o - o 1 10 o - o 1 8 o o o 1 15 o o o 1 5 o o o 2 16 o o o 2 8 o o o 2 5 o o o 2 4 o o o 2 18 o o o 2 13 o o o 2 7 o o o 2 17 o o o 2 14 o o o 2 19 o o o 2 11 o o o 2 6 o o o 3 5 o o o 3 16 o o + 3 15 o o o 3 18 o o o 3 10 o o o 3 4 o o + 3 17 o o o 3 9 o o o 3 7 o o + 3 6 o o o 3 19 o o + 3 12 o o o 4 15 o o - 4 8 o o o 4 7 - o o 4 12 - o - 4 11 - o o 4 16 o o o 4 10 o o - 4 19 o o o 4 13 o o o 5 13 o - o 5 10 o - o 5 8 o o o 5 18 o o o 5 15 o o o 5 14 o o o 5 9 o o o 5 6 o - o 5 17 o o o 6 18 o o o 6 13 o o o 6 10 o o o 6 11 o o o 6 17 o o o 6 12 o o o 6 14 o + o 6 9 o + o 7 9 o o - 7 16 o o o 7 14 o o o 7 19 o o o 7 15 + o - 7 8 + o o 7 12 o o - 7 11 o o o 8 14 - o o 8 17 - o o 8 11 - o o 8 16 o o o 8 13 o - o 8 18 o o o 9 19 o - + 9 10 o - o 9 16 o o + 9 12 o - o 9 17 o o o 9 15 + o o 10 18 o o o 10 12 - o o 10 15 o + o 10 19 o o + 10 16 o + + 11 17 o o o 11 19 o o o 11 14 o + o 11 18 + o o 11 13 + o o 12 17 o o o 12 19 o o + 12 18 + o o 12 15 + o o 13 18 o o o 13 19 o o o 13 16 o + o 13 14 o + o 14 19 o - o 14 16 o o o 14 17 o o o 15 17 - o o 15 16 o o + 15 18 o o o 16 19 o - o 17 18 + o o " + }, + { + "local_env": "P2/m\nTi (1a) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nZr (1e) [Te][Zr]([Te])([Te])([Te])([Te])[Te]\nTe (2m) [Te][Zr][Zr]([Te][Ti]([Te])[Te])[Te]\nTe (2n) [Te][Ti]([Te][Ti]([Te])[Te])[Te].[Zr]", + "composition": "Te4TiZr", + "cif_symmetrized": "data_ZrTiTe4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 6.7\n_cell_length_b 3.88\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural ZrTiTe4\n_chemical_formula_sum 'Zr1 Ti1 Te4'\n_cell_volume 180.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n Te Te2 2 0.16 0.5 0.25 1.0\n Te Te3 2 0.32 0.0 0.74 1.0\n", + "cif_p1": "data_ZrTiTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 6.94\n_cell_length_c 6.7\n_cell_angle_alpha 90.13\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiTe4\n_chemical_formula_sum 'Zr1 Ti1 Te4'\n_cell_volume 180.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.5 0.75 0.84 1.0\n Te Te3 1 0.5 0.25 0.16 1.0\n Te Te4 1 0.0 0.74 0.32 1.0\n Te Te5 1 0.0 0.26 0.68 1.0\n", + "zmatrix": "Zr\nTi 1 3.9\nTe 1 5.7 2 110\nTe 2 2.8 1 48 3 46\nTe 3 4.0 4 45 2 -68\nTe 1 2.9 4 87 3 42", + "mbid": "mb-log-kvrh-08178", + "atom_sequences": "Zr Ti Te Te Te Te", + "atom_sequences_plusplus": "Zr Ti Te Te Te Te 3.88 6.94 6.7 90 90 90", + "crystal_text_llm": "3.9 6.9 6.7\n90 90 90\nZr\n0.50 0.00 0.50\nTi\n0.00 0.00 0.00\nTe\n0.50 0.75 0.84\nTe\n0.50 0.25 0.16\nTe\n0.00 0.74 0.32\nTe\n0.00 0.26 0.68", + "slices": "Zr Ti Te Te Te Te 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 2 o - o 0 3 o o o 1 2 - - - 1 2 o - - 1 3 - o o 1 3 o o o 1 4 o - o 1 5 o o - " + }, + { + "local_env": "Pm-3m\nSm (1a) [Sn][Sm]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Sm]234[Sn][Sm]561[Sn]14[Sm]4([Sn]2)([Sn]3)[Sn][Sm]1([Sn]5)([Sn]6)[Sn]4", + "composition": "SmSn3", + "cif_symmetrized": "data_SmSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmSn3\n_chemical_formula_sum 'Sm1 Sn3'\n_cell_volume 107.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SmSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSn3\n_chemical_formula_sum 'Sm1 Sn3'\n_cell_volume 107.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sm\nSn 1 3.4\nSn 1 3.4 2 60\nSn 2 3.4 3 60 1 71", + "mbid": "mb-log-kvrh-08185", + "atom_sequences": "Sm Sn Sn Sn", + "atom_sequences_plusplus": "Sm Sn Sn Sn 4.76 4.76 4.76 90 90 90", + "crystal_text_llm": "4.8 4.8 4.8\n90 90 90\nSm\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", + "slices": "Sm Sn Sn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nPa (1a) [Al][Pa]([Al])([Al])([Al])([Al])[Al].[Al].[Al].[Al].[Al].[Al].[Al]\nAl (3c) [Al]1[Pa]234[Al][Pa]561[Al]14[Pa]47([Al]2)([Al]3)[Pa]1([Al]5)([Al]6)([Al]4)[Al]7", + "composition": "Al3Pa", + "cif_symmetrized": "data_PaAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PaAl3\n_chemical_formula_sum 'Pa1 Al3'\n_cell_volume 79.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PaAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaAl3\n_chemical_formula_sum 'Pa1 Al3'\n_cell_volume 79.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pa\nAl 1 3.0\nAl 1 3.0 2 60\nAl 2 3.0 3 60 1 -71", + "mbid": "mb-log-kvrh-08187", + "atom_sequences": "Pa Al Al Al", + "atom_sequences_plusplus": "Pa Al Al Al 4.31 4.31 4.31 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nPa\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00", + "slices": "Pa Al Al Al 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Nb]O[Nb]", + "composition": "NbO3Sr", + "cif_symmetrized": "data_SrNbO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrNbO3\n_chemical_formula_sum 'Sr1 Nb1 O3'\n_cell_volume 68.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SrNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNbO3\n_chemical_formula_sum 'Sr1 Nb1 O3'\n_cell_volume 68.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Sr\nNb 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", + "mbid": "mb-log-kvrh-08192", + "atom_sequences": "Sr Nb O O O", + "atom_sequences_plusplus": "Sr Nb O O O 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSr\n0.50 0.50 0.50\nNb\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00", + "slices": "Sr Nb O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o o + 0 4 + o o 0 4 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nEr (1a) [Pr]1234[Pr@]56[Pr@@]71[Pr]189[Er]%10%11%124[Pr]4%133[Pr@@]32[Pr@]25[Pr@]61[Pr]19%12[Pr@]32[Pr]%11%131[Pr]78%104\nPr (3c) [Er@@]123[Pr@]45[Pr@]63[Er]378[Pr@]92[Pr@@]21[Er@@]15[Pr]5%104[Pr]467[Er]675[Pr]521[Pr]396[Pr]8%10475", + "composition": "ErPr3", + "cif_symmetrized": "data_Pr3Er\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pr3Er\n_chemical_formula_sum 'Pr3 Er1'\n_cell_volume 138.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.5 0.5 1.0\n Er Er1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pr3Er\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3Er\n_chemical_formula_sum 'Pr3 Er1'\n_cell_volume 138.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.5 0.5 1.0\n Pr Pr1 1 0.5 0.0 0.5 1.0\n Pr Pr2 1 0.5 0.5 0.0 1.0\n Er Er3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.7\nPr 1 3.7 2 60\nEr 1 3.7 2 60 3 71", + "mbid": "mb-log-kvrh-08196", + "atom_sequences": "Pr Pr Pr Er", + "atom_sequences_plusplus": "Pr Pr Pr Er 5.18 5.18 5.18 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nPr\n0.00 0.50 0.50\nPr\n0.50 0.00 0.50\nPr\n0.50 0.50 0.00\nEr\n0.00 0.00 0.00", + "slices": "Pr Pr Pr Er 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "C2/m\nAu (1a) [Au@@]123[Au@]45[Mn]673[Au]389%10[Mn]%11%122[Au@@]21[Au]158[Mn]543[Au@@]37[Au]6%10%12[Au@@]4%11[Mn]921[Au@@]534\nAu (2i) [Mn@@]123[Au@@]45[Au@@]61[Au@]17[Au@]82[Au]293[Au@]34[Mn]4%105[Mn]561[Au]1694[Mn]478[Mn]231[Au]%10564\nAu (2i) [Mn@@]123[Au]456[Au]783[Au]39%106[Au]6%111[Au]123[Au@]27[Mn]391[Au@@]1%11[Mn@]46[Au@]45[Mn]8%102[Au@@]314\nMn (2i) [Mn]1234567[Au]89%10[Au]%11%123[Au]3%134[Au]478[Au]7%10[Au]8%101[Au]12([Au]25([Au]678[Au]%1342)[Au]%1231)[Mn]9%11%10", + "composition": "Au5Mn2", + "cif_symmetrized": "data_Mn2Au5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.3\n_cell_length_b 3.94\n_cell_length_c 6.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 97.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mn2Au5\n_chemical_formula_sum 'Mn4 Au10'\n_cell_volume 241.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.08 0.5 0.72 1.0\n Au Au1 4 0.14 0.0 0.43 1.0\n Au Au2 4 0.21 0.5 0.15 1.0\n Au Au3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mn2Au5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 5.05\n_cell_length_c 6.63\n_cell_angle_alpha 96.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2Au5\n_chemical_formula_sum 'Mn2 Au5'\n_cell_volume 120.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.58 0.15 0.72 1.0\n Mn Mn1 1 0.42 0.85 0.28 1.0\n Au Au2 1 0.86 0.73 0.57 1.0\n Au Au3 1 0.71 0.43 0.15 1.0\n Au Au4 1 0.29 0.57 0.85 1.0\n Au Au5 1 0.14 0.27 0.43 1.0\n Au Au6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 5.0\nAu 2 2.8 1 31\nAu 2 2.8 3 63 1 -69\nAu 1 2.8 3 60 2 -74\nAu 1 2.8 4 44 3 92\nAu 4 2.9 6 63 2 -110", + "mbid": "mb-log-kvrh-08216", + "atom_sequences": "Mn Mn Au Au Au Au Au", + "atom_sequences_plusplus": "Mn Mn Au Au Au Au Au 3.94 5.05 6.63 96 90 112", + "crystal_text_llm": "3.9 5.0 6.6\n96 90 112\nMn\n0.58 0.15 0.72\nMn\n0.42 0.85 0.28\nAu\n0.86 0.73 0.57\nAu\n0.71 0.43 0.15\nAu\n0.29 0.57 0.85\nAu\n0.14 0.27 0.43\nAu\n0.00 0.00 0.00", + "slices": "Mn Mn Au Au Au Au Au 0 2 - - o 0 2 o - o 0 2 o o o 0 6 o o + 0 6 + o + 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o - o 0 4 + o o 0 1 o - o 0 3 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 o o o 1 6 o + o 1 6 + + o 1 5 o + o 1 5 o o o 1 5 + + o 1 4 o o - 2 5 o o o 2 5 + o o 2 5 + + o 2 4 o o o 2 4 + o o 2 3 o o o 2 6 + + + 3 6 o o o 3 6 + o o 3 6 + + o 3 5 o o o 3 5 + o o 3 4 o o - 3 4 + o - 4 6 o + + 4 6 o o + 4 6 + + + 4 5 o o o 5 6 o o o " + }, + { + "local_env": "P6/mmm\nEr (1a) [Hg]12[Hg]3[Er]4562[Hg@@]21[Hg]5[Hg]6[Hg@@]34[Er]1342[Hg@]25[Hg@]64[Hg@]43[Hg@@]31[Er]1564[Hg]2[Hg]31\nHg (2d) [Hg]12[Er@]34[Er@]56[Hg]783[Er@@]31[Er]197[Hg]7%103[Er]3%112[Hg]245[Hg]8173[Er]%10%112[Hg]69", + "composition": "ErHg2", + "cif_symmetrized": "data_ErHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ErHg2\n_chemical_formula_sum 'Er1 Hg2'\n_cell_volume 72.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_ErHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErHg2\n_chemical_formula_sum 'Er1 Hg2'\n_cell_volume 72.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Er\nHg 1 3.3\nHg 2 2.9 1 65", + "mbid": "mb-log-kvrh-08227", + "atom_sequences": "Er Hg Hg", + "atom_sequences_plusplus": "Er Hg Hg 4.94 4.94 3.42 90 90 120", + "crystal_text_llm": "4.9 4.9 3.4\n90 90 119\nEr\n0.00 0.00 0.00\nHg\n0.33 0.67 0.50\nHg\n0.67 0.33 0.50", + "slices": "Er Hg Hg 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "R-3m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al].[Li][Li].[Li].[Al]", + "composition": "AlLiO2", + "cif_symmetrized": "data_LiAlO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.83\n_cell_length_b 2.83\n_cell_length_c 14.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiAlO2\n_chemical_formula_sum 'Li3 Al3 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Al Al1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_LiAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 32.41\n_cell_angle_beta 32.41\n_cell_angle_gamma 32.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlO2\n_chemical_formula_sum 'Li1 Al1 O2'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.5 0.5 0.5 1.0\n O O1 1 0.24 0.24 0.24 1.0\n O O2 1 0.76 0.76 0.76 1.0\n", + "zmatrix": "Li\nAl 1 7.2\nO 1 3.4 2 0\nO 2 3.8 3 180 1 -90", + "mbid": "mb-log-kvrh-08230", + "atom_sequences": "Li Al O O", + "atom_sequences_plusplus": "Li Al O O 5.07 5.07 5.07 32 32 32", + "crystal_text_llm": "5.1 5.1 5.1\n32 32 32\nLi\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.24 0.24 0.24\nO\n0.76 0.76 0.76", + "slices": "Li Al O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P321\nCo (1a) F[Co](F)(F)(F)(F)F\nCo (2d) F[Co](F)(F)(F)(F)F\nF (3f) F[Co](F)F.F[Co]F\nF (6g) F[Co](F)F.F[Co]F", + "composition": "Co3F9", + "cif_symmetrized": "data_CoF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CoF3\n_chemical_formula_sum 'Co1 F3'\n_cell_volume 57.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CoF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoF3\n_chemical_formula_sum 'Co3 F9'\n_cell_volume 171.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co9 1 0.67 0.33 0.33 1.0\n Co Co10 1 0.33 0.67 0.67 1.0\n Co Co11 1 0.0 0.0 0.0 1.0\n F F0 1 0.67 0.83 0.83 1.0\n F F1 1 0.17 0.83 0.83 1.0\n F F2 1 0.17 0.33 0.83 1.0\n F F3 1 0.5 0.5 0.5 1.0\n F F4 1 0.5 0.0 0.5 1.0\n F F5 1 0.0 0.5 0.5 1.0\n F F6 1 0.83 0.67 0.17 1.0\n F F7 1 0.33 0.17 0.17 1.0\n F F8 1 0.83 0.17 0.17 1.0\n", + "zmatrix": "Co\nCo 1 3.9\nCo 1 3.9 2 89\nF 2 1.9 1 89 3 -180\nF 2 1.9 4 91 1 180\nF 2 1.9 4 91 5 -91\nF 2 1.9 1 0 4 44\nF 1 1.9 7 91 6 0\nF 2 1.9 6 88 5 -89\nF 1 1.9 7 88 8 180\nF 3 1.9 1 0 8 137\nF 1 1.9 8 89 11 -91", + "mbid": "mb-log-kvrh-08234", + "atom_sequences": "Co Co Co F F F F F F F F F", + "atom_sequences_plusplus": "Co Co Co F F F F F F F F F 5.52 5.52 6.51 90 90 120", + "crystal_text_llm": "5.5 5.5 6.5\n90 90 120\nCo\n0.67 0.33 0.33\nCo\n0.33 0.67 0.67\nCo\n0.00 0.00 0.00\nF\n0.67 0.83 0.83\nF\n0.17 0.83 0.83\nF\n0.17 0.33 0.83\nF\n0.50 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.00 0.50 0.50\nF\n0.83 0.67 0.17\nF\n0.33 0.17 0.17\nF\n0.83 0.17 0.17", + "slices": "Co F F F 0 1 - - o 0 1 o - o 0 3 - o o 0 3 - o - 0 2 o o - 0 2 o - - " + }, + { + "local_env": "Pm-3m\nU (1a) [In][U]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[U]23[In][U]451[In][U]16([In]4)[In]5[U]([In]2)([In]3)([In]1)[In]6", + "composition": "In3U", + "cif_symmetrized": "data_UIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural UIn3\n_chemical_formula_sum 'U1 In3'\n_cell_volume 100.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_UIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UIn3\n_chemical_formula_sum 'U1 In3'\n_cell_volume 100.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "U\nIn 1 3.3\nIn 1 3.3 2 60\nIn 2 3.3 3 60 1 71", + "mbid": "mb-log-kvrh-08243", + "atom_sequences": "U In In In", + "atom_sequences_plusplus": "U In In In 4.65 4.65 4.65 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nU\n0.00 0.00 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00", + "slices": "U In In In 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "C2/m\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Mn]\nO (2i) [V]O[Mn].[Mn]", + "composition": "MnO6V2", + "cif_symmetrized": "data_MnV2O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.55\n_cell_length_b 3.56\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 220.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n V V1 4 0.2 0.0 0.66 1.0\n O O2 4 0.04 0.0 0.72 1.0\n O O3 4 0.15 0.5 0.12 1.0\n O O4 4 0.2 0.5 0.57 1.0\n", + "cif_p1": "data_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 5.1\n_cell_length_c 6.94\n_cell_angle_alpha 109.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn1 V2 O6'\n_cell_volume 110.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n V V1 1 0.8 0.6 0.34 1.0\n V V2 1 0.2 0.4 0.66 1.0\n O O3 1 0.65 0.3 0.12 1.0\n O O4 1 0.35 0.7 0.88 1.0\n O O5 1 0.96 0.91 0.28 1.0\n O O6 1 0.04 0.09 0.72 1.0\n O O7 1 0.7 0.4 0.57 1.0\n O O8 1 0.3 0.6 0.43 1.0\n", + "zmatrix": "Mn\nV 1 3.5\nV 2 3.2 1 79\nO 2 1.7 1 32 3 144\nO 3 1.7 2 105 4 -180\nO 2 1.7 4 106 1 -109\nO 3 1.7 5 106 2 145\nO 3 1.9 2 39 7 41\nO 2 1.9 3 39 8 -180", + "mbid": "mb-log-kvrh-08249", + "atom_sequences": "Mn V V O O O O O O", + "atom_sequences_plusplus": "Mn V V O O O O O O 3.56 5.1 6.94 109 90 110", + "crystal_text_llm": "3.6 5.1 6.9\n109 90 110\nMn\n0.00 0.00 0.00\nV\n0.80 0.60 0.34\nV\n0.20 0.40 0.66\nO\n0.65 0.30 0.12\nO\n0.35 0.70 0.88\nO\n0.96 0.91 0.28\nO\n0.04 0.09 0.72\nO\n0.70 0.40 0.57\nO\n0.30 0.60 0.43", + "slices": "Mn V V O O O O O O 0 4 - - - 0 4 o - - 0 6 o o - 0 3 - o o 0 3 o o o 0 5 - - o 1 8 o o o 1 8 + o o 1 3 o o o 1 5 o o o 1 7 o o o 2 7 - o o 2 7 o o o 2 6 o o o 2 4 o o o 2 8 o o o " + }, + { + "local_env": "P-43m\nCd (1a) [S][Cd]([S])([S])[S]\nZn (3c) [S][Zn]([S])([S])[S]\nS (4e) [Zn]S([Cd])([Zn])[Zn]", + "composition": "CdS4Zn3", + "cif_symmetrized": "data_Zn3CdS4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Zn3CdS4\n_chemical_formula_sum 'Zn3 Cd1 S4'\n_cell_volume 173.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.0 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n S S2 4 0.26 0.26 0.26 1.0\n", + "cif_p1": "data_Zn3CdS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3CdS4\n_chemical_formula_sum 'Zn3 Cd1 S4'\n_cell_volume 173.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.0 0.0 0.0 1.0\n S S4 1 0.26 0.26 0.26 1.0\n S S5 1 0.74 0.74 0.26 1.0\n S S6 1 0.26 0.74 0.74 1.0\n S S7 1 0.74 0.26 0.74 1.0\n", + "zmatrix": "Zn\nZn 1 3.9\nZn 1 3.9 2 60\nCd 1 3.9 2 60 3 71\nS 3 2.4 1 34 2 31\nS 3 2.4 5 104 1 64\nS 1 2.4 6 56 5 144\nS 2 2.4 6 56 7 -72", + "mbid": "mb-log-kvrh-08252", + "atom_sequences": "Zn Zn Zn Cd S S S S", + "atom_sequences_plusplus": "Zn Zn Zn Cd S S S S 5.57 5.57 5.57 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nZn\n0.00 0.50 0.50\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.00\nCd\n0.00 0.00 0.00\nS\n0.26 0.26 0.26\nS\n0.74 0.74 0.26\nS\n0.26 0.74 0.74\nS\n0.74 0.26 0.74", + "slices": "Zn Zn Zn Cd S S S S 0 7 - o o 0 5 - o o 0 4 o o o 0 6 o o o 1 6 o - o 1 4 o o o 1 5 o - o 1 7 o o o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 5 - - o 3 7 - o - 3 6 o - - 3 4 o o o " + }, + { + "local_env": "I4_1/amd\nZr (2a) [O][Zr]([O])([O])([O])([O])[O]\nO (4e) [Zr]1O[Zr]O[Zr]O1", + "composition": "O4Zr2", + "cif_symmetrized": "data_ZrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 10.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 178.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.0 1.0\n O O1 8 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 6.11\n_cell_length_c 4.06\n_cell_angle_alpha 70.58\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr2 O4'\n_cell_volume 89.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 1.0 1.0\n Zr Zr1 1 0.75 0.5 0.75 1.0\n O O2 1 0.8 0.6 0.2 1.0\n O O3 1 0.2 0.4 0.8 1.0\n O O4 1 0.95 0.9 0.55 1.0\n O O5 1 0.55 0.1 0.95 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nO 2 2.1 1 101\nO 2 2.1 1 39 3 81\nO 2 2.2 3 76 4 -104\nO 1 2.1 2 39 4 180", + "mbid": "mb-log-kvrh-08253", + "atom_sequences": "Zr Zr O O O O", + "atom_sequences_plusplus": "Zr Zr O O O O 4.06 6.11 4.06 70 90 109", + "crystal_text_llm": "4.1 6.1 4.1\n70 90 109\nZr\n0.00 0.00 1.00\nZr\n0.75 0.50 0.75\nO\n0.80 0.60 0.20\nO\n0.20 0.40 0.80\nO\n0.95 0.90 0.55\nO\n0.55 0.10 0.95", + "slices": "Zr Zr O O O O 0 2 - - + 0 3 o o o 0 5 - o o 0 5 o o o 0 4 - - o 0 4 - - + 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o o + 1 5 o o o 1 4 o o o " + }, + { + "local_env": "P-6m2\nNb (1a) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (1f) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2g) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2h) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2h) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nNb (2i) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Nb4Se8", + "cif_symmetrized": "data_NbSe2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 26.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 277.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.67 0.33 0.75 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n Nb Nb2 1 0.67 0.33 0.5 1.0\n Se Se3 2 0.0 0.0 0.31 1.0\n Se Se4 2 0.33 0.67 0.56 1.0\n Se Se5 2 0.33 0.67 0.81 1.0\n Se Se6 2 0.67 0.33 0.94 1.0\n", + "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 26.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 277.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.5 1.0\n Nb Nb1 1 0.33 0.67 0.0 1.0\n Nb Nb2 1 0.0 0.0 0.75 1.0\n Nb Nb3 1 0.0 0.0 0.25 1.0\n Se Se4 1 1.0 1.0 0.94 1.0\n Se Se5 1 1.0 1.0 0.06 1.0\n Se Se6 1 0.33 0.67 0.69 1.0\n Se Se7 1 0.33 0.67 0.31 1.0\n Se Se8 1 0.67 0.33 0.81 1.0\n Se Se9 1 0.67 0.33 0.19 1.0\n Se Se10 1 0.67 0.33 0.56 1.0\n Se Se11 1 0.67 0.33 0.44 1.0\n", + "zmatrix": "Nb\nNb 1 13.4\nNb 1 6.6 2 171\nNb 1 6.6 2 9 3 -180\nSe 3 6.1 1 145 4 -30\nSe 2 2.6 4 59 1 50\nSe 3 2.6 1 50 5 30\nSe 4 2.6 1 50 6 -30\nSe 3 2.6 5 25 7 89\nSe 4 2.6 6 25 8 -89\nSe 1 2.6 7 42 3 -99\nSe 1 2.6 11 81 8 21", + "mbid": "mb-log-kvrh-08254", + "atom_sequences": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 3.47 3.47 26.57 90 90 119", + "crystal_text_llm": "3.5 3.5 26.6\n90 90 119\nNb\n0.00 0.00 0.50\nNb\n0.33 0.67 0.00\nNb\n0.00 0.00 0.75\nNb\n0.00 0.00 0.25\nSe\n1.00 1.00 0.94\nSe\n1.00 1.00 0.06\nSe\n0.33 0.67 0.69\nSe\n0.33 0.67 0.31\nSe\n0.67 0.33 0.81\nSe\n0.67 0.33 0.19\nSe\n0.67 0.33 0.56\nSe\n0.67 0.33 0.44", + "slices": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 0 11 - o o 0 11 - - o 0 11 o o o 0 10 - o o 0 10 - - o 0 10 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 5 - o o 1 5 - - o 1 5 o o o 2 6 - - o 2 6 o - o 2 6 o o o 2 8 - - o 2 8 - o o 2 8 o o o 3 9 - - o 3 9 - o o 3 9 o o o 3 7 - - o 3 7 o - o 3 7 o o o " + }, + { + "local_env": "Imma\nS (2e) [Bi][S]([Bi])[Bi].[Li].[Li].[Li]\nS (2e) [Bi][S]([Bi])[Bi].[Li].[Li].[Li]\nLi (2e) [Li].[S].[S].[S].[S].[S].[S]\nBi (2e) [S][Bi]([S])[S].[S].[S].[S]", + "composition": "Bi2Li2S4", + "cif_symmetrized": "data_LiBiS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 11.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiBiS2\n_chemical_formula_sum 'Li4 Bi4 S8'\n_cell_volume 350.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.0 1.0\n Bi Bi1 4 0.0 0.0 0.5 1.0\n S S2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiBiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 10.47\n_cell_length_c 6.88\n_cell_angle_alpha 29.16\n_cell_angle_beta 55.02\n_cell_angle_gamma 41.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBiS2\n_chemical_formula_sum 'Li2 Bi2 S4'\n_cell_volume 175.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li2 1 0.0 0.0 1.0 1.0\n Li Li3 1 0.75 0.5 0.0 1.0\n Bi Bi0 1 0.25 0.5 1.0 1.0\n Bi Bi1 1 0.5 0.0 0.0 1.0\n S S4 1 0.5 0.5 0.5 1.0\n S S5 1 0.25 0.0 0.5 1.0\n S S6 1 1.0 0.5 0.5 1.0\n S S7 1 0.75 1.0 0.5 1.0\n", + "zmatrix": "Li\nLi 1 6.8\nBi 2 5.6 1 66\nBi 1 5.6 2 66 3 -180\nS 2 2.8 3 0 1 -130\nS 1 2.8 4 0 2 130\nS 5 3.9 3 90 2 149\nS 7 4.0 3 90 5 150", + "mbid": "mb-log-kvrh-08256", + "atom_sequences": "Li Li Bi Bi S S S S", + "atom_sequences_plusplus": "Li Li Bi Bi S S S S 7.89 10.47 6.88 29 55 41", + "crystal_text_llm": "7.9 10.5 6.9\n29 55 41\nLi\n0.00 0.00 1.00\nLi\n0.75 0.50 0.00\nBi\n0.25 0.50 1.00\nBi\n0.50 0.00 0.00\nS\n0.50 0.50 0.50\nS\n0.25 0.00 0.50\nS\n1.00 0.50 0.50\nS\n0.75 1.00 0.50", + "slices": "Li Li Bi Bi S S S S 0 6 - - + 0 6 - o o 0 7 - - + 0 4 - o o 0 4 o - + 0 5 o o o 1 7 o - o 1 7 o o - 1 4 o o o 1 5 o + - 1 5 + o o 1 6 o o - 2 5 o o + 2 5 o + o 2 7 - o o 2 7 o - + 2 6 - o + 2 4 o o o 3 4 o - o 3 4 o o - 3 6 - o - 3 6 o - o 3 5 o o o 3 7 o - - " + }, + { + "local_env": "I4_1/a\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nV (2b) [O][V]([O])([O])[O]\nO (8f) [V]O[Bi]", + "composition": "Bi2O8V2", + "cif_symmetrized": "data_VBiO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 11.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V4 Bi4 O16'\n_cell_volume 315.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.5 1.0\n Bi Bi1 4 0.0 0.0 0.0 1.0\n O O2 16 0.14 0.25 0.83 1.0\n", + "cif_p1": "data_VBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 6.92\n_cell_angle_alpha 112.02\n_cell_angle_beta 112.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V2 Bi2 O8'\n_cell_volume 157.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.87 0.62 0.75 1.0\n V V9 1 0.12 0.38 0.25 1.0\n Bi Bi10 1 0.38 0.13 0.75 1.0\n Bi Bi11 1 0.63 0.88 0.25 1.0\n O O0 1 0.94 0.3 0.59 1.0\n O O1 1 0.3 0.44 0.09 1.0\n O O2 1 0.8 0.15 0.09 1.0\n O O3 1 0.65 0.8 0.59 1.0\n O O4 1 0.35 0.2 0.41 1.0\n O O5 1 0.2 0.85 0.91 1.0\n O O6 1 0.06 0.7 0.41 1.0\n O O7 1 0.7 0.56 0.91 1.0\n", + "zmatrix": "V\nV 1 3.9\nBi 1 3.7 2 62\nBi 2 3.7 1 62 3 -180\nO 1 1.8 3 77 2 -89\nO 2 1.8 4 35 5 -98\nO 6 3.0 5 48 4 92\nO 1 1.8 4 28 5 -141\nO 2 1.8 3 28 5 32\nO 3 3.7 8 53 1 121\nO 2 1.8 8 66 6 -117\nO 1 1.8 3 35 5 -146", + "mbid": "mb-log-kvrh-08263", + "atom_sequences": "V V Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "V V Bi Bi O O O O O O O O 5.19 5.19 6.92 112 112 90", + "crystal_text_llm": "5.2 5.2 6.9\n112 112 89\nV\n0.87 0.62 0.75\nV\n0.12 0.38 0.25\nBi\n0.38 0.13 0.75\nBi\n0.63 0.88 0.25\nO\n0.94 0.30 0.59\nO\n0.30 0.44 0.09\nO\n0.80 0.15 0.09\nO\n0.65 0.80 0.59\nO\n0.35 0.20 0.41\nO\n0.20 0.85 0.91\nO\n0.06 0.70 0.41\nO\n0.70 0.56 0.91", + "slices": "V V Bi Bi O O O O O O O O 0 11 o o o 0 7 o o o 0 4 o o o 0 9 + o o 1 6 - o o 1 10 o o o 1 8 o o o 1 5 o o o 2 10 o - o 2 9 o - o 2 8 o o o 2 4 - o o 2 5 o o + 2 7 o - o 2 11 o o o 2 6 o o + 3 9 o o - 3 5 o o o 3 8 o + o 3 11 o o - 3 10 + o o 3 7 o o o 3 6 o + o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Eu]2[Eu][Eu]3456[Eu]78([Eu@]91[Eu]2[Eu]17([Eu]3([Mg]9)([Mg]6)[Mg]1)[Mg]8)([Mg]4)[Mg]5\nEu (1b) [Eu][Mg][Eu][Mg][Eu@@]12[Mg][Eu][Mg][Eu]([Mg]2)[Mg][Eu]([Mg]1)[Mg][Eu]", + "composition": "EuMg", + "cif_symmetrized": "data_EuMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuMg\n_chemical_formula_sum 'Eu1 Mg1'\n_cell_volume 69.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.5 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_EuMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuMg\n_chemical_formula_sum 'Eu1 Mg1'\n_cell_volume 69.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Eu\nMg 1 3.6", + "mbid": "mb-log-kvrh-08269", + "atom_sequences": "Eu Mg", + "atom_sequences_plusplus": "Eu Mg 4.11 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nEu\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Eu Mg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nHf (1a) [Co]1234[Co]567[B]83[Co]39%10[B]%112[Co]2%121[Hf]1%1345[Co]456[B]67[Co]789[Co]896[B]65[Co]5%134[Co]421[B]1%12[Co]23%11[Co]3%111[B]54[Co]96%11[Hf]%107823.[Hf]\nB (2c) [Co@@]123[Hf@@]45[Co]673[Co]382[Hf@]21[Co@]14[Co]495[Co]21([B]634)[Hf]789\nCo (3g) [Hf][B@@]12[Co@]34[Co@@]51[Co]1672[B@@]45[Hf][Co]241[B@@]6([Co]4[B@@]72[Hf]3)[Hf]", + "composition": "B2Co3Hf", + "cif_symmetrized": "data_HfCo3B2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HfCo3B2\n_chemical_formula_sum 'Hf1 Co3 B2'\n_cell_volume 61.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n B B2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HfCo3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCo3B2\n_chemical_formula_sum 'Hf1 Co3 B2'\n_cell_volume 61.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf5 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.5 0.5 0.5 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Hf\nCo 1 2.9\nCo 2 2.4 1 65\nCo 2 2.4 1 65 3 -146\nB 3 2.1 2 54 1 78\nB 4 2.1 2 54 1 -78", + "mbid": "mb-log-kvrh-08273", + "atom_sequences": "Hf Co Co Co B B", + "atom_sequences_plusplus": "Hf Co Co Co B B 4.82 4.82 3.05 90 90 120", + "crystal_text_llm": "4.8 4.8 3.1\n90 90 120\nHf\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00", + "slices": "Hf Co Co Co B B 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 0 o o + 1 5 o o o 1 5 o o + 1 2 o + o 1 2 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o o + 2 3 o - o 2 3 + o o 2 5 o - o 2 5 o - + 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "C2/c\nMg (2e) [O][Mg][O].[O].[O].[O].[O]\nMg (2e) [O][Mg][O].[O].[O].[O].[O]\nO (4f) [Mg]O[Si].[Mg]\nO (4f) [Mg]O[Si].[Mg][Mg]\nSi (4f) [O][Si]([O])([O])[O]\nO (4f) [Si]O[Si]", + "composition": "Mg4O12Si4", + "cif_symmetrized": "data_MgSiO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.92\n_cell_length_b 8.9\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg8 Si8 O24'\n_cell_volume 445.09\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.1 0.25 1.0\n Mg Mg1 4 0.0 0.26 0.75 1.0\n Si Si2 8 0.21 0.41 0.23 1.0\n O O3 8 0.12 0.09 0.65 1.0\n O O4 8 0.12 0.25 0.14 1.0\n O O5 8 0.15 0.49 0.45 1.0\n", + "cif_p1": "data_MgSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 6.66\n_cell_length_c 6.66\n_cell_angle_alpha 83.82\n_cell_angle_beta 74.86\n_cell_angle_gamma 74.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg4 Si4 O12'\n_cell_volume 222.54\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.1 0.9 1.0\n Mg Mg1 1 0.25 0.9 0.1 1.0\n Mg Mg2 1 0.75 0.74 0.26 1.0\n Mg Mg3 1 0.25 0.26 0.74 1.0\n Si Si4 1 0.77 0.61 0.8 1.0\n Si Si5 1 0.73 0.2 0.39 1.0\n Si Si6 1 0.23 0.39 0.2 1.0\n Si Si7 1 0.27 0.8 0.61 1.0\n O O8 1 0.65 0.79 0.97 1.0\n O O9 1 0.85 0.03 0.21 1.0\n O O10 1 0.35 0.21 0.03 1.0\n O O11 1 0.15 0.97 0.79 1.0\n O O12 1 0.86 0.37 0.87 1.0\n O O13 1 0.64 0.13 0.63 1.0\n O O14 1 0.14 0.63 0.13 1.0\n O O15 1 0.36 0.87 0.37 1.0\n O O16 1 0.55 0.64 0.65 1.0\n O O17 1 0.95 0.35 0.36 1.0\n O O18 1 0.45 0.36 0.35 1.0\n O O19 1 0.05 0.65 0.64 1.0\n", + "zmatrix": "Mg\nMg 1 7.7\nMg 2 3.0 1 42\nMg 1 3.0 3 62 2 0\nSi 1 3.5 3 37 4 -114\nSi 4 3.0 1 70 3 43\nSi 6 3.1 2 41 4 68\nSi 3 3.0 5 56 2 3\nO 5 1.6 8 90 1 -123\nO 6 1.6 7 91 4 132\nO 7 1.6 10 62 6 179\nO 8 1.6 9 64 5 -179\nO 5 1.6 1 22 9 84\nO 6 1.6 4 40 1 20\nO 7 1.6 2 22 11 -84\nO 8 1.6 3 40 2 -20\nO 5 1.7 8 19 16 -67\nO 6 1.7 3 43 10 83\nO 7 1.7 6 19 14 67\nO 8 1.7 4 43 12 -83", + "mbid": "mb-log-kvrh-08276", + "atom_sequences": "Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O 5.38 6.66 6.66 83 74 74", + "crystal_text_llm": "5.4 6.7 6.7\n83 74 74\nMg\n0.75 0.10 0.90\nMg\n0.25 0.90 0.10\nMg\n0.75 0.74 0.26\nMg\n0.25 0.26 0.74\nSi\n0.77 0.61 0.80\nSi\n0.73 0.20 0.39\nSi\n0.23 0.39 0.20\nSi\n0.27 0.80 0.61\nO\n0.65 0.79 0.97\nO\n0.85 0.03 0.21\nO\n0.35 0.21 0.03\nO\n0.15 0.97 0.79\nO\n0.86 0.37 0.87\nO\n0.64 0.13 0.63\nO\n0.14 0.63 0.13\nO\n0.36 0.87 0.37\nO\n0.55 0.64 0.65\nO\n0.95 0.35 0.36\nO\n0.45 0.36 0.35\nO\n0.05 0.65 0.64", + "slices": "Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O 0 8 o - o 0 13 o o o 0 10 o o + 0 11 + - o 0 9 o o + 0 12 o o o 1 14 o o o 1 11 o o - 1 9 - + o 1 8 o o - 1 15 o o o 1 10 o + o 2 8 o o - 2 15 o o o 2 14 + o o 2 9 o + o 3 11 o - o 3 12 - o o 3 13 o o o 3 10 o o + 4 16 o o o 4 8 o o o 4 12 o o o 4 19 + o o 5 13 o o o 5 18 o o o 5 9 o o o 5 17 o o o 6 17 - o o 6 14 o o o 6 10 o o o 6 18 o o o 7 19 o o o 7 11 o o o 7 16 o o o 7 15 o o o " + }, + { + "local_env": "R3m\nP (1a) [O]P(=O)([O])[O]\nO (1a) [P]O[Ga].[Ga].[Ga]\nO (3b) [Ga]O[Ga].[Ga]\nGa (3b) [O][Ga]([O])[O].[O].[O]\nO (3b) [P]O[Ga]", + "composition": "Ga3O7P", + "cif_symmetrized": "data_Ga3PO7\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 8.01\n_cell_length_b 8.01\n_cell_length_c 6.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural Ga3PO7\n_chemical_formula_sum 'Ga9 P3 O21'\n_cell_volume 378.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 9 0.07 0.54 0.95 1.0\n P P1 3 0.0 0.0 0.87 1.0\n O O2 9 0.21 0.41 0.06 1.0\n O O3 9 0.21 0.11 0.82 1.0\n O O4 3 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_Ga3PO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 102.03\n_cell_angle_beta 102.03\n_cell_angle_gamma 102.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3PO7\n_chemical_formula_sum 'Ga3 P1 O7'\n_cell_volume 126.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga8 1 0.58 0.97 0.58 1.0\n Ga Ga9 1 0.58 0.58 0.97 1.0\n Ga Ga10 1 0.97 0.58 0.58 1.0\n P P7 1 0.13 0.13 0.13 1.0\n O O0 1 0.29 0.97 0.29 1.0\n O O1 1 0.73 0.73 0.36 1.0\n O O2 1 0.73 0.36 0.73 1.0\n O O3 1 0.29 0.29 0.97 1.0\n O O4 1 0.97 0.29 0.29 1.0\n O O5 1 0.89 0.89 0.89 1.0\n O O6 1 0.36 0.73 0.73 1.0\n", + "zmatrix": "Ga\nGa 1 3.1\nGa 2 3.1 1 60\nP 1 4.4 3 69 2 -77\nO 1 1.9 4 69 2 -148\nO 1 1.9 3 35 5 -23\nO 3 1.9 2 35 6 -118\nO 2 1.9 7 95 4 62\nO 3 1.9 6 95 7 96\nO 2 2.2 3 44 1 -53\nO 1 1.9 2 35 10 -167", + "mbid": "mb-log-kvrh-08280", + "atom_sequences": "Ga Ga Ga P O O O O O O O", + "atom_sequences_plusplus": "Ga Ga Ga P O O O O O O O 5.15 5.15 5.15 102 102 102", + "crystal_text_llm": "5.2 5.2 5.2\n102 102 102\nGa\n0.58 0.97 0.58\nGa\n0.58 0.58 0.97\nGa\n0.97 0.58 0.58\nP\n0.13 0.13 0.13\nO\n0.29 0.97 0.29\nO\n0.73 0.73 0.36\nO\n0.73 0.36 0.73\nO\n0.29 0.29 0.97\nO\n0.97 0.29 0.29\nO\n0.89 0.89 0.89\nO\n0.36 0.73 0.73", + "slices": "Ga Ga Ga P O O O O O O O 0 4 o o o 0 10 o o o 0 5 o o o 0 9 o o o 0 6 o + o 1 7 o o o 1 10 o o o 1 6 o o o 1 9 o o o 1 5 o o + 2 6 o o o 2 5 o o o 2 9 o o o 2 8 o o o 2 10 + o o 3 9 - - - 3 8 - o o 3 4 o - o 3 7 o o - " + }, + { + "local_env": "P-3m1\nTi (1a) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nLi (1b) [Li][Te].[Te].[Te].[Te].[Te].[Te]\nTe (2d) [Ti][Te][Ti].[Li].[Li].[Li].[Ti]", + "composition": "LiTe2Ti", + "cif_symmetrized": "data_LiTiTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiTiTe2\n_chemical_formula_sum 'Li1 Ti1 Te2'\n_cell_volume 95.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n Te Te2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_LiTiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiTe2\n_chemical_formula_sum 'Li1 Ti1 Te2'\n_cell_volume 95.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.33 0.67 0.24 1.0\n Te Te3 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Li\nTi 1 3.4\nTe 2 2.8 1 54\nTe 1 2.9 3 94 2 137", + "mbid": "mb-log-kvrh-08290", + "atom_sequences": "Li Ti Te Te", + "atom_sequences_plusplus": "Li Ti Te Te 3.99 3.99 6.89 90 90 120", + "crystal_text_llm": "4.0 4.0 6.9\n90 90 120\nLi\n0.00 0.00 0.50\nTi\n0.00 0.00 0.00\nTe\n0.33 0.67 0.24\nTe\n0.67 0.33 0.76", + "slices": "Li Ti Te Te 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o o + 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - " + }, + { + "local_env": "P4/mbm\nAl (2a) [Dy]12[Dy]3[Dy]456[Dy]782[Al]29%105[Ge@@]51[Dy@]1%11[Dy@@]5([Ge@@]342)[Dy]([Ge@@]68%10)[Dy]%11[Ge@]791\nGe (4g) [Dy]12[Dy@]34[Dy@@]51[Al]164[Dy]478[Al]923[Ge@@]14[Ge@]15[Dy@@]79[Dy@]681\nDy (4h) [Al]1[Ge]2[Al][Ge@]34[Ge@]51[Dy]1623[Ge]2[Al][Ge@@]36[Dy@]45[Ge@]13[Al]2", + "composition": "Al2Dy4Ge4", + "cif_symmetrized": "data_Dy2AlGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.02\n_cell_length_b 7.02\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Dy2AlGe2\n_chemical_formula_sum 'Dy4 Al2 Ge4'\n_cell_volume 212.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.18 0.68 0.5 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_Dy2AlGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 7.02\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2AlGe2\n_chemical_formula_sum 'Dy4 Al2 Ge4'\n_cell_volume 212.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.5 0.82 0.32 1.0\n Dy Dy7 1 0.5 0.68 0.82 1.0\n Dy Dy8 1 0.5 0.32 0.18 1.0\n Dy Dy9 1 0.5 0.18 0.68 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n Ge Ge2 1 0.0 0.37 0.87 1.0\n Ge Ge3 1 0.0 0.13 0.37 1.0\n Ge Ge4 1 0.0 0.63 0.13 1.0\n Ge Ge5 1 0.0 0.87 0.63 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nDy 1 3.7 2 90\nDy 3 3.7 2 45 1 180\nAl 1 3.4 3 57 2 -50\nAl 3 3.4 5 95 4 98\nGe 5 2.8 4 55 2 -68\nGe 5 2.8 6 26 3 -109\nGe 5 2.8 1 55 3 -68\nGe 5 2.8 2 55 1 -68", + "mbid": "mb-log-kvrh-08299", + "atom_sequences": "Dy Dy Dy Dy Al Al Ge Ge Ge Ge", + "atom_sequences_plusplus": "Dy Dy Dy Dy Al Al Ge Ge Ge Ge 4.31 7.02 7.02 90 90 90", + "crystal_text_llm": "4.3 7.0 7.0\n90 90 90\nDy\n0.50 0.82 0.32\nDy\n0.50 0.68 0.82\nDy\n0.50 0.32 0.18\nDy\n0.50 0.18 0.68\nAl\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nGe\n0.00 0.37 0.87\nGe\n0.00 0.13 0.37\nGe\n0.00 0.63 0.13\nGe\n0.00 0.87 0.63", + "slices": "Dy Dy Dy Dy Al Al Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 4 o o o 0 4 + o o 0 5 o + o 0 5 + + o 0 7 o + o 0 7 + + o 0 9 o o o 0 9 + o o 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o o o 0 3 o + o 1 4 o o o 1 4 + o o 1 8 o o + 1 8 + o + 1 6 o o o 1 6 + o o 1 9 o o o 1 9 + o o 1 5 o + + 1 5 + + + 1 3 o o o 1 3 o + o 1 2 o o + 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 8 o o o 2 8 + o o 2 6 o o - 2 6 + o - 2 4 o o o 2 4 + o o 2 3 o o - 2 3 o o o 3 7 o o o 3 7 + o o 3 9 o - o 3 9 + - o 3 5 o o + 3 5 + o + 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o 4 7 o o o 4 6 o o o 4 8 o o o 4 9 o o o 5 9 o - - 5 8 o - o 5 6 o o - 5 7 o o o 6 8 o o + 7 9 o - o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Zn]12[Cu@]34[Zn@@]56[Cu@]72[Zn@]28[Cu@@]91[Zn@]14[Cu]4%1062[Zn@]23[Cu@]35[Zn@]7%10[Cu@@]58[Zn@]94[Cu@@]12[Zn]35\nZn (1b) [Cu]12345[Zn@]67[Cu]89%104[Zn@@]43[Cu]3%11%125[Zn]5%13%141[Cu]1%1568[Cu]68%16%14[Cu@@]%14([Zn@]23[Cu@]75[Zn@@]%15%16%14)[Zn@]%128[Cu]94%11%13[Zn@]%1016", + "composition": "CuZn", + "cif_symmetrized": "data_ZnCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 2.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZnCu\n_chemical_formula_sum 'Zn1 Cu1'\n_cell_volume 25.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 2.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu\n_chemical_formula_sum 'Zn1 Cu1'\n_cell_volume 25.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nCu 1 2.6", + "mbid": "mb-log-kvrh-08301", + "atom_sequences": "Zn Cu", + "atom_sequences_plusplus": "Zn Cu 2.96 2.96 2.96 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nZn\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Zn Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R-3m\nTi (1a) [S][Ti]([S])([S])([S])([S])[S]\nLi (1b) [Li][S].[S].[S].[S].[S].[S]\nS (2c) [Li]S12([Li])([Li])[Ti]3[Ti]1[Ti]23", + "composition": "LiS2Ti", + "cif_symmetrized": "data_LiTiS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 18.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiTiS2\n_chemical_formula_sum 'Li3 Ti3 S6'\n_cell_volume 193.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Ti Ti1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiTiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 6.44\n_cell_angle_alpha 74.28\n_cell_angle_beta 74.28\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiS2\n_chemical_formula_sum 'Li1 Ti1 S2'\n_cell_volume 64.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n S S2 1 0.25 0.25 0.24 1.0\n S S3 1 0.75 0.75 0.76 1.0\n", + "zmatrix": "Li\nTi 1 5.1\nS 2 2.5 1 1\nS 1 2.6 3 180 2 51", + "mbid": "mb-log-kvrh-08306", + "atom_sequences": "Li Ti S S", + "atom_sequences_plusplus": "Li Ti S S 3.49 3.49 6.44 74 74 60", + "crystal_text_llm": "3.5 3.5 6.4\n74 74 59\nLi\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nS\n0.25 0.25 0.24\nS\n0.75 0.75 0.76", + "slices": "Li Ti S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nMo (1a) F[Mo](F)(F)(F)(F)F\nF (3d) F[Mo].[Mo]", + "composition": "F3Mo", + "cif_symmetrized": "data_MoF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MoF3\n_chemical_formula_sum 'Mo1 F3'\n_cell_volume 74.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_MoF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoF3\n_chemical_formula_sum 'Mo1 F3'\n_cell_volume 74.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n F F1 1 0.0 0.5 0.0 1.0\n F F2 1 0.5 0.0 0.0 1.0\n F F3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Mo\nF 1 2.1\nF 1 2.1 2 90\nF 1 2.1 2 90 3 90", + "mbid": "mb-log-kvrh-08319", + "atom_sequences": "Mo F F F", + "atom_sequences_plusplus": "Mo F F F 4.2 4.2 4.2 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nMo\n0.00 0.00 0.00\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00\nF\n0.00 0.00 0.50", + "slices": "Mo F F F 0 2 - o o 0 2 o o o 0 1 o - o 0 1 o o o 0 3 o o - 0 3 o o o " + }, + { + "local_env": "Pnma\nP (4c) [O]P(=O)([O])[O]\nFe (4c) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [P]O[Fe]\nO (4c) [P]O[Fe]\nO (8d) [Fe][P]O[Fe]", + "composition": "Fe4O16P4", + "cif_symmetrized": "data_FePO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.01\n_cell_length_b 5.93\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe4 P4 O16'\n_cell_volume 290.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.22 0.25 0.47 1.0\n P P1 4 0.1 0.75 0.42 1.0\n O O2 8 0.17 0.55 0.27 1.0\n O O3 4 0.05 0.25 0.65 1.0\n O O4 4 0.12 0.75 0.73 1.0\n", + "cif_p1": "data_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.01\n_cell_length_b 5.93\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe4 P4 O16'\n_cell_volume 290.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe20 1 0.78 0.25 0.53 1.0\n Fe Fe21 1 0.72 0.75 0.03 1.0\n Fe Fe22 1 0.28 0.25 0.97 1.0\n Fe Fe23 1 0.22 0.75 0.47 1.0\n P P16 1 0.1 0.25 0.42 1.0\n P P17 1 0.4 0.75 0.92 1.0\n P P18 1 0.6 0.25 0.08 1.0\n P P19 1 0.9 0.75 0.58 1.0\n O O0 1 0.55 0.75 0.85 1.0\n O O1 1 0.88 0.75 0.27 1.0\n O O2 1 0.83 0.95 0.73 1.0\n O O3 1 0.83 0.55 0.73 1.0\n O O4 1 0.05 0.75 0.65 1.0\n O O5 1 0.12 0.25 0.73 1.0\n O O6 1 0.17 0.05 0.27 1.0\n O O7 1 0.17 0.45 0.27 1.0\n O O8 1 0.33 0.55 0.77 1.0\n O O9 1 0.67 0.45 0.23 1.0\n O O10 1 0.38 0.75 0.23 1.0\n O O11 1 0.45 0.25 0.15 1.0\n O O12 1 0.95 0.25 0.35 1.0\n O O13 1 0.62 0.25 0.77 1.0\n O O14 1 0.67 0.05 0.23 1.0\n O O15 1 0.33 0.95 0.77 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 1 5.4 2 97\nFe 3 3.9 2 50 1 180\nP 3 3.2 4 53 1 -109\nP 4 2.8 3 55 5 -174\nP 1 2.8 2 55 4 65\nP 2 3.2 1 53 7 174\nO 6 1.5 8 7 4 180\nO 8 1.5 2 24 1 107\nO 8 1.6 10 112 9 -55\nO 8 1.6 1 33 11 46\nO 4 1.9 5 72 6 -97\nO 5 1.5 3 24 13 -71\nO 5 1.6 14 112 3 55\nO 5 1.6 4 33 15 -46\nO 6 1.6 3 33 4 -22\nO 7 1.6 2 33 1 22\nO 4 1.9 16 85 17 93\nO 7 1.5 18 112 19 -26\nO 1 1.9 12 89 10 56\nO 1 1.9 12 85 18 -93\nO 7 1.6 1 50 18 168\nO 6 1.6 4 50 17 -168", + "mbid": "mb-log-kvrh-08352", + "atom_sequences": "Fe Fe Fe Fe P P P P O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe P P P P O O O O O O O O O O O O O O O O 10.01 5.93 4.89 90 90 90", + "crystal_text_llm": "10.0 5.9 4.9\n90 90 90\nFe\n0.78 0.25 0.53\nFe\n0.72 0.75 0.03\nFe\n0.28 0.25 0.97\nFe\n0.22 0.75 0.47\nP\n0.10 0.25 0.42\nP\n0.40 0.75 0.92\nP\n0.60 0.25 0.08\nP\n0.90 0.75 0.58\nO\n0.55 0.75 0.85\nO\n0.88 0.75 0.27\nO\n0.83 0.95 0.73\nO\n0.83 0.55 0.73\nO\n0.05 0.75 0.65\nO\n0.12 0.25 0.73\nO\n0.17 0.05 0.27\nO\n0.17 0.45 0.27\nO\n0.33 0.55 0.77\nO\n0.67 0.45 0.23\nO\n0.38 0.75 0.23\nO\n0.45 0.25 0.15\nO\n0.95 0.25 0.35\nO\n0.62 0.25 0.77\nO\n0.67 0.05 0.23\nO\n0.33 0.95 0.77", + "slices": "Fe Fe Fe Fe P P P P O O O O O O O O O O O O O O O O 0 22 o o o 0 17 o o o 0 21 o o o 0 10 o - o 0 20 o o o 0 11 o o o 1 17 o o o 1 8 o o - 1 22 o + o 1 11 o o - 1 10 o o - 1 9 o o o 2 14 o o + 2 13 o o o 2 15 o o + 2 23 o - o 2 16 o o o 2 19 o o + 3 15 o o o 3 14 o + o 3 12 o o o 3 16 o o o 3 18 o o o 3 23 o o o 4 20 - o o 4 14 o o o 4 15 o o o 4 13 o o o 5 16 o o o 5 23 o o o 5 18 o o + 5 8 o o o 6 19 o o o 6 22 o o o 6 21 o o - 6 17 o o o 7 11 o o o 7 9 o o o 7 10 o o o 7 12 + o o " + }, + { + "local_env": "Cmmm\nGa (1a) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nGa (1c) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6\nSc (2i) [Ga][Sc]1([Ga])([Ga])([Ga])[Ga]2[Ga]3[Sc]42[Ga]1[Ga]4[Ga][Sc][Ga]3\nGa (2j) [Ga]1[Sc]2[Ga][Sc]3[Ga][Sc@@]45[Ga][Sc]1[Sc@@]12[Ga]2[Sc@@]34[Ga]1[Ga]52", + "composition": "Ga4Sc2", + "cif_symmetrized": "data_ScGa2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.12\n_cell_length_b 12.74\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ScGa2\n_chemical_formula_sum 'Sc4 Ga8'\n_cell_volume 217.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.35 0.0 1.0\n Ga Ga1 4 0.0 0.18 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n Ga Ga3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.15\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa2\n_chemical_formula_sum 'Sc2 Ga4'\n_cell_volume 108.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.35 0.0 0.69 1.0\n Sc Sc1 1 0.65 0.0 0.31 1.0\n Ga Ga2 1 0.0 0.0 0.0 1.0\n Ga Ga3 1 0.5 0.5 0.0 1.0\n Ga Ga4 1 0.18 0.5 0.35 1.0\n Ga Ga5 1 0.82 0.5 0.65 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nGa 2 2.8 1 94\nGa 2 2.8 3 62 1 -124\nGa 2 2.9 1 58 4 -3\nGa 5 2.8 1 61 2 -72", + "mbid": "mb-log-kvrh-08358", + "atom_sequences": "Sc Sc Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sc Sc Ga Ga Ga Ga 4.12 4.15 6.69 90 107 90", + "crystal_text_llm": "4.1 4.1 6.7\n90 107 90\nSc\n0.35 0.00 0.69\nSc\n0.65 0.00 0.31\nGa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.18 0.50 0.35\nGa\n0.82 0.50 0.65", + "slices": "Sc Sc Ga Ga Ga Ga 0 4 o - o 0 4 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 1 - o o 0 1 o o o 0 2 o o + 0 2 + o + 0 3 o - + 0 3 o o + 1 3 o - o 1 3 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 2 o o o 1 2 + o o 1 5 o - o 1 5 o o o 2 5 - - - 2 5 - o - 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 o - o 2 4 o o o 3 5 - o - 3 5 o o - 3 4 o o o 3 4 + o o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "C2/m\nCd (1a) [S][Cd](Br)(Br)(Br)(Br)[S]\nCd (1c) [S][Cd]([S])([S])([S])([S])[S]\nBr (2i) Br[Cd].[S].[Br].[Br].[Cd].[Bi].[Bi].[Bi]\nS (2i) [Cd]S([Bi])([Bi])[Cd]\nS (2i) [Cd][S]([Bi])[Cd].[Br].[Bi].[Bi]\nBi (2i) [S][Bi]([S])[S].[S].[S].[Br].[Br]", + "composition": "Bi2Br2Cd2S4", + "cif_symmetrized": "data_CdBiS2Br\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.21\n_cell_length_b 4.06\n_cell_length_c 9.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CdBiS2Br\n_chemical_formula_sum 'Cd4 Bi4 S8 Br4'\n_cell_volume 520.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.0 0.0 0.5 1.0\n Bi Bi2 4 0.22 0.5 0.31 1.0\n S S3 4 0.08 0.0 0.26 1.0\n S S4 4 0.14 0.5 0.55 1.0\n Br Br5 4 0.14 0.5 0.93 1.0\n", + "cif_p1": "data_CdBiS2Br\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 6.91\n_cell_length_c 9.71\n_cell_angle_alpha 91.68\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBiS2Br\n_chemical_formula_sum 'Cd2 Bi2 S4 Br2'\n_cell_volume 260.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n Bi Bi2 1 0.28 0.56 0.69 1.0\n Bi Bi3 1 0.72 0.44 0.31 1.0\n S S4 1 0.36 0.71 0.45 1.0\n S S5 1 0.92 0.84 0.74 1.0\n S S6 1 0.64 0.29 0.55 1.0\n S S7 1 0.08 0.16 0.26 1.0\n Br Br8 1 0.36 0.72 0.07 1.0\n Br Br9 1 0.64 0.28 0.93 1.0\n", + "zmatrix": "Cd\nCd 1 4.9\nBi 1 4.1 2 115\nBi 1 4.0 3 64 2 34\nS 3 2.6 4 43 1 -126\nS 3 2.7 5 85 4 89\nS 4 2.6 1 44 3 53\nS 1 2.6 2 24 4 35\nBr 4 3.6 5 66 8 80\nBr 3 3.6 7 66 6 -80", + "mbid": "mb-log-kvrh-08362", + "atom_sequences": "Cd Cd Bi Bi S S S S Br Br", + "atom_sequences_plusplus": "Cd Cd Bi Bi S S S S Br Br 4.06 6.91 9.71 91 90 107", + "crystal_text_llm": "4.1 6.9 9.7\n91 90 107\nCd\n0.00 0.00 0.50\nCd\n0.00 0.00 0.00\nBi\n0.28 0.56 0.69\nBi\n0.72 0.44 0.31\nS\n0.36 0.71 0.45\nS\n0.92 0.84 0.74\nS\n0.64 0.29 0.55\nS\n0.08 0.16 0.26\nBr\n0.36 0.72 0.07\nBr\n0.64 0.28 0.93", + "slices": "Cd Cd Bi Bi S S S S Br Br 0 4 - - o 0 4 o - o 0 7 o o o 0 6 - o o 0 6 o o o 0 5 - - o 1 8 - - o 1 8 o - o 1 9 - o - 1 9 o o - 1 7 o o o 1 5 - - - 2 6 - o o 2 6 o o o 2 5 - o o 2 5 o o o 2 4 o o o 3 7 o o o 3 7 + o o 3 4 o o o 3 4 + o o 3 6 o o o " + }, + { + "local_env": "C2/m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nTi (2i) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][Ti]1[Ti]([Ti]21[Se][V]2)[Se].[Se]\nSe (2i) [Ti]1[Ti][V][Se][V]1.[Ti]", + "composition": "Se4Ti2V", + "cif_symmetrized": "data_Ti2VSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.57\n_cell_length_b 3.54\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2VSe4\n_chemical_formula_sum 'Ti4 V2 Se8'\n_cell_volume 274.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.71 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.11 0.0 0.44 1.0\n Se Se3 4 0.13 0.5 0.97 1.0\n", + "cif_p1": "data_Ti2VSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 6.42\n_cell_length_c 7.01\n_cell_angle_alpha 116.11\n_cell_angle_beta 104.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2VSe4\n_chemical_formula_sum 'Ti2 V1 Se4'\n_cell_volume 137.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.29 0.51 1.0\n Ti Ti1 1 0.75 0.71 0.49 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.11 0.44 0.22 1.0\n Se Se4 1 0.89 0.56 0.78 1.0\n Se Se5 1 0.37 0.03 0.73 1.0\n Se Se6 1 0.63 0.97 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 3.2\nV 1 3.1 2 93\nSe 1 2.5 3 53 2 33\nSe 2 2.5 1 51 4 180\nSe 1 2.8 5 88 3 121\nSe 2 2.8 4 88 5 -171", + "mbid": "mb-log-kvrh-08363", + "atom_sequences": "Ti Ti V Se Se Se Se", + "atom_sequences_plusplus": "Ti Ti V Se Se Se Se 3.54 6.42 7.01 116 104 90", + "crystal_text_llm": "3.5 6.4 7.0\n116 104 90\nTi\n0.25 0.29 0.51\nTi\n0.75 0.71 0.49\nV\n0.00 0.00 0.00\nSe\n0.11 0.44 0.22\nSe\n0.89 0.56 0.78\nSe\n0.37 0.03 0.73\nSe\n0.63 0.97 0.27", + "slices": "Ti Ti V Se Se Se Se 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "P4/mmm\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F]\nAl (1d) F[Al](F)(F)(F)(F)F\nF (2e) F[Al](F)F.F[Al]F\nF (2h) F[Al]", + "composition": "AlF4K", + "cif_symmetrized": "data_KAlF4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KAlF4\n_chemical_formula_sum 'K1 Al1 F4'\n_cell_volume 84.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n F F2 2 0.0 0.5 0.5 1.0\n F F3 2 0.5 0.5 0.21 1.0\n", + "cif_p1": "data_KAlF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlF4\n_chemical_formula_sum 'K1 Al1 F4'\n_cell_volume 84.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K5 1 0.0 0.0 0.0 1.0\n Al Al4 1 0.5 0.5 0.5 1.0\n F F0 1 0.5 0.5 0.79 1.0\n F F1 1 0.5 0.5 0.21 1.0\n F F2 1 0.5 0.0 0.5 1.0\n F F3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nAl 1 4.1\nF 2 1.8 1 140\nF 2 1.8 1 40 3 -180\nF 2 1.8 4 90 3 0\nF 2 1.8 4 90 3 0", + "mbid": "mb-log-kvrh-08368", + "atom_sequences": "K Al F F F F", + "atom_sequences_plusplus": "K Al F F F F 3.68 3.68 6.28 90 90 90", + "crystal_text_llm": "3.7 3.7 6.3\n90 90 90\nK\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nF\n0.50 0.50 0.79\nF\n0.50 0.50 0.21\nF\n0.50 0.00 0.50\nF\n0.00 0.50 0.50", + "slices": "K Al F F F F 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "P4/nmm\nSe (2a) [Se]1[Dy]2[Se][Dy@@]34[Dy]1[Se][Dy@@]2([Se]3)[Se]4\nSe (2c) [Se]1[Dy]2[Dy]3[Se][Dy]451[Se][Dy]2[Dy]3([Se]4)[Se]5\nDy (2c) [Se][Dy]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", + "composition": "Dy2Se4", + "cif_symmetrized": "data_DySe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DySe2\n_chemical_formula_sum 'Dy2 Se4'\n_cell_volume 138.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.73 1.0\n Se Se1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_DySe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySe2\n_chemical_formula_sum 'Dy2 Se4'\n_cell_volume 138.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.75 0.75 0.73 1.0\n Dy Dy1 1 0.25 0.25 0.27 1.0\n Se Se2 1 0.75 0.25 0.0 1.0\n Se Se3 1 0.25 0.75 0.0 1.0\n Se Se4 1 0.75 0.75 0.37 1.0\n Se Se5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Dy\nDy 1 4.7\nSe 2 3.1 1 108\nSe 3 2.9 2 62 1 -100\nSe 1 3.0 2 37 3 30\nSe 2 3.0 1 37 5 180", + "mbid": "mb-log-kvrh-08383", + "atom_sequences": "Dy Dy Se Se Se Se", + "atom_sequences_plusplus": "Dy Dy Se Se Se Se 4.07 4.07 8.34 90 90 90", + "crystal_text_llm": "4.1 4.1 8.3\n90 90 90\nDy\n0.75 0.75 0.73\nDy\n0.25 0.25 0.27\nSe\n0.75 0.25 0.00\nSe\n0.25 0.75 0.00\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63", + "slices": "Dy Dy Se Se Se Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "I4/mmm\nIn (1a) [Mg][In]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg]\nMg (1b) [Mg][In]1[Mg][Mg][Mg][In]([Mg][In][Mg]1)[Mg][In]1[Mg][Mg]1\nMg (2d) [Mg][In][Mg][Mg][Mg][In]([Mg][In]1[Mg][Mg][Mg]1)[Mg].[In]", + "composition": "InMg3", + "cif_symmetrized": "data_Mg3In\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 8.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Mg3In\n_chemical_formula_sum 'Mg6 In2'\n_cell_volume 184.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.5 0.25 1.0\n Mg Mg1 2 0.0 0.0 0.5 1.0\n In In2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 131.17\n_cell_angle_beta 131.17\n_cell_angle_gamma 71.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3In\n_chemical_formula_sum 'Mg3 In1'\n_cell_volume 92.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.75 0.25 0.5 1.0\n Mg Mg2 1 0.25 0.75 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 61\nIn 2 3.2 3 60 1 -108", + "mbid": "mb-log-kvrh-08393", + "atom_sequences": "Mg Mg Mg In", + "atom_sequences_plusplus": "Mg Mg Mg In 5.5 5.5 5.5 131 131 71", + "crystal_text_llm": "5.5 5.5 5.5\n131 131 71\nMg\n0.50 0.50 0.00\nMg\n0.75 0.25 0.50\nMg\n0.25 0.75 0.50\nIn\n0.00 0.00 0.00", + "slices": "Mg Mg Mg In 0 3 o o - 0 3 o + o 0 3 + o o 0 3 + + + 0 2 o - - 0 2 o o - 0 2 o o o 0 2 + o o 0 1 - o - 0 1 o o - 0 1 o o o 0 1 o + o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o o o 1 3 + o o 1 3 + o + 1 3 + + + 2 3 o o o 2 3 o + o 2 3 o + + 2 3 + + + " + }, + { + "local_env": "P-1\nS (2i) [Nb]12[Nb]3[S@@]1[S@@]23\nS (2i) [Nb]12[Nb]3[S@@]1[S@@]23\nS (2i) [Nb]1[S@@]2[S@]1[Nb]2\nS (2i) [Nb]1[S@@]2[S@]1[Nb]2\nS (2i) [S][Nb@@]12S[Nb]3[S@]42[Nb@@](S1)([S])S[Nb]4(S3)([S])[S]\nNb (2i) [S][Nb]12([S])(SS2)SS1.[S].[S]\nNb (2i) [S][Nb]12([S])(SS2)SS1.[S].[S]\nS (2i) [S][Nb]12([S])S[Nb]34([S@@]52[Nb@]3(S1)S[Nb]5(S4)([S])[S])[S]", + "composition": "Nb4S12", + "cif_symmetrized": "data_NbS3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.04\n_cell_length_b 6.81\n_cell_length_c 9.61\n_cell_angle_alpha 89.96\n_cell_angle_beta 83.17\n_cell_angle_gamma 89.99\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural NbS3\n_chemical_formula_sum 'Nb4 S12'\n_cell_volume 327.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.28 0.15 0.36 1.0\n Nb Nb1 2 0.28 0.6 0.35 1.0\n S S2 2 0.12 0.88 0.2 1.0\n S S3 2 0.13 0.37 0.17 1.0\n S S4 2 0.24 0.39 0.56 1.0\n S S5 2 0.24 0.87 0.54 1.0\n S S6 2 0.47 0.63 0.83 1.0\n S S7 2 0.48 0.12 0.8 1.0\n", + "cif_p1": "data_NbS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 6.81\n_cell_length_c 9.61\n_cell_angle_alpha 90.04\n_cell_angle_beta 96.83\n_cell_angle_gamma 89.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS3\n_chemical_formula_sum 'Nb4 S12'\n_cell_volume 327.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.28 0.15 0.64 1.0\n Nb Nb1 1 0.28 0.6 0.65 1.0\n Nb Nb2 1 0.72 0.85 0.36 1.0\n Nb Nb3 1 0.72 0.4 0.35 1.0\n S S4 1 0.47 0.63 0.17 1.0\n S S5 1 0.24 0.87 0.46 1.0\n S S6 1 0.24 0.39 0.44 1.0\n S S7 1 0.76 0.61 0.56 1.0\n S S8 1 0.13 0.37 0.83 1.0\n S S9 1 0.76 0.13 0.54 1.0\n S S10 1 0.48 0.12 0.2 1.0\n S S11 1 0.52 0.88 0.8 1.0\n S S12 1 0.53 0.37 0.83 1.0\n S S13 1 0.87 0.63 0.17 1.0\n S S14 1 0.88 0.12 0.2 1.0\n S S15 1 0.12 0.88 0.8 1.0\n", + "zmatrix": "Nb\nNb 1 3.1\nNb 2 4.1 1 114\nNb 3 3.1 2 66 1 0\nS 4 2.5 3 53 2 107\nS 2 2.6 3 40 5 -81\nS 2 2.5 1 53 4 42\nS 4 2.5 3 53 2 -42\nS 2 2.5 1 53 7 151\nS 4 2.6 1 40 7 -172\nS 4 2.6 7 77 10 86\nS 2 2.6 8 77 6 -86\nS 9 2.0 2 66 1 71\nS 5 2.0 4 67 3 71\nS 11 2.0 4 67 10 -87\nS 12 2.0 2 67 6 87", + "mbid": "mb-log-kvrh-08399", + "atom_sequences": "Nb Nb Nb Nb S S S S S S S S S S S S", + "atom_sequences_plusplus": "Nb Nb Nb Nb S S S S S S S S S S S S 5.04 6.81 9.61 90 96 89", + "crystal_text_llm": "5.0 6.8 9.6\n90 96 89\nNb\n0.28 0.15 0.64\nNb\n0.28 0.60 0.65\nNb\n0.72 0.85 0.36\nNb\n0.72 0.40 0.35\nS\n0.47 0.63 0.17\nS\n0.24 0.87 0.46\nS\n0.24 0.39 0.44\nS\n0.76 0.61 0.56\nS\n0.13 0.37 0.83\nS\n0.76 0.13 0.54\nS\n0.48 0.12 0.20\nS\n0.52 0.88 0.80\nS\n0.53 0.37 0.83\nS\n0.87 0.63 0.17\nS\n0.88 0.12 0.20\nS\n0.12 0.88 0.80", + "slices": "Nb Nb Nb Nb S S S S S S S S S S S S 0 5 o - o 0 9 - o o 0 9 o o o 0 15 o - o 0 6 o o o 0 8 o o o 0 11 o - o 0 12 o o o 1 6 o o o 1 8 o o o 1 5 o o o 1 7 - o o 1 7 o o o 1 15 o o o 1 12 o o o 1 11 o o o 2 4 o o o 2 10 o + o 2 5 o o o 2 5 + o o 2 13 o o o 2 7 o o o 2 14 o + o 2 9 o + o 3 10 o o o 3 6 o o o 3 6 + o o 3 4 o o o 3 14 o o o 3 9 o o o 3 13 o o o 3 7 o o o 4 13 o o o 5 6 o o o 5 7 - o o 5 7 o o o 5 9 - + o 5 9 o + o 6 9 o o o 6 9 - o o 7 9 o o o 8 12 o o o 10 14 o o o 11 15 o o o " + }, + { + "local_env": "P6/mmm\nHf (1a) [Be]1=[Be][Be]=[Be][Be]=[Be]1.[Be]1=[Be][Be]=[Be][Be]=[Be]1.[Hf].[Hf].[Hf]\nBe (2d) [Be]1[Be][Hf]234[Hf@]5([Be]1)[Hf]3[Hf]1[Hf@@]4([Be]2)[Hf]51", + "composition": "Be2Hf", + "cif_symmetrized": "data_HfBe2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HfBe2\n_chemical_formula_sum 'Hf1 Be2'\n_cell_volume 39.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_HfBe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfBe2\n_chemical_formula_sum 'Hf1 Be2'\n_cell_volume 39.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.33 0.67 0.5 1.0\n Be Be1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Hf\nBe 1 2.7\nBe 2 2.2 1 66", + "mbid": "mb-log-kvrh-08402", + "atom_sequences": "Hf Be Be", + "atom_sequences_plusplus": "Hf Be Be 3.79 3.79 3.16 90 90 120", + "crystal_text_llm": "3.8 3.8 3.2\n90 90 119\nHf\n0.00 0.00 0.00\nBe\n0.33 0.67 0.50\nBe\n0.67 0.33 0.50", + "slices": "Hf Be Be 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P3_121\nPr (6c) [Pr]1234[Pr]567[Pr]89%103[Pr]345[Pr@]45[Pr@]%112[Pr@@]21[Pr@]17[Pr@@]76[Pr]%1035[Pr@]37[Pr]821[Pr]94%113", + "composition": "Pr6", + "cif_symmetrized": "data_Pr\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 18.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr6\n_cell_volume 219.15\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 6 0.01 0.69 0.42 1.0\n", + "cif_p1": "data_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 18.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr6\n_cell_volume 219.15\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.99 0.68 0.92 1.0\n Pr Pr1 1 0.32 0.31 0.25 1.0\n Pr Pr2 1 0.69 0.01 0.58 1.0\n Pr Pr3 1 0.01 0.69 0.42 1.0\n Pr Pr4 1 0.68 0.99 0.08 1.0\n Pr Pr5 1 0.31 0.32 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 12.4\nPr 2 6.5 1 17\nPr 2 3.8 3 55 1 -27\nPr 2 3.8 4 119 3 -143\nPr 1 3.8 3 31 4 41", + "mbid": "mb-log-kvrh-08407", + "atom_sequences": "Pr Pr Pr Pr Pr Pr", + "atom_sequences_plusplus": "Pr Pr Pr Pr Pr Pr 3.71 3.71 18.38 90 90 120", + "crystal_text_llm": "3.7 3.7 18.4\n90 90 120\nPr\n0.99 0.68 0.92\nPr\n0.32 0.31 0.25\nPr\n0.69 0.01 0.58\nPr\n0.01 0.69 0.42\nPr\n0.68 0.99 0.08\nPr\n0.31 0.32 0.75", + "slices": "Pr Pr Pr 0 1 o o o 0 1 - - o 0 1 - o o 0 0 + o o 0 0 + + o 0 0 o + o 0 2 o + - 0 2 o o - 0 2 - o - 1 2 + + o 1 2 o o o 1 2 o + o 1 1 + o o 1 1 + + o 1 1 o + o 2 2 + o o 2 2 + + o 2 2 o + o " + }, + { + "local_env": "P6_3/mmc\nSb (2d) [Sb]12[Ni]345[Ni@]67[Ni@]85[Ni]591[Ni@]1%10[Ni@@]38[Ni@@]3%10[Ni]8%102[Ni@@]43[Ni@]7%10[Ni@@]65[Ni@@]918\nNi (6h) [Ni]1[Sb]2[Ni]345[Ni]672[Ni]2895[Ni]5%104[Sb]3[Ni@]31[Sb]5[Ni]78%10[Ni@@]19[Sb]3[Ni@]621", + "composition": "Ni6Sb2", + "cif_symmetrized": "data_Ni3Sb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.26\n_cell_length_b 5.26\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ni3Sb\n_chemical_formula_sum 'Ni6 Sb2'\n_cell_volume 102.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 6 0.16 0.84 0.25 1.0\n Sb Sb1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ni3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26\n_cell_length_b 5.26\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Sb\n_chemical_formula_sum 'Ni6 Sb2'\n_cell_volume 102.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.68 0.84 0.25 1.0\n Ni Ni1 1 0.16 0.84 0.25 1.0\n Ni Ni2 1 0.84 0.68 0.75 1.0\n Ni Ni3 1 0.32 0.16 0.75 1.0\n Ni Ni4 1 0.84 0.16 0.75 1.0\n Ni Ni5 1 0.16 0.32 0.25 1.0\n Sb Sb6 1 0.33 0.67 0.75 1.0\n Sb Sb7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.7\nNi 1 2.6 2 120\nNi 3 2.7 1 90 2 55\nNi 3 2.7 4 60 1 -125\nNi 4 2.6 1 46 2 45\nSb 4 2.6 3 59 6 -55\nSb 1 2.6 6 59 5 29", + "mbid": "mb-log-kvrh-08413", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Sb Sb", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Sb Sb 5.26 5.26 4.27 90 90 120", + "crystal_text_llm": "5.3 5.3 4.3\n90 90 120\nNi\n0.68 0.84 0.25\nNi\n0.16 0.84 0.25\nNi\n0.84 0.68 0.75\nNi\n0.32 0.16 0.75\nNi\n0.84 0.16 0.75\nNi\n0.16 0.32 0.25\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25", + "slices": "Ni Ni Ni Ni Ni Ni Sb Sb 0 6 o o - 0 6 o o o 0 5 o o o 0 5 + + o 0 4 o + - 0 4 o + o 0 7 o + o 0 7 o o o 0 1 o o o 0 1 + o o 0 2 o o - 0 2 o o o 1 2 - o - 1 2 - o o 1 7 - o o 1 7 o + o 1 3 o + - 1 3 o + o 1 5 o + o 1 5 o o o 1 6 o o - 1 6 o o o 2 7 o o o 2 7 o o + 2 6 o o o 2 6 + o o 2 3 o o o 2 3 + + o 2 4 o + o 2 4 o o o 3 5 o o o 3 5 o o + 3 6 o o o 3 6 o - o 3 4 - o o 3 4 o o o 3 7 o o o 3 7 o o + 4 6 o - o 4 6 + o o 4 7 o o o 4 7 o o + 4 5 + o o 4 5 + o + 5 6 o o - 5 6 o o o 5 7 - o o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nTi (2c) [Tb]12[Ti@]34[Ge@@]56[Tb]782[Ge@@]29[Ti]%10%111[Tb]1%124[Ge@@]43[Ti]352%11[Ge@@]%101[Ti@@]79[Tb]%12[Ti]6843\nTb (2e) [Ge@@]123[Tb@]45[Tb@]61[Tb@]12[Tb@]34[Ge@]23[Ti@]47[Ge@@]85[Ti@]54[Ge@]46[Tb]628[Ge@@]21[Ti@@]54[Ti]3762\nGe (2e) [Ge]123[Ti]456[Ti]781[Ti]192[Ti]234[Tb]345[Tb]567[Tb]681[Tb]923[Tb]456", + "composition": "Ge2Tb2Ti2", + "cif_symmetrized": "data_TbTiGe\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 15.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TbTiGe\n_chemical_formula_sum 'Tb4 Ti4 Ge4'\n_cell_volume 256.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.0 0.33 1.0\n Ti Ti1 4 0.0 0.5 0.0 1.0\n Ge Ge2 4 0.0 0.0 0.12 1.0\n", + "cif_p1": "data_TbTiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.28\n_cell_angle_alpha 104.2\n_cell_angle_beta 104.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbTiGe\n_chemical_formula_sum 'Tb2 Ti2 Ge2'\n_cell_volume 128.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.67 0.67 0.35 1.0\n Tb Tb5 1 0.33 0.33 0.65 1.0\n Ti Ti0 1 0.0 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.0 1.0\n Ge Ge2 1 0.12 0.12 0.24 1.0\n Ge Ge3 1 0.88 0.88 0.76 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nTi 1 3.4 2 100\nTi 3 2.9 1 65 2 -95\nGe 3 2.8 4 59 1 -65\nGe 2 3.0 1 55 5 180", + "mbid": "mb-log-kvrh-08424", + "atom_sequences": "Tb Tb Ti Ti Ge Ge", + "atom_sequences_plusplus": "Tb Tb Ti Ti Ge Ge 4.06 4.06 8.28 104 104 90", + "crystal_text_llm": "4.1 4.1 8.3\n104 104 89\nTb\n0.67 0.67 0.35\nTb\n0.33 0.33 0.65\nTi\n0.00 0.50 0.00\nTi\n0.50 0.00 0.00\nGe\n0.12 0.12 0.24\nGe\n0.88 0.88 0.76", + "slices": "Tb Tb Ti Ti Ge Ge 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [Zr@]123[Zr@]45[Zr]672[Zr@@]28[Zr]9%105[Zr@]54[Zr@]41[Zr]1%113[Zr@@]62[Zr]23%11[Zr]654[Zn]7912[Zr]8%1036\nZr (1b) [Zr@@]123[Zr@]45[Zn]672[Zr@]28[Zn]9%105[Zr@@]54[Zr@]41[Zn]1%113[Zr@]62[Zr]23%11[Zn]654[Zr]7912[Zr]8%1036\nZr (2d) [Zr]1234[Zr@@]56[Zn@]71[Zr@@]18[Zn@]95[Zr]5%106[Zn]6%113[Zr@]32[Zr]271[Zr]1456[Zr]4%10%11[Zn@@]32[Zr]8914", + "composition": "ZnZr3", + "cif_symmetrized": "data_Zr3Zn\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zr3Zn\n_chemical_formula_sum 'Zr6 Zn2'\n_cell_volume 166.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.5 0.25 1.0\n Zr Zr1 2 0.0 0.0 0.5 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr3Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 133.45\n_cell_angle_beta 133.45\n_cell_angle_gamma 67.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Zn\n_chemical_formula_sum 'Zr3 Zn1'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.25 0.5 1.0\n Zr Zr1 1 0.25 0.75 0.5 1.0\n Zr Zr2 1 0.5 0.5 0.0 1.0\n Zn Zn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nZr 1 3.1 2 61\nZn 1 3.1 2 61 3 -112", + "mbid": "mb-log-kvrh-08426", + "atom_sequences": "Zr Zr Zr Zn", + "atom_sequences_plusplus": "Zr Zr Zr Zn 5.44 5.44 5.44 133 133 67", + "crystal_text_llm": "5.4 5.4 5.4\n133 133 67\nZr\n0.75 0.25 0.50\nZr\n0.25 0.75 0.50\nZr\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Zn 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "Pm-3m\nTb (1a) [Ga][Tb]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nGa (3c) [Ga]1[Tb]23[Ga][Tb]451[Ga][Tb]167([Ga]4)[Ga]5[Tb]1([Ga]2)([Ga]3)([Ga]6)[Ga]7", + "composition": "Ga3Tb", + "cif_symmetrized": "data_TbGa3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbGa3\n_chemical_formula_sum 'Tb1 Ga3'\n_cell_volume 78.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa3\n_chemical_formula_sum 'Tb1 Ga3'\n_cell_volume 78.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb3 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.0 0.5 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.0\nGa 2 3.0 1 60\nGa 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-08428", + "atom_sequences": "Tb Ga Ga Ga", + "atom_sequences_plusplus": "Tb Ga Ga Ga 4.29 4.29 4.29 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nTb\n0.00 0.00 0.00\nGa\n0.00 0.50 0.50\nGa\n0.50 0.50 0.00\nGa\n0.50 0.00 0.50", + "slices": "Tb Ga Ga Ga 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P-62m\nCo (1b) [Y]1234[Y]567[Y]891[Y]12[Y]2%10%11[Co]%12468[Y]41%10[Y]35[Y]%11%124[Y]792\nBi (2c) [Y]12[Y]3[Y@@]41[Y]1[Y@@]54[Y@@]41[Y@]16[Y@]23[Y@]41[Bi]56\nY (3f) [Y]1[Y][Bi]2[Y@@]34[Y@@]52[Co]267[Y@@]89[Bi]1[Y@@]18[Y]8%1029[Co]231[Y]4568[Y@]7%102\nY (3g) [Y]12[Y]3[Bi]4[Y]5678[Bi]1[Y]1[Y]([Bi]25)[Co]281[Y]4[Y@]72[Bi]36", + "composition": "Bi2CoY6", + "cif_symmetrized": "data_Y6CoBi2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.42\n_cell_length_b 8.42\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Y6CoBi2\n_chemical_formula_sum 'Y6 Co1 Bi2'\n_cell_volume 252.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.23 0.0 1.0\n Y Y1 3 0.0 0.61 0.5 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n Bi Bi3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Y6CoBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.42\n_cell_length_b 8.42\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y6CoBi2\n_chemical_formula_sum 'Y6 Co1 Bi2'\n_cell_volume 252.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.23 0.0 0.0 1.0\n Y Y2 1 0.0 0.61 0.5 1.0\n Y Y3 1 0.39 0.39 0.5 1.0\n Y Y4 1 0.77 0.77 0.0 1.0\n Y Y5 1 0.0 0.23 0.0 1.0\n Y Y6 1 0.61 0.0 0.5 1.0\n Co Co0 1 0.0 0.0 0.5 1.0\n Bi Bi7 1 0.33 0.67 0.0 1.0\n Bi Bi8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Y\nY 1 6.6\nY 1 3.6 2 39\nY 3 3.8 1 104 2 -105\nY 1 3.4 3 62 2 7\nY 1 3.8 3 76 4 91\nCo 1 2.8 5 53 3 74\nBi 3 3.3 2 47 4 -24\nBi 3 3.3 6 47 4 24", + "mbid": "mb-log-kvrh-08431", + "atom_sequences": "Y Y Y Y Y Y Co Bi Bi", + "atom_sequences_plusplus": "Y Y Y Y Y Y Co Bi Bi 8.42 8.42 4.12 90 90 120", + "crystal_text_llm": "8.4 8.4 4.1\n90 90 119\nY\n0.23 0.00 0.00\nY\n0.00 0.61 0.50\nY\n0.39 0.39 0.50\nY\n0.77 0.77 0.00\nY\n0.00 0.23 0.00\nY\n0.61 0.00 0.50\nCo\n0.00 0.00 0.50\nBi\n0.33 0.67 0.00\nBi\n0.67 0.33 0.00", + "slices": "Y Y Y Y Y Y Co Bi Bi 0 1 o - - 0 1 o - o 0 3 - - o 0 6 o o - 0 6 o o o 0 2 o o - 0 2 o o o 0 4 o o o 0 7 o - o 0 5 o o - 0 5 o o o 0 8 o o o 1 8 - o o 1 8 - o + 1 3 - o o 1 3 - o + 1 6 o + o 1 4 o o o 1 4 o o + 1 7 o o o 1 7 o o + 2 4 o o o 2 4 o o + 2 6 o o o 2 7 o o o 2 7 o o + 2 8 o o o 2 8 o o + 2 3 o o o 2 3 o o + 3 7 o o o 3 5 o + - 3 5 o + o 3 8 o o o 3 6 + + - 3 6 + + o 3 4 + + o 4 5 - o - 4 5 - o o 4 8 - o o 4 6 o o - 4 6 o o o 4 7 o o o 5 7 o - o 5 7 o - + 5 8 o o o 5 8 o o + 5 6 + o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Zn]234[Zn@]56[Zn@@]72[Zn@]28[Zn@@]96[Zn@]65[Zn]5%101[Zn@]1%11[Zn@@]%123[Zn]3%134[Zn]472[Zn@@]2%13[Zn@]%11%12[Zn@@]72[Zn@]51[Zn]17([Zn]6%10([Sr]3)[Zn@@]891)[Sr]4\nZn (2c) [Sr]1[Zn@]23[Sr][Zn@@]45[Sr][Zn@@]61[Zn@]17[Zn@]83[Zn]391([Zn@]12[Zn@]63[Zn@]491)[Zn@]578\nZn (3g) [Sr]1[Zn]234[Sr][Zn]561[Zn]1784[Zn]43[Zn]2[Zn]274[Sr][Zn]38([Zn]5[Zn]613)[Sr]2", + "composition": "SrZn5", + "cif_symmetrized": "data_SrZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.6\n_cell_length_b 5.6\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrZn5\n_chemical_formula_sum 'Sr1 Zn5'\n_cell_volume 114.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 5.6\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZn5\n_chemical_formula_sum 'Sr1 Zn5'\n_cell_volume 114.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.67 0.33 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.5 1.0\n Zn Zn3 1 0.0 0.5 0.5 1.0\n Zn Zn4 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nZn 1 3.2\nZn 2 2.7 1 72\nZn 2 2.7 3 63 1 79\nZn 4 2.8 1 67 2 153\nZn 4 2.7 5 58 2 42", + "mbid": "mb-log-kvrh-08441", + "atom_sequences": "Sr Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Sr Zn Zn Zn Zn Zn 5.6 5.6 4.24 90 90 120", + "crystal_text_llm": "5.6 5.6 4.2\n90 90 119\nSr\n0.00 0.00 0.00\nZn\n0.67 0.33 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00", + "slices": "Sr Zn Zn Zn Zn Zn 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P6_3/mmc\nCu (2a) [Cd]1234[Cd]567[Cu]89%102[Cd]2%111[Cu]1%12%133[Cu]3%1445[Cd]456[Cu]6%1578[Cu]789%11[Cd]921[Cu]%13%144([Cu]%10%12367)[Cd]5%1589\nCd (4f) [Cd]12345[Cu]6789[Cu]%10%11%123[Cu]3%1356[Cd]56%149[Cu]9%15%162[Cu]2%17%184[Cd]4%19%209[Cu]9%21%221[Cu]75([Cd]18%109[Cu]54%21[Cu]4%111[Cd]%12%13%17([Cu]3%14%162)[Cu]%18%2054)[Cu]6%15%19%22\nCu (6h) [Cu]12345[Cu]6789[Cu]%10%11%122[Cu]2%13%141[Cu]136%10[Cd]367[Cu]7%10%155[Cu]5%16%174[Cd]8%11([Cd]9375)[Cd]%12%13%16[Cd]%14%15%17[Cd]216%10", + "composition": "Cd4Cu8", + "cif_symmetrized": "data_CdCu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CdCu2\n_chemical_formula_sum 'Cd4 Cu8'\n_cell_volume 178.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.33 0.67 0.44 1.0\n Cu Cu1 6 0.17 0.34 0.75 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CdCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCu2\n_chemical_formula_sum 'Cd4 Cu8'\n_cell_volume 178.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.33 0.67 0.44 1.0\n Cd Cd1 1 0.67 0.33 0.56 1.0\n Cd Cd2 1 0.67 0.33 0.94 1.0\n Cd Cd3 1 0.33 0.67 0.06 1.0\n Cu Cu4 1 0.17 0.34 0.75 1.0\n Cu Cu5 1 0.17 0.83 0.75 1.0\n Cu Cu6 1 0.34 0.17 0.25 1.0\n Cu Cu7 1 0.83 0.66 0.25 1.0\n Cu Cu8 1 0.66 0.83 0.75 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n Cu Cu10 1 0.83 0.17 0.25 1.0\n Cu Cu11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Cd\nCd 1 3.1\nCd 2 3.0 1 109\nCd 1 3.0 2 109 3 180\nCu 1 2.9 2 59 3 -30\nCu 5 2.5 1 64 2 141\nCu 2 2.9 4 32 1 125\nCu 7 2.5 2 64 1 73\nCu 6 2.5 5 60 1 -74\nCu 7 2.5 4 65 8 -147\nCu 7 2.5 8 60 2 -74\nCu 7 2.5 5 31 2 129", + "mbid": "mb-log-kvrh-08443", + "atom_sequences": "Cd Cd Cd Cd Cu Cu Cu Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Cd Cd Cd Cd Cu Cu Cu Cu Cu Cu Cu Cu 5.07 5.07 8.02 90 90 120", + "crystal_text_llm": "5.1 5.1 8.0\n90 90 119\nCd\n0.33 0.67 0.44\nCd\n0.67 0.33 0.56\nCd\n0.67 0.33 0.94\nCd\n0.33 0.67 0.06\nCu\n0.17 0.34 0.75\nCu\n0.17 0.83 0.75\nCu\n0.34 0.17 0.25\nCu\n0.83 0.66 0.25\nCu\n0.66 0.83 0.75\nCu\n0.00 0.00 0.00\nCu\n0.83 0.17 0.25\nCu\n0.00 0.00 0.50", + "slices": "Cd Cd Cd Cd Cu Cu Cu Cu Cu Cu Cu Cu 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 4 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 4 o o - 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 9 + + o 7 11 + + o 7 10 o + o 7 10 o o o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "P-3m1\nMg (1a) [As]1[Mg][As]2[Mg][As]([Mg]1)[Mg]2.[As]1[Mg][As][Mg][As][Mg]1\nMg (2d) [As][Mg][As]1[Mg][As][Mg][As][Mg]1\nAs (2d) [Mg][As]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]", + "composition": "As2Mg3", + "cif_symmetrized": "data_Mg3As2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg3As2\n_chemical_formula_sum 'Mg3 As2'\n_cell_volume 108.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.64 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n As As2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Mg3As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3As2\n_chemical_formula_sum 'Mg3 As2'\n_cell_volume 108.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.36 1.0\n Mg Mg1 1 0.33 0.67 0.64 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n As As3 1 0.67 0.33 0.77 1.0\n As As4 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.5 2 98\nAs 2 2.6 1 57 3 141\nAs 1 2.6 2 57 3 39", + "mbid": "mb-log-kvrh-08459", + "atom_sequences": "Mg Mg Mg As As", + "atom_sequences_plusplus": "Mg Mg Mg As As 4.3 4.3 6.77 90 90 120", + "crystal_text_llm": "4.3 4.3 6.8\n90 90 119\nMg\n0.67 0.33 0.36\nMg\n0.33 0.67 0.64\nMg\n0.00 0.00 0.00\nAs\n0.67 0.33 0.77\nAs\n0.33 0.67 0.23", + "slices": "Mg Mg Mg As As 0 4 o o o 0 4 o - o 0 4 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 0 2 + o o 0 2 + + o 0 2 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + + 1 2 o + + 1 2 o o + 2 4 - - o 2 4 o - o 2 4 o o o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "P1\nK (1a) F[K].[F].[F].[F].[F]\nK (1a) F[K].[F].[F].[F].[F]\nTi (1a) F[Ti](F)(F)(F)(F)F\nTi (1a) F[Ti](F)(F)(F)(F)F\nF (1a) F[Ti](F)(F)F.F[Ti](F)(F)F.[K]\nF (1a) F[Ti](F)F.F[Ti](F)F.[K]\nF (1a) F[Ti](F)F.F[Ti]F\nF (1a) F[Ti](F)F.F[Ti]F\nF (1a) F[Ti].[K][K]\nF (1a) F[Ti].[K][K]\nF (1a) F[Ti].[K][K]\nF (1a) F[Ti].[K][K]", + "composition": "F8K2Ti2", + "cif_symmetrized": "data_KTiF4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.02\n_cell_length_b 8.7\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural KTiF4\n_chemical_formula_sum 'K4 Ti4 F16'\n_cell_volume 434.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z+84/85'\n 3 'x, -y, 2x-z+84/85'\n 4 '-x, y, -2x+z'\n 5 '-x, -y, -2x+z'\n 6 'x, y, 2x-z+84/85'\n 7 '-x, y, -z+84/85'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z+84/85'\n 11 'x+1/2, -y+1/2, 2x-z+84/85'\n 12 '-x+1/2, y+1/2, -2x+z'\n 13 '-x+1/2, -y+1/2, -2x+z'\n 14 'x+1/2, y+1/2, 2x-z+84/85'\n 15 '-x+1/2, y+1/2, -z+84/85'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.19 0.5 0.69 1.0\n Ti Ti1 4 0.0 0.19 0.0 1.0\n F F2 8 0.12 0.32 0.12 1.0\n F F3 4 0.0 0.2 0.5 1.0\n F F4 4 0.1 0.0 0.1 1.0\n", + "cif_p1": "data_KTiF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 7.83\n_cell_length_c 12.44\n_cell_angle_alpha 142.3\n_cell_angle_beta 89.29\n_cell_angle_gamma 75.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTiF4\n_chemical_formula_sum 'K2 Ti2 F8'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.99 0.5 0.19 1.0\n K K1 1 1.0 0.5 0.81 1.0\n Ti Ti2 1 0.18 0.12 0.31 1.0\n Ti Ti3 1 0.81 0.88 0.69 1.0\n F F4 1 0.99 0.5 0.6 1.0\n F F5 1 0.32 0.85 0.05 1.0\n F F6 1 0.68 0.14 0.7 1.0\n F F7 1 0.69 0.11 0.31 1.0\n F F8 1 0.3 0.89 0.7 1.0\n F F9 1 0.31 0.86 0.3 1.0\n F F10 1 0.67 0.14 0.95 1.0\n F F11 1 0.0 0.5 0.4 1.0\n", + "zmatrix": "K\nK 1 7.7\nTi 1 5.7 2 49\nTi 2 4.2 1 23 3 -113\nF 4 2.1 2 30 3 -51\nF 1 4.7 4 130 3 94\nF 2 2.7 5 108 3 15\nF 3 2.0 5 28 4 107\nF 4 2.0 5 91 8 46\nF 1 2.7 6 39 9 2\nF 7 3.1 2 109 5 -179\nF 3 2.1 8 91 9 37", + "mbid": "mb-log-kvrh-08462", + "atom_sequences": "K K Ti Ti F F F F F F F F", + "atom_sequences_plusplus": "K K Ti Ti F F F F F F F F 4.01 7.83 12.44 142 89 75", + "crystal_text_llm": "4.0 7.8 12.4\n142 89 75\nK\n0.99 0.50 0.19\nK\n1.00 0.50 0.81\nTi\n0.18 0.12 0.31\nTi\n0.81 0.88 0.69\nF\n0.99 0.50 0.60\nF\n0.32 0.85 0.05\nF\n0.68 0.14 0.70\nF\n0.69 0.11 0.31\nF\n0.30 0.89 0.70\nF\n0.31 0.86 0.30\nF\n0.67 0.14 0.95\nF\n0.00 0.50 0.40", + "slices": "K K Ti Ti F F F F F F F F 0 10 o o - 0 10 + o - 0 9 o o o 0 9 + o o 0 11 + o o 1 6 o o o 1 6 + o o 1 4 o o o 1 5 o o + 1 5 + o + 2 7 - o o 2 7 o o o 2 9 o - o 2 4 - o o 2 5 o - o 2 11 o o o 3 4 o o o 3 8 o o o 3 8 + o o 3 10 o + o 3 11 + o o 3 6 o + o 4 11 + o o " + }, + { + "local_env": "P6_3/mcm\nSb (2b) [Zr]12[Sb]3[Zr]4[Zr@@]52[Sb]2[Zr]1[Zr@]13[Sb]5[Zr@]421\nZr (4d) [Sb]12[Zr@@]34[Sb]5[Zr]6784[Zr@@]41[Sb]7[Zr@@]58[Zr@@]15[Sb]7[Zr@@]26[Zr]2681[Zr@]37[Sb]6[Zr@@]42[Sb]58\nSb (6g) [Sb]12[Zr]345[Zr@@]67[Zr]892[Zr@]23[Zr@]34[Zr]41([Zr@]563)[Zr@]82[Zr@@]794\nZr (6g) [Sb]1[Zr]2[Zr]3[Sb]2[Zr]245([Sb]6[Zr@@]71[Sb]2[Zr@@]67[Sb]34)[Sb][Sb]5", + "composition": "Sb8Zr10", + "cif_symmetrized": "data_Zr5Sb4\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.85\n_cell_length_b 8.85\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Zr5Sb4\n_chemical_formula_sum 'Zr10 Sb8'\n_cell_volume 404.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 6 0.0 0.28 0.25 1.0\n Zr Zr1 4 0.33 0.67 0.5 1.0\n Sb Sb2 6 0.0 0.39 0.75 1.0\n Sb Sb3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr5Sb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.85\n_cell_length_b 8.85\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr5Sb4\n_chemical_formula_sum 'Zr10 Sb8'\n_cell_volume 404.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.28 0.28 0.75 1.0\n Zr Zr1 1 0.72 0.72 0.25 1.0\n Zr Zr2 1 0.72 0.0 0.75 1.0\n Zr Zr3 1 0.0 0.28 0.25 1.0\n Zr Zr4 1 0.33 0.67 0.5 1.0\n Zr Zr5 1 0.67 0.33 0.5 1.0\n Zr Zr6 1 0.0 0.72 0.75 1.0\n Zr Zr7 1 0.33 0.67 0.0 1.0\n Zr Zr8 1 0.28 0.0 0.25 1.0\n Zr Zr9 1 0.67 0.33 0.0 1.0\n Sb Sb10 1 0.0 0.0 0.5 1.0\n Sb Sb11 1 0.61 0.61 0.75 1.0\n Sb Sb12 1 0.39 0.0 0.75 1.0\n Sb Sb13 1 0.0 0.0 0.0 1.0\n Sb Sb14 1 0.61 0.0 0.25 1.0\n Sb Sb15 1 0.39 0.39 0.25 1.0\n Sb Sb16 1 0.0 0.39 0.75 1.0\n Sb Sb17 1 0.0 0.61 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 4.9\nZr 1 5.6 2 84\nZr 1 3.9 2 78 3 -129\nZr 2 3.5 1 46 4 55\nZr 1 3.5 3 38 2 5\nZr 5 3.5 4 88 1 -106\nZr 5 3.0 2 65 4 -54\nZr 6 3.5 1 67 4 -50\nZr 6 3.0 9 65 2 -54\nSb 9 2.9 4 42 1 62\nSb 1 2.9 5 57 6 47\nSb 3 2.9 1 23 6 -137\nSb 9 2.9 4 42 11 100\nSb 9 2.9 10 57 6 -72\nSb 2 2.9 4 23 9 0\nSb 7 2.9 1 23 5 137\nSb 4 2.9 8 57 5 72", + "mbid": "mb-log-kvrh-08465", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb Sb Sb 8.85 8.85 5.96 90 90 120", + "crystal_text_llm": "8.9 8.9 6.0\n90 90 119\nZr\n0.28 0.28 0.75\nZr\n0.72 0.72 0.25\nZr\n0.72 0.00 0.75\nZr\n0.00 0.28 0.25\nZr\n0.33 0.67 0.50\nZr\n0.67 0.33 0.50\nZr\n0.00 0.72 0.75\nZr\n0.33 0.67 0.00\nZr\n0.28 0.00 0.25\nZr\n0.67 0.33 0.00\nSb\n0.00 0.00 0.50\nSb\n0.61 0.61 0.75\nSb\n0.39 0.00 0.75\nSb\n0.00 0.00 0.00\nSb\n0.61 0.00 0.25\nSb\n0.39 0.39 0.25\nSb\n0.00 0.39 0.75\nSb\n0.00 0.61 0.25", + "slices": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb Sb Sb 0 10 o o o 0 13 o o + 0 4 o o o 0 7 o o + 0 16 o o o 0 12 o o o 0 15 o o o 0 15 o o + 0 5 o o o 0 9 o o + 0 11 o o o 1 7 o o o 1 11 o o - 1 11 o o o 1 15 o o o 1 4 o o o 1 14 o + o 1 9 o o o 1 17 + o o 1 5 o o o 1 13 + + o 1 10 + + o 2 4 o - o 2 7 o - + 2 14 o o o 2 14 o o + 2 5 o o o 2 9 o o + 2 12 o o o 2 11 o - o 2 10 + o o 2 13 + o + 2 16 + o o 3 14 - o o 3 16 o o - 3 16 o o o 3 9 - o o 3 17 o o o 3 5 - o o 3 13 o o o 3 10 o o o 3 7 o o o 3 15 o o o 3 4 o o o 4 17 o o o 4 16 o o o 4 8 o + o 4 12 o + o 4 6 o o o 4 15 o o o 4 11 o o o 4 14 o + o 4 7 o o o 4 7 o o + 5 8 o o o 5 12 o o o 5 15 o o o 5 11 o o o 5 14 o o o 5 17 + o o 5 9 o o o 5 9 o o + 5 16 + o o 5 6 + o o 6 9 - o + 6 11 - o o 6 10 o + o 6 13 o + + 6 17 o o o 6 17 o o + 6 7 o o + 6 16 o o o 6 12 o + o 7 16 o o - 7 17 o o o 7 12 o + - 7 8 o + o 7 11 o o - 7 15 o o o 7 14 o + o 8 17 o - o 8 13 o o o 8 15 o o o 8 10 o o o 8 9 o o o 8 12 o o - 8 12 o o o 8 14 o o o 9 12 o o - 9 11 o o - 9 15 o o o 9 14 o o o 9 16 + o - 9 17 + o o 10 13 o o o 10 13 o o + 11 15 o o o 11 15 o o + 12 14 o o o 12 14 o o + 16 17 o o o 16 17 o o + " + }, + { + "local_env": "Pnma\nSc (4b) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [Ce][Ce]1[Sc]O[Sc]1\nCe (4c) [O][Ce]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Sc]1O[Sc]2[Ce]1[Ce][Ce]2", + "composition": "Ce4O12Sc4", + "cif_symmetrized": "data_CeScO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.84\n_cell_length_b 8.07\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CeScO3\n_chemical_formula_sum 'Ce4 Sc4 O12'\n_cell_volume 265.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.06 0.25 0.99 1.0\n Sc Sc1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.56 0.2 1.0\n O O3 4 0.04 0.75 0.61 1.0\n", + "cif_p1": "data_CeScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 8.07\n_cell_length_c 5.64\n_cell_angle_alpha 90.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeScO3\n_chemical_formula_sum 'Ce4 Sc4 O12'\n_cell_volume 265.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.06 0.25 0.99 1.0\n Ce Ce1 1 0.44 0.75 0.49 1.0\n Ce Ce2 1 0.56 0.25 0.51 1.0\n Ce Ce3 1 0.94 0.75 0.01 1.0\n Sc Sc4 1 0.0 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.5 0.5 1.0\n Sc Sc6 1 0.5 0.0 0.0 1.0\n Sc Sc7 1 0.5 0.5 0.0 1.0\n O O8 1 0.04 0.75 0.61 1.0\n O O9 1 0.2 0.94 0.2 1.0\n O O10 1 0.2 0.56 0.2 1.0\n O O11 1 0.3 0.06 0.7 1.0\n O O12 1 0.3 0.44 0.7 1.0\n O O13 1 0.46 0.25 0.11 1.0\n O O14 1 0.54 0.75 0.89 1.0\n O O15 1 0.7 0.56 0.3 1.0\n O O16 1 0.7 0.94 0.3 1.0\n O O17 1 0.8 0.44 0.8 1.0\n O O18 1 0.8 0.06 0.8 1.0\n O O19 1 0.96 0.25 0.39 1.0\n", + "zmatrix": "Ce\nCe 1 5.4\nCe 1 3.9 2 49\nCe 2 3.9 3 85 1 180\nSc 1 3.4 3 62 2 124\nSc 2 3.3 1 37 3 99\nSc 3 3.5 5 67 6 -117\nSc 4 3.3 2 56 3 50\nO 6 2.1 2 48 1 98\nO 2 2.7 9 71 6 109\nO 6 2.1 8 18 2 83\nO 5 2.1 3 34 1 -56\nO 6 2.1 3 34 1 56\nO 7 2.1 8 19 3 28\nO 2 2.3 13 71 9 95\nO 8 2.1 2 43 4 56\nO 2 2.4 4 41 10 -64\nO 3 2.7 15 38 13 -146\nO 3 2.7 12 72 18 57\nO 3 2.4 16 67 19 -40", + "mbid": "mb-log-kvrh-08469", + "atom_sequences": "Ce Ce Ce Ce Sc Sc Sc Sc O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ce Ce Ce Ce Sc Sc Sc Sc O O O O O O O O O O O O 5.84 8.07 5.64 90 90 90", + "crystal_text_llm": "5.8 8.1 5.6\n90 90 90\nCe\n0.06 0.25 0.99\nCe\n0.44 0.75 0.49\nCe\n0.56 0.25 0.51\nCe\n0.94 0.75 0.01\nSc\n0.00 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.00 0.00\nSc\n0.50 0.50 0.00\nO\n0.04 0.75 0.61\nO\n0.20 0.94 0.20\nO\n0.20 0.56 0.20\nO\n0.30 0.06 0.70\nO\n0.30 0.44 0.70\nO\n0.46 0.25 0.11\nO\n0.54 0.75 0.89\nO\n0.70 0.56 0.30\nO\n0.70 0.94 0.30\nO\n0.80 0.44 0.80\nO\n0.80 0.06 0.80\nO\n0.96 0.25 0.39", + "slices": "Ce Ce Ce Ce Sc Sc Sc Sc O O O O O O O O O O O O 0 18 - o o 0 19 - o + 0 17 - o o 0 11 o o o 0 13 o o + 0 9 o - + 0 12 o o o 0 10 o o + 1 10 o o o 1 12 o o o 1 8 o o o 1 9 o o o 1 11 o + o 1 15 o o o 1 14 o o o 1 16 o o o 2 11 o o o 2 13 o o o 2 12 o o o 2 16 o - o 2 18 o o o 2 19 o o o 2 15 o o o 2 17 o o o 3 17 o o - 3 15 o o o 3 18 o + - 3 14 o o - 3 16 o o o 3 10 + o o 3 8 + o - 3 9 + o o 4 16 - - o 4 19 - o o 4 18 - o o 4 9 o - o 4 8 o - o 4 11 o o o 5 19 - o o 5 17 - o o 5 15 - o o 5 12 o o o 5 10 o o o 5 8 o o o 6 9 o - o 6 11 o o - 6 13 o o o 6 14 o - - 6 16 o - o 6 18 o o - 7 12 o o - 7 13 o o o 7 10 o o o 7 17 o o - 7 14 o o - 7 15 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Ho]1234[Ho]567[Ho]891[Pr]1%1045[Ho]45%11[Ho@@]%122[Ho@@]34[Ho@]27[Ho@]36[Ho@]48[Ho@]9%12[Ho]154[Ho]%10%1123\nHo (6h) [Ho]12345[Ho]678[Ho]9%103[Pr]356[Ho@]56[Pr]%11%124[Ho]4%131[Ho]12%11[Pr@@]95[Ho@@]%101[Ho@@]8%13[Pr@]74[Ho@]36%12", + "composition": "Ho6Pr2", + "cif_symmetrized": "data_PrHo3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.27\n_cell_length_b 7.27\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PrHo3\n_chemical_formula_sum 'Pr2 Ho6'\n_cell_volume 261.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.75 1.0\n Ho Ho1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_PrHo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.27\n_cell_length_b 7.27\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrHo3\n_chemical_formula_sum 'Pr2 Ho6'\n_cell_volume 261.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.67 0.33 0.25 1.0\n Pr Pr1 1 0.33 0.67 0.75 1.0\n Ho Ho2 1 0.84 0.67 0.75 1.0\n Ho Ho3 1 0.84 0.16 0.75 1.0\n Ho Ho4 1 0.33 0.16 0.75 1.0\n Ho Ho5 1 0.67 0.84 0.25 1.0\n Ho Ho6 1 0.16 0.84 0.25 1.0\n Ho Ho7 1 0.16 0.33 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 5.1\nHo 1 3.6 2 46\nHo 1 3.6 3 62 2 -125\nHo 1 3.6 2 46 4 46\nHo 3 3.5 2 60 1 57\nHo 2 3.6 6 62 5 -125\nHo 5 3.5 2 60 1 -57", + "mbid": "mb-log-kvrh-08473", + "atom_sequences": "Pr Pr Ho Ho Ho Ho Ho Ho", + "atom_sequences_plusplus": "Pr Pr Ho Ho Ho Ho Ho Ho 7.27 7.27 5.72 90 90 120", + "crystal_text_llm": "7.3 7.3 5.7\n90 90 120\nPr\n0.67 0.33 0.25\nPr\n0.33 0.67 0.75\nHo\n0.84 0.67 0.75\nHo\n0.84 0.16 0.75\nHo\n0.33 0.16 0.75\nHo\n0.67 0.84 0.25\nHo\n0.16 0.84 0.25\nHo\n0.16 0.33 0.25", + "slices": "Pr Pr Ho Ho Ho Ho Ho Ho 0 4 o o - 0 4 o o o 0 7 o o o 0 7 + o o 0 6 o - o 0 6 + o o 0 5 o o o 0 5 o - o 0 3 o o - 0 3 o o o 0 2 o o - 0 2 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 4 o + o 1 4 o o o 1 2 - o o 1 2 o o o 1 7 o o o 1 7 o o + 1 5 o o o 1 5 o o + 2 4 o o o 2 4 + + o 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o o o 2 6 + o o 2 6 + o + 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o - + 3 7 + o o 3 7 + o + 4 7 o o o 4 7 o o + 4 6 o - o 4 6 o - + 5 7 o o o 5 7 + + o 5 6 o o o 5 6 + o o 6 7 o + o 6 7 o o o " + }, + { + "local_env": "R-3\nNi (1a) F[Ni](F)(F)(F)(F)F\nNi (1b) F[Ni](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F].[F].[F]\nF (6f) [Li]F.[Li][Ni].[Ni]", + "composition": "F6Li2Ni2", + "cif_symmetrized": "data_LiNiF3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.14\n_cell_length_b 5.14\n_cell_length_c 14.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural LiNiF3\n_chemical_formula_sum 'Li6 Ni6 F18'\n_cell_volume 320.96\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.3 1.0\n Ni Ni1 3 -0.0 0.0 0.0 1.0\n Ni Ni2 3 0.0 0.0 0.5 1.0\n F F3 18 0.01 0.36 0.26 1.0\n", + "cif_p1": "data_LiNiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.14\n_cell_length_c 5.54\n_cell_angle_alpha 62.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiF3\n_chemical_formula_sum 'Li2 Ni2 F6'\n_cell_volume 106.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3 0.41 0.89 1.0\n Li Li1 1 0.7 0.59 0.11 1.0\n Ni Ni2 1 0.0 1.0 0.0 1.0\n Ni Ni3 1 0.5 1.0 0.5 1.0\n F F4 1 0.89 0.84 0.77 1.0\n F F5 1 0.61 0.5 0.77 1.0\n F F6 1 0.27 0.12 0.77 1.0\n F F7 1 0.73 0.88 0.23 1.0\n F F8 1 0.39 0.5 0.23 1.0\n F F9 1 0.11 0.16 0.23 1.0\n", + "zmatrix": "Li\nLi 1 4.7\nNi 2 3.0 1 61\nNi 1 3.5 2 47 3 -90\nF 4 2.0 1 106 2 -110\nF 1 1.9 4 29 5 -45\nF 1 1.9 6 111 3 62\nF 2 1.9 4 29 6 -135\nF 2 1.9 3 42 7 22\nF 9 2.8 7 62 3 -89", + "mbid": "mb-log-kvrh-08477", + "atom_sequences": "Li Li Ni Ni F F F F F F", + "atom_sequences_plusplus": "Li Li Ni Ni F F F F F F 5.14 5.14 5.54 62 90 60", + "crystal_text_llm": "5.1 5.1 5.5\n62 89 60\nLi\n0.30 0.41 0.89\nLi\n0.70 0.59 0.11\nNi\n0.00 1.00 0.00\nNi\n0.50 1.00 0.50\nF\n0.89 0.84 0.77\nF\n0.61 0.50 0.77\nF\n0.27 0.12 0.77\nF\n0.73 0.88 0.23\nF\n0.39 0.50 0.23\nF\n0.11 0.16 0.23", + "slices": "Li Li Ni Ni F F F F F F 0 6 o o o 0 9 o o + 0 4 - o o 0 7 o - + 0 5 o o o 0 8 o o + 1 5 o o - 1 8 o o o 1 6 o + - 1 9 + o o 1 4 o o - 1 7 o o o 2 4 - o - 2 7 - o o 2 5 - + - 2 8 o o o 2 6 o + - 2 9 o + o 3 5 o o o 3 9 o + o 3 6 o + o 3 7 o o o 3 4 o o o 3 8 o + o " + }, + { + "local_env": "P1\nNi (1a) [S][Ni]([S])([S])[S].[S].[S]\nNi (1a) [S][Ni]([S])([S])[S].[S].[S]\nS (1a) [S][S]([Ni])[Ni].[Ni]\nS (1a) [S][S]([Ni])[Ni].[Ni]\nS (1a) [S][S]([Ni])[Ni].[Ni]\nS (1a) [S][S]([Ni])[Ni].[Ni]", + "composition": "Ni2S4", + "cif_symmetrized": "data_NiS2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 3.76\n_cell_length_b 5.35\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 94.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n S S1 4 0.17 0.61 0.18 1.0\n", + "cif_p1": "data_NiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 4.79\n_cell_length_c 5.35\n_cell_angle_alpha 90.05\n_cell_angle_beta 90.01\n_cell_angle_gamma 42.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiS2\n_chemical_formula_sum 'Ni2 S4'\n_cell_volume 94.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.49 0.17 1.0\n Ni Ni1 1 0.25 0.51 0.67 1.0\n S S2 1 0.26 0.67 0.05 1.0\n S S3 1 0.76 0.67 0.78 1.0\n S S4 1 0.24 0.33 0.28 1.0\n S S5 1 0.74 0.33 0.55 1.0\n", + "zmatrix": "Ni\nNi 1 3.8\nS 1 2.2 2 62\nS 1 3.4 2 57 3 152\nS 3 2.1 2 40 1 127\nS 4 2.1 1 39 2 33", + "mbid": "mb-log-kvrh-08480", + "atom_sequences": "Ni Ni S S S S", + "atom_sequences_plusplus": "Ni Ni S S S S 5.45 4.79 5.35 90 90 42", + "crystal_text_llm": "5.4 4.8 5.4\n90 90 42\nNi\n0.75 0.49 0.17\nNi\n0.25 0.51 0.67\nS\n0.26 0.67 0.05\nS\n0.76 0.67 0.78\nS\n0.24 0.33 0.28\nS\n0.74 0.33 0.55", + "slices": "Ni Ni S S S S 0 5 o o o 0 2 o o o 0 4 + o o 0 3 o o - 1 4 o o o 1 3 - o o 1 5 o o o 1 2 o o + 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nF (2b) F[La](F)(F)F.F[La]F.F[La]\nLa (2c) F[La](F)(F)(F)(F)(F)(F)(F)(F)(F)F\nF (4f) F[La](F)F.F[La]F.F[La]F.F[La]", + "composition": "F6La2", + "cif_symmetrized": "data_LaF3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LaF3\n_chemical_formula_sum 'La2 F6'\n_cell_volume 112.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.33 0.67 0.25 1.0\n F F1 4 0.33 0.67 0.92 1.0\n F F2 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LaF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaF3\n_chemical_formula_sum 'La2 F6'\n_cell_volume 112.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La6 1 0.67 0.33 0.75 1.0\n La La7 1 0.33 0.67 0.25 1.0\n F F0 1 0.33 0.67 0.92 1.0\n F F1 1 0.67 0.33 0.42 1.0\n F F2 1 0.0 0.0 0.25 1.0\n F F3 1 0.0 0.0 0.75 1.0\n F F4 1 0.33 0.67 0.58 1.0\n F F5 1 0.67 0.33 0.08 1.0\n", + "zmatrix": "La\nLa 1 4.4\nF 1 2.7 2 84\nF 1 2.4 2 33 3 180\nF 2 2.4 4 64 1 -105\nF 1 2.4 3 64 4 -75\nF 2 2.4 3 0 4 0\nF 4 2.5 5 62 2 -75", + "mbid": "mb-log-kvrh-08486", + "atom_sequences": "La La F F F F F F", + "atom_sequences_plusplus": "La La F F F F F F 4.19 4.19 7.38 90 90 120", + "crystal_text_llm": "4.2 4.2 7.4\n90 90 120\nLa\n0.67 0.33 0.75\nLa\n0.33 0.67 0.25\nF\n0.33 0.67 0.92\nF\n0.67 0.33 0.42\nF\n0.00 0.00 0.25\nF\n0.00 0.00 0.75\nF\n0.33 0.67 0.58\nF\n0.67 0.33 0.08", + "slices": "La La F F F F F F 0 5 o o o 0 5 + o o 0 5 + + o 0 6 o o o 0 6 o - o 0 6 + o o 0 2 o o o 0 2 o - o 0 2 + o o 0 3 o o o 0 7 o o + 1 7 - o o 1 7 o o o 1 7 o + o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 2 o o - 1 6 o o o 2 7 - o + 2 7 o o + 2 7 o + + 2 5 o + o 2 5 o o o 2 5 + + o 2 6 o o o 3 4 o o o 3 4 + o o 3 4 + + o 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o o 4 7 - o o 4 7 - - o 4 7 o o o 5 6 - - o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "P4/mbm\nO (2a) O1[Zr]234[Sr][Zr]1([Sr]2)([Sr]3)[Sr]4\nZr (2b) [O][Zr]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4h) O1[Zr]2[Sr][Zr]1[Sr]2", + "composition": "O6Sr2Zr2", + "cif_symmetrized": "data_SrZrO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.84\n_cell_length_b 5.84\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural SrZrO3\n_chemical_formula_sum 'Sr2 Zr2 O6'\n_cell_volume 144.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.0 1.0\n Zr Zr1 2 0.0 0.0 0.5 1.0\n O O2 4 0.19 0.69 0.5 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 5.84\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrO3\n_chemical_formula_sum 'Sr2 Zr2 O6'\n_cell_volume 144.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.0 0.0 1.0\n Sr Sr1 1 0.0 0.5 0.0 1.0\n Zr Zr2 1 0.5 0.5 0.5 1.0\n Zr Zr3 1 0.0 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n O O5 1 0.0 0.0 0.0 1.0\n O O6 1 0.69 0.81 0.5 1.0\n O O7 1 0.31 0.19 0.5 1.0\n O O8 1 0.81 0.31 0.5 1.0\n O O9 1 0.19 0.69 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nZr 1 3.6 2 55\nZr 1 3.6 2 55 3 89\nO 3 2.1 1 54 2 -60\nO 4 2.1 1 54 2 60\nO 3 2.1 5 90 2 -122\nO 3 2.1 4 13 1 -46\nO 3 2.1 5 90 7 -90\nO 3 2.1 2 46 5 133", + "mbid": "mb-log-kvrh-08503", + "atom_sequences": "Sr Sr Zr Zr O O O O O O", + "atom_sequences_plusplus": "Sr Sr Zr Zr O O O O O O 5.84 5.84 4.22 90 90 90", + "crystal_text_llm": "5.8 5.8 4.2\n90 90 90\nSr\n0.50 0.00 0.00\nSr\n0.00 0.50 0.00\nZr\n0.50 0.50 0.50\nZr\n0.00 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.69 0.81 0.50\nO\n0.31 0.19 0.50\nO\n0.81 0.31 0.50\nO\n0.19 0.69 0.50", + "slices": "Sr Sr Zr Zr O O O O O O 0 7 o o - 0 7 o o o 0 5 o o o 0 5 + o o 0 6 o - - 0 6 o - o 0 4 o - o 0 4 o o o 1 8 - o - 1 8 - o o 1 4 - o o 1 4 o o o 1 5 o o o 1 5 o + o 1 9 o o - 1 9 o o o 2 7 o o o 2 9 o o o 2 8 o o o 2 4 o o o 2 4 o o + 2 6 o o o 3 6 - - o 3 8 - o o 3 9 o - o 3 5 o o o 3 5 o o + 3 7 o o o " + }, + { + "local_env": "Cm\nO (1a) [Li]O[Mn].[Mn][Mn]\nO (1a) [Li][Mn]O[Mn]([Mn])([Li])[Li]\nLi (1a) [Li][O].[O].[O].[O]\nMn (1a) [O][Mn]([O])([O])([O])[O].[O]", + "composition": "LiMnO2", + "cif_symmetrized": "data_LiMnO2\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 5.65\n_cell_length_b 2.9\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural LiMnO2\n_chemical_formula_sum 'Li2 Mn2 O4'\n_cell_volume 84.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.0 0.41 1.0\n Mn Mn1 2 0.01 0.0 0.98 1.0\n O O2 2 0.14 0.5 0.22 1.0\n O O3 2 0.35 0.0 0.78 1.0\n", + "cif_p1": "data_LiMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 5.17\n_cell_angle_alpha 94.47\n_cell_angle_beta 85.53\n_cell_angle_gamma 125.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnO2\n_chemical_formula_sum 'Li1 Mn1 O2'\n_cell_volume 42.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.34 0.41 1.0\n Mn Mn1 1 0.99 0.01 0.98 1.0\n O O2 1 0.36 0.64 0.22 1.0\n O O3 1 0.65 0.35 0.78 1.0\n", + "zmatrix": "Li\nMn 1 3.6\nO 1 2.1 2 155\nO 1 1.9 2 33 3 0", + "mbid": "mb-log-kvrh-08516", + "atom_sequences": "Li Mn O O", + "atom_sequences_plusplus": "Li Mn O O 3.17 3.17 5.17 94 85 125", + "crystal_text_llm": "3.2 3.2 5.2\n94 85 125\nLi\n0.67 0.34 0.41\nMn\n0.99 0.01 0.98\nO\n0.36 0.64 0.22\nO\n0.65 0.35 0.78", + "slices": "Li Mn O O 0 2 o o o 0 2 o - o 0 2 + o o 0 3 o o o 1 2 o - + 1 2 + o + 1 3 o o o 1 3 o - o 1 3 + o o " + }, + { + "local_env": "I4/mmm\nO (1a) [In]O[In]\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nF (2e) [Ba][Ba][In]1[Ba][Ba]1.F[Ba]\nBa (2e) [O][Ba][O].[O].[O].[F].[F].[F].[F].[F]\nIn (2e) [O][In]([O])[O].[O].[O].[F]\nO (4g) O1[In]2[Ba][In]1[Ba]2", + "composition": "Ba3F2In2O5", + "cif_symmetrized": "data_Ba3In2O5F2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 23.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba3In2O5F2\n_chemical_formula_sum 'Ba6 In4 O10 F4'\n_cell_volume 418.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.32 1.0\n Ba Ba1 2 0.0 0.0 0.5 1.0\n In In2 4 0.0 0.0 0.09 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 2 0.0 0.0 0.0 1.0\n F F5 4 0.0 0.0 0.21 1.0\n", + "cif_p1": "data_Ba3In2O5F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 11.98\n_cell_angle_alpha 100.22\n_cell_angle_beta 100.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3In2O5F2\n_chemical_formula_sum 'Ba3 In2 O5 F2'\n_cell_volume 209.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.5 0.5 0.0 1.0\n Ba Ba10 1 0.68 0.68 0.35 1.0\n Ba Ba11 1 0.32 0.32 0.65 1.0\n In In7 1 0.91 0.91 0.82 1.0\n In In8 1 0.09 0.09 0.18 1.0\n O O0 1 0.1 0.6 0.21 1.0\n O O1 1 0.6 0.1 0.21 1.0\n O O2 1 0.0 0.0 0.0 1.0\n O O3 1 0.9 0.4 0.79 1.0\n O O4 1 0.4 0.9 0.79 1.0\n F F5 1 0.21 0.21 0.41 1.0\n F F6 1 0.79 0.79 0.59 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 2 4.6 1 139\nIn 3 3.6 2 82 1 -180\nIn 2 3.6 1 57 3 0\nO 5 2.1 2 49 1 -69\nO 5 2.1 2 49 6 138\nO 5 2.1 1 55 7 -126\nO 4 2.1 3 49 2 -111\nO 4 2.1 3 49 9 -138\nF 5 2.6 3 0 2 0\nF 4 2.6 2 0 3 0", + "mbid": "mb-log-kvrh-08524", + "atom_sequences": "Ba Ba Ba In In O O O O O F F", + "atom_sequences_plusplus": "Ba Ba Ba In In O O O O O F F 4.25 4.25 11.98 100 100 90", + "crystal_text_llm": "4.2 4.2 12.0\n100 100 90\nBa\n0.50 0.50 0.00\nBa\n0.68 0.68 0.35\nBa\n0.32 0.32 0.65\nIn\n0.91 0.91 0.82\nIn\n0.09 0.09 0.18\nO\n0.10 0.60 0.21\nO\n0.60 0.10 0.21\nO\n0.00 0.00 0.00\nO\n0.90 0.40 0.79\nO\n0.40 0.90 0.79\nF\n0.21 0.21 0.41\nF\n0.79 0.79 0.59", + "slices": "Ba Ba Ba In In O O O O O F F 0 9 o - - 0 9 o o - 0 8 - o - 0 8 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 10 o o o 1 10 o + o 1 10 + o o 1 10 + + o 1 11 o o o 2 10 o o o 2 11 - - o 2 11 - o o 2 11 o - o 2 11 o o o 2 8 - o o 2 8 o o o 2 9 o - o 2 9 o o o 3 9 o o o 3 9 + o o 3 8 o + o 3 8 o o o 3 7 + + + 3 11 o o o 4 7 o o o 4 5 o o o 4 5 o - o 4 6 - o o 4 6 o o o 4 10 o o o 5 10 o + o 5 10 o o o 6 10 + o o 6 10 o o o 8 11 o o o 8 11 o - o 9 11 o o o 9 11 - o o " + }, + { + "local_env": "Cmmm\nAu (1a) [O][Au][O]\nAu (1b) [O][Au]([O])([O])[O]\nCd (2f) [O][Cd]([O])([O])([O])([O])[O]\nO (2i) [Au]O[Cd]1[Cd][Cd][Cd]1\nO (2j) [Au]O[Au].[Cd][Cd]", + "composition": "Au2Cd2O4", + "cif_symmetrized": "data_CdAuO2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.32\n_cell_length_b 11.83\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CdAuO2\n_chemical_formula_sum 'Cd4 Au4 O8'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.25 0.25 0.5 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n Au Au2 2 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.18 0.0 1.0\n O O4 4 0.0 0.39 0.5 1.0\n", + "cif_p1": "data_CdAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 6.32\n_cell_length_c 6.71\n_cell_angle_alpha 118.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAuO2\n_chemical_formula_sum 'Cd2 Au2 O4'\n_cell_volume 120.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.5 0.0 0.5 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n Au Au3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.18 0.35 1.0\n O O5 1 0.0 0.82 0.65 1.0\n O O6 1 0.5 0.39 0.78 1.0\n O O7 1 0.5 0.61 0.22 1.0\n", + "zmatrix": "Cd\nCd 1 3.2\nAu 1 3.7 2 65\nAu 3 3.2 1 65 2 180\nO 3 2.1 1 37 2 52\nO 1 2.4 5 96 4 71\nO 2 2.3 1 47 5 -118\nO 4 2.1 1 33 6 97", + "mbid": "mb-log-kvrh-08529", + "atom_sequences": "Cd Cd Au Au O O O O", + "atom_sequences_plusplus": "Cd Cd Au Au O O O O 3.22 6.32 6.71 118 90 90", + "crystal_text_llm": "3.2 6.3 6.7\n118 90 90\nCd\n0.50 0.50 0.50\nCd\n0.50 0.00 0.50\nAu\n0.00 0.00 0.00\nAu\n0.00 0.50 0.00\nO\n0.00 0.18 0.35\nO\n0.00 0.82 0.65\nO\n0.50 0.39 0.78\nO\n0.50 0.61 0.22", + "slices": "Cd Cd Au Au O O O O 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o o 0 7 o o o 1 5 o - o 1 5 + - o 1 4 o o o 1 4 + o o 1 7 o - o 1 6 o o o 2 5 o - - 2 4 o o o 3 6 - o - 3 6 o o - 3 7 - o o 3 7 o o o " + }, + { + "local_env": "Cmce\nSb (4e) [Sb]1[Sm]2[Sb]3[Sm]4[Sm]1[Sb]1[Sm]2[Sb]4[Sb]31\nSm (4f) [Sb][Sb][Sm]1([Sb])([Sb])([Sb])[Sb]2[Sb]1[Sb][Sb]2\nSb (4f) [Sm]1[Sm]2[Sm][Sm@]34[Sb]1[Sb]4[Sm]23", + "composition": "Sb8Sm4", + "cif_symmetrized": "data_SmSb2\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 6.21\n_cell_length_b 6.22\n_cell_length_c 18.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural SmSb2\n_chemical_formula_sum 'Sm8 Sb16'\n_cell_volume 697.3\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 8 0.0 0.14 0.39 1.0\n Sb Sb1 8 0.0 0.14 0.06 1.0\n Sb Sb2 8 0.25 0.13 0.75 1.0\n", + "cif_p1": "data_SmSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 18.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSb2\n_chemical_formula_sum 'Sm4 Sb8'\n_cell_volume 348.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.36 0.36 0.89 1.0\n Sm Sm1 1 0.64 0.64 0.11 1.0\n Sm Sm2 1 0.14 0.14 0.39 1.0\n Sm Sm3 1 0.86 0.86 0.61 1.0\n Sb Sb4 1 0.36 0.36 0.56 1.0\n Sb Sb5 1 0.64 0.64 0.44 1.0\n Sb Sb6 1 0.14 0.14 0.06 1.0\n Sb Sb7 1 0.86 0.86 0.94 1.0\n Sb Sb8 1 0.88 0.38 0.75 1.0\n Sb Sb9 1 0.62 0.12 0.25 1.0\n Sb Sb10 1 0.12 0.62 0.25 1.0\n Sb Sb11 1 0.38 0.88 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 14.2\nSm 2 5.9 1 25\nSm 1 5.9 3 40 2 0\nSb 4 3.2 3 26 1 0\nSb 5 2.9 3 60 4 0\nSb 2 3.2 3 73 6 180\nSb 1 3.2 4 73 5 -180\nSb 4 3.3 1 28 8 87\nSb 3 3.3 2 28 7 87\nSb 10 3.1 3 62 2 -3\nSb 9 3.1 4 62 1 -3", + "mbid": "mb-log-kvrh-08539", + "atom_sequences": "Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb 4.4 4.4 18.04 90 90 89", + "crystal_text_llm": "4.4 4.4 18.0\n90 90 89\nSm\n0.36 0.36 0.89\nSm\n0.64 0.64 0.11\nSm\n0.14 0.14 0.39\nSm\n0.86 0.86 0.61\nSb\n0.36 0.36 0.56\nSb\n0.64 0.64 0.44\nSb\n0.14 0.14 0.06\nSb\n0.86 0.86 0.94\nSb\n0.88 0.38 0.75\nSb\n0.62 0.12 0.25\nSb\n0.12 0.62 0.25\nSb\n0.38 0.88 0.75", + "slices": "Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb 0 6 o o + 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 8 - o o 0 8 o o o 0 11 o - o 0 11 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 10 o o o 1 10 + o o 1 9 o o o 1 9 o + o 1 7 o o - 2 10 o - o 2 10 o o o 2 9 - o o 2 9 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 o o o 3 5 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o 3 11 o o o 3 11 + o o 3 8 o o o 3 8 o + o 4 5 o o o 6 7 - - - 8 11 o - o 8 11 o o o 8 11 + - o 8 11 + o o 9 10 o - o 9 10 o o o 9 10 + - o 9 10 + o o " + }, + { + "local_env": "Pm-3m\nV (1a) [Ir]1234[Ir]567[Ir]891[V]1%1045[Ir]45%11[Ir@@]%122[Ir@]23[Ir@@]37[Ir@]76[Ir@]8([Ir@@]94%12)[Ir]%10%117[Ir]1523\nIr (3c) [Ir@]123[Ir@@]45[V]672[Ir]289%10[Ir]%11%121[V]132[Ir@]26[Ir]37%10[V@@]64[Ir]58%11[V]49%12[Ir@@]12[Ir@@]364", + "composition": "Ir3V", + "cif_symmetrized": "data_VIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VIr3\n_chemical_formula_sum 'V1 Ir3'\n_cell_volume 56.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIr3\n_chemical_formula_sum 'V1 Ir3'\n_cell_volume 56.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nIr 1 2.7\nIr 2 2.7 1 60\nIr 2 2.7 1 60 3 -71", + "mbid": "mb-log-kvrh-08553", + "atom_sequences": "V Ir Ir Ir", + "atom_sequences_plusplus": "V Ir Ir Ir 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nV\n0.00 0.00 0.00\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "V Ir Ir Ir 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/c\nV (2e) [O][V]([O])([O])([O])([O])[O]\nO (2e) [V]O[V]\nH (4f) [OH]\nO (4f) [OH]", + "composition": "H4O6V2", + "cif_symmetrized": "data_VH2O3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.79\n_cell_length_b 3.82\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 124.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural VH2O3\n_chemical_formula_sum 'V4 H8 O12'\n_cell_volume 209.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.44 0.25 1.0\n H H1 8 0.22 0.31 0.73 1.0\n O O2 8 0.15 0.5 0.15 1.0\n O O3 4 0.0 0.01 0.75 1.0\n", + "cif_p1": "data_VH2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.77\n_cell_length_c 5.72\n_cell_angle_alpha 65.16\n_cell_angle_beta 70.52\n_cell_angle_gamma 70.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VH2O3\n_chemical_formula_sum 'V2 H4 O6'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V10 1 0.44 0.25 0.75 1.0\n V V11 1 0.56 0.75 0.25 1.0\n H H0 1 0.47 0.23 0.21 1.0\n H H1 1 0.92 0.27 0.29 1.0\n H H2 1 0.53 0.77 0.79 1.0\n H H3 1 0.08 0.73 0.71 1.0\n O O4 1 0.99 0.25 0.75 1.0\n O O5 1 0.65 0.85 0.85 1.0\n O O6 1 0.01 0.75 0.25 1.0\n O O7 1 0.35 0.15 0.15 1.0\n O O8 1 0.35 0.65 0.65 1.0\n O O9 1 0.65 0.35 0.35 1.0\n", + "zmatrix": "V\nV 1 3.1\nH 1 3.1 2 62\nH 3 2.0 2 55 1 -72\nH 2 3.1 1 62 4 -134\nH 5 2.0 1 55 2 72\nO 1 2.1 4 68 5 -57\nO 5 1.0 6 150 7 -165\nO 2 2.1 6 68 3 57\nO 3 1.0 4 150 9 165\nO 6 1.0 5 56 2 37\nO 4 1.0 3 56 1 -37", + "mbid": "mb-log-kvrh-08570", + "atom_sequences": "V V H H H H O O O O O O", + "atom_sequences_plusplus": "V V H H H H O O O O O O 3.82 5.77 5.72 65 70 70", + "crystal_text_llm": "3.8 5.8 5.7\n65 70 70\nV\n0.44 0.25 0.75\nV\n0.56 0.75 0.25\nH\n0.47 0.23 0.21\nH\n0.92 0.27 0.29\nH\n0.53 0.77 0.79\nH\n0.08 0.73 0.71\nO\n0.99 0.25 0.75\nO\n0.65 0.85 0.85\nO\n0.01 0.75 0.25\nO\n0.35 0.15 0.15\nO\n0.35 0.65 0.65\nO\n0.65 0.35 0.35", + "slices": "V V H H H H O O O O O O 0 6 - o o 0 6 o o o 0 9 o o + 0 7 o - o 0 11 o o o 0 10 o o o 1 11 o o o 1 10 o o o 1 8 o o o 1 8 + o o 1 9 o + o 1 7 o o - 2 9 o o o 3 11 o o o 4 7 o o o 5 10 o o o " + }, + { + "local_env": "Cm\nAl (1a) [Al]12[Al@]34[Al]567[Mo]89%102[Mo]2%11%121[Al]1[Al@@]%133[Mo]345[Al]469%11[Mo]5%121([Al]82)[Al]%1334[Al]5[Al]7%10\nAl (1a) [Al]12[Al@]34[Al]567[Mo]89%102[Mo]2%11%121[Al]1[Al@@]%133[Mo]345[Al]469%11[Mo]5%121([Al]82)[Al]%1334[Al]5[Al]7%10\nMo (1a) [Al]1[Al]2[Al]34[Mo]5672[Al]1[Al]35[Al]7[Al][Al]46.[Al].[Al]\nAl (2b) [Al]1[Al]2[Al]3[Al@@]42[Mo@]25[Al]1[Al]1642[Al@]25[Mo]46([Al]3[Al]24)[Al]1\nAl (2b) [Al]1[Al][Mo]234[Al]5[Al]6784[Al]49([Al]1[Al]4[Mo]89([Al]26)[Al]5)[Al]37\nAl (2b) [Al]1[Mo]234[Mo]5671[Al@]2([Al@]14[Al]2435[Al]7[Mo]34([Al]2)[Al]1[Al]3)[Al]6\nAl (2b) [Al][Al@]12[Al@@]34[Al][Mo]5674[Al]4892[Mo]21([Al][Al]1[Al@]35[Mo]691([Al]82)[Al]7)[Al]4\nMo (2b) [Al][Al]1[Al]2[Al]3[Mo]4567[Al]1[Al@@]4([Al@]35[Al@@]2([Al]6)[Al]7)[Al]\nAl (2b) [Al][Mo]1234[Al][Al]3[Al]354([Al]2[Al]1)[Al][Mo]125([Al]3[Al]1)[Al][Al]2", + "composition": "Al12Mo3", + "cif_symmetrized": "data_Al4Mo\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 5.28\n_cell_length_b 17.84\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Al4Mo\n_chemical_formula_sum 'Al24 Mo6'\n_cell_volume 485.71\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.17 0.12 0.77 1.0\n Al Al1 4 0.29 0.24 0.41 1.0\n Al Al2 4 0.3 0.62 0.18 1.0\n Al Al3 4 0.32 0.08 0.3 1.0\n Al Al4 4 0.46 0.25 0.91 1.0\n Al Al5 2 0.34 0.5 0.48 1.0\n Al Al6 2 0.48 0.0 0.84 1.0\n Mo Mo7 4 0.15 0.64 0.66 1.0\n Mo Mo8 2 0.49 0.5 1.0 1.0\n", + "cif_p1": "data_Al4Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.28\n_cell_length_c 9.3\n_cell_angle_alpha 73.52\n_cell_angle_beta 87.18\n_cell_angle_gamma 80.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al4Mo\n_chemical_formula_sum 'Al12 Mo3'\n_cell_volume 242.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.52 0.84 0.0 1.0\n Al Al1 1 0.16 0.48 0.0 1.0\n Al Al2 1 0.7 0.4 0.85 1.0\n Al Al3 1 0.7 0.25 0.15 1.0\n Al Al4 1 0.23 0.28 0.76 1.0\n Al Al5 1 0.23 0.05 0.24 1.0\n Al Al6 1 0.82 0.92 0.75 1.0\n Al Al7 1 0.82 0.68 0.25 1.0\n Al Al8 1 0.59 0.53 0.53 1.0\n Al Al9 1 0.59 0.06 0.47 1.0\n Al Al10 1 0.09 0.71 0.5 1.0\n Al Al11 1 0.09 0.21 0.5 1.0\n Mo Mo12 1 0.0 0.99 0.0 1.0\n Mo Mo13 1 0.34 0.79 0.73 1.0\n Mo Mo14 1 0.34 0.51 0.27 1.0\n", + "zmatrix": "Al\nAl 1 2.9\nAl 1 7.6 2 95\nAl 1 3.0 2 63 3 55\nAl 3 2.8 4 66 2 37\nAl 2 2.7 4 58 1 -149\nAl 3 2.8 5 122 1 56\nAl 1 2.7 4 59 2 145\nAl 8 2.8 3 19 5 12\nAl 9 2.7 4 44 6 52\nAl 9 2.7 5 60 10 105\nAl 11 2.6 10 41 5 -77\nMo 2 2.7 1 58 11 67\nMo 3 2.5 11 34 9 122\nMo 4 2.5 12 34 10 -122", + "mbid": "mb-log-kvrh-08575", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Mo Mo Mo", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Mo Mo Mo 5.24 5.28 9.3 73 87 80", + "crystal_text_llm": "5.2 5.3 9.3\n73 87 80\nAl\n0.52 0.84 0.00\nAl\n0.16 0.48 0.00\nAl\n0.70 0.40 0.85\nAl\n0.70 0.25 0.15\nAl\n0.23 0.28 0.76\nAl\n0.23 0.05 0.24\nAl\n0.82 0.92 0.75\nAl\n0.82 0.68 0.25\nAl\n0.59 0.53 0.53\nAl\n0.59 0.06 0.47\nAl\n0.09 0.71 0.50\nAl\n0.09 0.21 0.50\nMo\n0.00 0.99 0.00\nMo\n0.34 0.79 0.73\nMo\n0.34 0.51 0.27", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Mo Mo Mo 0 1 o o o 0 13 o o - 0 14 o o o 0 4 o + - 0 5 o + o 0 12 o o o 0 12 + o o 0 2 o o - 0 2 o + - 0 7 o o o 0 3 o o o 0 3 o + o 0 6 o o - 1 12 o - o 1 12 o o o 1 2 - o - 1 2 o o - 1 5 o o o 1 3 - o o 1 3 o o o 1 6 - o - 1 7 - o o 1 4 o o - 1 13 o o - 1 14 o o o 2 4 o o o 2 4 + o o 2 3 o o + 2 13 o o o 2 8 o o o 2 6 o - o 2 6 o o o 2 12 + - + 3 9 o o o 3 5 o o o 3 5 + o o 3 14 o o o 3 12 + - o 3 7 o - o 3 7 o o o 4 11 o o o 4 6 - - o 4 12 o - + 4 10 o o o 4 13 o - o 4 13 o o o 4 8 o o o 5 12 o - o 5 7 - - o 5 10 o - o 5 11 o o o 5 14 o - o 5 14 o o o 5 9 o o o 6 13 o o o 6 13 + o o 6 9 o + o 6 10 + o o 6 11 + + o 6 12 + o + 7 14 o o o 7 14 + o o 7 8 o o o 7 11 + o o 7 12 + o o 7 10 + o o 8 14 o o o 8 9 o o o 8 9 o + o 8 10 o o o 8 10 + o o 8 13 o o o 8 11 + o o 9 13 o - o 9 14 o o o 9 11 o o o 9 11 + o o 9 10 + - o 10 11 o o o 10 11 o + o 10 14 o o o 10 13 o o o 11 13 o - o 11 14 o o o " + }, + { + "local_env": "I4_1/a\nAs (2a) [O][As]([O])[O].[O]\nGd (2b) [O][Gd]([O])([O])([O])([O])[O].[O].[O]\nO (8f) [As]O[Gd]", + "composition": "As2Gd2O8", + "cif_symmetrized": "data_GdAsO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 11.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural GdAsO4\n_chemical_formula_sum 'Gd4 As4 O16'\n_cell_volume 299.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 4 0.0 0.0 0.5 1.0\n As As1 4 0.0 0.0 0.0 1.0\n O O2 16 0.15 0.25 0.33 1.0\n", + "cif_p1": "data_GdAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 6.79\n_cell_length_c 6.79\n_cell_angle_alpha 135.9\n_cell_angle_beta 135.9\n_cell_angle_gamma 64.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdAsO4\n_chemical_formula_sum 'Gd2 As2 O8'\n_cell_volume 149.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.5 0.5 0.0 1.0\n Gd Gd1 1 0.25 0.75 0.5 1.0\n As As2 1 0.0 0.0 0.0 1.0\n As As3 1 0.75 0.25 0.5 1.0\n O O4 1 0.67 0.07 0.9 1.0\n O O5 1 0.58 0.47 0.4 1.0\n O O6 1 0.22 0.33 0.4 1.0\n O O7 1 0.82 0.42 0.9 1.0\n O O8 1 0.93 0.83 0.6 1.0\n O O9 1 0.53 0.92 0.1 1.0\n O O10 1 0.08 0.18 0.6 1.0\n O O11 1 0.17 0.78 0.1 1.0\n", + "zmatrix": "Gd\nGd 1 3.8\nAs 2 3.8 1 97\nAs 2 3.6 3 62 1 -53\nO 3 4.0 4 62 2 -115\nO 4 1.7 2 34 1 9\nO 3 1.7 2 29 4 62\nO 4 1.7 6 106 7 -59\nO 1 2.4 6 76 4 -93\nO 1 2.5 9 70 6 144\nO 5 3.0 3 48 7 90\nO 1 2.4 2 38 6 180", + "mbid": "mb-log-kvrh-08578", + "atom_sequences": "Gd Gd As As O O O O O O O O", + "atom_sequences_plusplus": "Gd Gd As As O O O O O O O O 6.79 6.79 6.79 135 135 64", + "crystal_text_llm": "6.8 6.8 6.8\n135 135 64\nGd\n0.50 0.50 0.00\nGd\n0.25 0.75 0.50\nAs\n0.00 0.00 0.00\nAs\n0.75 0.25 0.50\nO\n0.67 0.07 0.90\nO\n0.58 0.47 0.40\nO\n0.22 0.33 0.40\nO\n0.82 0.42 0.90\nO\n0.93 0.83 0.60\nO\n0.53 0.92 0.10\nO\n0.08 0.18 0.60\nO\n0.17 0.78 0.10", + "slices": "Gd Gd As As O O O O O O O O 0 6 o o - 0 10 o o - 0 9 o o o 0 11 o o o 0 7 o o - 0 5 o o o 0 4 o o - 0 8 o o o 1 7 - o - 1 10 o + o 1 11 o o o 1 8 - o o 1 5 o o o 1 6 o o o 1 4 o + o 1 9 o o + 2 8 - - - 2 4 - o - 2 11 o - o 2 6 o o o 3 9 o - o 3 5 o o o 3 10 + o o 3 7 o o o " + }, + { + "local_env": "P-3m1\nCo (1a) [Li]O[Li].[Li]O[Li].[Li][O].[Li][O].[O][Co].[O]\nO (2d) [Li]O[Li].[Li][Li].[Co].[Co].[Co]\nLi (2d) [Li]O[Li].[Li][O].[Li].[O].[O]", + "composition": "CoLi2O2", + "cif_symmetrized": "data_Li2CoO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2CoO2\n_chemical_formula_sum 'Li2 Co1 O2'\n_cell_volume 44.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.64 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Li2CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 5.12\n_cell_angle_alpha 89.97\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoO2\n_chemical_formula_sum 'Li2 Co1 O2'\n_cell_volume 44.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.64 1.0\n Li Li1 1 0.67 0.33 0.36 1.0\n Co Co2 1 1.0 0.0 0.0 1.0\n O O3 1 0.33 0.67 0.24 1.0\n O O4 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Li\nLi 1 2.3\nCo 2 2.6 1 174\nO 2 1.9 1 57 3 0\nO 1 1.9 2 57 4 -180", + "mbid": "mb-log-kvrh-08584", + "atom_sequences": "Li Li Co O O", + "atom_sequences_plusplus": "Li Li Co O O 3.15 3.15 5.12 89 90 119", + "crystal_text_llm": "3.2 3.2 5.1\n89 90 119\nLi\n0.33 0.67 0.64\nLi\n0.67 0.33 0.36\nCo\n1.00 0.00 0.00\nO\n0.33 0.67 0.24\nO\n0.67 0.33 0.76", + "slices": "Li Li Co O O 0 1 - o o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o + o 0 3 o o o 0 2 o + + 0 2 - o + 0 2 - + + 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 1 2 o + o 1 2 o o o 1 2 - o o 2 3 o - o 2 3 + - o 2 3 + o o 2 4 o o - 2 4 o - - 2 4 + o - " + }, + { + "local_env": "I4/mmm\nO (1a) O1[Hf]234[Sr][Hf]1([Sr]2)([Sr]3)[Sr]4\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nHf (2e) [O][Hf]([O])([O])([O])([O])[O]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Sr]O[Hf]\nO (4g) O1[Hf]2[Sr][Hf]1[Sr]2", + "composition": "Hf2O7Sr3", + "cif_symmetrized": "data_Sr3Hf2O7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 21.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr3Hf2O7\n_chemical_formula_sum 'Sr6 Hf4 O14'\n_cell_volume 359.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.31 1.0\n Sr Sr1 2 0.0 0.0 0.5 1.0\n Hf Hf2 4 0.0 0.0 0.1 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 4 0.0 0.0 0.2 1.0\n O O5 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr3Hf2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 10.91\n_cell_length_c 4.13\n_cell_angle_alpha 79.09\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Hf2O7\n_chemical_formula_sum 'Sr3 Hf2 O7'\n_cell_volume 179.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.0 0.5 1.0\n Sr Sr1 1 0.69 0.37 0.31 1.0\n Sr Sr2 1 0.31 0.63 0.69 1.0\n Hf Hf3 1 0.9 0.8 0.1 1.0\n Hf Hf4 1 0.1 0.2 0.9 1.0\n O O5 1 0.0 0.0 0.0 1.0\n O O6 1 0.1 0.2 0.4 1.0\n O O7 1 0.4 0.8 0.1 1.0\n O O8 1 0.8 0.6 0.2 1.0\n O O9 1 0.2 0.4 0.8 1.0\n O O10 1 0.6 0.2 0.9 1.0\n O O11 1 0.9 0.8 0.6 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nSr 2 4.0 1 132\nHf 3 3.4 2 75 1 -180\nHf 2 3.4 1 58 3 0\nO 1 2.9 5 90 2 -90\nO 5 2.1 2 54 1 -61\nO 4 2.1 3 54 2 119\nO 4 2.1 2 0 3 0\nO 5 2.1 3 0 2 0\nO 5 2.1 2 54 1 61\nO 4 2.1 3 54 8 122", + "mbid": "mb-log-kvrh-08589", + "atom_sequences": "Sr Sr Sr Hf Hf O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Hf Hf O O O O O O O 4.13 10.91 4.13 79 90 100", + "crystal_text_llm": "4.1 10.9 4.1\n79 90 100\nSr\n0.50 0.00 0.50\nSr\n0.69 0.37 0.31\nSr\n0.31 0.63 0.69\nHf\n0.90 0.80 0.10\nHf\n0.10 0.20 0.90\nO\n0.00 0.00 0.00\nO\n0.10 0.20 0.40\nO\n0.40 0.80 0.10\nO\n0.80 0.60 0.20\nO\n0.20 0.40 0.80\nO\n0.60 0.20 0.90\nO\n0.90 0.80 0.60", + "slices": "Sr Sr Sr Hf Hf O O O O O O O 0 7 o - o 0 7 o - + 0 11 - - o 0 11 o - o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 o o + 0 5 + o o 0 5 + o + 0 10 o o - 0 10 o o o 1 6 o o o 1 6 + o o 1 9 o o - 1 9 o o o 1 9 + o - 1 9 + o o 1 8 o o o 1 10 o o - 1 10 o o o 2 8 - o o 2 8 - o + 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 11 - o o 2 11 o o o 2 9 o o o 3 8 o o o 3 11 o o - 3 11 o o o 3 5 + + o 3 7 o o o 3 7 + o o 4 10 - o o 4 10 o o o 4 5 o o + 4 6 o o o 4 6 o o + 4 9 o o o " + }, + { + "local_env": "Amm2\nMn (1a) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (1b) Cl[Cu].[Mn].[Mn].[Cu]\nCl (1b) Cl[Mn].[Mn].[Cu].[Cu]\nCl (2d) Cl[Cu].[Mn].[Cu]\nCu (2e) Cl[Cu](Cl)Cl", + "composition": "Cl4Cu2Mn", + "cif_symmetrized": "data_Mn(CuCl2)2\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.85\n_cell_length_b 10.51\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mn(CuCl2)2\n_chemical_formula_sum 'Mn2 Cu4 Cl8'\n_cell_volume 305.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.22 1.0\n Cu Cu1 4 0.5 0.17 0.67 1.0\n Cl Cl2 4 0.0 0.24 0.26 1.0\n Cl Cl3 2 0.5 0.0 0.02 1.0\n Cl Cl4 2 0.5 0.0 0.48 1.0\n", + "cif_p1": "data_Mn(CuCl2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 7.53\n_cell_length_c 7.53\n_cell_angle_alpha 60.23\n_cell_angle_beta 59.27\n_cell_angle_gamma 59.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(CuCl2)2\n_chemical_formula_sum 'Mn1 Cu2 Cl4'\n_cell_volume 152.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.78 0.72 1.0\n Cu Cu1 1 0.34 0.16 1.0 1.0\n Cu Cu2 1 0.66 0.5 0.34 1.0\n Cl Cl3 1 0.02 0.98 0.99 1.0\n Cl Cl4 1 0.0 0.52 0.98 1.0\n Cl Cl5 1 0.0 0.98 0.52 1.0\n Cl Cl6 1 0.98 0.51 0.52 1.0\n", + "zmatrix": "Mn\nCu 1 4.3\nCu 1 4.0 2 60\nCl 1 2.5 2 110 3 150\nCl 2 2.3 1 36 4 34\nCl 1 2.5 5 85 4 -94\nCl 3 2.3 1 35 5 -107", + "mbid": "mb-log-kvrh-08590", + "atom_sequences": "Mn Cu Cu Cl Cl Cl Cl", + "atom_sequences_plusplus": "Mn Cu Cu Cl Cl Cl Cl 3.85 7.53 7.53 60 59 59", + "crystal_text_llm": "3.8 7.5 7.5\n60 59 59\nMn\n0.50 0.78 0.72\nCu\n0.34 0.16 1.00\nCu\n0.66 0.50 0.34\nCl\n0.02 0.98 0.99\nCl\n0.00 0.52 0.98\nCl\n0.00 0.98 0.52\nCl\n0.98 0.51 0.52", + "slices": "Mn Cu Cu Cl Cl Cl Cl 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 6 o o o 1 3 o - o 1 3 + - o 1 4 o o o 2 6 - o o 2 6 o o o 2 4 + o - " + }, + { + "local_env": "P4/nmm\nCu (2a) [Cu]1[Te][Cu]2[Cu@@]3([Te]1)[Te][Cu]3[Te]2.[Cu]\nO (2b) O1[Nd]2O[Nd]3O[Nd]1O[Nd]3O2\nTe (2c) [Cu]1[Cu][Cu]2[Cu]1[Te]2.[Nd]1[Nd][Nd][Nd]1\nNd (2c) [O][Nd]([O])([O])[O]", + "composition": "Cu2Nd2O2Te2", + "cif_symmetrized": "data_NdCuTeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NdCuTeO\n_chemical_formula_sum 'Nd2 Cu2 Te2 O2'\n_cell_volume 159.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.5 0.38 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.82 1.0\n O O3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NdCuTeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdCuTeO\n_chemical_formula_sum 'Nd2 Cu2 Te2 O2'\n_cell_volume 159.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.75 0.75 0.38 1.0\n Nd Nd1 1 0.25 0.25 0.62 1.0\n Cu Cu2 1 0.75 0.25 0.0 1.0\n Cu Cu3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.25 0.25 0.18 1.0\n Te Te5 1 0.75 0.75 0.82 1.0\n O O6 1 0.75 0.25 0.5 1.0\n O O7 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.7\nCu 1 4.1 2 105\nCu 3 2.9 1 69 2 96\nTe 3 2.7 4 57 1 63\nTe 2 3.5 1 71 5 -180\nO 1 2.4 2 38 6 90\nO 1 2.4 2 38 7 180", + "mbid": "mb-log-kvrh-08601", + "atom_sequences": "Nd Nd Cu Cu Te Te O O", + "atom_sequences_plusplus": "Nd Nd Cu Cu Te Te O O 4.12 4.12 9.41 90 90 90", + "crystal_text_llm": "4.1 4.1 9.4\n90 90 90\nNd\n0.75 0.75 0.38\nNd\n0.25 0.25 0.62\nCu\n0.75 0.25 0.00\nCu\n0.25 0.75 0.00\nTe\n0.25 0.25 0.18\nTe\n0.75 0.75 0.82\nO\n0.75 0.25 0.50\nO\n0.25 0.75 0.50", + "slices": "Nd Nd Cu Cu Te Te O O 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o + o 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Dy@@]123[Dy@]45[Dy@]63[Dy]378[Dy@@]92[Dy@]21[Dy@@]14[Dy]4%105[Dy]567[Pr]6784[Dy]421[Dy]396[Dy]%10574\nDy (3c) [Dy@@]123[Dy@]45[Pr]671[Dy]189[Pr]%10%112[Dy]2%123[Dy@]35[Pr@@]54[Dy]461[Dy]78%102[Dy]19%11[Pr@]%123[Dy@@]541", + "composition": "Dy3Pr", + "cif_symmetrized": "data_PrDy3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrDy3\n_chemical_formula_sum 'Pr1 Dy3'\n_cell_volume 130.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Dy Dy1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrDy3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrDy3\n_chemical_formula_sum 'Pr1 Dy3'\n_cell_volume 130.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Dy Dy1 1 0.0 0.5 0.5 1.0\n Dy Dy2 1 0.5 0.0 0.5 1.0\n Dy Dy3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pr\nDy 1 3.6\nDy 1 3.6 2 60\nDy 2 3.6 3 60 1 -71", + "mbid": "mb-log-kvrh-08605", + "atom_sequences": "Pr Dy Dy Dy", + "atom_sequences_plusplus": "Pr Dy Dy Dy 5.07 5.07 5.07 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nPr\n0.00 0.00 0.00\nDy\n0.00 0.50 0.50\nDy\n0.50 0.00 0.50\nDy\n0.50 0.50 0.00", + "slices": "Pr Dy Dy Dy 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P-1\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Ni]O[Ni].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Ni].[Li]\nO (2i) [Ni][Ni]O[Ni].[Li][Li].[Li]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "Li2Ni3O6", + "cif_symmetrized": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 2.87\n_cell_length_b 5.83\n_cell_length_c 6.51\n_cell_angle_alpha 73.78\n_cell_angle_beta 77.95\n_cell_angle_gamma 87.5\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li2 Ni3 O6'\n_cell_volume 102.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.34 0.19 0.31 1.0\n Ni Ni1 2 0.34 0.67 0.33 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n O O3 2 0.12 0.09 0.69 1.0\n O O4 2 0.2 0.58 0.64 1.0\n O O5 2 0.49 0.22 0.98 1.0\n", + "cif_p1": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 2.87\n_cell_length_c 6.51\n_cell_angle_alpha 77.95\n_cell_angle_beta 106.22\n_cell_angle_gamma 92.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li2 Ni3 O6'\n_cell_volume 102.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.81 0.34 0.31 1.0\n Li Li1 1 0.19 0.66 0.69 1.0\n Ni Ni2 1 1.0 1.0 0.0 1.0\n Ni Ni3 1 0.33 0.34 0.33 1.0\n Ni Ni4 1 0.67 0.66 0.67 1.0\n O O5 1 0.22 0.51 0.02 1.0\n O O6 1 0.09 0.88 0.31 1.0\n O O7 1 0.42 0.2 0.64 1.0\n O O8 1 0.58 0.8 0.36 1.0\n O O9 1 0.91 0.12 0.69 1.0\n O O10 1 0.78 0.49 0.98 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nNi 1 2.9 2 129\nNi 1 2.8 2 30 3 -95\nNi 4 2.8 2 58 1 0\nO 4 1.9 1 91 5 145\nO 4 2.1 2 51 6 6\nO 5 1.9 4 43 2 53\nO 4 1.9 5 43 1 -53\nO 5 2.1 1 51 8 90\nO 5 1.9 10 82 8 97", + "mbid": "mb-log-kvrh-08609", + "atom_sequences": "Li Li Ni Ni Ni O O O O O O", + "atom_sequences_plusplus": "Li Li Ni Ni Ni O O O O O O 5.83 2.87 6.51 77 106 92", + "crystal_text_llm": "5.8 2.9 6.5\n77 106 92\nLi\n0.81 0.34 0.31\nLi\n0.19 0.66 0.69\nNi\n1.00 1.00 0.00\nNi\n0.33 0.34 0.33\nNi\n0.67 0.66 0.67\nO\n0.22 0.51 0.02\nO\n0.09 0.88 0.31\nO\n0.42 0.20 0.64\nO\n0.58 0.80 0.36\nO\n0.91 0.12 0.69\nO\n0.78 0.49 0.98", + "slices": "Li Li Ni Ni Ni O O O O O O 0 8 o - o 0 8 o o o 0 10 o o - 0 6 + - o 0 6 + o o 0 9 o o o 1 9 - o o 1 9 - + o 1 6 o o o 1 7 o o o 1 7 o + o 1 5 o o + 2 10 o o - 2 10 o + - 2 9 o + - 2 5 + o o 2 5 + + o 2 6 + o o 3 6 o - o 3 6 o o o 3 5 o o o 3 8 o - o 3 8 o o o 3 7 o o o 4 7 o o o 4 7 o + o 4 8 o o o 4 9 o o o 4 9 o + o 4 10 o o o " + }, + { + "local_env": "P6_3/mmc\nEr (2a) [Zn]12[Ga]3[Er]452[Zn@@]23[Er]36([Ga]1[Zn]4[Ga]52)[Ga]1[Zn@]26[Ga]4[Zn@]53[Ga]3[Zn]1[Er]2453\nGa (2c) [Zn]12[Er@]34[Zn]567[Er@]82[Zn]29%10[Er@]%111[Zn]13([Er@]45[Zn]([Er@@]2%111)[Er@@]689)[Ga]7%10\nZn (2d) [Ga]12[Er]3[Ga]4[Er@@]53[Zn]3674[Er]1[Er]3[Ga]5[Er@@]13[Er@@]2([Ga]61)[Ga]73", + "composition": "Er2Ga2Zn2", + "cif_symmetrized": "data_ErZnGa\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ErZnGa\n_chemical_formula_sum 'Er2 Zn2 Ga2'\n_cell_volume 119.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.75 1.0\n Ga Ga2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_ErZnGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnGa\n_chemical_formula_sum 'Er2 Zn2 Ga2'\n_cell_volume 119.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.5 1.0\n Er Er1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n Ga Ga4 1 0.33 0.67 0.25 1.0\n Ga Ga5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Er\nEr 1 3.5\nZn 1 3.1 2 125\nZn 1 3.1 2 55 3 -60\nGa 4 2.5 1 66 2 72\nGa 3 2.5 1 66 4 -63", + "mbid": "mb-log-kvrh-08611", + "atom_sequences": "Er Er Zn Zn Ga Ga", + "atom_sequences_plusplus": "Er Er Zn Zn Ga Ga 4.41 4.41 7.08 90 90 120", + "crystal_text_llm": "4.4 4.4 7.1\n90 90 120\nEr\n0.00 0.00 0.50\nEr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75", + "slices": "Er Er Zn Zn Ga Ga 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o o 0 1 o o + 1 5 - - - 1 5 - o - 1 5 o o - 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o o o 2 5 - o o 2 5 o + o 2 5 o o o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nCu (2a) [Al][Cu]12([Al])[Al][Cu]342([Al]1)[Al][Cu]4([Al]3)([Al])[Al]\nAl (4h) [Al][Al]123[Cu@]45[Cu@@]63[Al][Cu@@]2([Cu@@]1([Al]5)[Al][Al]4)[Al][Al]6", + "composition": "Al4Cu2", + "cif_symmetrized": "data_Al2Cu\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.08\n_cell_length_b 6.08\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Al2Cu\n_chemical_formula_sum 'Al8 Cu4'\n_cell_volume 178.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.16 0.34 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Al2Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 76.17\n_cell_angle_beta 60.73\n_cell_angle_gamma 60.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Cu\n_chemical_formula_sum 'Al4 Cu2'\n_cell_volume 89.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.16 0.5 0.18 1.0\n Al Al1 1 0.34 0.82 0.5 1.0\n Al Al2 1 0.66 0.18 0.5 1.0\n Al Al3 1 0.84 0.5 0.82 1.0\n Cu Cu4 1 0.25 0.0 0.0 1.0\n Cu Cu5 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Al\nAl 1 3.1\nAl 2 2.7 1 64\nAl 2 3.1 3 64 1 -180\nCu 1 2.6 3 98 2 178\nCu 5 2.4 1 62 3 -35", + "mbid": "mb-log-kvrh-08613", + "atom_sequences": "Al Al Al Al Cu Cu", + "atom_sequences_plusplus": "Al Al Al Al Cu Cu 4.82 4.93 4.93 76 60 60", + "crystal_text_llm": "4.8 4.9 4.9\n76 60 60\nAl\n0.16 0.50 0.18\nAl\n0.34 0.82 0.50\nAl\n0.66 0.18 0.50\nAl\n0.84 0.50 0.82\nCu\n0.25 0.00 0.00\nCu\n0.75 0.00 0.00", + "slices": "Al Al Al Al Cu Cu 0 4 o o o 0 4 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - o o 0 2 - + o 0 2 o o - 0 2 o o o 0 5 - + o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 - + o 1 3 o o - 1 3 o o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 - + + 1 5 o + o 1 4 o + o 1 4 o + + 2 4 o o + 2 4 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nTb (1a)", + "composition": "B6Tb", + "cif_symmetrized": "data_TbB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbB6\n_chemical_formula_sum 'Tb1 B6'\n_cell_volume 68.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_TbB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbB6\n_chemical_formula_sum 'Tb1 B6'\n_cell_volume 68.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", + "zmatrix": "Tb\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.7 3 45 1 -135\nB 3 1.7 2 45 4 180\nB 5 1.7 2 60 3 -55\nB 4 1.7 2 60 3 -55", + "mbid": "mb-log-kvrh-08614", + "atom_sequences": "Tb B B B B B B", + "atom_sequences_plusplus": "Tb B B B B B B 4.1 4.1 4.1 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTb\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", + "slices": "Tb B B B B B B 0 6 - - - 0 6 - - o 0 6 o - - 0 6 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 3 4 o o + 4 5 o o o 4 6 o o o 5 6 o - o " + }, + { + "local_env": "P6_3/mmc\nMg (2a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]\nMg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]", + "composition": "Mg4", + "cif_symmetrized": "data_Mg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 10.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 91.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n Mg Mg1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 10.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg\n_chemical_formula_sum Mg4\n_cell_volume 91.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.33 0.67 0.25 1.0\n Mg Mg2 1 0.0 0.0 0.5 1.0\n Mg Mg3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 2 3.2 1 109\nMg 3 3.2 2 119 1 145", + "mbid": "mb-log-kvrh-08615", + "atom_sequences": "Mg Mg Mg Mg", + "atom_sequences_plusplus": "Mg Mg Mg Mg 3.2 3.2 10.32 90 90 120", + "crystal_text_llm": "3.2 3.2 10.3\n90 90 120\nMg\n0.00 0.00 0.00\nMg\n0.33 0.67 0.25\nMg\n0.00 0.00 0.50\nMg\n0.67 0.33 0.75", + "slices": "Mg Mg Mg Mg 0 1 - - o 0 1 o - o 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "I4/mmm\nFe (1a) [Ni@@]123[Ni@]45[Ni]672[Ni@@]28[Ni]9%105[Ni@@]54[Ni@@]41[Ni]1%113[Ni@@]62[Ni]23%11[Ni]654[Fe]7912[Ni]8%1036\nNi (1b) [Ni@@]123[Ni@]45[Fe]672[Ni@]28[Fe]9%105[Ni@]54[Ni@]41[Fe]1%113[Ni@]62[Ni]23%11[Fe]654[Ni]7912[Ni]8%1036\nNi (2d) [Ni]1234[Ni@@]56[Fe@@]71[Ni@@]18[Fe@]95[Ni]5%106[Fe]6%113[Ni@]32[Ni]271[Ni]1456[Ni]4%10%11[Fe@@]32[Ni]8914", + "composition": "FeNi3", + "cif_symmetrized": "data_FeNi3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural FeNi3\n_chemical_formula_sum 'Fe2 Ni6'\n_cell_volume 88.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ni Ni2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_FeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 4.33\n_cell_angle_alpha 114.07\n_cell_angle_beta 114.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNi3\n_chemical_formula_sum 'Fe1 Ni3'\n_cell_volume 44.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n Ni Ni3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Fe\nNi 1 2.5\nNi 2 2.5 1 60\nNi 3 2.5 2 60 1 71", + "mbid": "mb-log-kvrh-08620", + "atom_sequences": "Fe Ni Ni Ni", + "atom_sequences_plusplus": "Fe Ni Ni Ni 3.53 3.53 4.33 114 114 90", + "crystal_text_llm": "3.5 3.5 4.3\n114 114 90\nFe\n0.00 0.00 0.00\nNi\n0.50 0.50 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50", + "slices": "Fe Ni Ni Ni 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o - - 1 2 o o - 1 2 o o o 1 2 + o o 1 3 - o - 1 3 o o - 1 3 o o o 1 3 o + o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P2_12_12_1\nO (4a) O=[Si]\nO (4a) O=[Si]\nBa (4a) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nSi (4a) [O][Si]([O])([O])[O]\nO (4a) [Si]O[Si]", + "composition": "Ba4O12Si4", + "cif_symmetrized": "data_BaSiO3\n_symmetry_space_group_name_H-M P2_12_12_1\n_cell_length_a 4.64\n_cell_length_b 5.69\n_cell_length_c 12.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 19\n_chemical_formula_structural BaSiO3\n_chemical_formula_sum 'Ba4 Si4 O12'\n_cell_volume 335.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.23 0.68 0.14 1.0\n Si Si1 4 0.18 0.3 0.93 1.0\n O O2 4 0.17 0.78 0.54 1.0\n O O3 4 0.24 0.58 0.91 1.0\n O O4 4 0.25 0.12 0.83 1.0\n", + "cif_p1": "data_BaSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 5.69\n_cell_length_c 12.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSiO3\n_chemical_formula_sum 'Ba4 Si4 O12'\n_cell_volume 335.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba16 1 0.73 0.82 0.86 1.0\n Ba Ba17 1 0.23 0.68 0.14 1.0\n Ba Ba18 1 0.27 0.32 0.64 1.0\n Ba Ba19 1 0.77 0.18 0.36 1.0\n Si Si12 1 0.18 0.3 0.93 1.0\n Si Si13 1 0.68 0.2 0.07 1.0\n Si Si14 1 0.82 0.8 0.57 1.0\n Si Si15 1 0.32 0.7 0.43 1.0\n O O0 1 0.24 0.58 0.91 1.0\n O O1 1 0.74 0.92 0.09 1.0\n O O2 1 0.76 0.08 0.59 1.0\n O O3 1 0.26 0.42 0.41 1.0\n O O4 1 0.25 0.12 0.83 1.0\n O O5 1 0.75 0.38 0.17 1.0\n O O6 1 0.75 0.62 0.67 1.0\n O O7 1 0.25 0.88 0.33 1.0\n O O8 1 0.67 0.72 0.46 1.0\n O O9 1 0.17 0.78 0.54 1.0\n O O10 1 0.33 0.22 0.04 1.0\n O O11 1 0.83 0.28 0.96 1.0\n", + "zmatrix": "Ba\nBa 1 9.4\nBa 1 4.5 2 41\nBa 3 4.4 2 44 1 -97\nSi 3 3.6 1 57 4 151\nSi 2 3.6 4 50 3 -158\nSi 1 3.6 3 56 4 27\nSi 7 3.0 3 59 2 15\nO 5 1.6 1 31 3 -98\nO 2 2.8 6 80 8 95\nO 3 2.7 4 44 7 -95\nO 8 1.6 4 45 3 -64\nO 5 1.6 3 42 9 -162\nO 6 1.6 4 42 2 48\nO 7 1.6 1 42 3 -31\nO 8 1.6 2 42 12 -162\nO 7 1.7 8 26 12 76\nO 8 1.7 17 100 12 114\nO 6 1.7 14 108 2 -18\nO 5 3.0 13 82 9 -79", + "mbid": "mb-log-kvrh-08642", + "atom_sequences": "Ba Ba Ba Ba Si Si Si Si O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Si Si Si Si O O O O O O O O O O O O 4.64 5.69 12.71 90 90 90", + "crystal_text_llm": "4.6 5.7 12.7\n90 90 90\nBa\n0.73 0.82 0.86\nBa\n0.23 0.68 0.14\nBa\n0.27 0.32 0.64\nBa\n0.77 0.18 0.36\nSi\n0.18 0.30 0.93\nSi\n0.68 0.20 0.07\nSi\n0.82 0.80 0.57\nSi\n0.32 0.70 0.43\nO\n0.24 0.58 0.91\nO\n0.74 0.92 0.09\nO\n0.76 0.08 0.59\nO\n0.26 0.42 0.41\nO\n0.25 0.12 0.83\nO\n0.75 0.38 0.17\nO\n0.75 0.62 0.67\nO\n0.25 0.88 0.33\nO\n0.67 0.72 0.46\nO\n0.17 0.78 0.54\nO\n0.33 0.22 0.04\nO\n0.83 0.28 0.96", + "slices": "Ba Ba Ba Ba Si Si Si Si O O O O O O O O O O O O 0 8 o o o 0 8 + o o 0 12 o + o 0 12 + + o 0 14 o o o 0 19 o o o 0 19 o + o 0 9 o o + 1 13 - o o 1 13 o o o 1 9 - o o 1 9 o o o 1 18 o o o 1 18 o + o 1 8 o o - 1 15 o o o 2 17 o - o 2 17 o o o 2 10 - o o 2 10 o o o 2 12 o o o 2 11 o o o 2 14 - o o 2 14 o o o 3 15 o - o 3 15 + - o 3 10 o o o 3 16 o - o 3 16 o o o 3 13 o o o 3 11 o o o 3 11 + o o 4 19 - o o 4 12 o o o 4 18 o o + 4 8 o o o 5 18 o o o 5 9 o - o 5 19 o o - 5 13 o o o 6 16 o o o 6 14 o o o 6 10 o + o 6 17 + o o 7 11 o o o 7 15 o o o 7 17 o o o 7 16 o o o " + }, + { + "local_env": "P4/mmm\nRh (2a) [Rh]12345[V]678[V]9%104[Rh@]48[V]8%111[V]124[V@]24[V]%1238[Rh@]7%11[V]356[Rh@]4%12[V@]%103[Rh@@]912\nV (2d) [Rh@@]123[V@]45[Rh]673[V]389%10[Rh]%11%122[V@@]21[Rh]143[Rh]358[V@@]47[Rh]6%10%12[V@]5%11[Rh]921[Rh@]345", + "composition": "Rh2V2", + "cif_symmetrized": "data_VRh\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.74\n_cell_length_b 2.74\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural VRh\n_chemical_formula_sum 'V1 Rh1'\n_cell_volume 27.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_VRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh\n_chemical_formula_sum 'V2 Rh2'\n_cell_volume 55.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.0 1.0\n V V1 1 0.5 0.0 0.5 1.0\n Rh Rh2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "V\nV 1 2.7\nRh 1 2.7 2 59\nRh 1 2.7 2 59 3 -74", + "mbid": "mb-log-kvrh-08644", + "atom_sequences": "V V Rh Rh", + "atom_sequences_plusplus": "V V Rh Rh 3.66 3.88 3.88 90 90 90", + "crystal_text_llm": "3.7 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.00\nV\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Rh V 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P4mm\nBr (1a) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br]\nYb (1a) [O][Yb]([O])([O])([O])([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O]\nBi (1b) [O][Bi]([O])[O].[O]\nO (2c) O1[Yb]2O[Bi]3O[Yb]1O[Bi](O2)O3\nO (2c) O1[Yb]2O[Bi]3O[Yb]1O[Bi](O2)O3", + "composition": "Bi2BrO4Yb", + "cif_symmetrized": "data_YbBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural YbBi2BrO4\n_chemical_formula_sum 'Yb1 Bi2 Br1 O4'\n_cell_volume 143.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.26 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_YbBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbBi2BrO4\n_chemical_formula_sum 'Yb1 Bi2 Br1 O4'\n_cell_volume 143.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb5 1 0.0 0.0 0.0 1.0\n Bi Bi0 1 0.5 0.5 0.74 1.0\n Bi Bi2 1 0.5 0.5 0.26 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O1 1 0.0 0.5 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O4 1 0.5 0.0 0.15 1.0\n O O6 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Yb\nBi 1 7.4\nBi 1 3.7 2 27\nBr 3 3.6 2 51 1 0\nO 3 2.2 1 39 4 -84\nO 2 2.2 4 79 3 -140\nO 3 2.2 1 39 5 169\nO 2 2.2 6 77 4 81", + "mbid": "mb-log-kvrh-08645", + "atom_sequences": "Yb Bi Bi Br O O O O", + "atom_sequences_plusplus": "Yb Bi Bi Br O O O O 3.92 3.92 9.35 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nYb\n0.00 0.00 0.00\nBi\n0.50 0.50 0.74\nBi\n0.50 0.50 0.26\nBr\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.85\nO\n0.50 0.00 0.15\nO\n0.00 0.50 0.85", + "slices": "Yb Bi Bi Br O O O O 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 7 o - - 0 7 o o - 0 4 o - o 0 4 o o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 7 o - o 3 7 o o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o 5 7 + - o 5 7 + o o " + }, + { + "local_env": "Pm-3m\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nLi (1b) [Li]F.[F].[F].[F].[F].[F]\nF (3c) [Li]F.[Li]", + "composition": "BaF3Li", + "cif_symmetrized": "data_BaLiF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaLiF3\n_chemical_formula_sum 'Ba1 Li1 F3'\n_cell_volume 66.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaLiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiF3\n_chemical_formula_sum 'Ba1 Li1 F3'\n_cell_volume 66.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Li Li0 1 0.5 0.5 0.5 1.0\n F F1 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n F F3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ba\nLi 1 3.5\nF 2 2.0 1 55\nF 2 2.0 1 55 3 -120\nF 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-08649", + "atom_sequences": "Ba Li F F F", + "atom_sequences_plusplus": "Ba Li F F F 4.05 4.05 4.05 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.50 0.00\nF\n0.50 0.00 0.50", + "slices": "Ba Li F F F 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pmma\nNi (2e) [Ti]12345[Ti]6789[Ni@@]%104[Ti]4%11%121[Ni@]13[Ti@@]32[Ti@@]28[Ni@@]89[Ti]97%10%11[Ni]7564[Ti]413[Ni@@]%129[Ti]2874\nTi (2f) [Ni@@]123[Ni@@]45[Ti@@]61[Ni]178[Ti@]95[Ni]5%10%11[Ti@@]24[Ni]245[Ti@@]53[Ni]361[Ni]125[Ni]79%10[Ti]8%11431", + "composition": "Ni2Ti2", + "cif_symmetrized": "data_TiNi\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.25\n_cell_length_b 2.74\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti2 Ni2'\n_cell_volume 53.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.25 0.5 0.28 1.0\n Ni Ni1 2 0.25 0.0 0.81 1.0\n", + "cif_p1": "data_TiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 4.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti2 Ni2'\n_cell_volume 53.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.25 0.28 1.0\n Ti Ti1 1 0.5 0.75 0.72 1.0\n Ni Ni2 1 1.0 0.25 0.81 1.0\n Ni Ni3 1 0.0 0.75 0.19 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nNi 2 2.6 1 61\nNi 1 2.6 2 61 3 180", + "mbid": "mb-log-kvrh-08665", + "atom_sequences": "Ti Ti Ni Ni", + "atom_sequences_plusplus": "Ti Ti Ni Ni 2.74 4.25 4.58 90 90 90", + "crystal_text_llm": "2.7 4.3 4.6\n90 90 90\nTi\n0.50 0.25 0.28\nTi\n0.50 0.75 0.72\nNi\n1.00 0.25 0.81\nNi\n0.00 0.75 0.19", + "slices": "Ti Ti Ni Ni 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o o 0 1 o - o 0 0 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 1 + o o 2 2 + o o 2 3 + - + 2 3 + o + 3 3 + o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni].[Ni].[Ag]", + "composition": "AgNiO2", + "cif_symmetrized": "data_NiAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 18.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NiAgO2\n_chemical_formula_sum 'Ni3 Ag3 O6'\n_cell_volume 143.49\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_NiAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 6.4\n_cell_angle_alpha 27.08\n_cell_angle_beta 27.08\n_cell_angle_gamma 27.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAgO2\n_chemical_formula_sum 'Ni1 Ag1 O2'\n_cell_volume 47.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni2 1 0.5 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Ni\nAg 1 9.2\nO 1 7.2 2 180\nO 2 2.1 1 0 3 16", + "mbid": "mb-log-kvrh-08671", + "atom_sequences": "Ni Ag O O", + "atom_sequences_plusplus": "Ni Ag O O 6.4 6.4 6.4 27 27 27", + "crystal_text_llm": "6.4 6.4 6.4\n27 27 27\nNi\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Ni Ag O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nPd (1a) [Mn]1234[Mn]567[Mn]891[Pd]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nN (1b) [N@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@]812\nMn (3c) [N][Mn][N]", + "composition": "Mn3NPd", + "cif_symmetrized": "data_Mn3PdN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3PdN\n_chemical_formula_sum 'Mn3 Pd1 N1'\n_cell_volume 61.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3PdN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3PdN\n_chemical_formula_sum 'Mn3 Pd1 N1'\n_cell_volume 61.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nMn 2 2.8 1 60\nPd 2 2.8 1 60 3 71\nN 1 2.0 2 45 3 55", + "mbid": "mb-log-kvrh-08675", + "atom_sequences": "Mn Mn Mn Pd N", + "atom_sequences_plusplus": "Mn Mn Mn Pd N 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Pd N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P-42_1m\nMg (2a) [O][Mg][O].[O].[O]\nO (2c) [Si]O[Si]\nO (4e) O=[Si]\nCa (4e) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nSi (4e) [O][Si]([O])([O])[O]\nO (8f) [Mg]O[Si]", + "composition": "Ca4Mg2O14Si4", + "cif_symmetrized": "data_Ca2MgSi2O7\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 7.91\n_cell_length_b 7.91\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural Ca2MgSi2O7\n_chemical_formula_sum 'Ca4 Mg2 Si4 O14'\n_cell_volume 315.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.17 0.67 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Si Si2 4 0.14 0.36 0.07 1.0\n O O3 8 0.08 0.18 0.22 1.0\n O O4 4 0.14 0.36 0.75 1.0\n O O5 2 0.0 0.5 0.19 1.0\n", + "cif_p1": "data_Ca2MgSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 7.91\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2MgSi2O7\n_chemical_formula_sum 'Ca4 Mg2 Si4 O14'\n_cell_volume 315.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca20 1 0.5 0.17 0.67 1.0\n Ca Ca21 1 0.5 0.33 0.17 1.0\n Ca Ca22 1 0.5 0.67 0.83 1.0\n Ca Ca23 1 0.5 0.83 0.33 1.0\n Mg Mg14 1 0.0 0.0 0.0 1.0\n Mg Mg15 1 0.0 0.5 0.5 1.0\n Si Si16 1 0.07 0.64 0.14 1.0\n Si Si17 1 0.93 0.14 0.36 1.0\n Si Si18 1 0.07 0.36 0.86 1.0\n Si Si19 1 0.93 0.86 0.64 1.0\n O O0 1 0.78 0.68 0.58 1.0\n O O1 1 0.78 0.32 0.42 1.0\n O O2 1 0.22 0.42 0.68 1.0\n O O3 1 0.22 0.58 0.32 1.0\n O O4 1 0.78 0.92 0.82 1.0\n O O5 1 0.22 0.82 0.08 1.0\n O O6 1 0.22 0.18 0.92 1.0\n O O7 1 0.78 0.08 0.18 1.0\n O O8 1 0.25 0.86 0.64 1.0\n O O9 1 0.75 0.64 0.14 1.0\n O O10 1 0.81 0.0 0.5 1.0\n O O11 1 0.19 0.5 0.0 1.0\n O O12 1 0.25 0.14 0.36 1.0\n O O13 1 0.75 0.36 0.86 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 1 4.2 2 90\nCa 3 4.2 2 45 1 -179\nMg 2 3.9 1 97 4 -138\nMg 4 3.9 1 41 3 -91\nSi 4 3.0 6 51 2 65\nSi 2 3.0 1 52 5 -107\nSi 1 3.0 6 51 3 65\nSi 3 3.0 4 52 6 165\nO 10 1.6 3 53 4 -51\nO 8 1.6 2 53 1 -51\nO 9 1.6 6 34 1 36\nO 7 1.6 6 34 4 36\nO 10 1.6 3 53 11 174\nO 7 1.6 4 53 14 -174\nO 9 1.6 1 53 13 -174\nO 8 1.6 2 53 12 174\nO 3 2.5 4 40 11 162\nO 4 2.5 2 40 14 -162\nO 8 1.7 1 47 12 177\nO 7 1.7 2 47 16 88\nO 2 2.5 1 40 12 162\nO 1 2.5 3 40 13 -162", + "mbid": "mb-log-kvrh-08682", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O O O 5.05 7.91 7.91 90 90 90", + "crystal_text_llm": "5.1 7.9 7.9\n90 90 90\nCa\n0.50 0.17 0.67\nCa\n0.50 0.33 0.17\nCa\n0.50 0.67 0.83\nCa\n0.50 0.83 0.33\nMg\n0.00 0.00 0.00\nMg\n0.00 0.50 0.50\nSi\n0.07 0.64 0.14\nSi\n0.93 0.14 0.36\nSi\n0.07 0.36 0.86\nSi\n0.93 0.86 0.64\nO\n0.78 0.68 0.58\nO\n0.78 0.32 0.42\nO\n0.22 0.42 0.68\nO\n0.22 0.58 0.32\nO\n0.78 0.92 0.82\nO\n0.22 0.82 0.08\nO\n0.22 0.18 0.92\nO\n0.78 0.08 0.18\nO\n0.25 0.86 0.64\nO\n0.75 0.64 0.14\nO\n0.81 0.00 0.50\nO\n0.19 0.50 0.00\nO\n0.25 0.14 0.36\nO\n0.75 0.36 0.86", + "slices": "Ca Ca Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O O O 0 22 o o o 0 18 o - o 0 16 o o o 0 12 o o o 0 20 o o o 0 14 o - o 0 11 o o o 0 23 o o o 1 16 o o - 1 22 o o o 1 21 o o o 1 13 o o o 1 17 o o o 1 11 o o o 1 19 o o o 1 23 o o - 2 12 o o o 2 21 o o + 2 18 o o o 2 15 o o + 2 19 o o + 2 23 o o o 2 14 o o o 2 10 o o o 3 15 o o o 3 13 o o o 3 22 o + o 3 18 o o o 3 19 o o o 3 10 o o o 3 17 o + o 3 20 o + o 4 14 - - - 4 17 - o o 4 15 o - o 4 16 o o - 5 11 - o o 5 10 - o o 5 12 o o o 5 13 o o o 6 19 - o o 6 21 o o o 6 13 o o o 6 15 o o o 7 17 o o o 7 20 o o o 7 11 o o o 7 22 + o o 8 23 - o o 8 16 o o o 8 12 o o o 8 21 o o + 9 10 o o o 9 20 o + o 9 14 o o o 9 18 + o o " + }, + { + "local_env": "Cmcm\nW (2c) [N][W]([N])([N])[N]\nY (2c) [N][Y]([N])([N])([N])([N])[N].[N]\nN (2c) [Y]N([W])[W]\nN (4f) [Y][N]([W])([Y])[Y]", + "composition": "N6W2Y2", + "cif_symmetrized": "data_YWN3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.46\n_cell_length_b 13.25\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YWN3\n_chemical_formula_sum 'Y4 W4 N12'\n_cell_volume 278.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.31 0.25 1.0\n W W1 4 0.0 0.07 0.25 1.0\n N N2 8 0.0 0.16 0.02 1.0\n N N3 4 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_YWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 6.07\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 75.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YWN3\n_chemical_formula_sum 'Y2 W2 N6'\n_cell_volume 139.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.31 0.25 0.37 1.0\n Y Y1 1 0.69 0.75 0.63 1.0\n W W2 1 0.93 0.75 0.14 1.0\n W W3 1 0.07 0.25 0.86 1.0\n N N4 1 0.84 0.98 0.32 1.0\n N N5 1 0.16 0.48 0.68 1.0\n N N6 1 0.5 0.75 0.01 1.0\n N N7 1 0.16 0.02 0.68 1.0\n N N8 1 0.84 0.52 0.32 1.0\n N N9 1 0.5 0.25 0.99 1.0\n", + "zmatrix": "Y\nY 1 3.9\nW 2 3.2 1 64\nW 1 3.2 2 64 3 -180\nN 3 1.8 2 50 1 150\nN 4 1.8 2 30 1 -49\nN 3 1.9 5 107 1 82\nN 4 1.8 1 50 6 180\nN 3 1.8 1 30 2 49\nN 4 1.9 6 107 8 112", + "mbid": "mb-log-kvrh-08683", + "atom_sequences": "Y Y W W N N N N N N", + "atom_sequences_plusplus": "Y Y W W N N N N N N 3.46 6.07 6.85 90 75 90", + "crystal_text_llm": "3.5 6.1 6.8\n90 75 90\nY\n0.31 0.25 0.37\nY\n0.69 0.75 0.63\nW\n0.93 0.75 0.14\nW\n0.07 0.25 0.86\nN\n0.84 0.98 0.32\nN\n0.16 0.48 0.68\nN\n0.50 0.75 0.01\nN\n0.16 0.02 0.68\nN\n0.84 0.52 0.32\nN\n0.50 0.25 0.99", + "slices": "Y Y W W N N N N N N 0 4 - - o 0 4 o - o 0 7 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 9 o o - 1 5 o o o 1 5 + o o 1 7 o + o 1 7 + + o 1 6 o o + 1 8 o o o 1 4 o o o 2 8 o o o 2 6 o o o 2 6 + o o 2 4 o o o 3 9 - o o 3 9 o o o 3 7 o o o 3 5 o o o " + }, + { + "local_env": "Pca2_1\nO (4a) [O][Zr](O[Zr](O[Zr](=O)[O])([O])[O])[O]\nZr (4a) [O][Zr]([O])([O])([O])([O])[O].[O]\nO (4a) [O][Zr]1O[Zr]2O[Zr@@]3(O[Zr@](O1)(O2)O3)[O]", + "composition": "O8Zr4", + "cif_symmetrized": "data_ZrO2\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 5.35\n_cell_length_b 5.13\n_cell_length_c 5.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 141.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.03 0.73 0.75 1.0\n O O1 4 0.14 0.93 0.11 1.0\n O O2 4 0.23 0.46 0.5 1.0\n", + "cif_p1": "data_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.16\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 141.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.73 0.75 0.03 1.0\n Zr Zr1 1 0.27 0.75 0.53 1.0\n Zr Zr2 1 0.27 0.25 0.97 1.0\n Zr Zr3 1 0.73 0.25 0.47 1.0\n O O4 1 0.46 0.5 0.23 1.0\n O O5 1 0.93 0.61 0.36 1.0\n O O6 1 0.07 0.61 0.86 1.0\n O O7 1 0.54 0.5 0.73 1.0\n O O8 1 0.93 0.11 0.14 1.0\n O O9 1 0.54 0.0 0.77 1.0\n O O10 1 0.07 0.11 0.64 1.0\n O O11 1 0.46 0.0 0.27 1.0\n", + "zmatrix": "Zr\nZr 1 3.6\nZr 2 3.5 1 120\nZr 1 3.5 2 60 3 0\nO 1 2.2 2 37 4 46\nO 4 2.2 1 37 5 -144\nO 3 2.2 2 37 5 -155\nO 4 2.2 2 35 3 -42\nO 4 2.2 6 82 5 94\nO 3 2.2 4 37 8 -158\nO 3 2.2 10 73 7 61\nO 4 2.2 9 73 5 70", + "mbid": "mb-log-kvrh-08685", + "atom_sequences": "Zr Zr Zr Zr O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Zr Zr O O O O O O O O 5.13 5.16 5.35 90 90 90", + "crystal_text_llm": "5.1 5.2 5.3\n90 90 90\nZr\n0.73 0.75 0.03\nZr\n0.27 0.75 0.53\nZr\n0.27 0.25 0.97\nZr\n0.73 0.25 0.47\nO\n0.46 0.50 0.23\nO\n0.93 0.61 0.36\nO\n0.07 0.61 0.86\nO\n0.54 0.50 0.73\nO\n0.93 0.11 0.14\nO\n0.54 0.00 0.77\nO\n0.07 0.11 0.64\nO\n0.46 0.00 0.27", + "slices": "Zr Zr Zr Zr O O O O O O O O 0 7 o o - 0 4 o o o 0 9 o + - 0 11 o + o 0 6 + o - 0 5 o o o 0 8 o + o 1 5 - o o 1 6 o o o 1 10 o + o 1 4 o o o 1 7 o o o 1 11 o + o 1 9 o + o 2 10 o o o 2 8 - o + 2 6 o o o 2 9 o o o 2 11 o o + 2 7 o o o 2 4 o o + 3 11 o o o 3 9 o o o 3 4 o o o 3 7 o o o 3 8 o o o 3 10 + o o 3 5 o o o 4 11 o o o 4 11 o + o 4 7 o o - 4 7 o o o 4 5 o o o 6 7 o o o 7 9 o o o 7 9 o + o 8 11 o o o 9 11 o o o 9 11 o o + 9 10 o o o " + }, + { + "local_env": "Pm-3m\nTi (1a) [Al]1234[Al]567[Al]891[Ti]1%1045[Al]45%11[Al@@]%122[Al@]23[Al@@]37[Al@]76[Al@]8([Al@@]94%12)[Al]%10%117[Al]1523\nAl (3c) [Al]1234[Ti@@]56[Al]782[Al]29%104[Ti]4%113[Al@@]31[Ti@@]1%12[Al]793[Ti]38%10[Al]762[Al@]54[Al@]%111[Al@]%1237", + "composition": "Al3Ti", + "cif_symmetrized": "data_TiAl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiAl3\n_chemical_formula_sum 'Ti1 Al3'\n_cell_volume 62.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl3\n_chemical_formula_sum 'Ti1 Al3'\n_cell_volume 62.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nAl 1 2.8\nAl 1 2.8 2 60\nAl 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-08697", + "atom_sequences": "Ti Al Al Al", + "atom_sequences_plusplus": "Ti Al Al Al 3.98 3.98 3.98 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50\nAl\n0.00 0.50 0.50", + "slices": "Ti Al Al Al 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/c\nCa (2e) [C][Ca][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", + "composition": "C4Ca2", + "cif_symmetrized": "data_CaC2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 6.63\n_cell_length_b 4.16\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural CaC2\n_chemical_formula_sum 'Ca4 C8'\n_cell_volume 196.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.18 0.25 1.0\n C C1 8 0.22 0.36 0.94 1.0\n", + "cif_p1": "data_CaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.45\n_cell_angle_alpha 75.41\n_cell_angle_beta 75.41\n_cell_angle_gamma 64.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaC2\n_chemical_formula_sum 'Ca2 C4'\n_cell_volume 98.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.82 0.18 0.25 1.0\n Ca Ca5 1 0.18 0.82 0.75 1.0\n C C0 1 0.14 0.42 0.44 1.0\n C C1 1 0.58 0.86 0.06 1.0\n C C2 1 0.42 0.14 0.94 1.0\n C C3 1 0.86 0.58 0.56 1.0\n", + "zmatrix": "Ca\nCa 1 4.6\nC 1 2.6 2 42\nC 1 2.6 3 83 2 -87\nC 2 2.6 3 85 1 -84\nC 2 2.6 1 42 5 87", + "mbid": "mb-log-kvrh-08699", + "atom_sequences": "Ca Ca C C C C", + "atom_sequences_plusplus": "Ca Ca C C C C 3.91 3.91 7.45 75 75 64", + "crystal_text_llm": "3.9 3.9 7.5\n75 75 64\nCa\n0.82 0.18 0.25\nCa\n0.18 0.82 0.75\nC\n0.14 0.42 0.44\nC\n0.58 0.86 0.06\nC\n0.42 0.14 0.94\nC\n0.86 0.58 0.56", + "slices": "Ca Ca C C C C 0 4 o o - 0 4 + o - 0 3 o - o 0 3 + - o 0 3 o o o 0 5 o - o 0 5 o o o 0 2 o o o 0 2 + - o 0 2 + o o 1 2 o o o 1 2 o + o 1 5 - o o 1 5 - + o 1 5 o o o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 3 o o + 2 5 - o o 3 4 o + - " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Zr]1[Zr]2[Zr]3[N]42[Zr]1[Zr]4[Zr]3\nAl (2d) [Al]1[Zr]234[Al][Zr]561[Al]1784[Zr]492[Zr]231[Al][Zr]57([Zr]68([Al]4)[Al]9)[Al]2\nZr (4f) [N][Zr]([Al])([Al])([Al])([N])[N]", + "composition": "Al2N2Zr4", + "cif_symmetrized": "data_Zr2AlN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 14.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zr2AlN\n_chemical_formula_sum 'Zr4 Al2 N2'\n_cell_volume 132.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.09 1.0\n Al Al1 2 0.33 0.67 0.75 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 14.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2AlN\n_chemical_formula_sum 'Zr4 Al2 N2'\n_cell_volume 132.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.09 1.0\n Zr Zr5 1 0.67 0.33 0.59 1.0\n Zr Zr6 1 0.67 0.33 0.91 1.0\n Zr Zr7 1 0.33 0.67 0.41 1.0\n Al Al2 1 0.33 0.67 0.75 1.0\n Al Al3 1 0.67 0.33 0.25 1.0\n N N0 1 0.0 0.0 0.0 1.0\n N N1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 7.5\nZr 2 4.6 1 165\nZr 2 3.2 1 22 3 0\nAl 2 3.0 3 39 4 0\nAl 1 3.0 4 39 2 0\nN 1 2.3 6 100 4 -133\nN 4 2.3 2 46 5 -90", + "mbid": "mb-log-kvrh-08702", + "atom_sequences": "Zr Zr Zr Zr Al Al N N", + "atom_sequences_plusplus": "Zr Zr Zr Zr Al Al N N 3.26 3.26 14.43 90 90 120", + "crystal_text_llm": "3.3 3.3 14.4\n90 90 120\nZr\n0.33 0.67 0.09\nZr\n0.67 0.33 0.59\nZr\n0.67 0.33 0.91\nZr\n0.33 0.67 0.41\nAl\n0.33 0.67 0.75\nAl\n0.67 0.33 0.25\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Zr Al Al N N 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o o o 1 7 + o o 1 7 + + o 1 4 + o o 1 4 o o o 1 4 o - o 2 6 o o + 2 6 + o + 2 6 + + + 2 4 + o o 2 4 o o o 2 4 o - o 3 7 o + o 3 7 o o o 3 7 + + o 3 5 o o o 3 5 o + o 3 5 - o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Cmcm\nNa (2c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (4d) [O][Nb]([O])([O])([O])([O])[O]\nO (4e) [Na][Nb]O[Nb][Na]\nO (4f) [Na][Nb]O[Nb][Na].[Na]\nO (4g) [Nb]O[Nb]([Na])[Na]", + "composition": "Na4Nb4O12", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.85\n_cell_length_b 7.93\n_cell_length_c 7.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na8 Nb8 O24'\n_cell_volume 494.87\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.75 1.0\n Na Na1 4 0.0 0.49 0.25 1.0\n Nb Nb2 8 0.25 0.25 0.0 1.0\n O O3 8 0.0 0.29 0.54 1.0\n O O4 8 0.21 0.0 0.0 1.0\n O O5 8 0.21 0.26 0.25 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 7.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 247.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.49 0.51 0.25 1.0\n Na Na13 1 0.51 0.49 0.75 1.0\n Na Na14 1 1.0 0.0 0.25 1.0\n Na Na15 1 0.0 1.0 0.75 1.0\n Nb Nb16 1 0.0 0.5 0.5 1.0\n Nb Nb17 1 0.0 0.5 0.0 1.0\n Nb Nb18 1 0.5 0.0 0.5 1.0\n Nb Nb19 1 0.5 0.0 0.0 1.0\n O O0 1 0.95 0.47 0.75 1.0\n O O1 1 0.05 0.53 0.25 1.0\n O O2 1 0.47 0.95 0.25 1.0\n O O3 1 0.53 0.05 0.75 1.0\n O O4 1 0.29 0.71 0.54 1.0\n O O5 1 0.71 0.29 0.04 1.0\n O O6 1 0.71 0.29 0.46 1.0\n O O7 1 0.29 0.71 0.96 1.0\n O O8 1 0.21 0.21 0.0 1.0\n O O9 1 0.79 0.79 0.5 1.0\n O O10 1 0.79 0.79 0.0 1.0\n O O11 1 0.21 0.21 0.5 1.0\n", + "zmatrix": "Na\nNa 1 4.0\nNa 1 4.0 2 88\nNa 2 4.0 1 88 3 -180\nNb 1 3.4 4 36 2 89\nNb 1 3.4 5 72 3 120\nNb 2 3.4 3 36 1 89\nNb 3 3.4 1 55 6 0\nO 2 2.5 7 88 3 -32\nO 5 2.0 6 9 1 35\nO 1 2.5 10 84 5 -96\nO 7 2.0 2 47 9 82\nO 5 2.0 2 43 1 -59\nO 8 2.0 1 43 3 -60\nO 7 2.0 1 43 2 -59\nO 2 2.4 4 44 13 180\nO 6 2.0 8 10 10 -99\nO 9 2.8 11 13 15 140\nO 11 2.8 14 41 1 170\nO 5 2.0 7 10 10 99", + "mbid": "mb-log-kvrh-08713", + "atom_sequences": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 5.58 5.58 7.94 90 90 90", + "crystal_text_llm": "5.6 5.6 7.9\n90 90 90\nNa\n0.49 0.51 0.25\nNa\n0.51 0.49 0.75\nNa\n1.00 0.00 0.25\nNa\n0.00 1.00 0.75\nNb\n0.00 0.50 0.50\nNb\n0.00 0.50 0.00\nNb\n0.50 0.00 0.50\nNb\n0.50 0.00 0.00\nO\n0.95 0.47 0.75\nO\n0.05 0.53 0.25\nO\n0.47 0.95 0.25\nO\n0.53 0.05 0.75\nO\n0.29 0.71 0.54\nO\n0.71 0.29 0.04\nO\n0.71 0.29 0.46\nO\n0.29 0.71 0.96\nO\n0.21 0.21 0.00\nO\n0.79 0.79 0.50\nO\n0.79 0.79 0.00\nO\n0.21 0.21 0.50", + "slices": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 0 16 o o o 0 19 o o o 0 15 o o - 0 12 o o o 0 10 o o o 0 9 o o o 0 13 o o o 0 14 o o o 0 18 o o o 0 17 o o o 1 19 o o o 1 16 o o + 1 12 o o o 1 15 o o o 1 14 o o o 1 13 o o + 1 11 o o o 1 8 o o o 1 17 o o o 1 18 o o + 2 18 o - o 2 17 o - o 2 10 o - o 2 10 + - o 2 13 o o o 2 14 o o o 2 9 + - o 2 9 + o o 2 16 + o o 2 19 + o o 3 17 - o o 3 18 - o + 3 8 - o o 3 8 - + o 3 11 - + o 3 11 o + o 3 12 o o o 3 15 o o o 3 19 o + o 3 16 o + + 4 14 - o o 4 8 - o o 4 17 - o o 4 19 o o o 4 9 o o o 4 12 o o o 5 8 - o - 5 13 - o o 5 18 - o o 5 16 o o o 5 15 o o - 5 9 o o o 6 10 o - o 6 12 o - o 6 19 o o o 6 17 o - o 6 14 o o o 6 11 o o o 7 15 o - - 7 10 o - o 7 16 o o o 7 18 o - o 7 11 o o - 7 13 o o o " + }, + { + "local_env": "P4/nmm\nTa (2c) [N][Ta]1234[N][Mo]5[Mo]([N]1)[Mo]4([N]3)[Mo]5[N]2\nMo (2c) [Ta]12[Ta]345[Mo]6789[Mo@]%102[Mo@]57[Mo@@]29[Ta@]53[Ta@@]1([N@@]465)[Mo@@]8%102\nN (2c) [Ta][Ta@]12[Ta@]34[Mo]562[Ta@@]21[N@]35[Ta@@]462", + "composition": "Mo2N2Ta2", + "cif_symmetrized": "data_TaMoN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TaMoN\n_chemical_formula_sum 'Ta2 Mo2 N2'\n_cell_volume 75.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.5 0.66 1.0\n Mo Mo1 2 0.0 0.5 0.1 1.0\n N N2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_TaMoN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoN\n_chemical_formula_sum 'Ta2 Mo2 N2'\n_cell_volume 75.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta4 1 0.75 0.75 0.66 1.0\n Ta Ta5 1 0.25 0.25 0.34 1.0\n Mo Mo2 1 0.25 0.25 0.9 1.0\n Mo Mo3 1 0.75 0.75 0.1 1.0\n N N0 1 0.75 0.75 0.38 1.0\n N N1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Ta\nTa 1 3.4\nMo 1 2.9 2 90\nMo 2 2.9 1 90 3 -180\nN 4 2.2 2 49 1 0\nN 3 2.2 1 49 2 0", + "mbid": "mb-log-kvrh-08751", + "atom_sequences": "Ta Ta Mo Mo N N", + "atom_sequences_plusplus": "Ta Ta Mo Mo N N 3.09 3.09 7.87 90 90 90", + "crystal_text_llm": "3.1 3.1 7.9\n90 90 90\nTa\n0.75 0.75 0.66\nTa\n0.25 0.25 0.34\nMo\n0.25 0.25 0.90\nMo\n0.75 0.75 0.10\nN\n0.75 0.75 0.38\nN\n0.25 0.25 0.62", + "slices": "Ta Ta Mo Mo N N 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 5 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - + 2 3 - o + 2 3 o - + 2 3 o o + 2 2 + o o 2 2 o + o 2 5 o o o 3 3 + o o 3 3 o + o 3 4 o o o " + }, + { + "local_env": "P6_3/mmc\nMg (2d) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Li].[Li].[Li].[Li].[Li].[Li]\nLi (4f) [Mg]1[Mg][Mg]1.[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]", + "composition": "Li4Mg2", + "cif_symmetrized": "data_Li2Mg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 15.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li4 Mg2'\n_cell_volume 124.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.08 1.0\n Mg Mg1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Li2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 15.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li4 Mg2'\n_cell_volume 124.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 1.0 1.0\n Li Li1 1 0.0 0.0 0.33 1.0\n Li Li2 1 0.67 0.33 0.5 1.0\n Li Li3 1 0.67 0.33 0.83 1.0\n Mg Mg4 1 0.67 0.33 0.17 1.0\n Mg Mg5 1 0.0 0.0 0.67 1.0\n", + "zmatrix": "Li\nLi 1 10.0\nLi 2 3.0 1 36\nLi 1 3.0 3 23 2 180\nMg 2 3.1 3 109 4 180\nMg 4 3.1 3 35 1 0", + "mbid": "mb-log-kvrh-08752", + "atom_sequences": "Li Li Li Li Mg Mg", + "atom_sequences_plusplus": "Li Li Li Li Mg Mg 3.09 3.09 15.04 90 90 120", + "crystal_text_llm": "3.1 3.1 15.0\n90 90 120\nLi\n0.00 0.00 1.00\nLi\n0.00 0.00 0.33\nLi\n0.67 0.33 0.50\nLi\n0.67 0.33 0.83\nMg\n0.67 0.33 0.17\nMg\n0.00 0.00 0.67", + "slices": "Li Li Li Li Mg Mg 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o + 0 4 - - + 0 4 o o + 1 1 + + o 1 1 o + o 1 1 + o o 1 4 - o o 1 4 - - o 1 4 o o o 1 2 - o o 1 2 - - o 1 2 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 2 + + o 2 2 o + o 2 2 + o o 3 5 o o o 3 5 + o o 3 5 + + o 3 3 + + o 3 3 o + o 3 3 + o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Cmcm\nAg (2a) [Cu]1[S]2[Ag]341([Cu]2)[Cu][S]4[Cu]3\nCu (2c) [Ag][S@]1[Ag][Cu]231([S])[Ag][S@@]3[Ag]2\nS (2c) [Cu][S]123[Ag]4[Cu]2[Ag]1[Cu]34", + "composition": "Ag2Cu2S2", + "cif_symmetrized": "data_CuAgS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.97\n_cell_length_b 6.8\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CuAgS\n_chemical_formula_sum 'Cu4 Ag4 S4'\n_cell_volume 228.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.48 0.75 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.18 0.25 1.0\n", + "cif_p1": "data_CuAgS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAgS\n_chemical_formula_sum 'Cu2 Ag2 S2'\n_cell_volume 114.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.48 0.52 0.75 1.0\n Cu Cu3 1 0.52 0.48 0.25 1.0\n Ag Ag4 1 1.0 0.0 0.0 1.0\n Ag Ag5 1 0.0 1.0 0.5 1.0\n S S0 1 0.18 0.82 0.25 1.0\n S S1 1 0.82 0.18 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nAg 2 3.9 1 127\nAg 1 3.9 2 61 3 180\nS 2 2.3 4 31 1 -180\nS 1 2.3 2 86 4 -180", + "mbid": "mb-log-kvrh-08761", + "atom_sequences": "Cu Cu Ag Ag S S", + "atom_sequences_plusplus": "Cu Cu Ag Ag S S 3.94 3.94 8.45 90 90 119", + "crystal_text_llm": "3.9 3.9 8.5\n90 90 119\nCu\n0.48 0.52 0.75\nCu\n0.52 0.48 0.25\nAg\n1.00 0.00 0.00\nAg\n0.00 1.00 0.50\nS\n0.18 0.82 0.25\nS\n0.82 0.18 0.75", + "slices": "Cu Cu Ag Ag S S 0 5 - o o 0 5 o o o 0 5 o + o 0 2 o + + 0 2 - o + 0 3 + o o 0 3 o - o 1 4 o - o 1 4 o o o 1 4 + o o 1 2 o + o 1 2 - o o 1 3 + o o 1 3 o - o 2 5 o o - 2 4 + - o 3 5 - + o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [Li][Cu]([Li])([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li]\nLi (1b) [Li][Cu][Li].[Li][Li].[Li][Li].[Li][Cu].[Li].[Li].[Cu].[Cu]\nLi (2d) [Li][Cu][Li].[Li][Cu][Li].[Li][Li].[Li][Cu].[Li][Cu].[Li]", + "composition": "CuLi3", + "cif_symmetrized": "data_Li3Cu\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3Cu\n_chemical_formula_sum 'Li6 Cu2'\n_cell_volume 120.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 132.32\n_cell_angle_beta 132.32\n_cell_angle_gamma 69.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Cu\n_chemical_formula_sum 'Li3 Cu1'\n_cell_volume 60.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 2.8 2 60\nCu 1 2.8 2 60 3 -110", + "mbid": "mb-log-kvrh-08765", + "atom_sequences": "Li Li Li Cu", + "atom_sequences_plusplus": "Li Li Li Cu 4.83 4.83 4.83 132 132 69", + "crystal_text_llm": "4.8 4.8 4.8\n132 132 69\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nCu\n0.00 0.00 0.00", + "slices": "Li Li Li Cu 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "Pna2_1\nLi (4a) [Cu]1[Cu]S1.[S][Cu]=[Cu][S].[Li][S]\nS (4a) [Li]S1([Li])([Li])([Li])[Cu][Cu]1\nCu (4a) [Li][S@@]1[Cu][Cu@@]21[Cu][S@@]2[Li]", + "composition": "Cu4Li4S4", + "cif_symmetrized": "data_LiCuS\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.32\n_cell_length_b 4.93\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li4 Cu4 S4'\n_cell_volume 211.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.14 0.25 0.49 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n S S2 4 0.13 0.75 0.28 1.0\n", + "cif_p1": "data_LiCuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.32\n_cell_length_b 5.15\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li4 Cu4 S4'\n_cell_volume 211.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.49 0.75 1.0\n Li Li1 1 0.36 0.99 0.25 1.0\n Li Li2 1 0.64 0.01 0.75 1.0\n Li Li3 1 0.86 0.51 0.25 1.0\n Cu Cu4 1 1.0 0.0 0.0 1.0\n Cu Cu5 1 0.0 1.0 0.5 1.0\n Cu Cu6 1 0.5 0.5 0.0 1.0\n Cu Cu7 1 0.5 0.5 0.5 1.0\n S S8 1 0.13 0.28 0.25 1.0\n S S9 1 0.37 0.78 0.75 1.0\n S S10 1 0.63 0.22 0.25 1.0\n S S11 1 0.87 0.72 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.0\nLi 1 4.8 2 86\nLi 3 4.0 2 53 1 -180\nCu 4 3.1 3 82 2 -140\nCu 1 3.1 2 52 3 178\nCu 2 3.0 4 42 3 -76\nCu 7 2.5 3 37 2 0\nS 1 2.7 7 47 8 -148\nS 8 2.2 1 50 2 59\nS 7 2.2 8 56 4 55\nS 4 2.7 8 72 11 -141", + "mbid": "mb-log-kvrh-08781", + "atom_sequences": "Li Li Li Li Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Li Li Li Li Cu Cu Cu Cu S S S S 8.32 5.15 4.93 90 90 90", + "crystal_text_llm": "8.3 5.2 4.9\n90 90 90\nLi\n0.14 0.49 0.75\nLi\n0.36 0.99 0.25\nLi\n0.64 0.01 0.75\nLi\n0.86 0.51 0.25\nCu\n1.00 0.00 0.00\nCu\n0.00 1.00 0.50\nCu\n0.50 0.50 0.00\nCu\n0.50 0.50 0.50\nS\n0.13 0.28 0.25\nS\n0.37 0.78 0.75\nS\n0.63 0.22 0.25\nS\n0.87 0.72 0.75", + "slices": "Li Li Li Li Cu Cu Cu Cu S S S S 0 8 o o o 0 8 o o + 0 5 o - o 0 5 o o o 0 4 - o + 0 4 - + + 0 11 - o o 0 9 o o o 1 8 o + o 1 6 o o o 1 6 o + o 1 9 o o - 1 9 o o o 1 7 o o o 1 7 o + o 1 10 o + o 2 7 o - o 2 7 o o o 2 6 o - + 2 6 o o + 2 9 o - o 2 10 o o o 2 10 o o + 2 11 o - o 3 10 o o o 3 4 o o o 3 4 o + o 3 8 + o o 3 5 + - o 3 5 + o o 3 11 o o - 3 11 o o o 4 11 o - - 4 5 + - - 4 5 + - o 4 8 + o o 5 11 - o o 5 8 o + o 6 9 o o - 6 10 o o o 6 7 o o - 6 7 o o o 7 9 o o o 7 10 o o o " + }, + { + "local_env": "Imma\nY (2e) [Si]1=[Si][Si]2[Y]3456[Si]1[Si][Si]4[Si]=[Si][Si]6[Si]5[Si][Si]23\nSi (2e) [Y]1[Si]2345[Si]1([Y]2)([Y]3)[Y]1[Si@@]25[Y]3[Si]4[Y@@]123\nSi (2e) [Y]1[Si]2345[Si]1([Y]2)([Y]3)[Y]1[Si@]25[Y]3[Si]4[Y@]123", + "composition": "Si4Y2", + "cif_symmetrized": "data_YSi2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural YSi2\n_chemical_formula_sum 'Y4 Si8'\n_cell_volume 232.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.0 0.0 1.0\n Si Si1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_YSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 3.98\n_cell_length_c 7.82\n_cell_angle_alpha 104.76\n_cell_angle_beta 104.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSi2\n_chemical_formula_sum 'Y2 Si4'\n_cell_volume 116.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.63 0.38 0.75 1.0\n Y Y1 1 0.37 0.62 0.25 1.0\n Si Si2 1 0.04 0.79 0.59 1.0\n Si Si3 1 0.96 0.21 0.41 1.0\n Si Si4 1 0.21 0.96 0.92 1.0\n Si Si5 1 0.79 0.04 0.08 1.0\n", + "zmatrix": "Y\nY 1 4.2\nSi 1 3.1 2 49\nSi 2 3.1 1 49 3 -180\nSi 3 2.4 1 67 2 -153\nSi 4 2.4 2 67 1 153", + "mbid": "mb-log-kvrh-08784", + "atom_sequences": "Y Y Si Si Si Si", + "atom_sequences_plusplus": "Y Y Si Si Si Si 4.01 3.98 7.82 104 104 90", + "crystal_text_llm": "4.0 4.0 7.8\n104 104 90\nY\n0.63 0.38 0.75\nY\n0.37 0.62 0.25\nSi\n0.04 0.79 0.59\nSi\n0.96 0.21 0.41\nSi\n0.21 0.96 0.92\nSi\n0.79 0.04 0.08", + "slices": "Y Y Si Si Si Si 0 2 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 3 - o o 0 3 o o o 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 5 o o + 0 5 o + + 1 4 o - - 1 4 o o - 1 5 - o o 1 5 - + o 1 5 o o o 1 5 o + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 + o o 2 3 - o o 2 3 - + o 2 4 o o o 3 5 o o o 4 5 - + + 4 5 o + + " + }, + { + "local_env": "P4_2/mnm\nHf (2a) [O][Hf]([O])([O])([O])([O])[O]\nO (4f) [Hf]O[Hf].[Hf]", + "composition": "Hf2O4", + "cif_symmetrized": "data_HfO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 76.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n O O1 4 0.19 0.81 0.5 1.0\n", + "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 76.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n O O2 1 0.19 0.81 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n O O5 1 0.81 0.19 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 3.8\nO 2 2.1 1 90\nO 2 2.1 1 25 3 -90\nO 2 2.1 4 79 3 -90\nO 2 2.1 5 90 4 90", + "mbid": "mb-log-kvrh-08786", + "atom_sequences": "Hf Hf O O O O", + "atom_sequences_plusplus": "Hf Hf O O O O 4.86 4.86 3.22 90 90 90", + "crystal_text_llm": "4.9 4.9 3.2\n90 90 90\nHf\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.19 0.81 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.81 0.19 0.50", + "slices": "Hf Hf O O O O 0 4 - - o 0 5 - o - 0 5 - o o 0 2 o - - 0 2 o - o 0 3 o o o 1 3 o o o 1 3 o o + 1 2 o o o 1 5 o o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nGe (1a) I[Ge](I)(I)I.[I].[I]\nRb (1b) [Rb].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (3d) [Ge]I.[Ge]", + "composition": "GeI3Rb", + "cif_symmetrized": "data_RbGeI3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbGeI3\n_chemical_formula_sum 'Rb1 Ge1 I3'\n_cell_volume 211.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n I I2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_RbGeI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGeI3\n_chemical_formula_sum 'Rb1 Ge1 I3'\n_cell_volume 211.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.0 0.0 1.0\n I I3 1 0.0 0.0 0.5 1.0\n I I4 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Rb\nGe 1 5.2\nI 2 3.0 1 55\nI 2 3.0 1 55 3 120\nI 2 3.0 1 55 3 -120", + "mbid": "mb-log-kvrh-08804", + "atom_sequences": "Rb Ge I I I", + "atom_sequences_plusplus": "Rb Ge I I I 5.96 5.96 5.96 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nRb\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nI\n0.50 0.00 0.00\nI\n0.00 0.00 0.50\nI\n0.00 0.50 0.00", + "slices": "Rb Ge I I I 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o o + 0 4 + o o 0 4 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P312\nV (1a) F[V](F)(F)(F)(F)F\nLi (1d) [Li]F.[F].[F].[F].[F].[F]\nF (6l) F[V](F)(F)F.[Li]", + "composition": "F6LiV", + "cif_symmetrized": "data_LiVF6\n_symmetry_space_group_name_H-M P312\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 149\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li1 V1 F6'\n_cell_volume 98.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, -z'\n 5 '-x+y, y, -z'\n 6 'x, x-y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n V V1 1 0.33 0.67 0.0 1.0\n F F2 6 0.04 0.36 0.77 1.0\n", + "cif_p1": "data_LiVF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.63\n_cell_angle_alpha 89.93\n_cell_angle_beta 90.06\n_cell_angle_gamma 60.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li1 V1 F6'\n_cell_volume 98.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.67 0.5 1.0\n V V1 1 0.0 1.0 0.0 1.0\n F F2 1 0.98 0.71 0.23 1.0\n F F3 1 0.31 0.71 0.77 1.0\n F F4 1 0.71 0.98 0.77 1.0\n F F5 1 0.31 0.98 0.23 1.0\n F F6 1 0.71 0.31 0.23 1.0\n F F7 1 0.98 0.31 0.77 1.0\n", + "zmatrix": "Li\nV 1 3.7\nF 1 2.1 2 97\nF 1 2.1 2 79 3 170\nF 1 2.1 3 85 4 -50\nF 2 1.8 1 22 4 109\nF 1 2.1 3 88 6 88\nF 1 2.1 7 85 5 -50", + "mbid": "mb-log-kvrh-08808", + "atom_sequences": "Li V F F F F F F", + "atom_sequences_plusplus": "Li V F F F F F F 4.96 4.96 4.63 89 90 60", + "crystal_text_llm": "5.0 5.0 4.6\n89 90 60\nLi\n0.67 0.67 0.50\nV\n0.00 1.00 0.00\nF\n0.98 0.71 0.23\nF\n0.31 0.71 0.77\nF\n0.71 0.98 0.77\nF\n0.31 0.98 0.23\nF\n0.71 0.31 0.23\nF\n0.98 0.31 0.77", + "slices": "Li V F F F F F F 0 6 o o o 0 5 o o o 0 3 o o o 0 7 o o o 0 2 o o o 0 4 o o o 1 4 - o - 1 2 - o o 1 6 - + o 1 3 o o - 1 5 o o o 1 7 - + - " + }, + { + "local_env": "P-3m1\nNi (1a) [Al]12[Ni@]34[Al]567[Ni@]82[Al]29%10[Ni@@]%111[Ni]1%12%134[Al]4%143[Ni@@]36[Ni]6582[Ni]79%124[Al]2%111[Ni@]%13%14[Al]3[Ni@@]%1062\nNi (1b) [Ni]12[Al@]34[Ni]567[Al@]82[Ni]29%10[Al@@]%111[Ni]1%12%134[Ni]4%143[Al@@]36[Ni]6582[Ni]79%124[Ni]2%111[Al@]%13%14[Ni]3[Al@@]%1062\nNi (2d) [Al]1234[Ni@]56[Ni@@]71[Al]186[Ni]69%103[Ni]3%114[Ni@@]42[Al@]79[Ni@]28[Al]%10%114[Ni@@]12[Al@]563\nAl (2d) [Ni]1234[Ni@]56[Al]7892[Ni]2%103[Ni@]31[Ni]147[Ni@]45[Ni]579[Ni@]62[Ni@]%105[Ni@@]83[Ni@@]147", + "composition": "Al2Ni4", + "cif_symmetrized": "data_AlNi2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural AlNi2\n_chemical_formula_sum 'Al2 Ni4'\n_cell_volume 69.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.33 0.67 0.19 1.0\n Ni Ni1 2 0.33 0.67 0.69 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_AlNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNi2\n_chemical_formula_sum 'Al2 Ni4'\n_cell_volume 69.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.67 0.33 0.81 1.0\n Al Al1 1 0.33 0.67 0.19 1.0\n Ni Ni2 1 0.67 0.33 0.31 1.0\n Ni Ni3 1 0.33 0.67 0.69 1.0\n Ni Ni4 1 0.0 0.0 0.5 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Al\nAl 1 3.8\nNi 2 2.4 1 38\nNi 1 2.4 2 38 3 180\nNi 3 2.5 4 54 2 -90\nNi 5 2.5 2 57 3 -86", + "mbid": "mb-log-kvrh-08809", + "atom_sequences": "Al Al Ni Ni Ni Ni", + "atom_sequences_plusplus": "Al Al Ni Ni Ni Ni 4.01 4.01 4.95 90 90 120", + "crystal_text_llm": "4.0 4.0 4.9\n90 90 120\nAl\n0.67 0.33 0.81\nAl\n0.33 0.67 0.19\nNi\n0.67 0.33 0.31\nNi\n0.33 0.67 0.69\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00", + "slices": "Al Al Ni Ni Ni Ni 0 4 o o o 0 4 + + o 0 4 + o o 0 5 o o + 0 5 + + + 0 5 + o + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 0 2 o o + 1 2 - o o 1 2 o + o 1 2 o o o 1 5 o + o 1 5 o o o 1 5 + + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o - 1 3 o o o 2 5 o o o 2 5 + + o 2 5 + o o 2 4 o o o 2 4 + + o 2 4 + o o 3 4 o + o 3 4 o o o 3 4 + + o 3 5 o + + 3 5 o o + 3 5 + + + 4 5 o o o 4 5 o o + " + }, + { + "local_env": "I4/mmm\nMg (1a) [Hg][Mg][Hg].[Hg][Hg].[Hg][Hg].[Hg][Hg].[Hg][Hg]\nHg (2e) [Hg][Mg][Hg]([Hg]1([Mg][Hg])[Mg][Hg][Mg]1)[Mg][Hg]", + "composition": "Hg2Mg", + "cif_symmetrized": "data_MgHg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural MgHg2\n_chemical_formula_sum 'Mg2 Hg4'\n_cell_volume 137.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n Hg Hg1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_MgHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.27\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgHg2\n_chemical_formula_sum 'Mg1 Hg2'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.67 0.67 0.33 1.0\n Hg Hg2 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Mg\nHg 1 3.1\nHg 1 3.0 2 62", + "mbid": "mb-log-kvrh-08824", + "atom_sequences": "Mg Hg Hg", + "atom_sequences_plusplus": "Mg Hg Hg 3.91 3.91 5.27 111 111 90", + "crystal_text_llm": "3.9 3.9 5.3\n111 111 89\nMg\n0.00 0.00 0.00\nHg\n0.67 0.67 0.33\nHg\n0.33 0.33 0.67", + "slices": "Mg Hg Hg 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "R-3\nNi (1a) F[Ni](F)(F)(F)(F)F\nNi (1b) F[Ni](F)(F)(F)(F)F\nF (6f) F[Ni].[Ni]", + "composition": "F6Ni2", + "cif_symmetrized": "data_NiF3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 13.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural NiF3\n_chemical_formula_sum 'Ni6 F18'\n_cell_volume 278.46\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 6 0.0 0.0 0.0 1.0\n F F1 18 0.0 0.37 0.75 1.0\n", + "cif_p1": "data_NiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 5.24\n_cell_angle_alpha 56.19\n_cell_angle_beta 56.19\n_cell_angle_gamma 56.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF3\n_chemical_formula_sum 'Ni2 F6'\n_cell_volume 92.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n F F2 1 0.62 0.25 0.88 1.0\n F F3 1 0.88 0.62 0.25 1.0\n F F4 1 0.25 0.88 0.62 1.0\n F F5 1 0.38 0.75 0.12 1.0\n F F6 1 0.12 0.38 0.75 1.0\n F F7 1 0.75 0.12 0.38 1.0\n", + "zmatrix": "Ni\nNi 1 6.6\nF 2 1.9 1 125\nF 2 1.9 3 90 1 -135\nF 2 1.9 3 90 4 -90\nF 2 1.9 5 90 4 -90\nF 2 1.9 5 90 3 90\nF 2 1.9 4 90 3 -90", + "mbid": "mb-log-kvrh-08827", + "atom_sequences": "Ni Ni F F F F F F", + "atom_sequences_plusplus": "Ni Ni F F F F F F 5.24 5.24 5.24 56 56 56", + "crystal_text_llm": "5.2 5.2 5.2\n56 56 56\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nF\n0.62 0.25 0.88\nF\n0.88 0.62 0.25\nF\n0.25 0.88 0.62\nF\n0.38 0.75 0.12\nF\n0.12 0.38 0.75\nF\n0.75 0.12 0.38", + "slices": "Ni Ni F F F F F F 0 3 - - o 0 2 - o - 0 7 - o o 0 4 o - - 0 5 o - o 0 6 o o - 1 6 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 2 o o o 1 3 o o o " + }, + { + "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) O=[V]\nV (1b) [O][V]([O])([O])([O])[O]\nO (2c) [Pb]1O[V]2O[Pb]O[V](O1)O2", + "composition": "O3PbV", + "cif_symmetrized": "data_VPbO3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural VPbO3\n_chemical_formula_sum 'V1 Pb1 O3'\n_cell_volume 72.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.57 1.0\n Pb Pb1 1 0.0 0.0 0.99 1.0\n O O2 2 0.0 0.5 0.69 1.0\n O O3 1 0.5 0.5 0.23 1.0\n", + "cif_p1": "data_VPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbO3\n_chemical_formula_sum 'V1 Pb1 O3'\n_cell_volume 72.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.57 1.0\n Pb Pb1 1 0.0 0.0 0.99 1.0\n O O2 1 0.5 0.5 0.23 1.0\n O O3 1 0.0 0.5 0.69 1.0\n O O4 1 0.5 0.0 0.69 1.0\n", + "zmatrix": "V\nPb 1 3.4\nO 1 1.7 2 128\nO 1 2.0 2 44 3 76\nO 1 2.0 2 44 4 -152", + "mbid": "mb-log-kvrh-08828", + "atom_sequences": "V Pb O O O", + "atom_sequences_plusplus": "V Pb O O O 3.84 3.84 4.96 90 90 90", + "crystal_text_llm": "3.8 3.8 5.0\n90 90 90\nV\n0.50 0.50 0.57\nPb\n0.00 0.00 0.99\nO\n0.50 0.50 0.23\nO\n0.00 0.50 0.69\nO\n0.50 0.00 0.69", + "slices": "V Pb O O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 o o o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Imma\nMn (2b) [O][Mn]([O])([O])([O])([O])[O]\nCo (2d) [O][Co]([O])([O])([O])([O])[O]\nLi (2e) [Li][O].[O].[O].[O]\nO (4h) [Co]O[Co].[Li].[Mn]\nO (4i) [Mn]O[Mn][Co].[Li]", + "composition": "Co2Li2Mn2O8", + "cif_symmetrized": "data_LiMnCoO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.73\n_cell_length_b 5.78\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural LiMnCoO4\n_chemical_formula_sum 'Li4 Mn4 Co4 O16'\n_cell_volume 282.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.25 0.13 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n Co Co2 4 0.25 0.25 0.75 1.0\n O O3 8 0.0 0.03 0.73 1.0\n O O4 8 0.22 0.25 0.5 1.0\n", + "cif_p1": "data_LiMnCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 92.56\n_cell_angle_beta 121.19\n_cell_angle_gamma 58.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnCoO4\n_chemical_formula_sum 'Li2 Mn2 Co2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.13 0.62 1.0\n Li Li1 1 0.25 0.87 0.38 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.0 0.5 0.5 1.0\n Co Co4 1 0.5 0.0 0.0 1.0\n Co Co5 1 0.0 0.5 0.0 1.0\n O O6 1 0.53 0.73 0.8 1.0\n O O7 1 0.97 0.73 0.24 1.0\n O O8 1 0.97 0.28 0.25 1.0\n O O9 1 0.53 0.72 0.25 1.0\n O O10 1 0.47 0.28 0.75 1.0\n O O11 1 0.03 0.72 0.75 1.0\n O O12 1 0.03 0.27 0.76 1.0\n O O13 1 0.47 0.27 0.2 1.0\n", + "zmatrix": "Li\nLi 1 3.5\nMn 2 3.4 1 60\nMn 1 3.4 2 60 3 -121\nCo 3 2.9 1 63 4 -91\nCo 5 2.9 3 61 4 30\nO 2 2.0 1 71 4 89\nO 3 3.4 2 81 7 -73\nO 3 1.9 8 52 1 -57\nO 3 1.9 2 29 9 -45\nO 4 1.9 1 29 7 -67\nO 4 1.9 11 83 7 -44\nO 4 2.0 12 86 11 87\nO 6 1.9 5 42 3 -48", + "mbid": "mb-log-kvrh-08830", + "atom_sequences": "Li Li Mn Mn Co Co O O O O O O O O", + "atom_sequences_plusplus": "Li Li Mn Mn Co Co O O O O O O O O 5.89 5.89 5.89 92 121 58", + "crystal_text_llm": "5.9 5.9 5.9\n92 121 58\nLi\n0.75 0.13 0.62\nLi\n0.25 0.87 0.38\nMn\n0.50 0.50 0.00\nMn\n0.00 0.50 0.50\nCo\n0.50 0.00 0.00\nCo\n0.00 0.50 0.00\nO\n0.53 0.73 0.80\nO\n0.97 0.73 0.24\nO\n0.97 0.28 0.25\nO\n0.53 0.72 0.25\nO\n0.47 0.28 0.75\nO\n0.03 0.72 0.75\nO\n0.03 0.27 0.76\nO\n0.47 0.27 0.20", + "slices": "Li Li Mn Mn Co Co O O O O O O O O 0 11 + - o 0 13 o o o 0 10 o o o 0 12 + o o 1 7 - o o 1 9 o o o 1 6 o o o 1 8 - + o 2 10 o o - 2 13 o o o 2 11 o o - 2 8 o o o 2 6 o o - 2 9 o o o 3 8 - o o 3 12 o o o 3 9 - o o 3 10 o o o 3 7 - o o 3 11 o o o 4 6 o - - 4 9 o - o 4 12 o o - 4 7 o - o 4 10 o o - 4 13 o o o 5 12 o o - 5 8 - o o 5 6 - o - 5 13 o o o 5 11 o o - 5 7 - o o " + }, + { + "local_env": "P6_3/mmc\nO (2a) [Ba][Ba][Ba]O[Ba][Ba][Ba]\nBa (2c) [O][Ba][O].[O].[O].[O].[O]", + "composition": "Ba2O2", + "cif_symmetrized": "data_BaO\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 85.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.33 0.67 0.25 1.0\n O O1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaO\n_chemical_formula_sum 'Ba2 O2'\n_cell_volume 85.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.33 0.67 0.25 1.0\n Ba Ba1 1 0.67 0.33 0.75 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.0\nO 2 2.8 1 44\nO 1 2.8 3 74 2 136", + "mbid": "mb-log-kvrh-08840", + "atom_sequences": "Ba Ba O O", + "atom_sequences_plusplus": "Ba Ba O O 3.85 3.85 6.7 90 90 120", + "crystal_text_llm": "3.8 3.8 6.7\n90 90 119\nBa\n0.33 0.67 0.25\nBa\n0.67 0.33 0.75\nO\n0.00 0.00 0.50\nO\n0.00 0.00 0.00", + "slices": "Ba Ba O O 0 3 o + o 0 3 o o o 0 3 + + o 0 2 o + o 0 2 o o o 0 2 + + o 1 2 o o o 1 2 + o o 1 2 + + o 1 3 o o + 1 3 + o + 1 3 + + + " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nP (2c) [Mn]12[Mn]3[P]42[Mn]1[Mn]34\nRb (2c) [Rb]P([Rb])[Rb].[P][Rb].[P][Rb].[P]", + "composition": "Mn2P2Rb2", + "cif_symmetrized": "data_RbMnP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural RbMnP\n_chemical_formula_sum 'Rb2 Mn2 P2'\n_cell_volume 168.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.5 0.28 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.89 1.0\n", + "cif_p1": "data_RbMnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMnP\n_chemical_formula_sum 'Rb2 Mn2 P2'\n_cell_volume 168.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.75 0.75 0.28 1.0\n Rb Rb1 1 0.25 0.25 0.72 1.0\n Mn Mn2 1 0.75 0.25 0.0 1.0\n Mn Mn3 1 0.25 0.75 0.0 1.0\n P P4 1 0.75 0.75 0.89 1.0\n P P5 1 0.25 0.25 0.11 1.0\n", + "zmatrix": "Rb\nRb 1 5.6\nMn 1 3.8 2 126\nMn 3 2.7 1 69 2 106\nP 2 3.4 1 98 3 154\nP 4 2.3 3 53 1 -71", + "mbid": "mb-log-kvrh-08843", + "atom_sequences": "Rb Rb Mn Mn P P", + "atom_sequences_plusplus": "Rb Rb Mn Mn P P 3.84 3.84 11.46 90 90 90", + "crystal_text_llm": "3.8 3.8 11.5\n90 90 90\nRb\n0.75 0.75 0.28\nRb\n0.25 0.25 0.72\nMn\n0.75 0.25 0.00\nMn\n0.25 0.75 0.00\nP\n0.75 0.75 0.89\nP\n0.25 0.25 0.11", + "slices": "Rb Rb Mn Mn P P 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o + o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 1 + o o 1 1 o + o 1 3 o - + 1 3 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pnma\nO (4c) [Co]O[Co].[Co]\nO (4c) [Co]O[Co].[Co]\nO (4c) [Co]O[Co].[O].[Co]\nO (4c) [Co]O[Co].[O].[Co]\nCo (4c) [O][Co]([O])([O])([O])([O])[O]\nCo (4c) [O][Co]([O])([O])([O])([O])[O]", + "composition": "Co8O16", + "cif_symmetrized": "data_CoO2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.31\n_cell_length_b 2.87\n_cell_length_c 9.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CoO2\n_chemical_formula_sum 'Co8 O16'\n_cell_volume 236.62\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.05 0.25 0.88 1.0\n Co Co1 4 0.09 0.25 0.4 1.0\n O O2 4 0.04 0.75 0.29 1.0\n O O3 4 0.09 0.25 0.07 1.0\n O O4 4 0.12 0.75 0.52 1.0\n O O5 4 0.19 0.75 0.85 1.0\n", + "cif_p1": "data_CoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.87\n_cell_length_b 8.31\n_cell_length_c 9.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoO2\n_chemical_formula_sum 'Co8 O16'\n_cell_volume 236.62\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.25 0.41 0.1 1.0\n Co Co1 1 0.75 0.09 0.6 1.0\n Co Co2 1 0.25 0.91 0.4 1.0\n Co Co3 1 0.75 0.59 0.9 1.0\n Co Co4 1 0.75 0.55 0.38 1.0\n Co Co5 1 0.25 0.45 0.62 1.0\n Co Co6 1 0.75 0.05 0.12 1.0\n Co Co7 1 0.25 0.95 0.88 1.0\n O O8 1 0.25 0.91 0.07 1.0\n O O9 1 0.75 0.09 0.93 1.0\n O O10 1 0.25 0.41 0.43 1.0\n O O11 1 0.75 0.59 0.57 1.0\n O O12 1 0.25 0.04 0.71 1.0\n O O13 1 0.75 0.96 0.29 1.0\n O O14 1 0.25 0.54 0.79 1.0\n O O15 1 0.75 0.46 0.21 1.0\n O O16 1 0.25 0.62 0.02 1.0\n O O17 1 0.75 0.38 0.98 1.0\n O O18 1 0.25 0.12 0.48 1.0\n O O19 1 0.75 0.88 0.52 1.0\n O O20 1 0.75 0.81 0.85 1.0\n O O21 1 0.25 0.19 0.15 1.0\n O O22 1 0.25 0.69 0.35 1.0\n O O23 1 0.75 0.31 0.65 1.0\n", + "zmatrix": "Co\nCo 1 5.8\nCo 1 5.1 2 83\nCo 2 5.1 3 53 1 -180\nCo 3 3.3 1 41 2 27\nCo 5 2.8 2 49 4 -42\nCo 1 3.3 2 56 5 137\nCo 4 3.3 3 56 6 -137\nO 3 3.3 1 55 5 138\nO 2 3.3 4 55 6 -138\nO 6 1.9 5 41 1 7\nO 5 1.9 6 41 11 -180\nO 2 1.9 10 53 6 -81\nO 3 1.9 9 53 5 81\nO 6 1.8 4 25 12 -133\nO 5 1.8 1 25 11 133\nO 1 1.9 9 21 16 -129\nO 4 1.9 10 21 15 129\nO 2 1.9 13 80 11 -41\nO 3 1.9 14 80 12 41\nO 4 1.9 8 28 15 117\nO 1 1.9 7 28 16 -117\nO 3 1.9 5 28 11 -42\nO 2 1.9 6 28 12 42", + "mbid": "mb-log-kvrh-08846", + "atom_sequences": "Co Co Co Co Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Co Co Co Co Co Co Co Co O O O O O O O O O O O O O O O O 2.87 8.31 9.93 90 90 90", + "crystal_text_llm": "2.9 8.3 9.9\n90 90 90\nCo\n0.25 0.41 0.10\nCo\n0.75 0.09 0.60\nCo\n0.25 0.91 0.40\nCo\n0.75 0.59 0.90\nCo\n0.75 0.55 0.38\nCo\n0.25 0.45 0.62\nCo\n0.75 0.05 0.12\nCo\n0.25 0.95 0.88\nO\n0.25 0.91 0.07\nO\n0.75 0.09 0.93\nO\n0.25 0.41 0.43\nO\n0.75 0.59 0.57\nO\n0.25 0.04 0.71\nO\n0.75 0.96 0.29\nO\n0.25 0.54 0.79\nO\n0.75 0.46 0.21\nO\n0.25 0.62 0.02\nO\n0.75 0.38 0.98\nO\n0.25 0.12 0.48\nO\n0.75 0.88 0.52\nO\n0.75 0.81 0.85\nO\n0.25 0.19 0.15\nO\n0.25 0.69 0.35\nO\n0.75 0.31 0.65", + "slices": "Co Co Co Co Co Co Co Co O O O O O O O O O O O O O O O O 0 17 - o - 0 17 o o - 0 15 - o o 0 15 o o o 0 21 o o o 0 16 o o o 1 19 o - o 1 12 o o o 1 12 + o o 1 18 o o o 1 18 + o o 1 23 o o o 2 19 - o o 2 19 o o o 2 13 - o o 2 13 o o o 2 18 o + o 2 22 o o o 3 14 o o o 3 14 + o o 3 17 o o o 3 20 o o o 3 16 o o + 3 16 + o + 4 10 o o o 4 10 + o o 4 22 o o o 4 22 + o o 4 15 o o o 4 11 o o o 5 10 o o o 5 23 - o o 5 23 o o o 5 11 - o o 5 11 o o o 5 14 o o o 6 8 o - o 6 8 + - o 6 13 o - o 6 9 o o - 6 21 o o o 6 21 + o o 7 20 - o o 7 20 o o o 7 8 o o + 7 12 o + o 7 9 - + o 7 9 o + o " + }, + { + "local_env": "Pmmn\nCl (2a) Cl[Ti][Ti](Cl)Cl\nO (2a) [Ti]O[Ti].[Ti][Ti]\nTi (2b) [O][Ti](Cl)(Cl)([O])([O])[O]", + "composition": "Cl2O2Ti2", + "cif_symmetrized": "data_TiClO\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.27\n_cell_length_b 3.97\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural TiClO\n_chemical_formula_sum 'Ti2 Cl2 O2'\n_cell_volume 106.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.9 1.0\n Cl Cl1 2 0.0 0.0 0.32 1.0\n O O2 2 0.0 0.0 0.94 1.0\n", + "cif_p1": "data_TiClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.97\n_cell_length_c 8.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiClO\n_chemical_formula_sum 'Ti2 Cl2 O2'\n_cell_volume 106.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.25 0.1 1.0\n Ti Ti5 1 0.25 0.75 0.9 1.0\n Cl Cl2 1 0.75 0.75 0.68 1.0\n Cl Cl3 1 0.25 0.25 0.32 1.0\n O O0 1 0.25 0.25 0.94 1.0\n O O1 1 0.75 0.75 0.06 1.0\n", + "zmatrix": "Ti\nTi 1 7.0\nCl 2 2.4 1 33\nCl 1 2.4 3 47 2 0\nO 2 2.0 3 97 4 65\nO 1 2.0 4 97 3 -65", + "mbid": "mb-log-kvrh-08854", + "atom_sequences": "Ti Ti Cl Cl O O", + "atom_sequences_plusplus": "Ti Ti Cl Cl O O 3.27 3.97 8.21 90 90 90", + "crystal_text_llm": "3.3 4.0 8.2\n90 90 90\nTi\n0.75 0.25 0.10\nTi\n0.25 0.75 0.90\nCl\n0.75 0.75 0.68\nCl\n0.25 0.25 0.32\nO\n0.25 0.25 0.94\nO\n0.75 0.75 0.06", + "slices": "Ti Ti Cl Cl O O 0 4 o o - 0 4 + o - 0 3 o o o 0 3 + o o 0 5 o - o 0 5 o o o 1 2 - o o 1 2 o o o 1 5 - o + 1 5 o o + 1 4 o o o 1 4 o + o " + }, + { + "local_env": "C2/m\nFe (1a) [S][Fe]([S])([S])([S])([S])[S]\nS (2i) [Fe]1[Ti@]23[S@]41[Ti]2[Ti]34\nTi (2i) [S][Ti]([S])([S])([S])([S])[S]\nS (2i) [Ti][S]123[Fe][Ti]3[Ti]2[Fe]1", + "composition": "FeS4Ti2", + "cif_symmetrized": "data_Ti2FeS4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.85\n_cell_length_b 3.36\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2FeS4\n_chemical_formula_sum 'Ti4 Fe2 S8'\n_cell_volume 227.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.24 0.5 0.76 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n S S2 4 0.12 0.0 0.79 1.0\n S S3 4 0.12 0.5 0.29 1.0\n", + "cif_p1": "data_Ti2FeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 5.91\n_cell_length_c 6.64\n_cell_angle_alpha 115.93\n_cell_angle_beta 104.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2FeS4\n_chemical_formula_sum 'Ti2 Fe1 S4'\n_cell_volume 113.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.26 0.24 0.51 1.0\n Ti Ti5 1 0.74 0.76 0.49 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n S S0 1 0.88 0.21 0.76 1.0\n S S1 1 0.12 0.79 0.24 1.0\n S S2 1 0.38 0.71 0.75 1.0\n S S3 1 0.62 0.29 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nFe 1 2.9 2 87\nS 1 2.4 2 92 3 127\nS 2 2.4 3 68 1 -121\nS 1 2.5 2 45 4 87\nS 3 2.4 2 24 1 -87", + "mbid": "mb-log-kvrh-08856", + "atom_sequences": "Ti Ti Fe S S S S", + "atom_sequences_plusplus": "Ti Ti Fe S S S S 3.36 5.91 6.64 115 104 90", + "crystal_text_llm": "3.4 5.9 6.6\n115 104 90\nTi\n0.26 0.24 0.51\nTi\n0.74 0.76 0.49\nFe\n0.00 0.00 0.00\nS\n0.88 0.21 0.76\nS\n0.12 0.79 0.24\nS\n0.38 0.71 0.75\nS\n0.62 0.29 0.25", + "slices": "Ti Ti Fe S S S S 0 4 o - o 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 5 o o o 1 6 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 3 o + o 2 5 - - - 2 5 o - - 2 3 - o - 2 6 - o o 2 6 o o o 2 4 o - o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ho@@]123[Co]4567[Co@]89[Co]%10%11%121[Co@]14[Co@]45[Co]5%13%147[Co]7%15%163[Co@@]3([Co]%17%18%192[Co]2%20%12([Co@@]%101[Co@@]3%19%20)[Co@@]9%11[Co@@]%182[Co@@]7%17[Co@]%13%15[Co@@]685)[Co@@]4%14%16\nCo (2c) [Co]123[Co]4567[Ho]89%102[Co]2%11%121[Ho]1%1334[Co]34%145[Co]5%1568[Co]6723[Co]23%111[Co]19%126[Co]%105[Ho]%14%1531[Co]%1342\nCo (3g) [Co]1234[Ho]567[Ho]891[Co]1%10%112[Co]2%12%133[Co]3%1445[Co]45%156[Co]6%1678[Co]791([Ho]1%102[Ho]%13%145[Co]%15%1671)[Co]%11%12346", + "composition": "Co5Ho", + "cif_symmetrized": "data_HoCo5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoCo5\n_chemical_formula_sum 'Ho1 Co5'\n_cell_volume 82.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n Co Co2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoCo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCo5\n_chemical_formula_sum 'Ho1 Co5'\n_cell_volume 82.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho5 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.33 0.67 0.0 1.0\n Co Co1 1 0.67 0.33 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ho\nCo 1 2.8\nCo 1 2.8 2 60\nCo 3 2.4 1 73 2 122\nCo 3 2.4 2 54 4 -32\nCo 2 2.4 5 61 1 80", + "mbid": "mb-log-kvrh-08868", + "atom_sequences": "Ho Co Co Co Co Co", + "atom_sequences_plusplus": "Ho Co Co Co Co Co 4.91 4.91 3.95 90 90 120", + "crystal_text_llm": "4.9 4.9 3.9\n90 90 120\nHo\n0.00 0.00 0.00\nCo\n0.33 0.67 0.00\nCo\n0.67 0.33 0.00\nCo\n0.50 0.00 0.50\nCo\n0.50 0.50 0.50\nCo\n0.00 0.50 0.50", + "slices": "Ho Co Co Co Co Co 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Cmce\nCu (2a) [CuH4]\nH (4d) [CuH]\nBa (4d) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[BaH2]\nH (4e) [H].[H].[H].[H].[Ba].[BaH].[BaH2].[BaH2]\nH (4f) [Cu].[CuH3]", + "composition": "Ba4Cu2H12", + "cif_symmetrized": "data_Ba2CuH6\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 14.65\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural Ba2CuH6\n_chemical_formula_sum 'Ba8 Cu4 H24'\n_cell_volume 502.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 8 0.14 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n H H2 8 0.0 0.21 0.79 1.0\n H H3 8 0.11 0.0 0.0 1.0\n H H4 8 0.25 0.25 0.75 1.0\n", + "cif_p1": "data_Ba2CuH6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 136.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CuH6\n_chemical_formula_sum 'Ba4 Cu2 H12'\n_cell_volume 251.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.14 0.86 0.5 1.0\n Ba Ba1 1 0.64 0.36 0.0 1.0\n Ba Ba2 1 0.86 0.14 0.5 1.0\n Ba Ba3 1 0.36 0.64 0.0 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.0 0.0 1.0\n H H6 1 0.0 0.5 0.75 1.0\n H H7 1 0.5 1.0 0.25 1.0\n H H8 1 1.0 0.5 0.25 1.0\n H H9 1 0.5 0.0 0.75 1.0\n H H10 1 0.39 0.61 0.5 1.0\n H H11 1 0.89 0.11 0.0 1.0\n H H12 1 0.61 0.39 0.5 1.0\n H H13 1 0.11 0.89 0.0 1.0\n H H14 1 0.29 0.29 0.71 1.0\n H H15 1 0.71 0.71 0.29 1.0\n H H16 1 0.21 0.21 0.21 1.0\n H H17 1 0.79 0.79 0.79 1.0\n", + "zmatrix": "Ba\nBa 1 7.9\nBa 2 4.3 1 115\nBa 2 4.2 1 22 3 -180\nCu 4 3.6 2 55 1 0\nCu 2 3.6 4 55 5 90\nH 1 2.6 5 53 4 135\nH 1 2.6 4 34 7 124\nH 2 2.6 3 34 5 90\nH 3 2.6 9 105 5 0\nH 5 1.6 7 29 8 0\nH 9 2.9 3 65 2 -70\nH 5 1.6 9 29 10 0\nH 8 2.9 1 65 4 70\nH 5 1.7 13 90 11 90\nH 5 1.7 11 90 13 -32\nH 6 1.7 5 0 11 90\nH 5 2.4 11 90 13 48", + "mbid": "mb-log-kvrh-08874", + "atom_sequences": "Ba Ba Ba Ba Cu Cu H H H H H H H H H H H H", + "atom_sequences_plusplus": "Ba Ba Ba Ba Cu Cu H H H H H H H H H H H H 7.89 7.89 5.86 90 90 136", + "crystal_text_llm": "7.9 7.9 5.9\n90 90 136\nBa\n0.14 0.86 0.50\nBa\n0.64 0.36 0.00\nBa\n0.86 0.14 0.50\nBa\n0.36 0.64 0.00\nCu\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nH\n0.00 0.50 0.75\nH\n0.50 1.00 0.25\nH\n1.00 0.50 0.25\nH\n0.50 0.00 0.75\nH\n0.39 0.61 0.50\nH\n0.89 0.11 0.00\nH\n0.61 0.39 0.50\nH\n0.11 0.89 0.00\nH\n0.29 0.29 0.71\nH\n0.71 0.71 0.29\nH\n0.21 0.21 0.21\nH\n0.79 0.79 0.79", + "slices": "Ba Ba Ba Ba Cu Cu H H H H H H H H H H H H 0 15 - o o 0 17 - o o 0 12 - o o 0 12 o + o 0 16 o + o 0 13 o o o 0 13 o o + 0 14 o + o 0 8 - o o 0 6 o o o 0 7 o o o 0 9 o + o 1 14 o o - 1 16 o o o 1 13 o - o 1 13 + o o 1 17 o o - 1 12 o o - 1 12 o o o 1 15 o o o 1 9 o o - 1 7 o - o 1 6 + o - 1 8 o o o 2 7 o - o 2 9 o o o 2 10 o - o 2 10 + o o 2 8 o o o 2 6 + o o 2 11 o o o 2 11 o o + 2 15 o - o 2 17 o - o 2 16 + o o 2 14 + o o 3 6 o o - 3 11 - o o 3 11 o + o 3 8 - o o 3 9 o + - 3 7 o o o 3 14 o o - 3 10 o o - 3 10 o o o 3 16 o o o 3 17 o o - 3 15 o o o 4 14 o o o 4 10 o o o 4 12 o o o 4 15 o o o 5 17 - - - 5 11 - o o 5 13 o - o 5 16 o o o 6 12 - o o 6 8 - o o 6 8 - o + 6 9 - o o 6 9 o + o 6 13 o o + 6 11 - o + 6 10 o o o 7 13 o o o 7 8 - o o 7 8 o + o 7 12 o + o 7 10 o o o 7 11 o + o 7 9 o + - 7 9 o + o 8 12 o o o 8 13 + o o 8 11 o o o 8 10 + o o 9 13 o - + 9 12 o o o 9 10 o - o 9 11 o o + " + }, + { + "local_env": "P4/nmm\nMn (2a) [Na][Mn@]12[As]3[Mn]456782[As]1[Mn@]5([As]8[Mn]7[As]6[Mn]34)[Na].[Na].[Na]\nNa (2c) [Na][As]1[Mn@]23[Mn@@]41[As]([Mn@]14[Mn@@]3([As]2[Na])[As]1[Na])[Na].[Na][As]\nAs (2c) [Na][Mn]1[Mn]2[As]3[Mn]1([Mn@@]23[Na])([Na])[Na].[Na]", + "composition": "As2Mn2Na2", + "cif_symmetrized": "data_NaMnAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaMnAs\n_chemical_formula_sum 'Na2 Mn2 As2'\n_cell_volume 119.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.36 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_NaMnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnAs\n_chemical_formula_sum 'Na2 Mn2 As2'\n_cell_volume 119.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.64 1.0\n Na Na1 1 0.75 0.75 0.36 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n As As4 1 0.25 0.25 0.2 1.0\n As As5 1 0.75 0.75 0.8 1.0\n", + "zmatrix": "Na\nNa 1 3.5\nMn 2 3.2 1 94\nMn 3 2.9 2 63 1 -92\nAs 3 2.5 4 54 1 -28\nAs 2 3.1 1 56 5 180", + "mbid": "mb-log-kvrh-08879", + "atom_sequences": "Na Na Mn Mn As As", + "atom_sequences_plusplus": "Na Na Mn Mn As As 4.13 4.13 7.0 90 90 90", + "crystal_text_llm": "4.1 4.1 7.0\n90 90 90\nNa\n0.25 0.25 0.64\nNa\n0.75 0.75 0.36\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nAs\n0.25 0.25 0.20\nAs\n0.75 0.75 0.80", + "slices": "Na Na Mn Mn As As 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMg (2f) [O][Mg][O].[O].[O].[O].[O]\nO (4g) [Mg]O[W].[Mg]\nO (4g) [Mg]O[W]1O[W](O1)([O])[O]", + "composition": "Mg2O8W2", + "cif_symmetrized": "data_MgWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.53\n_cell_length_b 5.56\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 153.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.5 0.37 0.25 1.0\n W W1 2 0.0 0.15 0.75 1.0\n O O2 4 0.19 0.12 0.15 1.0\n O O3 4 0.28 0.36 0.82 1.0\n", + "cif_p1": "data_MgWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.61\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 153.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.25 0.63 1.0\n Mg Mg1 1 0.5 0.75 0.37 1.0\n W W2 1 0.0 0.25 0.15 1.0\n W W3 1 0.0 0.75 0.85 1.0\n O O4 1 0.28 0.68 0.64 1.0\n O O5 1 0.28 0.18 0.36 1.0\n O O6 1 0.72 0.32 0.36 1.0\n O O7 1 0.81 0.65 0.12 1.0\n O O8 1 0.19 0.35 0.88 1.0\n O O9 1 0.19 0.85 0.12 1.0\n O O10 1 0.72 0.82 0.64 1.0\n O O11 1 0.81 0.15 0.88 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nW 1 3.8 2 89\nW 1 3.2 2 75 3 -87\nO 4 1.8 2 12 1 9\nO 3 1.8 1 12 5 172\nO 1 2.1 2 42 5 -180\nO 2 2.1 7 73 5 179\nO 4 2.0 1 41 5 -176\nO 2 2.1 5 93 8 108\nO 2 2.1 5 90 8 -96\nO 1 2.1 7 93 9 -108", + "mbid": "mb-log-kvrh-08881", + "atom_sequences": "Mg Mg W W O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg W W O O O O O O O O 5.53 5.61 5.56 90 90 62", + "crystal_text_llm": "5.5 5.6 5.6\n90 90 62\nMg\n0.50 0.25 0.63\nMg\n0.50 0.75 0.37\nW\n0.00 0.25 0.15\nW\n0.00 0.75 0.85\nO\n0.28 0.68 0.64\nO\n0.28 0.18 0.36\nO\n0.72 0.32 0.36\nO\n0.81 0.65 0.12\nO\n0.19 0.35 0.88\nO\n0.19 0.85 0.12\nO\n0.72 0.82 0.64\nO\n0.81 0.15 0.88", + "slices": "Mg Mg W W O O O O O O O O 0 5 o o o 0 8 o o o 0 4 o o o 0 11 o o o 0 10 o - o 0 6 o o o 1 4 o o o 1 5 o + o 1 9 o o o 1 7 o o o 1 6 o o o 1 10 o o o 2 11 - o - 2 7 - o o 2 6 - o o 2 9 o - o 2 5 o o o 2 8 o o - 3 7 - o + 3 10 - o o 3 11 - + o 3 4 o o o 3 8 o o o 3 9 o o + 7 8 + o - 9 11 - + - " + }, + { + "local_env": "P-1\nBi (2i) [O][Bi]([O])[O].[O].[O].[O]\nBi (2i) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nO (2i) [O][Bi]1O[Bi]O[Zr](O1)([O])[O].[Bi]\nO (2i) [O][Bi]O[Zr]([O])[O].[Bi]\nO (2i) [O][Zr@]12O[Bi]O[Bi](O1)O2.[Bi]\nO (2i) [O][Zr](O[Bi])O[Bi][O]\nZr (2i) [O][Zr]([O])([O])([O])([O])[O]\nZr (2i) [O][Zr]([O])([O])([O])([O])[O]\nO (2i) [O][Zr]O[Bi]O[Zr]\nO (2i) [O][Zr]O[Zr].[Bi]\nO (2i) [O][Zr]O[Zr]O[Bi]\nO (2i) [Zr]O[Zr]O[Bi]", + "composition": "Bi4O16Zr4", + "cif_symmetrized": "data_ZrBiO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.5\n_cell_length_b 7.84\n_cell_length_c 7.86\n_cell_angle_alpha 97.84\n_cell_angle_beta 91.38\n_cell_angle_gamma 92.81\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr4 Bi4 O16'\n_cell_volume 335.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.22 0.67 0.36 1.0\n Zr Zr1 2 0.26 0.17 0.33 1.0\n Bi Bi2 2 0.25 0.64 0.86 1.0\n Bi Bi3 2 0.28 0.15 0.82 1.0\n O O4 2 0.01 0.68 0.11 1.0\n O O5 2 0.08 0.91 0.81 1.0\n O O6 2 0.09 0.18 0.57 1.0\n O O7 2 0.1 0.42 0.32 1.0\n O O8 2 0.4 0.93 0.32 1.0\n O O9 2 0.41 0.17 0.08 1.0\n O O10 2 0.42 0.69 0.59 1.0\n O O11 2 0.5 0.39 0.82 1.0\n", + "cif_p1": "data_ZrBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 5.5\n_cell_length_c 7.84\n_cell_angle_alpha 87.19\n_cell_angle_beta 82.16\n_cell_angle_gamma 91.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr4 Bi4 O16'\n_cell_volume 335.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.36 0.22 0.33 1.0\n Zr Zr1 1 0.33 0.26 0.83 1.0\n Zr Zr2 1 0.67 0.74 0.17 1.0\n Zr Zr3 1 0.64 0.78 0.67 1.0\n Bi Bi4 1 0.18 0.72 0.15 1.0\n Bi Bi5 1 0.14 0.75 0.64 1.0\n Bi Bi6 1 0.86 0.25 0.36 1.0\n Bi Bi7 1 0.82 0.28 0.85 1.0\n O O8 1 0.11 0.01 0.32 1.0\n O O9 1 0.18 0.5 0.39 1.0\n O O10 1 0.08 0.41 0.83 1.0\n O O11 1 0.32 0.4 0.07 1.0\n O O12 1 0.19 0.92 0.91 1.0\n O O13 1 0.32 0.1 0.58 1.0\n O O14 1 0.43 0.91 0.18 1.0\n O O15 1 0.59 0.42 0.31 1.0\n O O16 1 0.41 0.58 0.69 1.0\n O O17 1 0.57 0.09 0.82 1.0\n O O18 1 0.68 0.9 0.42 1.0\n O O19 1 0.81 0.08 0.09 1.0\n O O20 1 0.68 0.6 0.93 1.0\n O O21 1 0.92 0.59 0.17 1.0\n O O22 1 0.82 0.5 0.61 1.0\n O O23 1 0.89 0.99 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 3.9\nZr 1 3.8 2 101\nZr 2 3.8 3 40 1 -180\nBi 1 3.5 3 65 4 108\nBi 2 3.5 5 36 4 79\nBi 3 3.5 1 66 4 71\nBi 4 3.5 7 59 2 66\nO 1 2.3 5 88 2 99\nO 1 2.1 5 37 6 20\nO 2 2.2 6 40 10 -106\nO 5 2.2 1 40 10 -164\nO 6 2.4 11 79 4 -68\nO 1 2.0 2 22 9 -47\nO 3 2.1 5 27 12 171\nO 1 2.1 3 25 7 13\nO 4 2.1 2 25 6 -13\nO 2 2.1 8 27 14 53\nO 4 2.0 3 22 15 -77\nO 7 2.4 16 75 1 72\nO 8 2.2 4 40 17 -87\nO 3 2.2 7 40 16 -166\nO 4 2.1 8 37 7 -20\nO 4 2.3 23 81 19 -84", + "mbid": "mb-log-kvrh-08884", + "atom_sequences": "Zr Zr Zr Zr Bi Bi Bi Bi O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Zr Zr Bi Bi Bi Bi O O O O O O O O O O O O O O O O 7.86 5.5 7.84 87 82 91", + "crystal_text_llm": "7.9 5.5 7.8\n87 82 91\nZr\n0.36 0.22 0.33\nZr\n0.33 0.26 0.83\nZr\n0.67 0.74 0.17\nZr\n0.64 0.78 0.67\nBi\n0.18 0.72 0.15\nBi\n0.14 0.75 0.64\nBi\n0.86 0.25 0.36\nBi\n0.82 0.28 0.85\nO\n0.11 0.01 0.32\nO\n0.18 0.50 0.39\nO\n0.08 0.41 0.83\nO\n0.32 0.40 0.07\nO\n0.19 0.92 0.91\nO\n0.32 0.10 0.58\nO\n0.43 0.91 0.18\nO\n0.59 0.42 0.31\nO\n0.41 0.58 0.69\nO\n0.57 0.09 0.82\nO\n0.68 0.90 0.42\nO\n0.81 0.08 0.09\nO\n0.68 0.60 0.93\nO\n0.92 0.59 0.17\nO\n0.82 0.50 0.61\nO\n0.89 0.99 0.68", + "slices": "Zr Zr Zr Zr Bi Bi Bi Bi O O O O O O O O O O O O O O O O 0 8 o o o 0 13 o o o 0 11 o o o 0 9 o o o 0 14 o - o 0 15 o o o 1 13 o o o 1 12 o - o 1 10 o o o 1 11 o o + 1 17 o o o 1 16 o o o 2 15 o o o 2 14 o o o 2 20 o o - 2 21 o o o 2 19 o + o 2 18 o o o 3 16 o o o 3 17 o + o 3 22 o o o 3 20 o o o 3 18 o o o 3 23 o o o 4 21 - o o 4 8 o + o 4 11 o o o 4 9 o o o 4 12 o o - 4 14 o o o 5 10 o o o 5 23 - o o 5 9 o o o 5 16 o o o 5 13 o + o 5 12 o o o 6 19 o o o 6 18 o - o 6 15 o o o 6 22 o o o 6 8 + o o 6 21 o o o 7 17 o o o 7 19 o o + 7 22 o o o 7 20 o o o 7 23 o - o 7 10 + o o 8 14 o - o 9 11 o o o 17 23 o - o 20 22 o o o " + }, + { + "local_env": "P4/mbm\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (2b) [Nb]O[Nb]([Na])([Na])([Na])[Na]\nNa (2c) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4g) [Nb]O[Nb]([Na])[Na]", + "composition": "Na2Nb2O6", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 124.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.5 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.2 0.7 0.0 1.0\n O O3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 124.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.5 0.5 0.0 1.0\n Na Na7 1 0.5 0.0 0.5 1.0\n Nb Nb8 1 0.0 0.5 0.5 1.0\n Nb Nb9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.7 0.8 1.0\n O O1 1 0.0 0.2 0.7 1.0\n O O2 1 0.0 0.8 0.3 1.0\n O O3 1 0.0 0.3 0.2 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Na\nNa 1 3.9\nNb 1 3.4 2 55\nNb 1 3.4 2 55 3 -89\nO 3 2.0 2 117 1 -129\nO 3 2.0 2 47 5 -63\nO 3 2.0 5 90 1 -53\nO 3 2.0 4 12 1 46\nO 4 2.0 1 54 2 -60\nO 3 2.0 1 54 2 60", + "mbid": "mb-log-kvrh-08894", + "atom_sequences": "Na Na Nb Nb O O O O O O", + "atom_sequences_plusplus": "Na Na Nb Nb O O O O O O 4.02 5.57 5.57 90 90 90", + "crystal_text_llm": "4.0 5.6 5.6\n90 90 90\nNa\n0.50 0.50 0.00\nNa\n0.50 0.00 0.50\nNb\n0.00 0.50 0.50\nNb\n0.00 0.00 0.00\nO\n0.00 0.70 0.80\nO\n0.00 0.20 0.70\nO\n0.00 0.80 0.30\nO\n0.00 0.30 0.20\nO\n0.50 0.00 0.00\nO\n0.50 0.50 0.50", + "slices": "Na Na Nb Nb O O O O O O 0 5 o o - 0 5 + o - 0 7 o o o 0 7 + o o 0 4 o o - 0 4 + o - 0 6 o o o 0 6 + o o 0 8 o o o 0 8 o + o 0 9 o o - 0 9 o o o 1 6 o - o 1 6 + - o 1 4 o - o 1 4 + - o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 9 o - o 1 9 o o o 1 8 o o o 1 8 o o + 2 9 - o o 2 9 o o o 2 7 o o o 2 5 o o o 2 6 o o o 2 4 o o o 3 8 - o o 3 8 o o o 3 4 o - - 3 6 o - o 3 5 o o - 3 7 o o o " + }, + { + "local_env": "Cc\nO (2a) O=[Zr]\nZr (2a) [O][Zr]([O])([O])([O])[O]\nRb (2a) [Rb]O[Rb].[O].[O].[O].[O]\nRb (2a) [Rb]O[Rb].[O][Rb].[O].[O].[O].[O].[O].[O]\nO (2a) [Zr]O[Zr].[Rb][Rb]\nO (2a) [Zr]O[Zr].[Rb][Rb]", + "composition": "O6Rb4Zr2", + "cif_symmetrized": "data_Rb2ZrO3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 6.78\n_cell_length_b 13.04\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 98.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Rb2ZrO3\n_chemical_formula_sum 'Rb8 Zr4 O12'\n_cell_volume 520.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.01 0.24 0.48 1.0\n Rb Rb1 4 0.47 0.09 0.48 1.0\n Zr Zr2 4 0.46 0.45 0.46 1.0\n O O3 4 0.16 0.02 0.72 1.0\n O O4 4 0.27 0.47 0.73 1.0\n O O5 4 0.43 0.3 0.43 1.0\n", + "cif_p1": "data_Rb2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.35\n_cell_length_b 7.35\n_cell_length_c 5.96\n_cell_angle_alpha 85.91\n_cell_angle_beta 94.09\n_cell_angle_gamma 54.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2ZrO3\n_chemical_formula_sum 'Rb4 Zr2 O6'\n_cell_volume 260.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.62 0.56 0.52 1.0\n Rb Rb1 1 0.24 0.25 0.52 1.0\n Rb Rb2 1 0.44 0.38 0.02 1.0\n Rb Rb3 1 0.75 0.76 0.02 1.0\n Zr Zr4 1 0.99 0.91 0.54 1.0\n Zr Zr5 1 0.09 0.01 0.04 1.0\n O O6 1 0.26 0.81 0.77 1.0\n O O7 1 0.19 0.74 0.27 1.0\n O O8 1 0.87 0.73 0.57 1.0\n O O9 1 0.82 0.13 0.78 1.0\n O O10 1 0.27 0.13 0.07 1.0\n O O11 1 0.87 0.18 0.28 1.0\n", + "zmatrix": "Rb\nRb 1 4.5\nRb 2 3.8 1 53\nRb 1 3.7 3 75 2 -173\nZr 4 3.9 1 77 3 -176\nZr 2 3.9 3 76 1 -175\nO 1 2.8 2 73 3 135\nO 1 2.8 3 48 7 -24\nO 5 2.0 1 9 4 -132\nO 1 2.8 2 61 7 108\nO 6 2.0 3 9 2 -57\nO 3 2.8 1 49 10 -53", + "mbid": "mb-log-kvrh-08896", + "atom_sequences": "Rb Rb Rb Rb Zr Zr O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Zr Zr O O O O O O 7.35 7.35 5.96 85 94 54", + "crystal_text_llm": "7.4 7.4 6.0\n85 94 54\nRb\n0.62 0.56 0.52\nRb\n0.24 0.25 0.52\nRb\n0.44 0.38 0.02\nRb\n0.75 0.76 0.02\nZr\n0.99 0.91 0.54\nZr\n0.09 0.01 0.04\nO\n0.26 0.81 0.77\nO\n0.19 0.74 0.27\nO\n0.87 0.73 0.57\nO\n0.82 0.13 0.78\nO\n0.27 0.13 0.07\nO\n0.87 0.18 0.28", + "slices": "Rb Rb Rb Rb Zr Zr O O O O O O 0 9 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 8 o o o 0 1 + o o 0 3 o o + 0 3 o o o 1 10 o o o 1 10 o o + 1 5 o o o 1 5 o o + 1 11 - o o 1 6 o - o 1 4 - - o 1 8 - o o 1 8 o - o 1 7 o o o 1 2 o o o 1 2 o o + 2 10 o o o 2 7 o o o 2 9 o o - 2 11 o o o 2 6 o o - 2 3 o - o 3 6 o o - 3 10 o + o 3 10 + o o 3 8 o o - 3 8 o o o 3 7 + o o 3 9 o + - 3 4 o o - 3 4 o o o 3 5 + + o 4 8 o o o 4 9 o + o 4 7 + o o 4 6 + o o 4 11 o + o 5 7 o - o 5 9 - o - 5 11 - o o 5 6 o - - 5 10 o o o " + }, + { + "local_env": "P6_3/mmc\nPb (2c) [Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]", + "composition": "Pb2", + "cif_symmetrized": "data_Pb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb2\n_cell_volume 63.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb\n_chemical_formula_sum Pb2\n_cell_volume 63.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.33 0.67 0.25 1.0\n Pb Pb1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Pb\nPb 1 3.6", + "mbid": "mb-log-kvrh-08899", + "atom_sequences": "Pb Pb", + "atom_sequences_plusplus": "Pb Pb 3.55 3.55 5.84 90 90 120", + "crystal_text_llm": "3.5 3.5 5.8\n90 90 119\nPb\n0.33 0.67 0.25\nPb\n0.67 0.33 0.75", + "slices": "Pb Pb 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nCa (1b) [Bi][Ca][Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (3d) [Bi][Ca][Bi][Ca][Bi].[Bi][Ca][Bi].[Bi][Ca][Bi].[Bi].[Bi]", + "composition": "Bi3Ca", + "cif_symmetrized": "data_CaBi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaBi3\n_chemical_formula_sum 'Ca1 Bi3'\n_cell_volume 124.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Bi Bi1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CaBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 90.01\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBi3\n_chemical_formula_sum 'Ca1 Bi3'\n_cell_volume 124.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 1.0 1.0 1.0 1.0\n Bi Bi1 1 0.0 0.5 0.5 1.0\n Bi Bi2 1 0.5 0.0 0.5 1.0\n Bi Bi3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ca\nBi 1 6.1\nBi 2 3.5 1 73\nBi 3 3.5 2 60 1 -80", + "mbid": "mb-log-kvrh-08902", + "atom_sequences": "Ca Bi Bi Bi", + "atom_sequences_plusplus": "Ca Bi Bi Bi 5.0 5.0 5.0 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nCa\n1.00 1.00 1.00\nBi\n0.00 0.50 0.50\nBi\n0.50 0.00 0.50\nBi\n0.50 0.50 0.00", + "slices": "Ca Bi Bi Bi 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 1 + + o 0 1 + + + 0 1 + o o 0 1 + o + 0 2 o + o 0 2 o + + 0 2 + + o 0 2 + + + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o o o 2 3 o o + 2 3 o - o 2 3 o - + " + }, + { + "local_env": "P4/nmm\nO (2a) S1[Zr@]23S[Zr@]41O[Zr]15(O3)O[Zr](O2)(O4)(S1)S5\nS (2c) O1[Zr@]23O[Zr@]45[S]673[Zr@]31O[Zr@@]7(O4)S[Zr]6(S2)(S3)S5\nZr (2c) [O][Zr]([S])([S])([O])([O])[O].[S].[S].[S]", + "composition": "O2S2Zr2", + "cif_symmetrized": "data_ZrSO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrSO\n_chemical_formula_sum 'Zr2 S2 O2'\n_cell_volume 84.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.8 1.0\n S S1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrSO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSO\n_chemical_formula_sum 'Zr2 S2 O2'\n_cell_volume 84.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.75 0.75 0.8 1.0\n Zr Zr5 1 0.25 0.25 0.2 1.0\n S S2 1 0.25 0.25 0.63 1.0\n S S3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 4.7\nS 2 2.8 1 33\nS 1 2.8 2 33 3 180\nO 2 2.2 4 73 3 -143\nO 2 2.2 5 71 4 77", + "mbid": "mb-log-kvrh-08906", + "atom_sequences": "Zr Zr S S O O", + "atom_sequences_plusplus": "Zr Zr S S O O 3.63 3.63 6.41 90 90 90", + "crystal_text_llm": "3.6 3.6 6.4\n90 90 90\nZr\n0.75 0.75 0.80\nZr\n0.25 0.25 0.20\nS\n0.25 0.25 0.63\nS\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Zr Zr S S O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P6/mmm\nU (1a) [Si]1=[Si][Si]2[U]345([Si]1[Si][Si]23)[Si]1[Si]=[Si][Si]5[Si]4[Si]1\nSi (2d) [U]1234[U]567[Si]891[U]1%104[U]4%11%123[Si]325[U]2574[U]4681[Si]9%1132[Si]%10%1254", + "composition": "Si2U", + "cif_symmetrized": "data_USi2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural USi2\n_chemical_formula_sum 'U1 Si2'\n_cell_volume 53.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_USi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USi2\n_chemical_formula_sum 'U1 Si2'\n_cell_volume 53.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "U\nSi 1 3.0\nSi 2 2.3 1 67", + "mbid": "mb-log-kvrh-08908", + "atom_sequences": "U Si Si", + "atom_sequences_plusplus": "U Si Si 4.02 4.02 3.85 90 90 120", + "crystal_text_llm": "4.0 4.0 3.8\n90 90 119\nU\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "U Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Ni]12[Ge]3[Ni@]45[Ge@]61[Ni]178[Ni]9%106[Ni]6%11%12[Ge@]%132[Ni@@]23[Ni]3%145([Ni]196%13)[Ge@@]47[Ni@@]%14([Ge@]%1123)[Ge@@]8%10%12\nNi (2c) [Ni]1[Ni@]23[Ge@]45[Ni@@]67[Ge@@]81[Ni]1[Ge@]92[Ni]2%1048[Ge@]43[Ni@@]56[Ge@]7%10[Ni]1924\nGe (2d) [Ni]12[Ni@]34[Ni]567[Ni@]82[Ni]29%10[Ni@]%111[Ni]1%123[Ni@]45[Ni@]([Ni@@]2%111)([Ni@@]689)[Ge@@]7%10%12", + "composition": "Ge2Ni4", + "cif_symmetrized": "data_Ni2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ni2Ge\n_chemical_formula_sum 'Ni4 Ge2'\n_cell_volume 70.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Ni Ni1 2 0.33 0.67 0.25 1.0\n Ge Ge2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ni2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2Ge\n_chemical_formula_sum 'Ni4 Ge2'\n_cell_volume 70.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.67 0.33 0.75 1.0\n Ni Ni3 1 0.33 0.67 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.25 1.0\n Ge Ge5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nNi 1 2.6 2 119\nNi 1 2.6 2 61 3 60\nGe 4 2.3 3 48 1 -90\nGe 3 2.3 4 48 1 -90", + "mbid": "mb-log-kvrh-08923", + "atom_sequences": "Ni Ni Ni Ni Ge Ge", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ge Ge 4.01 4.01 5.09 90 90 120", + "crystal_text_llm": "4.0 4.0 5.1\n90 90 120\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.75\nNi\n0.33 0.67 0.25\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75", + "slices": "Ni Ni Ni Ni Ge Ge 0 3 - - o 0 3 o o o 0 3 o - o 0 5 - - o 0 5 o o o 0 5 o - o 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 5 - - - 1 5 o o - 1 5 o - - 1 3 - - o 1 3 o o o 1 3 o - o 1 2 - o - 1 2 - - - 1 2 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o o 2 4 o o + 3 4 - o o 3 4 o + o 3 4 o o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "Pnma\nRu (4c) [Ru]12345[Si@]67[Ru@@]89[Ru]%10%11%121[Ru]1%13%145[Si@]5%11[Ru@@]6%10[Si]6%102[Ru]2%114([Si]38([Ru@@]762)[Ru@@]%14%11[Si@@]9%121)[Ru@]%135%10\nSi (4c) [Ru]12[Ru]3[Ru]456[Ru]782[Si]29%104[Ru]4%111[Ru]132[Ru]24[Ru]79%11[Ru]58[Ru]6%1012\nRu (4c) [Si]12[Ru@@]34[Ru@]56[Si]783[Ru@]31[Ru@]17[Si]796[Ru]6%10%118[Ru]8%122[Si]246[Ru]4%11%12([Si]3%108[Ru@@]194)[Ru@@]572", + "composition": "Ru8Si4", + "cif_symmetrized": "data_SiRu2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.32\n_cell_length_b 4.03\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiRu2\n_chemical_formula_sum 'Si4 Ru8'\n_cell_volume 160.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.2 0.75 0.4 1.0\n Ru Ru1 4 0.02 0.75 0.71 1.0\n Ru Ru2 4 0.17 0.75 0.06 1.0\n", + "cif_p1": "data_SiRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 5.32\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRu2\n_chemical_formula_sum 'Si4 Ru8'\n_cell_volume 160.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.75 0.2 0.6 1.0\n Si Si1 1 0.75 0.7 0.9 1.0\n Si Si2 1 0.25 0.8 0.4 1.0\n Si Si3 1 0.25 0.3 0.1 1.0\n Ru Ru4 1 0.75 0.67 0.56 1.0\n Ru Ru5 1 0.75 0.17 0.94 1.0\n Ru Ru6 1 0.25 0.33 0.44 1.0\n Ru Ru7 1 0.25 0.83 0.06 1.0\n Ru Ru8 1 0.75 0.52 0.21 1.0\n Ru Ru9 1 0.75 0.02 0.29 1.0\n Ru Ru10 1 0.25 0.48 0.79 1.0\n Ru Ru11 1 0.25 0.98 0.71 1.0\n", + "zmatrix": "Si\nSi 1 3.5\nSi 1 4.0 2 69\nSi 3 3.5 1 69 2 -180\nRu 3 2.5 1 35 2 43\nRu 1 2.5 2 54 5 180\nRu 1 2.5 3 35 4 -43\nRu 3 2.5 4 54 7 180\nRu 4 2.5 5 33 7 -160\nRu 1 2.5 9 53 7 90\nRu 2 2.5 7 33 5 160\nRu 3 2.5 11 53 5 -90", + "mbid": "mb-log-kvrh-08927", + "atom_sequences": "Si Si Si Si Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Si Si Si Si Ru Ru Ru Ru Ru Ru Ru Ru 4.03 5.32 7.47 90 90 90", + "crystal_text_llm": "4.0 5.3 7.5\n90 90 90\nSi\n0.75 0.20 0.60\nSi\n0.75 0.70 0.90\nSi\n0.25 0.80 0.40\nSi\n0.25 0.30 0.10\nRu\n0.75 0.67 0.56\nRu\n0.75 0.17 0.94\nRu\n0.25 0.33 0.44\nRu\n0.25 0.83 0.06\nRu\n0.75 0.52 0.21\nRu\n0.75 0.02 0.29\nRu\n0.25 0.48 0.79\nRu\n0.25 0.98 0.71", + "slices": "Si Si Si Si Ru Ru Ru Ru Ru Ru Ru Ru 0 11 o - o 0 11 + - o 0 6 o o o 0 6 + o o 0 10 o o o 0 10 + o o 0 9 o o o 0 4 o - o 0 4 o o o 0 5 o o o 1 10 o o o 1 10 + o o 1 11 o o o 1 11 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 8 o o + 1 5 o o o 1 5 o + o 2 8 - o o 2 8 o o o 2 4 - o o 2 4 o o o 2 9 - + o 2 9 o + o 2 6 o o o 2 6 o + o 2 7 o o o 2 11 o o o 3 5 - o - 3 5 o o - 3 9 - o o 3 9 o o o 3 8 - o o 3 8 o o o 3 7 o - o 3 7 o o o 3 10 o o - 3 6 o o o 4 6 o o o 4 6 + o o 4 10 o o o 4 10 + o o 4 11 o o o 4 11 + o o 4 8 o o o 4 9 o + o 5 11 o - o 5 11 + - o 5 7 o - + 5 7 + - + 5 10 o o o 5 10 + o o 5 9 o o + 5 8 o o + 6 9 - o o 6 9 o o o 6 8 - o o 6 8 o o o 6 11 o - o 6 10 o o o 7 8 - o o 7 8 o o o 7 9 - + o 7 9 o + o 7 10 o o - 7 11 o o - 8 9 o o o 8 9 o + o 10 11 o - o 10 11 o o o " + }, + { + "local_env": "Pm-3m\nGa (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ga]1\nMg (3c) [Ga]1[Mg][Mg][Mg][Mg][Ga][Mg][Ga][Mg]1.[Mg][Ga]1[Mg][Mg]1", + "composition": "GaMg3", + "cif_symmetrized": "data_Mg3Ga\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mg3Ga\n_chemical_formula_sum 'Mg3 Ga1'\n_cell_volume 82.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg3Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ga\n_chemical_formula_sum 'Mg3 Ga1'\n_cell_volume 82.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.5 1.0\n Ga Ga3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.1 2 60\nGa 1 3.1 2 60 3 -71", + "mbid": "mb-log-kvrh-08934", + "atom_sequences": "Mg Mg Mg Ga", + "atom_sequences_plusplus": "Mg Mg Mg Ga 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nMg\n0.50 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nGa\n0.00 0.00 0.00", + "slices": "Mg Mg Mg Ga 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "I4/mcm\nPt (2a) [Pb][Pt]12([Pb])[Pb][Pt]342([Pb]1)[Pb][Pt]4([Pb]3)([Pb])[Pb]\nPb (4h) [Pb]1[Pb][Pt]2345[Pb][Pt]6781[Pb][Pt]19%108[Pb]6[Pb]4[Pt]5([Pb@@]271)([Pb]3)([Pb]%10)[Pb][Pb]9.[Pb]", + "composition": "Pb4Pt2", + "cif_symmetrized": "data_PtPb2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural PtPb2\n_chemical_formula_sum 'Pt4 Pb8'\n_cell_volume 294.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 4 0.0 0.0 0.25 1.0\n Pb Pb1 8 0.16 0.66 0.5 1.0\n", + "cif_p1": "data_PtPb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 5.81\n_cell_angle_alpha 104.59\n_cell_angle_beta 104.59\n_cell_angle_gamma 119.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPb2\n_chemical_formula_sum 'Pt2 Pb4'\n_cell_volume 147.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.25 0.25 0.0 1.0\n Pt Pt1 1 0.75 0.75 0.0 1.0\n Pb Pb2 1 0.66 0.16 0.82 1.0\n Pb Pb3 1 0.16 0.34 0.5 1.0\n Pb Pb4 1 0.84 0.66 0.5 1.0\n Pb Pb5 1 0.34 0.84 0.18 1.0\n", + "zmatrix": "Pt\nPt 1 2.9\nPb 1 5.0 2 107\nPb 1 3.0 3 48 2 -114\nPb 1 3.0 2 61 4 -39\nPb 2 3.0 1 61 4 -51", + "mbid": "mb-log-kvrh-08939", + "atom_sequences": "Pt Pt Pb Pb Pb Pb", + "atom_sequences_plusplus": "Pt Pt Pb Pb Pb Pb 5.81 5.81 5.81 104 104 119", + "crystal_text_llm": "5.8 5.8 5.8\n104 104 119\nPt\n0.25 0.25 0.00\nPt\n0.75 0.75 0.00\nPb\n0.66 0.16 0.82\nPb\n0.16 0.34 0.50\nPb\n0.84 0.66 0.50\nPb\n0.34 0.84 0.18", + "slices": "Pt Pt Pb Pb Pb Pb 0 2 - o - 0 2 o o - 0 4 - - - 0 4 o o o 0 1 - - o 0 1 o o o 0 3 o o - 0 3 o o o 0 5 o o o 0 5 o - o 1 3 o o - 1 3 + + o 1 2 o + - 1 2 o o - 1 5 o o o 1 5 + o o 1 4 o o - 1 4 o o o 2 5 o - o 2 5 o - + 2 5 + o + 2 3 o - o 2 3 o o o 2 3 + o o 2 3 + o + 2 4 - - o 2 4 o o o 2 4 o o + 2 4 o - o 3 5 - - o 3 5 o o o 3 5 o o + 3 5 o - o 3 4 - o o 3 4 - - o 3 4 o o o 4 5 o - o 4 5 o o o 4 5 + o o 4 5 + o + " + }, + { + "local_env": "Pca2_1\nO (4a) [O][Hf](O[Hf](O[Hf]([O])[O])([O])[O])[O]\nHf (4a) [O][Hf]([O])([O])([O])([O])[O].[O]\nO (4a) [O][Hf]1O[Hf]2O[Hf@@]3(O[Hf@](O1)(O2)O3)[O]", + "composition": "Hf4O8", + "cif_symmetrized": "data_HfO2\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 5.27\n_cell_length_b 5.04\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf4 O8'\n_cell_volume 134.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.03 0.27 0.24 1.0\n O O1 4 0.13 0.07 0.88 1.0\n O O2 4 0.23 0.54 0.49 1.0\n", + "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.07\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf4 O8'\n_cell_volume 134.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.27 0.24 0.03 1.0\n Hf Hf1 1 0.27 0.74 0.47 1.0\n Hf Hf2 1 0.73 0.24 0.53 1.0\n Hf Hf3 1 0.73 0.74 0.97 1.0\n O O4 1 0.07 0.38 0.37 1.0\n O O5 1 0.07 0.88 0.13 1.0\n O O6 1 0.46 0.49 0.73 1.0\n O O7 1 0.46 0.99 0.77 1.0\n O O8 1 0.54 0.99 0.27 1.0\n O O9 1 0.54 0.49 0.23 1.0\n O O10 1 0.93 0.38 0.87 1.0\n O O11 1 0.93 0.88 0.63 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 2 3.5 1 62\nHf 3 3.4 2 62 1 180\nO 1 2.1 2 38 3 99\nO 2 2.1 5 82 1 70\nO 2 2.1 3 36 4 -42\nO 4 2.1 2 38 7 -156\nO 2 2.1 6 73 8 -54\nO 1 2.1 2 40 3 -43\nO 3 2.1 4 38 7 -142\nO 4 2.1 8 73 9 29", + "mbid": "mb-log-kvrh-08946", + "atom_sequences": "Hf Hf Hf Hf O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf O O O O O O O O 5.04 5.07 5.27 90 90 90", + "crystal_text_llm": "5.0 5.1 5.3\n90 90 90\nHf\n0.27 0.24 0.03\nHf\n0.27 0.74 0.47\nHf\n0.73 0.24 0.53\nHf\n0.73 0.74 0.97\nO\n0.07 0.38 0.37\nO\n0.07 0.88 0.13\nO\n0.46 0.49 0.73\nO\n0.46 0.99 0.77\nO\n0.54 0.99 0.27\nO\n0.54 0.49 0.23\nO\n0.93 0.38 0.87\nO\n0.93 0.88 0.63", + "slices": "Hf Hf Hf Hf O O O O O O O O 0 5 o - o 0 10 - o - 0 4 o o o 0 7 o - - 0 8 o - o 0 6 o o - 0 9 o o o 1 4 o o o 1 5 o o o 1 11 - o o 1 9 o o o 1 6 o o o 1 8 o o o 1 7 o o o 2 8 o - o 2 7 o - o 2 9 o o o 2 6 o o o 2 11 o - o 2 4 + o o 2 10 o o o 3 6 o o o 3 9 o o + 3 7 o o o 3 8 o o + 3 10 o o o 3 11 o o o 3 5 + o + 4 9 o o o 5 8 o o o 6 10 o o o 6 7 o - o 6 7 o o o 6 9 o o o 6 9 o o + 7 11 o o o 7 8 o o o 7 8 o o + 8 9 o o o 8 9 o + o " + }, + { + "local_env": "P1\nO (1a) [Fe]1[Fe]2[Fe]1[Fe]2.[Li]O[Fe]\nO (1a) [Fe][Fe][Fe]O[Fe]([Li])[Li]\nO (1a) [Li]O[Fe][Fe]12[Fe][Fe]2[Fe]1\nO (1a) [Li][Fe]O[Fe][Fe][Fe].[Li]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe3LiO4", + "cif_symmetrized": "data_LiFe3O4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.19\n_cell_length_b 3.06\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural LiFe3O4\n_chemical_formula_sum 'Li1 Fe3 O4'\n_cell_volume 79.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Fe Fe2 1 0.5 0.0 0.0 1.0\n Fe Fe3 1 0.5 0.5 0.5 1.0\n O O4 2 0.26 0.0 0.25 1.0\n O O5 2 0.26 0.5 0.77 1.0\n", + "cif_p1": "data_LiFe3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04\n_cell_length_b 3.06\n_cell_length_c 6.03\n_cell_angle_alpha 59.37\n_cell_angle_beta 91.95\n_cell_angle_gamma 120.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe3O4\n_chemical_formula_sum 'Li1 Fe3 O4'\n_cell_volume 79.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.01 0.5 1.0\n Fe Fe1 1 1.0 0.01 0.0 1.0\n Fe Fe2 1 0.5 0.01 0.0 1.0\n Fe Fe3 1 0.5 0.01 0.5 1.0\n O O4 1 0.25 0.01 0.24 1.0\n O O5 1 0.77 0.05 0.24 1.0\n O O6 1 0.22 0.97 0.76 1.0\n O O7 1 0.75 0.01 0.76 1.0\n", + "zmatrix": "Li\nFe 1 6.8\nFe 2 3.0 1 26\nFe 1 3.0 3 44 2 0\nO 4 2.1 3 45 1 0\nO 2 2.1 3 45 4 -3\nO 1 3.7 4 93 5 -145\nO 4 2.1 6 90 5 180", + "mbid": "mb-log-kvrh-08968", + "atom_sequences": "Li Fe Fe Fe O O O O", + "atom_sequences_plusplus": "Li Fe Fe Fe O O O O 6.04 3.06 6.03 59 91 120", + "crystal_text_llm": "6.0 3.1 6.0\n59 91 120\nLi\n0.00 0.01 0.50\nFe\n1.00 0.01 0.00\nFe\n0.50 0.01 0.00\nFe\n0.50 0.01 0.50\nO\n0.25 0.01 0.24\nO\n0.77 0.05 0.24\nO\n0.22 0.97 0.76\nO\n0.75 0.01 0.76", + "slices": "Li Fe Fe Fe O O O O 0 7 - - o 0 7 - o o 0 5 - o o 0 6 o - o 0 4 o + o 0 4 o o o 1 7 o o - 1 6 + o - 1 6 + - - 1 5 o o o 1 5 o - o 1 4 + o o 2 4 o - o 2 4 o o o 2 6 o - - 2 7 o o - 2 7 o + - 2 5 o o o 3 4 o o o 3 6 o - o 3 6 o o 3 5 o + o 3 5 o o o 3 7 o o o " + }, + { + "local_env": "P4/mmm\nIn (1a) [In]12[Pd]345[Pd@]67[Pd]891[Pd]1%102[Pd@]58[Pd@@]24[Pd@]4%10[Pd@]51[Pd@@]79[Pd@@]15[Pd@]36[Pd@]241\nPd (1c) [Pd]1[Pd@@]23[In]4[Pd]567[Pd]89%103[Pd]3%111[Pd]128[In]%11[Pd]2%10([Pd]469[In]12)[Pd]7[In]53\nPd (2e) [Pd]1[Pd@]23[Pd]4[Pd@@]51[In]1[Pd]6784[In]2[Pd@]2([In]36)[Pd@@]37[In]5[Pd@]13[Pd]82", + "composition": "InPd3", + "cif_symmetrized": "data_InPd3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural InPd3\n_chemical_formula_sum 'In1 Pd3'\n_cell_volume 66.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Pd Pd1 2 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_InPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPd3\n_chemical_formula_sum 'In1 Pd3'\n_cell_volume 66.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "In\nPd 1 2.9\nPd 1 2.8 2 60\nPd 1 2.8 2 60 3 -72", + "mbid": "mb-log-kvrh-08973", + "atom_sequences": "In Pd Pd Pd", + "atom_sequences_plusplus": "In Pd Pd Pd 3.97 4.09 4.09 90 90 90", + "crystal_text_llm": "4.0 4.1 4.1\n90 90 90\nIn\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "In Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (4f) O1[Ti]2[Ti]1[Ti]2.[Li][Li].[Li]", + "composition": "Li2O4Ti2", + "cif_symmetrized": "data_LiTiO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 10.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiTiO2\n_chemical_formula_sum 'Li2 Ti2 O4'\n_cell_volume 73.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ti Ti1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.87 1.0\n", + "cif_p1": "data_LiTiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 2.88\n_cell_length_c 10.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 30.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiO2\n_chemical_formula_sum 'Li2 Ti2 O4'\n_cell_volume 73.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 1.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Ti Ti2 1 0.67 1.0 0.25 1.0\n Ti Ti3 1 0.33 0.0 0.75 1.0\n O O4 1 0.67 0.0 0.87 1.0\n O O5 1 0.67 0.0 0.63 1.0\n O O6 1 0.33 1.0 0.13 1.0\n O O7 1 0.33 1.0 0.37 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nTi 2 6.5 1 113\nTi 2 3.0 1 33 3 14\nO 4 2.1 1 86 2 -180\nO 4 2.1 5 73 2 0\nO 3 2.1 6 94 2 -5\nO 3 2.1 7 73 6 -17", + "mbid": "mb-log-kvrh-08974", + "atom_sequences": "Li Li Ti Ti O O O O", + "atom_sequences_plusplus": "Li Li Ti Ti O O O O 4.98 2.88 10.23 90 90 30", + "crystal_text_llm": "5.0 2.9 10.2\n90 90 30\nLi\n0.00 0.00 1.00\nLi\n0.00 0.00 0.50\nTi\n0.67 1.00 0.25\nTi\n0.33 0.00 0.75\nO\n0.67 0.00 0.87\nO\n0.67 0.00 0.63\nO\n0.33 1.00 0.13\nO\n0.33 1.00 0.37", + "slices": "Li Li Ti Ti O O O O 0 6 o + 0 6 - o + 0 6 o - + 0 4 - o o 0 4 o - o 0 4 - + o 1 7 o o 1 7 - o o 1 7 o - o 1 5 - o o 1 5 o - o 1 5 - + o 2 6 o o o 2 6 + - o 2 6 o + o 2 7 o o o 2 7 + - o 2 7 o + o 3 5 o - o 3 5 - + o 3 5 o o o 3 4 o - o 3 4 - + o 3 4 o o o 4 5 o o o 6 7 o o o " + }, + { + "local_env": "Cm\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])[O]\nO (1a) [Ti]O[Ti].[V][V]\nO (1a) [Ti]O[V]\nO (1a) [Ti]O[V].[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V].[Ti]\nO (1a) [V]O[V].[Ti][V]\nO (1a) [V]O[V].[V]\nO (1a) [V]O[V].[V]", + "composition": "O8TiV3", + "cif_symmetrized": "data_TiV3O8\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 12.28\n_cell_length_b 3.76\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural TiV3O8\n_chemical_formula_sum 'Ti2 V6 O16'\n_cell_volume 290.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.19 0.5 0.28 1.0\n V V1 2 0.1 0.5 0.7 1.0\n V V2 2 0.3 0.0 0.73 1.0\n V V3 2 0.4 0.0 0.31 1.0\n O O4 2 0.06 0.5 0.37 1.0\n O O5 2 0.13 0.5 0.0 1.0\n O O6 2 0.14 0.0 0.71 1.0\n O O7 2 0.24 0.0 0.34 1.0\n O O8 2 0.26 0.5 0.65 1.0\n O O9 2 0.37 0.0 1.0 1.0\n O O10 2 0.37 0.5 0.3 1.0\n O O11 2 0.44 0.0 0.62 1.0\n", + "cif_p1": "data_TiV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 6.57\n_cell_angle_alpha 73.76\n_cell_angle_beta 106.24\n_cell_angle_gamma 145.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiV3O8\n_chemical_formula_sum 'Ti1 V3 O8'\n_cell_volume 145.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.69 0.31 0.28 1.0\n V V1 1 0.4 0.6 0.31 1.0\n V V2 1 0.6 0.4 0.7 1.0\n V V3 1 0.3 0.7 0.73 1.0\n O O4 1 0.14 0.86 0.71 1.0\n O O5 1 0.24 0.76 0.34 1.0\n O O6 1 0.37 0.63 1.0 1.0\n O O7 1 0.44 0.56 0.62 1.0\n O O8 1 0.56 0.44 0.37 1.0\n O O9 1 0.63 0.37 0.0 1.0\n O O10 1 0.76 0.24 0.65 1.0\n O O11 1 0.87 0.13 0.3 1.0\n", + "zmatrix": "Ti\nV 1 3.7\nV 2 3.0 1 58\nV 2 3.3 3 72 1 180\nO 4 1.9 2 123 3 180\nO 2 2.1 4 47 5 0\nO 4 1.7 5 103 3 180\nO 3 1.8 2 40 4 0\nO 1 1.9 2 14 3 0\nO 1 1.8 9 102 2 0\nO 3 2.1 1 46 9 -180\nO 1 2.1 10 98 11 -180", + "mbid": "mb-log-kvrh-08985", + "atom_sequences": "Ti V V V O O O O O O O O", + "atom_sequences_plusplus": "Ti V V V O O O O O O O O 6.42 6.42 6.57 73 106 145", + "crystal_text_llm": "6.4 6.4 6.6\n73 106 145\nTi\n0.69 0.31 0.28\nV\n0.40 0.60 0.31\nV\n0.60 0.40 0.70\nV\n0.30 0.70 0.73\nO\n0.14 0.86 0.71\nO\n0.24 0.76 0.34\nO\n0.37 0.63 1.00\nO\n0.44 0.56 0.62\nO\n0.56 0.44 0.37\nO\n0.63 0.37 0.00\nO\n0.76 0.24 0.65\nO\n0.87 0.13 0.30", + "slices": "Ti V V V O O O O O O O O 0 5 o - o 0 5 + o o 0 9 o o o 0 8 o o o 0 11 o o o 0 10 o o o 1 11 - o o 1 11 o + o 1 6 o o - 1 5 o o o 1 8 o o o 1 7 o o o 2 4 o - o 2 4 + o o 2 8 o o o 2 7 o o o 2 10 o o o 2 9 o o + 3 10 - o o 3 10 o + o 3 4 o o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "I-42d\nMg (2a) [N][Mg][N].[N].[N]\nSi (2b) [N][Si]([N])([N])[N]\nN (4d) [Mg][N]([Si])([Si])[Mg]", + "composition": "Mg2N4Si2", + "cif_symmetrized": "data_MgSiN2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 8.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural MgSiN2\n_chemical_formula_sum 'Mg4 Si4 N8'\n_cell_volume 173.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n N N2 8 0.19 0.75 0.62 1.0\n", + "cif_p1": "data_MgSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 5.2\n_cell_angle_alpha 116.43\n_cell_angle_beta 116.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiN2\n_chemical_formula_sum 'Mg2 Si2 N4'\n_cell_volume 86.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.25 0.75 0.5 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n Si Si6 1 0.5 0.5 0.0 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n N N0 1 0.81 0.88 0.25 1.0\n N N1 1 0.62 0.19 0.75 1.0\n N N2 1 0.44 0.38 0.25 1.0\n N N3 1 0.12 0.56 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nSi 1 3.1 2 64\nSi 2 3.1 3 58 1 -78\nN 3 1.8 1 90 4 -98\nN 4 1.8 2 83 1 86\nN 3 1.8 4 29 2 33\nN 1 2.1 6 55 7 148", + "mbid": "mb-log-kvrh-08986", + "atom_sequences": "Mg Mg Si Si N N N N", + "atom_sequences_plusplus": "Mg Mg Si Si N N N N 4.63 4.63 5.2 116 116 90", + "crystal_text_llm": "4.6 4.6 5.2\n116 116 90\nMg\n0.25 0.75 0.50\nMg\n0.00 0.00 0.00\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nN\n0.81 0.88 0.25\nN\n0.62 0.19 0.75\nN\n0.44 0.38 0.25\nN\n0.12 0.56 0.75", + "slices": "Mg Mg Si Si N N N N 0 7 o o o 0 4 - o o 0 6 o o o 0 5 o + o 1 4 - - o 1 5 - o - 1 7 o - - 1 6 o o o 2 6 o o o 2 7 o o - 2 5 o o - 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "Cmmm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nRh (1c) [O][Rh]([O])([O])([O])([O])[O]\nO (2g) [Rh]O[Sb].[Rh]\nO (2j) [Rh]O[Sb].[Sb]", + "composition": "O4RhSb", + "cif_symmetrized": "data_SbRhO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.55\n_cell_length_b 6.66\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural SbRhO4\n_chemical_formula_sum 'Sb2 Rh2 O8'\n_cell_volume 140.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 2 0.0 0.0 0.0 1.0\n Rh Rh1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.19 0.5 1.0\n O O3 4 0.19 0.5 0.0 1.0\n", + "cif_p1": "data_SbRhO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.97\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRhO4\n_chemical_formula_sum 'Sb1 Rh1 O4'\n_cell_volume 70.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.31 0.31 1.0\n O O3 1 0.5 0.81 0.19 1.0\n O O4 1 0.5 0.19 0.81 1.0\n O O5 1 0.0 0.69 0.69 1.0\n", + "zmatrix": "Sb\nRh 1 3.6\nO 1 2.0 2 26\nO 2 2.1 3 90 1 90\nO 2 2.1 3 90 4 180\nO 2 2.0 3 76 4 90", + "mbid": "mb-log-kvrh-08992", + "atom_sequences": "Sb Rh O O O O", + "atom_sequences_plusplus": "Sb Rh O O O O 3.22 4.67 4.67 90 90 90", + "crystal_text_llm": "3.2 4.7 4.7\n90 90 90\nSb\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.00 0.31 0.31\nO\n0.50 0.81 0.19\nO\n0.50 0.19 0.81\nO\n0.00 0.69 0.69", + "slices": "Sb Rh O O O O 0 3 - - o 0 3 o - o 0 4 - o - 0 4 o o - 0 5 o - - 0 2 o o o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 4 o o o 1 3 o o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Eu@]56[Cu]781[Eu@@]2([Eu@]357)[Eu@]468\nO (2d) O1[Eu]2O[Eu@]34O[Eu]1O[Eu@](O2)(O3)O4\nEu (2e) [O][Eu]([O])([O])([O])([O])[O].[O].[O]", + "composition": "CuEu2O4", + "cif_symmetrized": "data_Eu2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu2CuO4\n_chemical_formula_sum 'Eu4 Cu2 O8'\n_cell_volume 187.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.0 0.0 0.35 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Eu2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.7\n_cell_angle_alpha 107.01\n_cell_angle_beta 107.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2CuO4\n_chemical_formula_sum 'Eu2 Cu1 O4'\n_cell_volume 93.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu5 1 0.65 0.65 0.3 1.0\n Eu Eu6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Eu\nEu 1 3.7\nCu 1 3.3 2 75\nO 1 2.3 2 37 3 90\nO 2 2.3 1 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 123", + "mbid": "mb-log-kvrh-09007", + "atom_sequences": "Eu Eu Cu O O O O", + "atom_sequences_plusplus": "Eu Eu Cu O O O O 3.92 3.92 6.7 107 107 90", + "crystal_text_llm": "3.9 3.9 6.7\n107 107 90\nEu\n0.65 0.65 0.30\nEu\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Eu Eu Cu O O O O 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Cmcm\nC (2b) [Cr]1[Cr]2[Cr]1C12[Cr]2[Cr]1[Cr]2\nCr (2c) [C][Cr]([C])([C])[C]\nC (2c) [Cr]1234[Cr@]56[Cr@]71[Cr@]12[Cr]287[C@@]74[Cr]462[Cr@@]35[Cr]1874\nCr (4f) [C][Cr]123([C])[C]4[Cr]5[C]2[Cr]3[C]1[Cr]45", + "composition": "C4Cr6", + "cif_symmetrized": "data_Cr3C2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.82\n_cell_length_b 9.22\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Cr3C2\n_chemical_formula_sum 'Cr12 C8'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 8 0.0 0.14 0.57 1.0\n Cr Cr1 4 0.0 0.4 0.75 1.0\n C C2 4 0.0 0.25 0.25 1.0\n C C3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cr3C2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 4.82\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3C2\n_chemical_formula_sum 'Cr6 C4'\n_cell_volume 89.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.4 0.8 0.75 1.0\n Cr Cr1 1 0.14 0.29 0.93 1.0\n Cr Cr2 1 0.6 0.2 0.25 1.0\n Cr Cr3 1 0.86 0.71 0.07 1.0\n Cr Cr4 1 0.14 0.29 0.57 1.0\n Cr Cr5 1 0.86 0.71 0.43 1.0\n C C6 1 0.75 0.51 0.75 1.0\n C C7 1 0.25 0.49 0.25 1.0\n C C8 1 0.5 0.0 0.0 1.0\n C C9 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cr\nCr 1 2.7\nCr 1 4.7 2 79\nCr 3 2.7 1 79 2 -180\nCr 2 2.5 3 17 1 66\nCr 4 2.5 5 35 1 31\nC 1 2.0 2 52 5 -66\nC 3 2.0 4 52 6 66\nC 3 2.0 8 109 4 -75\nC 3 2.0 5 48 7 78", + "mbid": "mb-log-kvrh-09013", + "atom_sequences": "Cr Cr Cr Cr Cr Cr C C C C", + "atom_sequences_plusplus": "Cr Cr Cr Cr Cr Cr C C C C 2.82 4.82 6.92 90 90 106", + "crystal_text_llm": "2.8 4.8 6.9\n90 90 106\nCr\n0.40 0.80 0.75\nCr\n0.14 0.29 0.93\nCr\n0.60 0.20 0.25\nCr\n0.86 0.71 0.07\nCr\n0.14 0.29 0.57\nCr\n0.86 0.71 0.43\nC\n0.75 0.51 0.75\nC\n0.25 0.49 0.25\nC\n0.50 0.00 0.00\nC\n0.50 0.00 0.50", + "slices": "Cr Cr Cr Cr Cr Cr C C C C 0 6 - o o 0 6 o o o 0 9 o + o 0 8 o + + 1 8 - o + 1 8 o o + 1 6 - o o 1 6 o o o 1 4 o o o 1 7 o o + 2 7 o o o 2 7 + o o 2 8 o o o 2 9 o o o 3 7 o o o 3 7 + o o 3 8 o + o 3 8 + + o 3 6 o o - 3 5 o o o 4 9 - o o 4 9 o o o 4 6 - o o 4 6 o o o 4 7 o o o 5 7 o o o 5 7 + o o 5 9 o + o 5 9 + + o 5 6 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nY (1a)", + "composition": "B6Y", + "cif_symmetrized": "data_YB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YB6\n_chemical_formula_sum 'Y1 B6'\n_cell_volume 69.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_YB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YB6\n_chemical_formula_sum 'Y1 B6'\n_cell_volume 69.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", + "zmatrix": "Y\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.7 3 45 1 -135\nB 2 1.7 3 45 4 180\nB 2 1.7 5 60 3 55\nB 2 1.7 4 60 3 55", + "mbid": "mb-log-kvrh-09015", + "atom_sequences": "Y B B B B B B", + "atom_sequences_plusplus": "Y B B B B B B 4.1 4.1 4.1 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", + "slices": "Y B B B B B B 0 6 - - - 0 6 - - o 0 6 o - - 0 6 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 3 4 o o + 4 5 o o o 4 6 o o o 5 6 o - o " + }, + { + "local_env": "C2/m\nAu (1c) [O][Au][O]\nAu (1d) [O][Au]([O])([O])[O]\nBa (2e) [O][Ba][O].[O].[O].[O].[O]\nO (2h) [Ba]1O[Au]2([Ba]1)[Ba][Ba]2\nO (2i) O1[Au]2[Ba][Au]1[Ba]2", + "composition": "Au2Ba2O4", + "cif_symmetrized": "data_BaAuO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.45\n_cell_length_b 10.34\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural BaAuO2\n_chemical_formula_sum 'Ba4 Au4 O8'\n_cell_volume 303.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.25 0.25 0.0 1.0\n Au Au1 2 0.0 0.0 0.5 1.0\n Au Au2 2 0.0 0.5 0.5 1.0\n O O3 4 0.0 0.3 0.5 1.0\n O O4 4 0.25 0.0 0.27 1.0\n", + "cif_p1": "data_BaAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 6.37\n_cell_length_c 6.37\n_cell_angle_alpha 108.43\n_cell_angle_beta 90.16\n_cell_angle_gamma 90.16\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAuO2\n_chemical_formula_sum 'Ba2 Au2 O4'\n_cell_volume 151.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.5 0.0 1.0\n Ba Ba1 1 0.0 0.0 0.5 1.0\n Au Au2 1 0.5 0.0 0.0 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n O O4 1 0.73 0.75 0.75 1.0\n O O5 1 0.5 0.3 0.7 1.0\n O O6 1 0.5 0.7 0.3 1.0\n O O7 1 0.27 0.25 0.25 1.0\n", + "zmatrix": "Ba\nBa 1 5.2\nAu 2 3.7 1 46\nAu 3 3.7 2 60 1 57\nO 4 2.1 1 132 2 -151\nO 4 2.1 2 46 5 29\nO 4 2.1 1 46 5 -29\nO 3 2.1 4 26 2 53", + "mbid": "mb-log-kvrh-09026", + "atom_sequences": "Ba Ba Au Au O O O O", + "atom_sequences_plusplus": "Ba Ba Au Au O O O O 3.93 6.37 6.37 108 90 90", + "crystal_text_llm": "3.9 6.4 6.4\n108 90 90\nBa\n0.00 0.50 0.00\nBa\n0.00 0.00 0.50\nAu\n0.50 0.00 0.00\nAu\n0.50 0.50 0.50\nO\n0.73 0.75 0.75\nO\n0.50 0.30 0.70\nO\n0.50 0.70 0.30\nO\n0.27 0.25 0.25", + "slices": "Ba Ba Au Au O O O O 0 5 - o - 0 5 o o - 0 4 - o - 0 6 - o o 0 6 o o o 0 7 o o o 1 6 - - o 1 6 o - o 1 4 - - o 1 5 - o o 1 5 o o o 1 7 o o o 2 7 o o o 2 4 o - - 3 7 o o o 3 6 o o o 3 5 o o o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Pr@]123[Pr@]45[Pr@]63[Pr]378[Pr@]92[Pr@]21[Pr@]14[Pr]4%105[Pr]567[Al]6784[Pr]421[Pr]396[Pr]%10574\nPr (3c) [Pr@@]123[Al@]45[Pr@@]61[Al@@]17[Pr@]84[Pr]495[Al]5%102[Pr]2%113[Pr]361[Pr]19%102[Pr]245[Al]%1131[Pr@@]782", + "composition": "AlPr3", + "cif_symmetrized": "data_Pr3Al\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pr3Al\n_chemical_formula_sum 'Pr3 Al1'\n_cell_volume 119.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pr3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr3Al\n_chemical_formula_sum 'Pr3 Al1'\n_cell_volume 119.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.0 0.5 0.5 1.0\n Pr Pr2 1 0.5 0.5 0.0 1.0\n Pr Pr3 1 0.5 0.0 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.5\nPr 1 3.5 2 60\nAl 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-09035", + "atom_sequences": "Pr Pr Pr Al", + "atom_sequences_plusplus": "Pr Pr Pr Al 4.93 4.93 4.93 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nPr\n0.00 0.50 0.50\nPr\n0.50 0.50 0.00\nPr\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00", + "slices": "Pr Pr Pr Al 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "Pnma\nSi (4c) [Tb]12[Co]3[Tb]4[Tb@@]51[Co@@]12[Si]2673[Co@@]45[Tb]7[Co]6[Tb]12\nTb (4c) [Tb]12[Si]3[Co]4[Si]5[Tb]6[Si@@]72[Co]1[Si@]12[Co@]83[Tb]3941[Co@]12[Si]8[Co@]59[Si@]31[Co]67\nCo (4c) [Tb]12[Tb@]34[Si@]51[Tb@]16[Si@]74[Co]4851[Si@@]23[Tb@@]74[Si]68", + "composition": "Co4Si4Tb4", + "cif_symmetrized": "data_TbCoSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.98\n_cell_length_b 4.22\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TbCoSi\n_chemical_formula_sum 'Tb4 Co4 Si4'\n_cell_volume 200.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.02 0.25 0.18 1.0\n Co Co1 4 0.14 0.75 0.43 1.0\n Si Si2 4 0.19 0.25 0.61 1.0\n", + "cif_p1": "data_TbCoSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 6.98\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCoSi\n_chemical_formula_sum 'Tb4 Co4 Si4'\n_cell_volume 200.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb8 1 0.25 0.52 0.32 1.0\n Tb Tb9 1 0.75 0.48 0.68 1.0\n Tb Tb10 1 0.25 0.02 0.18 1.0\n Tb Tb11 1 0.75 0.98 0.82 1.0\n Co Co4 1 0.75 0.14 0.43 1.0\n Co Co5 1 0.25 0.86 0.57 1.0\n Co Co6 1 0.75 0.64 0.07 1.0\n Co Co7 1 0.25 0.36 0.93 1.0\n Si Si0 1 0.25 0.19 0.61 1.0\n Si Si1 1 0.75 0.81 0.39 1.0\n Si Si2 1 0.25 0.69 0.89 1.0\n Si Si3 1 0.75 0.31 0.11 1.0\n", + "zmatrix": "Tb\nTb 1 3.3\nTb 1 3.6 2 96\nTb 2 3.6 1 96 3 -180\nCo 3 2.8 2 27 1 147\nCo 4 2.8 1 27 2 -147\nCo 1 2.8 6 96 5 -88\nCo 2 2.8 5 96 6 88\nSi 5 2.4 8 30 2 -138\nSi 6 2.4 7 30 1 138\nSi 8 2.4 6 29 2 113\nSi 7 2.4 5 29 1 -113", + "mbid": "mb-log-kvrh-09044", + "atom_sequences": "Tb Tb Tb Tb Co Co Co Co Si Si Si Si", + "atom_sequences_plusplus": "Tb Tb Tb Tb Co Co Co Co Si Si Si Si 4.22 6.98 6.83 90 90 90", + "crystal_text_llm": "4.2 7.0 6.8\n90 90 90\nTb\n0.25 0.52 0.32\nTb\n0.75 0.48 0.68\nTb\n0.25 0.02 0.18\nTb\n0.75 0.98 0.82\nCo\n0.75 0.14 0.43\nCo\n0.25 0.86 0.57\nCo\n0.75 0.64 0.07\nCo\n0.25 0.36 0.93\nSi\n0.25 0.19 0.61\nSi\n0.75 0.81 0.39\nSi\n0.25 0.69 0.89\nSi\n0.75 0.31 0.11", + "slices": "Tb Tb Tb Tb Co Co Co Co Si Si Si Si 0 11 - o o 0 11 o o o 0 4 - o o 0 4 o o o 0 1 - o o 0 1 o o o 0 6 - o o 0 6 o o o 0 9 - o o 0 9 o o o 0 7 o o - 0 8 o o o 0 10 o o - 0 5 o o o 1 8 o o o 1 8 + o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 10 o o o 1 10 + o o 1 4 o o o 1 11 o o + 1 9 o o o 1 6 o o + 2 6 - - o 2 6 o - o 2 3 - - - 2 3 o - - 2 9 - - o 2 9 o - o 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 10 o - - 2 5 o - o 2 7 o o - 2 8 o o o 3 5 o o o 3 5 + o o 3 10 o o o 3 10 + o o 3 8 o + o 3 8 + + o 3 7 o + o 3 7 + + o 3 9 o o o 3 6 o o + 3 4 o + o 3 11 o + + 4 8 o o o 4 8 + o o 4 9 o - o 4 11 o o o 5 9 - o o 5 9 o o o 5 10 o o o 5 8 o + o 6 10 o o - 6 10 + o - 6 11 o o o 6 9 o o o 7 11 - o + 7 11 o o + 7 8 o o o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nSm (1a) [As]12[As]3[Ni@@]45[Ni@@]63[As]3[As]7[Ni@]81[Ni@@]12[As]2[Ni@]91[Ni@]78[As]9[As]1[Ni@]5([As]42)[Ni@@]631.[Sm]\nNi (2d) [Sm]1[Ni]234[Sm]5[Sm]6[Ni@@]71[As]3[Ni]1384[As]2[Ni]5[As]3[Ni@]68[As]71.[Sm]\nAs (2e) [As]12[Ni]345[Ni]671[Ni]182[Ni@]24[Sm@@]43[Sm]356[Sm]571[Sm]824[As]35", + "composition": "As2Ni2Sm", + "cif_symmetrized": "data_Sm(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm(NiAs)2\n_chemical_formula_sum 'Sm2 Ni4 As4'\n_cell_volume 166.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Sm(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.78\n_cell_angle_alpha 110.63\n_cell_angle_beta 110.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(NiAs)2\n_chemical_formula_sum 'Sm1 Ni2 As2'\n_cell_volume 83.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n As As3 1 0.37 0.37 0.74 1.0\n As As4 1 0.63 0.63 0.26 1.0\n", + "zmatrix": "Sm\nNi 1 3.2\nNi 2 2.9 1 64\nAs 3 2.4 2 52 1 -100\nAs 2 2.4 3 52 1 -80", + "mbid": "mb-log-kvrh-09049", + "atom_sequences": "Sm Ni Ni As As", + "atom_sequences_plusplus": "Sm Ni Ni As As 4.07 4.07 5.78 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 89\nSm\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.37 0.37 0.74\nAs\n0.63 0.63 0.26", + "slices": "Sm Ni Ni As As 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "R3m\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]", + "composition": "C8Si8", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 60.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si24 C24'\n_cell_volume 504.2\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.0 0.0 1.0\n Si Si1 3 0.0 0.0 0.13 1.0\n Si Si2 3 0.0 0.0 0.29 1.0\n Si Si3 3 0.0 0.0 0.38 1.0\n Si Si4 3 0.0 0.0 0.5 1.0\n Si Si5 3 0.0 0.0 0.58 1.0\n Si Si6 3 0.0 0.0 0.75 1.0\n Si Si7 3 0.0 0.0 0.88 1.0\n C C8 3 0.0 0.0 0.09 1.0\n C C9 3 0.0 0.0 0.26 1.0\n C C10 3 0.0 0.0 0.34 1.0\n C C11 3 0.0 0.0 0.47 1.0\n C C12 3 0.0 0.0 0.55 1.0\n C C13 3 0.0 0.0 0.72 1.0\n C C14 3 0.0 0.0 0.84 1.0\n C C15 3 0.0 0.0 0.97 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 20.28\n_cell_length_b 20.28\n_cell_length_c 20.28\n_cell_angle_alpha 8.76\n_cell_angle_beta 8.76\n_cell_angle_gamma 8.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si8 C8'\n_cell_volume 168.07\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.12 0.12 0.12 1.0\n Si Si1 1 0.62 0.62 0.62 1.0\n Si Si2 1 0.42 0.42 0.42 1.0\n Si Si3 1 1.0 1.0 1.0 1.0\n Si Si4 1 0.5 0.5 0.5 1.0\n Si Si5 1 0.71 0.71 0.71 1.0\n Si Si6 1 0.25 0.25 0.25 1.0\n Si Si7 1 0.87 0.87 0.87 1.0\n C C8 1 0.03 0.03 0.03 1.0\n C C9 1 0.53 0.53 0.53 1.0\n C C10 1 0.91 0.91 0.91 1.0\n C C11 1 0.28 0.28 0.28 1.0\n C C12 1 0.16 0.16 0.16 1.0\n C C13 1 0.66 0.66 0.66 1.0\n C C14 1 0.74 0.74 0.74 1.0\n C C15 1 0.45 0.45 0.45 1.0\n", + "zmatrix": "Si\nSi 1 30.3\nSi 2 12.6 1 0\nSi 2 22.7 3 180 1 90\nSi 3 5.0 2 0 1 90\nSi 2 5.1 5 180 4 90\nSi 1 7.6 3 0 5 -90\nSi 4 7.6 6 0 2 90\nC 1 5.7 7 180 3 -90\nC 5 1.9 2 0 3 -90\nC 8 1.9 4 0 6 90\nC 7 1.9 3 0 1 90\nC 1 1.9 7 0 12 -90\nC 2 1.9 6 0 10 -90\nC 6 1.9 14 180 2 90\nC 3 1.9 5 0 10 90", + "mbid": "mb-log-kvrh-09057", + "atom_sequences": "Si Si Si Si Si Si Si Si C C C C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si Si C C C C C C C C 20.28 20.28 20.28 8 8 8", + "crystal_text_llm": "20.3 20.3 20.3\n8 8 8\nSi\n0.12 0.12 0.12\nSi\n0.62 0.62 0.62\nSi\n0.42 0.42 0.42\nSi\n1.00 1.00 1.00\nSi\n0.50 0.50 0.50\nSi\n0.71 0.71 0.71\nSi\n0.25 0.25 0.25\nSi\n0.87 0.87 0.87\nC\n0.03 0.03 0.03\nC\n0.53 0.53 0.53\nC\n0.91 0.91 0.91\nC\n0.28 0.28 0.28\nC\n0.16 0.16 0.16\nC\n0.66 0.66 0.66\nC\n0.74 0.74 0.74\nC\n0.45 0.45 0.45", + "slices": "Si Si Si Si Si Si Si Si C C C C C C C C 0 15 o - o 0 15 - o o 0 15 o o - 0 12 o o o 1 11 o o + 1 11 o + o 1 11 + o o 1 13 o o o 2 14 o - o 2 14 - o o 2 14 o o - 2 15 o o o 3 13 o o + 3 13 o + o 3 13 + o o 3 8 + + + 4 12 o o + 4 12 o + o 4 12 + o o 4 9 o o o 5 8 + o + 5 8 o + + 5 8 + + o 5 14 o o o 6 10 - - o 6 10 - o - 6 10 o - - 6 11 o o o 7 9 o o + 7 9 o + o 7 9 + o o 7 10 o o o " + }, + { + "local_env": "R-3m\nSr (1a) [N][Sr][N].[N].[N].[N].[N]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (2c) [Sr][Sr][Sr][N]([Hf])([Hf])[Hf]", + "composition": "HfN2Sr", + "cif_symmetrized": "data_SrHfN2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 17.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SrHfN2\n_chemical_formula_sum 'Sr3 Hf3 N6'\n_cell_volume 173.36\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.0 0.0 1.0\n Hf Hf1 3 -0.0 -0.0 0.5 1.0\n N N2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_SrHfN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 31.25\n_cell_angle_beta 31.25\n_cell_angle_gamma 31.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfN2\n_chemical_formula_sum 'Sr1 Hf1 N2'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Hf Hf3 1 0.5 0.5 0.5 1.0\n N N0 1 0.77 0.77 0.77 1.0\n N N1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Sr\nHf 1 8.9\nN 2 4.8 1 180\nN 1 4.1 2 0 3 -90", + "mbid": "mb-log-kvrh-09062", + "atom_sequences": "Sr Hf N N", + "atom_sequences_plusplus": "Sr Hf N N 6.23 6.23 6.23 31 31 31", + "crystal_text_llm": "6.2 6.2 6.2\n31 31 31\nSr\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.77 0.77 0.77\nN\n0.23 0.23 0.23", + "slices": "Sr Hf N N 0 3 o - o 0 3 - o o 0 3 o o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Tb][Te][Te][Te][Tb][Te][Tb][Te][Tb]\nTe (2c) [Tb][Te][Tb]1([Te][Tb])([Te][Tb])[Te][Tb][Te]1\nTb (2c) [Te]1[Te][Te][Te]1.[Te][Tb]([Te])([Te])([Te])[Te]", + "composition": "Tb2Te4", + "cif_symmetrized": "data_TbTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbTe2\n_chemical_formula_sum 'Tb2 Te4'\n_cell_volume 177.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_TbTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbTe2\n_chemical_formula_sum 'Tb2 Te4'\n_cell_volume 177.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.75 0.75 0.73 1.0\n Tb Tb1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.25 0.0 1.0\n Te Te3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Tb\nTb 1 5.2\nTe 2 3.3 1 107\nTe 3 3.2 2 61 1 -100\nTe 1 3.2 2 38 3 30\nTe 2 3.2 1 38 5 180", + "mbid": "mb-log-kvrh-09066", + "atom_sequences": "Tb Tb Te Te Te Te", + "atom_sequences_plusplus": "Tb Tb Te Te Te Te 4.46 4.46 8.94 90 90 90", + "crystal_text_llm": "4.5 4.5 8.9\n90 90 90\nTb\n0.75 0.75 0.73\nTb\n0.25 0.25 0.27\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", + "slices": "Tb Tb Te Te Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 o - o 2 5 + o - 2 5 o o - 3 4 o o o 3 4 - o o 3 5 o + - 3 5 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6_3/mmc\nCo (4a) [As]1[Co]2[As][Co]341([As]2)[As][Co]([As]3)[As]4\nAs (4c) [Co][Co][As]1[Co][Co]1.[Co][Co]", + "composition": "As4Co4", + "cif_symmetrized": "data_CoAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CoAs\n_chemical_formula_sum 'Co2 As2'\n_cell_volume 55.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CoAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 5.04\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAs\n_chemical_formula_sum 'Co4 As4'\n_cell_volume 110.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.25 0.5 0.25 1.0\n Co Co1 1 0.25 0.0 0.25 1.0\n Co Co2 1 0.75 0.0 0.75 1.0\n Co Co3 1 0.75 0.5 0.75 1.0\n As As4 1 0.75 0.75 0.42 1.0\n As As5 1 0.25 0.75 0.92 1.0\n As As6 1 0.25 0.25 0.58 1.0\n As As7 1 0.75 0.25 0.08 1.0\n", + "zmatrix": "Co\nCo 1 2.5\nCo 2 3.6 1 90\nCo 3 2.5 1 55 2 -180\nAs 4 2.4 1 42 3 141\nAs 4 2.4 5 95 3 -132\nAs 1 2.4 2 59 3 -30\nAs 1 2.4 2 59 5 60", + "mbid": "mb-log-kvrh-09067", + "atom_sequences": "Co Co Co Co As As As As", + "atom_sequences_plusplus": "Co Co Co Co As As As As 3.56 5.04 6.17 90 90 90", + "crystal_text_llm": "3.6 5.0 6.2\n90 90 90\nCo\n0.25 0.50 0.25\nCo\n0.25 0.00 0.25\nCo\n0.75 0.00 0.75\nCo\n0.75 0.50 0.75\nAs\n0.75 0.75 0.42\nAs\n0.25 0.75 0.92\nAs\n0.25 0.25 0.58\nAs\n0.75 0.25 0.08", + "slices": "As As Co Co 0 2 + o o 0 2 o o o 0 2 o - o 0 3 + o o 0 3 o o o 0 3 o - o 1 3 o o + 1 3 o + + 1 3 - o + 1 2 o o o 1 2 o + o 1 2 - o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[Mo]\nO (4c) [Mo]O[Mo]\nMo (4c) [O][Mo]([O])([O])([O])[O]\nO (4c) [O][Mo]1O[Mo]O[Mo](O1)[O]", + "composition": "Mo4O12", + "cif_symmetrized": "data_MoO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 15.5\n_cell_length_b 3.75\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MoO3\n_chemical_formula_sum 'Mo4 O12'\n_cell_volume 228.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 4 0.1 0.25 0.06 1.0\n O O1 4 0.06 0.75 0.0 1.0\n O O2 4 0.08 0.25 0.52 1.0\n O O3 4 0.21 0.25 0.03 1.0\n", + "cif_p1": "data_MoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.92\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO3\n_chemical_formula_sum 'Mo4 O12'\n_cell_volume 228.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo12 1 0.25 0.44 0.6 1.0\n Mo Mo13 1 0.75 0.56 0.4 1.0\n Mo Mo14 1 0.75 0.94 0.9 1.0\n Mo Mo15 1 0.25 0.06 0.1 1.0\n O O0 1 0.25 0.47 0.71 1.0\n O O1 1 0.75 0.53 0.29 1.0\n O O2 1 0.75 0.97 0.79 1.0\n O O3 1 0.25 0.03 0.21 1.0\n O O4 1 0.25 0.5 0.44 1.0\n O O5 1 0.75 0.5 0.56 1.0\n O O6 1 0.75 0.0 0.06 1.0\n O O7 1 0.25 1.0 0.94 1.0\n O O8 1 0.25 0.98 0.58 1.0\n O O9 1 0.75 0.48 0.92 1.0\n O O10 1 0.75 0.02 0.42 1.0\n O O11 1 0.25 0.52 0.08 1.0\n", + "zmatrix": "Mo\nMo 1 3.6\nMo 1 5.5 2 120\nMo 2 5.5 1 120 3 180\nO 1 1.7 3 27 2 168\nO 2 1.7 4 27 1 -168\nO 3 1.7 5 44 1 10\nO 4 1.7 6 44 2 -10\nO 2 2.0 1 41 6 19\nO 1 2.0 2 41 9 -180\nO 4 2.0 8 105 6 56\nO 3 2.0 7 105 5 -56\nO 1 2.2 10 81 5 89\nO 3 1.8 7 102 12 99\nO 2 2.2 9 81 6 -89\nO 4 1.8 8 102 11 -99", + "mbid": "mb-log-kvrh-09071", + "atom_sequences": "Mo Mo Mo Mo O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mo Mo Mo Mo O O O O O O O O O O O O 3.75 3.92 15.5 90 90 90", + "crystal_text_llm": "3.8 3.9 15.5\n90 90 90\nMo\n0.25 0.44 0.60\nMo\n0.75 0.56 0.40\nMo\n0.75 0.94 0.90\nMo\n0.25 0.06 0.10\nO\n0.25 0.47 0.71\nO\n0.75 0.53 0.29\nO\n0.75 0.97 0.79\nO\n0.25 0.03 0.21\nO\n0.25 0.50 0.44\nO\n0.75 0.50 0.56\nO\n0.75 0.00 0.06\nO\n0.25 1.00 0.94\nO\n0.25 0.98 0.58\nO\n0.75 0.48 0.92\nO\n0.75 0.02 0.42\nO\n0.25 0.52 0.08", + "slices": "Mo Mo Mo Mo O O O O O O O O O O O O 0 9 - o o 0 9 o o o 0 12 o - o 0 12 o o o 0 4 o o o 1 8 o o o 1 8 + o o 1 5 o o o 1 14 o + o 1 14 o o o 2 11 o o o 2 11 + o o 2 13 o o o 2 13 o + o 2 6 o o o 3 10 - o o 3 10 o o o 3 7 o o o 3 15 o o o 3 15 o - o " + }, + { + "local_env": "C2/m\nAu (1c) [O][Au][O]\nAu (1d) [O][Au]([O])([O])[O]\nSr (2e) [O][Sr][O].[O].[O].[O].[O]\nO (2h) [Sr]O[Au]1([Sr])[Sr][Sr]1\nO (2i) O1[Au]2[Sr][Au]1[Sr]2", + "composition": "Au2O4Sr2", + "cif_symmetrized": "data_SrAuO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.17\n_cell_length_b 9.96\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural SrAuO2\n_chemical_formula_sum 'Sr4 Au4 O8'\n_cell_volume 262.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.25 0.25 0.0 1.0\n Au Au1 2 0.0 0.0 0.5 1.0\n Au Au2 2 0.0 0.5 0.5 1.0\n O O3 4 0.0 0.29 0.5 1.0\n O O4 4 0.25 0.0 0.22 1.0\n", + "cif_p1": "data_SrAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 6.14\n_cell_length_c 6.14\n_cell_angle_alpha 108.53\n_cell_angle_beta 90.02\n_cell_angle_gamma 90.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAuO2\n_chemical_formula_sum 'Sr2 Au2 O4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.0 1.0\n Sr Sr1 1 0.0 0.0 0.5 1.0\n Au Au2 1 0.5 0.0 0.0 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n O O4 1 0.5 0.29 0.71 1.0\n O O5 1 0.5 0.71 0.29 1.0\n O O6 1 0.22 0.25 0.25 1.0\n O O7 1 0.78 0.75 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 5.0\nAu 1 3.6 2 46\nAu 2 3.6 1 46 3 89\nO 4 2.1 2 46 3 -124\nO 4 2.1 1 46 5 180\nO 3 2.0 4 30 1 -54\nO 4 2.1 5 90 6 -178", + "mbid": "mb-log-kvrh-09093", + "atom_sequences": "Sr Sr Au Au O O O O", + "atom_sequences_plusplus": "Sr Sr Au Au O O O O 3.67 6.14 6.14 108 90 90", + "crystal_text_llm": "3.7 6.1 6.1\n108 90 90\nSr\n0.00 0.50 0.00\nSr\n0.00 0.00 0.50\nAu\n0.50 0.00 0.00\nAu\n0.50 0.50 0.50\nO\n0.50 0.29 0.71\nO\n0.50 0.71 0.29\nO\n0.22 0.25 0.25\nO\n0.78 0.75 0.75", + "slices": "Sr Sr Au Au O O O O 0 4 - o - 0 4 o o - 0 7 - o - 0 5 - o o 0 5 o o o 0 6 o o o 1 5 - - o 1 5 o - o 1 7 - - o 1 4 - o o 1 4 o o o 1 6 o o o 2 6 o o o 2 7 o - - 3 6 o o o 3 5 o o o 3 4 o o o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nHg (1b) Cl[Hg](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Hg].[Hg]", + "composition": "Cl3CsHg", + "cif_symmetrized": "data_CsHgCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsHgCl3\n_chemical_formula_sum 'Cs1 Hg1 Cl3'\n_cell_volume 157.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsHgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHgCl3\n_chemical_formula_sum 'Cs1 Hg1 Cl3'\n_cell_volume 157.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nHg 1 4.7\nCl 2 2.7 1 55\nCl 2 2.7 3 90 1 45\nCl 2 2.7 4 90 1 45", + "mbid": "mb-log-kvrh-09108", + "atom_sequences": "Cs Hg Cl Cl Cl", + "atom_sequences_plusplus": "Cs Hg Cl Cl Cl 5.4 5.4 5.4 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nCs\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", + "slices": "Cs Hg Cl Cl Cl 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P6/mmm\nLa (1a) [Co]12345[Co]6789[Co]%10%113[Co@@]32[Co]2%12%13[Co@@]%141[Co]146[La]46%15%165%10[Co]5%10%17%18[Co]%19%204[Co@@]3%12[Co]3%13%18%20[Co@]2%14[Co]653[Co]2%16%17[Co@@]71[Co]192[Co@@]8%11[Co]%15%10%191\nCo (2c) [Co]123[Co]4567[La]89%102[Co]2%11%121[La]1%1334[Co]34%145[Co]5%1568[Co]6723[Co]23%111[Co]19%126[Co]%105[La]%14%1531[Co]%1342\nCo (3g) [La]1234[La]567[Co]891[Co]1%10%114[Co]4%12%133[Co]325[Co]25%146[Co]6%1578[Co]7891[La]1%10%12[Co]432([Co]%11%13567)[La]%14%1581", + "composition": "Co5La", + "cif_symmetrized": "data_LaCo5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LaCo5\n_chemical_formula_sum 'La1 Co5'\n_cell_volume 86.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n Co Co2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_LaCo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 5.03\n_cell_length_c 5.02\n_cell_angle_alpha 120.03\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCo5\n_chemical_formula_sum 'La1 Co5'\n_cell_volume 86.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 1.0 0.0 1.0\n Co Co1 1 0.0 0.33 0.67 1.0\n Co Co2 1 0.0 0.67 0.33 1.0\n Co Co3 1 0.5 0.5 0.0 1.0\n Co Co4 1 0.5 0.5 0.5 1.0\n Co Co5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nCo 1 5.8\nCo 2 2.9 1 0\nCo 3 2.5 1 73 2 58\nCo 3 2.5 2 54 4 -32\nCo 2 2.5 5 62 3 144", + "mbid": "mb-log-kvrh-09125", + "atom_sequences": "La Co Co Co Co Co", + "atom_sequences_plusplus": "La Co Co Co Co Co 3.96 5.03 5.02 120 90 90", + "crystal_text_llm": "4.0 5.0 5.0\n120 90 90\nLa\n0.00 1.00 0.00\nCo\n0.00 0.33 0.67\nCo\n0.00 0.67 0.33\nCo\n0.50 0.50 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50", + "slices": "La Co Co Co Co Co 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 - + - 0 5 - + o 0 5 o + - 0 5 o + o 0 2 o o - 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o + - 0 1 o + o 1 5 - o o 1 5 o o o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - + o 2 5 o + o 3 5 o o - 3 5 o + o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Cmmm\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (1c) F[Ti](F)F.F[Ti]F\nF (2i) F[Ti].[Ti]\nTi (2j) F[Ti](F)(F)(F)(F)F.[F]\nF (4q) F[Ti](F)(F)F.F[Ti](F)(F)F.[K].[K]", + "composition": "F7KTi2", + "cif_symmetrized": "data_KTi2F7\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.47\n_cell_length_b 10.47\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural KTi2F7\n_chemical_formula_sum 'K2 Ti4 F14'\n_cell_volume 271.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.0 0.31 0.5 1.0\n F F2 8 0.19 0.14 0.5 1.0\n F F3 4 0.0 0.3 0.0 1.0\n F F4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KTi2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 6.15\n_cell_length_c 6.15\n_cell_angle_alpha 116.54\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTi2F7\n_chemical_formula_sum 'K1 Ti2 F7'\n_cell_volume 135.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.69 0.31 1.0\n Ti Ti2 1 0.5 0.31 0.69 1.0\n F F3 1 0.5 0.33 0.04 1.0\n F F4 1 0.0 0.7 0.3 1.0\n F F5 1 0.5 0.04 0.33 1.0\n F F6 1 0.5 0.5 0.5 1.0\n F F7 1 0.5 0.96 0.67 1.0\n F F8 1 0.0 0.3 0.7 1.0\n F F9 1 0.5 0.67 0.96 1.0\n", + "zmatrix": "K\nTi 1 4.3\nTi 2 4.0 1 62\nF 2 2.1 1 33 3 109\nF 2 2.0 4 90 1 -32\nF 3 2.1 1 33 4 -84\nF 2 2.0 3 0 4 -116\nF 2 2.1 7 76 5 90\nF 3 2.0 7 91 6 -90\nF 3 2.1 7 76 9 -90", + "mbid": "mb-log-kvrh-09129", + "atom_sequences": "K Ti Ti F F F F F F F", + "atom_sequences_plusplus": "K Ti Ti F F F F F F F 4.0 6.15 6.15 116 90 90", + "crystal_text_llm": "4.0 6.2 6.2\n116 90 90\nK\n0.00 0.00 0.00\nTi\n0.50 0.69 0.31\nTi\n0.50 0.31 0.69\nF\n0.50 0.33 0.04\nF\n0.00 0.70 0.30\nF\n0.50 0.04 0.33\nF\n0.50 0.50 0.50\nF\n0.50 0.96 0.67\nF\n0.00 0.30 0.70\nF\n0.50 0.67 0.96", + "slices": "K Ti Ti F F F F F F F 0 7 - - - 0 7 o - - 0 9 - - - 0 9 o - - 0 3 - o o 0 3 o o o 0 5 - o o 0 5 o o o 0 4 o - o 0 8 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 9 o o - 1 6 o o o 1 5 o + o 1 7 o o o 2 8 o o o 2 8 + o o 2 5 o o o 2 7 o - o 2 6 o o o 2 3 o o + 2 9 o o o 3 7 o - - 3 9 o o - 3 6 o o o 5 9 o - - 5 7 o - o 5 6 o o o 6 7 o o o 6 9 o o o " + }, + { + "local_env": "P-62m\nGe (1b) [Pt]1[Pt]234[Pt][Pt]561[Ge]14[Pt]6[Pt]1([Pt]2)([Pt]3)[Pt]5\nGe (2c) [Pt]1[Pt]234[Pt][Pt]561[Ge]14[Pt]6[Pt]1([Pt]2)([Pt]3)[Pt]5\nPt (3f) [Pt]1[Ge]2[Pt][Ge@@]34[Pt]562([Ge@]1([Pt][Ge]6[Pt]4)[Pt]5)[Pt]3\nPt (3g) [Pt][Ge]1[Pt][Ge]2[Pt]3451[Pt]1[Ge]3[Pt][Ge@]5([Pt]2)[Pt][Ge]41", + "composition": "Ge3Pt6", + "cif_symmetrized": "data_GePt2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.79\n_cell_length_b 6.79\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural GePt2\n_chemical_formula_sum 'Ge3 Pt6'\n_cell_volume 142.56\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 2 0.33 0.67 0.0 1.0\n Ge Ge1 1 0.0 0.0 0.5 1.0\n Pt Pt2 3 0.0 0.28 0.0 1.0\n Pt Pt3 3 0.0 0.62 0.5 1.0\n", + "cif_p1": "data_GePt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 6.79\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePt2\n_chemical_formula_sum 'Ge3 Pt6'\n_cell_volume 142.56\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.67 0.33 0.0 1.0\n Ge Ge1 1 0.33 0.67 0.0 1.0\n Ge Ge2 1 0.0 0.0 0.5 1.0\n Pt Pt3 1 0.62 0.0 0.5 1.0\n Pt Pt4 1 0.38 0.38 0.5 1.0\n Pt Pt5 1 0.0 0.62 0.5 1.0\n Pt Pt6 1 0.0 0.28 0.0 1.0\n Pt Pt7 1 0.72 0.72 0.0 1.0\n Pt Pt8 1 0.28 0.0 0.0 1.0\n", + "zmatrix": "Ge\nGe 1 3.9\nGe 1 4.3 2 63\nPt 1 2.8 3 69 2 158\nPt 3 2.6 1 38 2 -49\nPt 2 2.8 5 83 3 63\nPt 2 2.5 3 33 6 -80\nPt 2 2.5 1 37 5 114\nPt 1 2.5 3 33 4 80", + "mbid": "mb-log-kvrh-09135", + "atom_sequences": "Ge Ge Ge Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ge Ge Ge Pt Pt Pt Pt Pt Pt 6.79 6.79 3.57 90 90 120", + "crystal_text_llm": "6.8 6.8 3.6\n90 90 119\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00\nGe\n0.00 0.00 0.50\nPt\n0.62 0.00 0.50\nPt\n0.38 0.38 0.50\nPt\n0.00 0.62 0.50\nPt\n0.00 0.28 0.00\nPt\n0.72 0.72 0.00\nPt\n0.28 0.00 0.00", + "slices": "Ge Ge Ge Pt Pt Pt Pt Pt Pt 0 8 o o o 0 4 o o - 0 4 o o o 0 7 o o o 0 3 o o - 0 3 o o o 0 6 + o o 0 5 + o - 0 5 + o o 1 5 o o - 1 5 o o o 1 6 o o o 1 8 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 1 7 o o o 2 7 - - o 2 7 - - + 2 6 o o o 2 6 o o + 2 3 - o o 2 5 o - o 2 8 o o o 2 8 o o + 2 4 o o o 3 8 o o o 3 8 o o + 3 7 o - o 3 7 o - + 3 6 + o o 3 6 + o + 4 6 o o o 4 6 o o + 4 8 o o o 4 8 o o + 4 7 o o o 4 7 o o + 5 7 - o o 5 7 - o + 5 6 o o o 5 6 o o + 5 8 o + o 5 8 o + + " + }, + { + "local_env": "R3c\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nO (6b) [Ti][Mn][Ti]O[Mn]", + "composition": "Mn2O6Ti2", + "cif_symmetrized": "data_TiMnO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.26\n_cell_length_b 5.26\n_cell_length_c 13.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural TiMnO3\n_chemical_formula_sum 'Ti6 Mn6 O18'\n_cell_volume 335.02\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.0 1.0\n Mn Mn1 6 0.0 0.0 0.28 1.0\n O O2 18 0.06 0.34 0.06 1.0\n", + "cif_p1": "data_TiMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 56.39\n_cell_angle_beta 56.39\n_cell_angle_gamma 56.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMnO3\n_chemical_formula_sum 'Ti2 Mn2 O6'\n_cell_volume 111.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.5 0.5 0.5 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n Mn Mn8 1 0.78 0.78 0.78 1.0\n Mn Mn9 1 0.28 0.28 0.28 1.0\n O O0 1 0.62 0.22 0.85 1.0\n O O1 1 0.22 0.85 0.62 1.0\n O O2 1 0.85 0.62 0.22 1.0\n O O3 1 0.35 0.72 0.12 1.0\n O O4 1 0.12 0.35 0.72 1.0\n O O5 1 0.72 0.12 0.35 1.0\n", + "zmatrix": "Ti\nTi 1 7.0\nMn 1 3.9 2 180\nMn 1 3.1 2 0 3 90\nO 1 1.9 3 63 4 -165\nO 1 1.9 5 101 3 -52\nO 1 1.9 5 101 6 103\nO 1 2.2 4 47 7 59\nO 1 2.2 4 47 8 120\nO 1 2.2 4 47 8 -120", + "mbid": "mb-log-kvrh-09148", + "atom_sequences": "Ti Ti Mn Mn O O O O O O", + "atom_sequences_plusplus": "Ti Ti Mn Mn O O O O O O 5.56 5.56 5.56 56 56 56", + "crystal_text_llm": "5.6 5.6 5.6\n56 56 56\nTi\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nMn\n0.78 0.78 0.78\nMn\n0.28 0.28 0.28\nO\n0.62 0.22 0.85\nO\n0.22 0.85 0.62\nO\n0.85 0.62 0.22\nO\n0.35 0.72 0.12\nO\n0.12 0.35 0.72\nO\n0.72 0.12 0.35", + "slices": "Ti Ti Mn Mn O O O O O O 0 8 o o o 0 7 o o o 0 5 o o o 0 9 o o o 0 4 o o o 0 6 o o o 1 6 - - o 1 4 - o - 1 9 - o o 1 5 o - - 1 7 o - o 1 8 o o - 2 7 o o + 2 4 o + o 2 8 + o o 2 6 o o + 2 9 o + o 2 5 + o o 3 5 o - o 3 6 - o o 3 8 o o o 3 4 o o - 3 9 o o o 3 7 o o o " + }, + { + "local_env": "P1\nV (1a) F[V](F)(F)(F)(F)F\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V].[Li]\nF (1a) F[V].[Li]\nF (1a) F[V].[Li].[Li].[Li]\nF (1a) F[V].[Li].[Li].[Li]\nLi (1a) [Li]F.[F].[F].[F].[F].[F]\nLi (1a) [Li]F.[F].[F].[F].[F].[F]\nF (1a) [Li][V](F)F.F[V]\nF (1a) [Li][V](F)F.F[V]\nF (1a) [Li][V]F.F[V]\nF (1a) [Li][V]F.F[V]", + "composition": "F8Li2V2", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.82\n_cell_length_b 4.0\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li4 V4 F16'\n_cell_volume 321.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.2 0.0 0.8 1.0\n V V1 4 0.11 0.0 0.21 1.0\n F F2 4 0.06 0.0 0.88 1.0\n F F3 4 0.12 0.5 0.2 1.0\n F F4 4 0.14 0.0 0.5 1.0\n F F5 4 0.25 0.5 0.84 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 6.71\n_cell_length_c 6.59\n_cell_angle_alpha 73.19\n_cell_angle_beta 90.04\n_cell_angle_gamma 72.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 160.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.61 0.8 1.0\n Li Li1 1 0.8 0.4 0.2 1.0\n V V2 1 0.11 0.78 0.21 1.0\n V V3 1 0.89 0.22 0.79 1.0\n F F4 1 0.06 0.89 0.87 1.0\n F F5 1 0.14 0.72 0.5 1.0\n F F6 1 0.75 0.5 0.84 1.0\n F F7 1 0.62 0.75 0.2 1.0\n F F8 1 0.38 0.25 0.8 1.0\n F F9 1 0.25 0.5 0.16 1.0\n F F10 1 0.86 0.28 0.5 1.0\n F F11 1 0.95 0.11 0.12 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nV 2 3.2 1 49\nV 1 3.2 2 49 3 180\nF 1 2.0 3 104 4 141\nF 3 1.9 1 6 5 6\nF 4 1.9 1 39 6 100\nF 3 2.0 2 46 6 86\nF 4 2.0 1 46 7 166\nF 3 1.9 2 40 8 167\nF 4 1.9 2 6 9 99\nF 2 2.0 11 98 10 -105", + "mbid": "mb-log-kvrh-09158", + "atom_sequences": "Li Li V V F F F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F F F 4.0 6.71 6.59 73 90 72", + "crystal_text_llm": "4.0 6.7 6.6\n73 90 72\nLi\n0.20 0.61 0.80\nLi\n0.80 0.40 0.20\nV\n0.11 0.78 0.21\nV\n0.89 0.22 0.79\nF\n0.06 0.89 0.87\nF\n0.14 0.72 0.50\nF\n0.75 0.50 0.84\nF\n0.62 0.75 0.20\nF\n0.38 0.25 0.80\nF\n0.25 0.50 0.16\nF\n0.86 0.28 0.50\nF\n0.95 0.11 0.12", + "slices": "Li Li V V F F F F F F F F 0 8 o o o 0 9 o o + 0 6 - o o 0 6 o o o 0 5 o o o 0 4 o o o 1 9 o o o 1 9 + o o 1 6 o o - 1 11 o o o 1 10 o o o 1 7 o o o 2 9 o o o 2 7 - o o 2 7 o o o 2 5 o o o 2 4 o o - 2 11 - + o 3 8 o o o 3 8 + o o 3 4 + - o 3 11 o o + 3 10 o o o 3 6 o o o " + }, + { + "local_env": "Cm\nO (1a) [Li]O[Ni].[Ni].[Ni]\nO (1a) [Li][Ni]O[Ni]([Li])[Li].[Ni]\nLi (1a) [Li][O].[O].[O].[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "LiNiO2", + "cif_symmetrized": "data_LiNiO2\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 5.27\n_cell_length_b 2.82\n_cell_length_c 5.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li2 Ni2 O4'\n_cell_volume 75.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.16 0.5 0.59 1.0\n Ni Ni1 2 0.5 0.5 0.03 1.0\n O O2 2 0.16 0.5 0.22 1.0\n O O3 2 0.35 0.0 0.8 1.0\n", + "cif_p1": "data_LiNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.82\n_cell_length_c 5.06\n_cell_angle_alpha 90.13\n_cell_angle_beta 93.18\n_cell_angle_gamma 118.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li1 Ni1 O2'\n_cell_volume 37.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.68 0.34 0.41 1.0\n Ni Ni3 1 0.01 0.0 0.97 1.0\n O O1 1 0.3 0.65 0.2 1.0\n O O2 1 0.68 0.34 0.78 1.0\n", + "zmatrix": "Li\nNi 1 3.5\nO 1 2.0 2 100\nO 1 1.9 2 31 3 134", + "mbid": "mb-log-kvrh-09160", + "atom_sequences": "Li Ni O O", + "atom_sequences_plusplus": "Li Ni O O 2.99 2.82 5.06 90 93 118", + "crystal_text_llm": "3.0 2.8 5.1\n90 93 118\nLi\n0.68 0.34 0.41\nNi\n0.01 0.00 0.97\nO\n0.30 0.65 0.20\nO\n0.68 0.34 0.78", + "slices": "Li Ni O O 0 2 o - o 0 2 o o o 0 2 + o o 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o o o 1 2 - - + 1 2 o - + 1 2 o o + " + }, + { + "local_env": "Pmma\nZn (2e) [Mg][Zn][Mg][Zn@]12[Mg][Zn][Mg][Zn@@]([Mg]2)([Mg][Zn][Mg]1)[Mg]\nMg (2f) [Zn]1[Mg][Zn][Mg]1.[Zn][Mg][Zn][Mg][Zn][Mg][Zn].[Zn].[Zn]", + "composition": "Mg2Zn2", + "cif_symmetrized": "data_MgZn\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.66\n_cell_length_b 3.15\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural MgZn\n_chemical_formula_sum 'Mg2 Zn2'\n_cell_volume 72.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.25 0.5 0.8 1.0\n Zn Zn1 2 0.25 0.0 0.32 1.0\n", + "cif_p1": "data_MgZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 4.95\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn\n_chemical_formula_sum 'Mg2 Zn2'\n_cell_volume 72.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.53 0.0 1.0\n Mg Mg1 1 0.5 0.14 0.5 1.0\n Zn Zn2 1 0.0 0.01 0.0 1.0\n Zn Zn3 1 0.0 0.65 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 3.0\nZn 2 2.9 1 61\nZn 1 2.9 2 61 3 103", + "mbid": "mb-log-kvrh-09175", + "atom_sequences": "Mg Mg Zn Zn", + "atom_sequences_plusplus": "Mg Mg Zn Zn 3.15 4.95 4.66 90 90 90", + "crystal_text_llm": "3.1 5.0 4.7\n90 90 90\nMg\n0.50 0.53 0.00\nMg\n0.50 0.14 0.50\nZn\n0.00 0.01 0.00\nZn\n0.00 0.65 0.50", + "slices": "Mg Mg Zn Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o - 0 3 o o o 0 3 + o - 0 3 + o o 0 0 + o o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 1 + o o 2 2 + o o 2 3 o - - 2 3 o - o 3 3 + o o " + }, + { + "local_env": "P6_3/mmc\nSn (2c) [Fe]1234[Fe]567[Fe@@]82[Fe@@]29[Fe@]%101[Fe@]1%11[Fe@@]35[Fe@]3%11[Fe]5%117[Sn@@]46[Fe]3%11([Fe@@]2%101)[Fe@]895\nFe (6h) [Fe@@]123[Fe@]45[Sn@]61[Fe]178[Sn@]95[Fe]5%10%11[Sn@]24[Fe]245[Sn@]53[Fe]361[Fe]125[Fe]79%10[Fe]8%11431", + "composition": "Fe6Sn2", + "cif_symmetrized": "data_Fe3Sn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe3Sn\n_chemical_formula_sum 'Fe6 Sn2'\n_cell_volume 112.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.15 0.3 0.75 1.0\n Sn Sn1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 120.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Sn\n_chemical_formula_sum 'Fe6 Sn2'\n_cell_volume 112.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.15 0.3 1.0\n Fe Fe1 1 0.75 0.15 0.85 1.0\n Fe Fe2 1 0.75 0.7 0.85 1.0\n Fe Fe3 1 0.25 0.85 0.7 1.0\n Fe Fe4 1 0.25 0.85 0.15 1.0\n Fe Fe5 1 0.25 0.3 0.15 1.0\n Sn Sn6 1 0.75 0.67 0.33 1.0\n Sn Sn7 1 0.25 0.33 0.67 1.0\n", + "zmatrix": "Fe\nFe 1 3.0\nFe 1 3.0 2 60\nFe 3 2.6 1 90 2 -124\nFe 4 3.0 1 86 3 134\nFe 1 2.6 4 49 5 -46\nSn 1 2.7 3 57 4 56\nSn 4 2.7 6 57 1 -56", + "mbid": "mb-log-kvrh-09176", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Sn Sn", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Sn Sn 4.31 5.49 5.49 120 90 90", + "crystal_text_llm": "4.3 5.5 5.5\n120 90 90\nFe\n0.75 0.15 0.30\nFe\n0.75 0.15 0.85\nFe\n0.75 0.70 0.85\nFe\n0.25 0.85 0.70\nFe\n0.25 0.85 0.15\nFe\n0.25 0.30 0.15\nSn\n0.75 0.67 0.33\nSn\n0.25 0.33 0.67", + "slices": "Fe Fe Fe Fe Fe Fe Sn Sn 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o o o 0 6 o - o 0 6 o o o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 6 o - o 1 6 o o + 1 2 o - o 1 2 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 + o o 2 4 o o + 2 4 + o + 2 6 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + + 3 7 o o o 3 7 o + o 3 4 o o o 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o - 4 7 o + o 4 5 o o o 4 5 o + o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P4/nmm\nAs (2a) [As]1[U]2[As][U@]34[U@@]51[As][U@]2([As]35)[As]4\nU (2c) [As][U]([Te])([Te])([As])([As])[As].[Te].[Te].[Te]\nTe (2c) [Te]1[U]2[U]3[Te][U@]41[Te][U@]13[U@]2([Te]4)[Te]1", + "composition": "As2Te2U2", + "cif_symmetrized": "data_UTeAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UTeAs\n_chemical_formula_sum 'U2 Te2 As2'\n_cell_volume 151.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.25 1.0\n Te Te1 2 0.0 0.5 0.63 1.0\n As As2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_UTeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeAs\n_chemical_formula_sum 'U2 Te2 As2'\n_cell_volume 151.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.25 1.0\n U U5 1 0.25 0.25 0.75 1.0\n Te Te2 1 0.75 0.75 0.63 1.0\n Te Te3 1 0.25 0.25 0.37 1.0\n As As0 1 0.25 0.75 0.0 1.0\n As As1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "U\nU 1 5.4\nTe 2 3.1 1 36\nTe 1 3.1 2 36 3 -180\nAs 1 3.0 4 79 3 -150\nAs 5 2.9 1 61 4 -84", + "mbid": "mb-log-kvrh-09187", + "atom_sequences": "U U Te Te As As", + "atom_sequences_plusplus": "U U Te Te As As 4.13 4.13 8.9 90 90 90", + "crystal_text_llm": "4.1 4.1 8.9\n90 90 90\nU\n0.75 0.75 0.25\nU\n0.25 0.25 0.75\nTe\n0.75 0.75 0.63\nTe\n0.25 0.25 0.37\nAs\n0.25 0.75 0.00\nAs\n0.75 0.25 0.00", + "slices": "U U Te Te As As 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o + 1 5 o o + 1 4 o - + 1 4 o o + 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o + 2 4 + o + 2 5 o o + 2 5 o + + 3 5 - o o 3 5 o o o 3 4 o - o 3 4 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Pm\nC (1a) C[N]\nN (1a) N\nH (1a) [CH]\nBr (1a) [H].[H].[H].[H].Br[Pb].[Pb]\nH (1a) [NH]\nPb (1b) Br[Pb](Br)(Br)Br.[Br].[Br]\nBr (1b) [H].[H].[H].[H].Br[Pb].[Pb]\nBr (1b) [H].[H].[H].[H].[H].[H].Br[Pb].[Pb]\nH (2c) [CH]\nH (2c) [NH]", + "composition": "CH6Br3NPb", + "cif_symmetrized": "data_H6PbCBr3N\n_symmetry_space_group_name_H-M Pm\n_cell_length_a 6.04\n_cell_length_b 6.06\n_cell_length_c 6.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 6\n_chemical_formula_structural H6PbCBr3N\n_chemical_formula_sum 'H6 Pb1 C1 Br3 N1'\n_cell_volume 224.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 2 0.22 0.14 0.97 1.0\n H H1 2 0.83 0.15 0.06 1.0\n H H2 1 0.18 0.0 0.2 1.0\n H H3 1 0.87 0.0 0.81 1.0\n Pb Pb4 1 0.48 0.5 0.48 1.0\n C C5 1 0.9 0.0 0.99 1.0\n Br Br6 1 0.43 0.5 0.97 1.0\n Br Br7 1 0.43 0.0 0.51 1.0\n Br Br8 1 0.97 0.5 0.44 1.0\n N N9 1 0.14 0.0 0.03 1.0\n", + "cif_p1": "data_H6PbCBr3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04\n_cell_length_b 6.06\n_cell_length_c 6.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H6PbCBr3N\n_chemical_formula_sum 'H6 Pb1 C1 Br3 N1'\n_cell_volume 224.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.22 0.14 0.97 1.0\n H H1 1 0.18 1.0 0.2 1.0\n H H2 1 0.83 0.15 0.06 1.0\n H H3 1 0.87 1.0 0.81 1.0\n H H4 1 0.82 0.85 0.06 1.0\n H H5 1 0.22 0.86 0.97 1.0\n Pb Pb6 1 0.48 0.5 0.48 1.0\n C C7 1 0.9 1.0 0.99 1.0\n Br Br8 1 0.43 0.5 0.97 1.0\n Br Br9 1 0.43 0.0 0.51 1.0\n Br Br10 1 0.97 0.5 0.44 1.0\n N N11 1 0.14 1.0 0.03 1.0\n", + "zmatrix": "H\nH 1 7.0\nH 2 6.5 1 59\nH 2 5.6 1 62 3 -81\nH 2 4.1 3 40 4 60\nH 4 4.1 1 41 2 62\nPb 2 3.9 5 59 3 38\nC 4 1.1 6 85 7 -136\nBr 6 2.5 1 30 7 -64\nBr 7 3.0 1 51 3 14\nBr 7 3.0 5 54 3 62\nN 2 1.0 5 90 7 -128", + "mbid": "mb-log-kvrh-09191", + "atom_sequences": "H H H H H H Pb C Br Br Br N", + "atom_sequences_plusplus": "H H H H H H Pb C Br Br Br N 6.04 6.06 6.13 90 90 90", + "crystal_text_llm": "6.0 6.1 6.1\n90 90 90\nH\n0.22 0.14 0.97\nH\n0.18 1.00 0.20\nH\n0.83 0.15 0.06\nH\n0.87 1.00 0.81\nH\n0.82 0.85 0.06\nH\n0.22 0.86 0.97\nPb\n0.48 0.50 0.48\nC\n0.90 1.00 0.99\nBr\n0.43 0.50 0.97\nBr\n0.43 0.00 0.51\nBr\n0.97 0.50 0.44\nN\n0.14 1.00 0.03", + "slices": "H H H H H H Pb C Br Br Br N 0 11 o - + 0 8 o o o 0 9 o o o 0 10 - o + 1 11 o o o 1 9 o + o 1 10 - + o 1 10 - o o 2 7 o - - 2 10 o o o 3 7 o o o 3 9 o + o 3 10 o + o 3 10 o o o 4 7 o o - 4 10 o o o 5 11 o o + 5 8 o o o 5 9 o + o 5 10 - o + 6 8 o o - 6 8 o o o 6 9 o o o 6 9 o + o 6 10 - o o 6 10 o o o 8 10 - o + 9 11 o - o 10 11 + - o 10 11 + o o " + }, + { + "local_env": "P2_1/c\nCa (4e) [O][Ca][O].[O].[O].[O].[O].[O]\nCa (4e) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (4e) [O][Si]\nO (4e) [O][Si]\nO (4e) [O][Si]\nSi (4e) [O][Si]([O])([O])[O]\nO (4e) [Si]O[Ca]", + "composition": "Ca8O16Si4", + "cif_symmetrized": "data_Ca2SiO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.58\n_cell_length_b 6.82\n_cell_length_c 10.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 355.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.2 0.16 0.93 1.0\n Ca Ca1 4 0.48 0.5 0.2 1.0\n Si Si2 4 0.15 0.72 0.92 1.0\n O O3 4 0.17 0.25 0.7 1.0\n O O4 4 0.22 0.67 0.57 1.0\n O O5 4 0.23 0.01 0.44 1.0\n O O6 4 0.35 0.67 0.36 1.0\n", + "cif_p1": "data_Ca2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 6.82\n_cell_length_c 9.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 355.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca20 1 0.72 0.5 0.2 1.0\n Ca Ca21 1 0.78 0.0 0.3 1.0\n Ca Ca22 1 0.28 0.5 0.8 1.0\n Ca Ca23 1 0.22 1.0 0.7 1.0\n Ca Ca24 1 0.73 0.16 0.93 1.0\n Ca Ca25 1 0.77 0.66 0.57 1.0\n Ca Ca26 1 0.27 0.84 0.07 1.0\n Ca Ca27 1 0.23 0.34 0.43 1.0\n Si Si16 1 0.77 0.72 0.92 1.0\n Si Si17 1 0.73 0.22 0.58 1.0\n Si Si18 1 0.23 0.28 0.08 1.0\n Si Si19 1 0.27 0.78 0.42 1.0\n O O0 1 0.85 0.83 0.07 1.0\n O O1 1 0.65 0.33 0.43 1.0\n O O2 1 0.15 0.17 0.93 1.0\n O O3 1 0.35 0.67 0.57 1.0\n O O4 1 0.51 0.83 0.86 1.0\n O O5 1 0.99 0.33 0.64 1.0\n O O6 1 0.49 0.17 0.14 1.0\n O O7 1 0.01 0.67 0.36 1.0\n O O8 1 0.98 0.75 0.8 1.0\n O O9 1 0.52 0.25 0.7 1.0\n O O10 1 0.02 0.25 0.2 1.0\n O O11 1 0.48 0.75 0.3 1.0\n O O12 1 0.22 0.01 0.44 1.0\n O O13 1 0.28 0.51 0.06 1.0\n O O14 1 0.78 0.99 0.56 1.0\n O O15 1 0.72 0.49 0.94 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 6.3 2 79\nCa 3 3.5 1 79 2 180\nCa 3 3.6 2 66 4 -136\nCa 1 3.6 3 33 4 67\nCa 1 3.6 6 98 4 17\nCa 3 3.6 1 33 6 180\nSi 3 3.2 6 55 5 69\nSi 6 3.0 2 33 8 78\nSi 1 3.2 8 55 7 -69\nSi 8 3.0 4 33 6 -78\nO 1 2.7 7 60 12 -120\nO 10 1.7 8 47 1 -1\nO 3 2.7 5 60 10 120\nO 12 1.7 6 47 3 1\nO 9 1.7 4 13 3 -78\nO 10 1.7 6 59 14 129\nO 11 1.7 2 13 1 78\nO 12 1.7 8 59 16 -129\nO 9 1.7 6 46 17 -133\nO 10 1.7 3 23 5 50\nO 11 1.7 8 46 19 133\nO 12 1.7 1 23 7 -50\nO 8 2.2 23 78 22 -18\nO 11 1.6 7 10 23 176\nO 6 2.2 21 78 24 18\nO 9 1.6 5 10 21 -176", + "mbid": "mb-log-kvrh-09199", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 5.58 6.82 9.38 90 94 90", + "crystal_text_llm": "5.6 6.8 9.4\n90 94 90\nCa\n0.72 0.50 0.20\nCa\n0.78 0.00 0.30\nCa\n0.28 0.50 0.80\nCa\n0.22 1.00 0.70\nCa\n0.73 0.16 0.93\nCa\n0.77 0.66 0.57\nCa\n0.27 0.84 0.07\nCa\n0.23 0.34 0.43\nSi\n0.77 0.72 0.92\nSi\n0.73 0.22 0.58\nSi\n0.23 0.28 0.08\nSi\n0.27 0.78 0.42\nO\n0.85 0.83 0.07\nO\n0.65 0.33 0.43\nO\n0.15 0.17 0.93\nO\n0.35 0.67 0.57\nO\n0.51 0.83 0.86\nO\n0.99 0.33 0.64\nO\n0.49 0.17 0.14\nO\n0.01 0.67 0.36\nO\n0.98 0.75 0.80\nO\n0.52 0.25 0.70\nO\n0.02 0.25 0.20\nO\n0.48 0.75 0.30\nO\n0.22 0.01 0.44\nO\n0.28 0.51 0.06\nO\n0.78 0.99 0.56\nO\n0.72 0.49 0.94", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 0 18 o o o 0 27 o o - 0 13 o o o 0 25 o o o 0 23 o o o 0 22 + o o 0 12 o o o 0 19 + o o 1 23 o - o 1 18 o o o 1 13 o o o 1 12 o - o 1 19 + - o 1 26 o - o 1 22 + o o 1 24 + o o 2 17 - o o 2 14 o o o 2 20 - o o 2 21 o o o 2 27 o o o 2 15 o o o 2 25 o o + 2 16 o o o 3 26 - o o 3 20 - o o 3 24 o + o 3 17 - + o 3 14 o + o 3 15 o o o 3 16 o o o 3 21 o + o 4 16 o - o 4 21 o o o 4 18 o o + 4 27 o o o 4 12 o - + 4 14 + o o 5 13 o o o 5 15 o o o 5 17 o o o 5 19 + o o 5 26 o o o 5 20 o o o 6 12 - o o 6 14 o + - 6 25 o o o 6 16 o o - 6 23 o o o 6 18 o + o 7 22 o o o 7 24 o o o 7 17 - o o 7 19 o o o 7 13 o o o 7 15 o o o 8 27 o o o 8 16 o o o 8 20 o o o 8 12 o o + 9 13 o o o 9 21 o o o 9 26 o - o 9 17 o o o 10 14 o o - 10 22 o o o 10 18 o o o 10 25 o o o 11 19 o o o 11 24 o + o 11 23 o o o 11 15 o o o " + }, + { + "local_env": "Pnma\nSe (4c) [Cu]1[Cu][Cu][Se]1.[Cu].[Sb]\nSb (4c) [Cu][Se][Cu][Se][Cu].[Cu][Se][Cu].[Sb]\nCu (4c) [Se][Cu]123[Se][Cu]3[Se][Cu]2[Se]1\nSe (8d) [Cu][Se][Cu].[Cu][Cu].[Sb]\nCu (8d) [Se][Cu]12([Se])[Se][Cu]2[Se]1", + "composition": "Cu12Sb4Se12", + "cif_symmetrized": "data_Cu3SbSe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.05\n_cell_length_b 10.58\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Cu3SbSe3\n_chemical_formula_sum 'Cu12 Sb4 Se12'\n_cell_volume 589.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.1 0.05 0.25 1.0\n Cu Cu1 4 0.19 0.25 0.43 1.0\n Sb Sb2 4 0.24 0.25 0.89 1.0\n Se Se3 8 0.16 0.06 0.65 1.0\n Se Se4 4 0.0 0.75 0.86 1.0\n", + "cif_p1": "data_Cu3SbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.92\n_cell_length_b 8.05\n_cell_length_c 10.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbSe3\n_chemical_formula_sum 'Cu12 Sb4 Se12'\n_cell_volume 589.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.07 0.69 0.25 1.0\n Cu Cu1 1 0.57 0.81 0.75 1.0\n Cu Cu2 1 0.93 0.31 0.75 1.0\n Cu Cu3 1 0.43 0.19 0.25 1.0\n Cu Cu4 1 0.25 0.1 0.05 1.0\n Cu Cu5 1 0.75 0.4 0.95 1.0\n Cu Cu6 1 0.25 0.6 0.45 1.0\n Cu Cu7 1 0.75 0.9 0.55 1.0\n Cu Cu8 1 0.75 0.9 0.95 1.0\n Cu Cu9 1 0.25 0.6 0.05 1.0\n Cu Cu10 1 0.75 0.4 0.55 1.0\n Cu Cu11 1 0.25 0.1 0.45 1.0\n Sb Sb24 1 0.11 0.76 0.75 1.0\n Sb Sb25 1 0.61 0.74 0.25 1.0\n Sb Sb26 1 0.39 0.26 0.75 1.0\n Sb Sb27 1 0.89 0.24 0.25 1.0\n Se Se12 1 0.35 0.84 0.94 1.0\n Se Se13 1 0.85 0.66 0.06 1.0\n Se Se14 1 0.65 0.16 0.44 1.0\n Se Se15 1 0.15 0.34 0.56 1.0\n Se Se16 1 0.14 1.0 0.25 1.0\n Se Se17 1 0.64 0.5 0.75 1.0\n Se Se18 1 0.36 0.5 0.25 1.0\n Se Se19 1 0.86 0.0 0.75 1.0\n Se Se20 1 0.65 0.16 0.06 1.0\n Se Se21 1 0.15 0.34 0.94 1.0\n Se Se22 1 0.85 0.66 0.44 1.0\n Se Se23 1 0.35 0.84 0.56 1.0\n", + "zmatrix": "Cu\nCu 1 6.4\nCu 2 4.8 1 100\nCu 1 4.8 3 47 2 -180\nCu 4 2.6 1 89 3 179\nCu 3 2.6 2 60 4 -130\nCu 1 2.6 4 60 2 -16\nCu 2 2.6 7 75 3 90\nCu 2 2.6 6 69 8 -104\nCu 1 2.6 5 46 4 110\nCu 3 2.6 7 26 8 -81\nCu 4 2.6 7 69 5 -104\nSb 2 3.2 7 55 8 147\nSb 8 3.5 7 52 10 -10\nSb 12 3.5 11 52 6 10\nSb 4 3.2 11 55 14 83\nSe 2 2.5 13 55 9 1\nSe 14 2.7 16 59 10 -83\nSe 11 2.4 4 32 16 -79\nSe 12 2.4 7 34 15 48\nSe 1 2.5 14 72 7 112\nSe 6 2.4 11 28 2 22\nSe 7 2.4 10 28 4 22\nSe 3 2.5 19 67 15 82\nSe 4 2.5 16 55 5 -1\nSe 15 2.7 13 59 20 -118\nSe 8 2.4 11 34 14 -48\nSe 7 2.4 2 32 13 79", + "mbid": "mb-log-kvrh-09206", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se 6.92 8.05 10.58 90 90 90", + "crystal_text_llm": "6.9 8.0 10.6\n90 90 90\nCu\n0.07 0.69 0.25\nCu\n0.57 0.81 0.75\nCu\n0.93 0.31 0.75\nCu\n0.43 0.19 0.25\nCu\n0.25 0.10 0.05\nCu\n0.75 0.40 0.95\nCu\n0.25 0.60 0.45\nCu\n0.75 0.90 0.55\nCu\n0.75 0.90 0.95\nCu\n0.25 0.60 0.05\nCu\n0.75 0.40 0.55\nCu\n0.25 0.10 0.45\nSb\n0.11 0.76 0.75\nSb\n0.61 0.74 0.25\nSb\n0.39 0.26 0.75\nSb\n0.89 0.24 0.25\nSe\n0.35 0.84 0.94\nSe\n0.85 0.66 0.06\nSe\n0.65 0.16 0.44\nSe\n0.15 0.34 0.56\nSe\n0.14 1.00 0.25\nSe\n0.64 0.50 0.75\nSe\n0.36 0.50 0.25\nSe\n0.86 0.00 0.75\nSe\n0.65 0.16 0.06\nSe\n0.15 0.34 0.94\nSe\n0.85 0.66 0.44\nSe\n0.35 0.84 0.56", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Sb Sb Sb Sb Se Se Se Se Se Se Se Se Se Se Se Se 0 17 - o o 0 26 - o o 0 9 o o o 0 22 o o o 0 6 o o o 0 20 o o o 0 13 - o o 1 27 o o o 1 16 o o o 1 21 o o o 1 7 o o o 1 23 o + o 1 8 o o o 1 12 o o o 2 23 o o o 2 10 o o o 2 21 o o o 2 5 o o o 2 19 + o o 2 25 + o o 2 14 + o o 3 4 o o o 3 11 o o o 3 20 o - o 3 22 o o o 3 24 o o o 3 18 o o o 3 15 o o o 4 20 o - o 4 25 o o - 4 16 o - - 4 24 o o o 5 24 o o + 5 21 o o o 5 25 + o o 5 17 o o + 6 19 o o o 6 26 - o o 6 22 o o o 6 27 o o o 7 27 o o o 7 18 o + o 7 26 o o o 7 23 o + o 8 16 o o o 8 24 o + + 8 17 o o + 8 23 o + o 9 25 o o - 9 17 - o o 9 22 o o o 9 16 o o - 10 18 o o o 10 21 o o o 10 19 + o o 10 26 o o o 11 20 o - o 11 19 o o o 11 27 o - o 11 18 o o o 12 23 - + o 12 27 o o o 12 16 o o o 13 22 o o o 13 17 o o o 13 26 o o o 14 19 o o o 14 25 o o o 14 21 o o o 15 24 o o o 15 18 o o o 15 20 + - o " + }, + { + "local_env": "Pm-3m\nPu (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Pu]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Pu]1234[Rh@]56[Rh]782[Rh]29%104[Rh]4%113[Rh@@]31[Pu@@]15[Rh@@]56[Rh@@]67[Pu]7894[Rh@]4%11[Rh]231[Pu]%105674", + "composition": "PuRh3", + "cif_symmetrized": "data_PuRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PuRh3\n_chemical_formula_sum 'Pu1 Rh3'\n_cell_volume 64.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PuRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuRh3\n_chemical_formula_sum 'Pu1 Rh3'\n_cell_volume 64.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu3 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.0 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pu\nRh 1 2.8\nRh 1 2.8 2 60\nRh 2 2.8 3 60 1 71", + "mbid": "mb-log-kvrh-09212", + "atom_sequences": "Pu Rh Rh Rh", + "atom_sequences_plusplus": "Pu Rh Rh Rh 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nPu\n0.00 0.00 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00", + "slices": "Pu Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nSc (1a) [ScH6]\nH (1b) [Pd]123[PdH]45[Pd]62[Pd]21[Pd]34[Pd]562\nPd (3c) [PdH6]\nH (3d) [Pd@@]123[PdH]45[Sc@]62[Pd@@]21[Sc@@]34[Pd@]562", + "composition": "H4Pd3Sc", + "cif_symmetrized": "data_ScH4Pd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScH4Pd3\n_chemical_formula_sum 'Sc1 H4 Pd3'\n_cell_volume 75.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n H H1 3 0.0 0.0 0.5 1.0\n Pd Pd2 3 0.0 0.5 0.5 1.0\n H H3 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ScH4Pd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScH4Pd3\n_chemical_formula_sum 'Sc1 H4 Pd3'\n_cell_volume 75.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n H H1 1 0.5 0.0 0.0 1.0\n H H2 1 0.0 0.5 0.0 1.0\n H H3 1 0.0 0.0 0.5 1.0\n H H4 1 0.5 0.5 0.5 1.0\n Pd Pd5 1 0.0 0.5 0.5 1.0\n Pd Pd6 1 0.5 0.0 0.5 1.0\n Pd Pd7 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sc\nH 1 2.1\nH 1 2.1 2 90\nH 1 2.1 2 90 3 -90\nH 4 3.0 2 60 3 -71\nPd 4 2.1 5 45 3 -55\nPd 4 2.1 5 45 2 55\nPd 2 2.1 3 45 5 -55", + "mbid": "mb-log-kvrh-09217", + "atom_sequences": "Sc H H H H Pd Pd Pd", + "atom_sequences_plusplus": "Sc H H H H Pd Pd Pd 4.22 4.22 4.22 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nH\n0.50 0.00 0.00\nH\n0.00 0.50 0.00\nH\n0.00 0.00 0.50\nH\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Sc H H H H Pd Pd Pd 0 1 - o o 0 1 o o o 0 2 o - o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o - o 1 7 o o o 1 6 o o - 1 6 o o o 2 7 - o o 2 7 o o o 2 5 o o - 2 5 o o o 3 6 - o o 3 6 o o o 3 5 o - o 3 5 o o o 4 5 o o o 4 5 + o o 4 6 o o o 4 6 o + o 4 7 o o o 4 7 o o + " + }, + { + "local_env": "R-3\nCo (2c) [O][Co]([O])([O])([O])([O])[O]\nSn (2c) [O][Sn]([O])([O])[O].[O].[O]\nO (6f) [Co]O[Sn].[Co][Sn]", + "composition": "Co2O6Sn2", + "cif_symmetrized": "data_CoSnO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.36\n_cell_length_b 5.36\n_cell_length_c 14.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CoSnO3\n_chemical_formula_sum 'Co6 Sn6 O18'\n_cell_volume 354.13\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 6 0.0 0.0 0.36 1.0\n Sn Sn1 6 0.0 0.0 0.15 1.0\n O O2 18 0.0 0.7 0.75 1.0\n", + "cif_p1": "data_CoSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36\n_cell_length_b 5.67\n_cell_length_c 5.36\n_cell_angle_alpha 118.2\n_cell_angle_beta 60.0\n_cell_angle_gamma 118.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSnO3\n_chemical_formula_sum 'Co2 Sn2 O6'\n_cell_volume 118.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.36 0.07 0.36 1.0\n Co Co1 1 0.64 0.93 0.64 1.0\n Sn Sn2 1 0.15 0.44 0.15 1.0\n Sn Sn3 1 0.85 0.56 0.85 1.0\n O O4 1 0.05 0.25 0.45 1.0\n O O5 1 0.45 0.25 0.76 1.0\n O O6 1 0.24 0.75 0.95 1.0\n O O7 1 0.76 0.25 0.05 1.0\n O O8 1 0.55 0.75 0.24 1.0\n O O9 1 0.95 0.75 0.55 1.0\n", + "zmatrix": "Co\nCo 1 4.0\nSn 1 3.6 2 61\nSn 2 3.6 1 61 3 180\nO 3 2.1 1 31 2 -91\nO 1 2.1 4 25 5 -79\nO 2 2.1 6 54 5 69\nO 1 2.1 5 104 6 -109\nO 2 2.1 3 25 8 75\nO 4 2.1 2 31 8 58", + "mbid": "mb-log-kvrh-09220", + "atom_sequences": "Co Co Sn Sn O O O O O O", + "atom_sequences_plusplus": "Co Co Sn Sn O O O O O O 5.36 5.67 5.36 118 60 118", + "crystal_text_llm": "5.4 5.7 5.4\n118 59 118\nCo\n0.36 0.07 0.36\nCo\n0.64 0.93 0.64\nSn\n0.15 0.44 0.15\nSn\n0.85 0.56 0.85\nO\n0.05 0.25 0.45\nO\n0.45 0.25 0.76\nO\n0.24 0.75 0.95\nO\n0.76 0.25 0.05\nO\n0.55 0.75 0.24\nO\n0.95 0.75 0.55", + "slices": "Co Co Sn Sn O O O O O O 0 6 o - - 0 9 - - o 0 4 o o o 0 8 o - o 0 7 o o o 0 5 o o o 1 8 o o o 1 6 o o o 1 5 o + o 1 9 o o o 1 4 + + o 1 7 o + + 2 7 - o o 2 4 o o o 2 6 o o - 2 9 - o o 2 5 o o - 2 8 o o o 3 5 o o o 3 8 o o + 3 4 + o o 3 7 o o + 3 9 o o o 3 6 + o o " + }, + { + "local_env": "I4_1/amd\nO (2a) [Pd]O[Pd].[Pd].[Pd]\nPd (4c) [O][Pd](Cl)(Cl)[O]\nCl (4e) Cl[Pd].[Pd]", + "composition": "Cl4O2Pd4", + "cif_symmetrized": "data_Pd2Cl2O\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Pd2Cl2O\n_chemical_formula_sum 'Pd8 Cl8 O4'\n_cell_volume 421.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 8 0.0 0.25 0.12 1.0\n Cl Cl1 8 0.0 0.0 0.29 1.0\n O O2 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pd2Cl2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 6.8\n_cell_angle_alpha 118.45\n_cell_angle_beta 118.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd2Cl2O\n_chemical_formula_sum 'Pd4 Cl4 O2'\n_cell_volume 210.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd6 1 0.0 0.5 0.0 1.0\n Pd Pd7 1 0.0 0.0 0.5 1.0\n Pd Pd8 1 0.5 0.0 0.5 1.0\n Pd Pd9 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.58 0.83 0.16 1.0\n Cl Cl3 1 0.83 0.58 0.66 1.0\n Cl Cl4 1 0.17 0.42 0.34 1.0\n Cl Cl5 1 0.42 0.17 0.84 1.0\n O O0 1 0.88 0.12 0.75 1.0\n O O1 1 0.12 0.88 0.25 1.0\n", + "zmatrix": "Pd\nPd 1 5.7\nPd 2 3.2 1 74\nPd 1 3.2 3 32 2 -61\nCl 1 3.7 4 116 3 43\nCl 3 3.7 5 30 4 -163\nCl 1 2.4 4 46 6 -44\nCl 3 2.4 2 46 7 104\nO 3 2.0 8 96 6 62\nO 1 2.0 5 61 7 92", + "mbid": "mb-log-kvrh-09221", + "atom_sequences": "Pd Pd Pd Pd Cl Cl Cl Cl O O", + "atom_sequences_plusplus": "Pd Pd Pd Pd Cl Cl Cl Cl O O 6.48 6.48 6.8 118 118 90", + "crystal_text_llm": "6.5 6.5 6.8\n118 118 89\nPd\n0.00 0.50 0.00\nPd\n0.00 0.00 0.50\nPd\n0.50 0.00 0.50\nPd\n0.00 0.00 0.00\nCl\n0.58 0.83 0.16\nCl\n0.83 0.58 0.66\nCl\n0.17 0.42 0.34\nCl\n0.42 0.17 0.84\nO\n0.88 0.12 0.75\nO\n0.12 0.88 0.25", + "slices": "Pd Pd Pd Pd Cl Cl Cl Cl O O 0 8 - o - 0 5 - o - 0 6 o o o 0 9 o o o 1 4 - - o 1 8 - o o 1 9 o - o 1 7 o o o 2 9 o - o 2 7 o o o 2 4 o - o 2 8 o o o 3 5 - - - 3 8 - o - 3 9 o - o 3 6 o o o " + }, + { + "local_env": "C2/c\nV (2d) [O][V](F)(F)(F)(F)[O]\nO (2e) [V]O[V]\nF (4f) [O][V](=O)F.[O][V][O]", + "composition": "F4O2V2", + "cif_symmetrized": "data_VOF2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.76\n_cell_length_b 5.29\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 125.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural VOF2\n_chemical_formula_sum 'V4 O4 F8'\n_cell_volume 205.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.25 0.25 0.5 1.0\n O O1 4 0.0 0.33 0.25 1.0\n F F2 8 0.2 0.05 0.75 1.0\n", + "cif_p1": "data_VOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.3\n_cell_length_c 5.12\n_cell_angle_alpha 85.95\n_cell_angle_beta 117.7\n_cell_angle_gamma 63.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF2\n_chemical_formula_sum 'V2 O2 F4'\n_cell_volume 102.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.5 0.5 1.0\n O O2 1 0.08 0.25 0.83 1.0\n O O3 1 0.92 0.75 0.17 1.0\n F F4 1 0.5 0.25 0.65 1.0\n F F5 1 0.89 0.25 0.25 1.0\n F F6 1 0.11 0.75 0.75 1.0\n F F7 1 0.5 0.75 0.35 1.0\n", + "zmatrix": "V\nV 1 3.8\nO 2 1.8 1 97\nO 2 6.3 1 88 3 136\nF 2 2.0 3 91 1 -77\nF 4 2.7 5 39 1 -47\nF 2 2.0 3 91 5 -90\nF 4 2.7 6 62 5 -14", + "mbid": "mb-log-kvrh-09224", + "atom_sequences": "V V O O F F F F", + "atom_sequences_plusplus": "V V O O F F F F 5.12 5.3 5.12 85 117 63", + "crystal_text_llm": "5.1 5.3 5.1\n85 117 63\nV\n0.00 0.00 0.00\nV\n0.00 0.50 0.50\nO\n0.08 0.25 0.83\nO\n0.92 0.75 0.17\nF\n0.50 0.25 0.65\nF\n0.89 0.25 0.25\nF\n0.11 0.75 0.75\nF\n0.50 0.75 0.35", + "slices": "V V O O F F F F 0 6 o - - 0 3 - - o 0 4 - o - 0 7 o - o 0 2 o o - 0 5 - o o 1 5 - o o 1 2 o o o 1 7 - o o 1 4 o o o 1 3 - o o 1 6 o o o " + }, + { + "local_env": "Pm-3m\nPt (1a) [Fe]1234[Fe]567[Fe]891[Pt]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nFe (3c) [Fe@]123[Fe@]45[Pt@@]61[Fe@@]17[Pt@]84[Fe]495[Fe]5%102[Pt]2%113[Fe]361[Fe]19%102[Pt]245[Fe]%1131[Fe@@]782", + "composition": "Fe3Pt", + "cif_symmetrized": "data_Fe3Pt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe3Pt\n_chemical_formula_sum 'Fe3 Pt1'\n_cell_volume 52.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Fe3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Pt\n_chemical_formula_sum 'Fe3 Pt1'\n_cell_volume 52.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.5 0.5 1.0\n Fe Fe1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nFe 1 2.7 2 60\nPt 2 2.7 1 60 3 71", + "mbid": "mb-log-kvrh-09237", + "atom_sequences": "Fe Fe Fe Pt", + "atom_sequences_plusplus": "Fe Fe Fe Pt 3.75 3.75 3.75 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Pt 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "R3m\nO (1a) O=[P]\nP (1a) [O]P(=O)([O])[O]\nO (3b) [Fe]O[Fe].[Fe]\nFe (3b) [O][Fe]([O])([O])([O])[O]\nO (3b) [P]O[Fe]", + "composition": "Fe3O7P", + "cif_symmetrized": "data_Fe3PO7\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 8.16\n_cell_length_b 8.16\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural Fe3PO7\n_chemical_formula_sum 'Fe9 P3 O21'\n_cell_volume 401.69\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 9 0.07 0.54 0.08 1.0\n P P1 3 0.0 0.0 0.0 1.0\n O O2 9 0.21 0.42 0.18 1.0\n O O3 9 0.21 0.1 0.94 1.0\n O O4 3 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_Fe3PO7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 5.25\n_cell_angle_alpha 101.94\n_cell_angle_beta 101.94\n_cell_angle_gamma 101.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3PO7\n_chemical_formula_sum 'Fe3 P1 O7'\n_cell_volume 133.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe8 1 0.54 0.54 0.15 1.0\n Fe Fe9 1 0.15 0.54 0.54 1.0\n Fe Fe10 1 0.54 0.15 0.54 1.0\n P P7 1 0.0 0.0 0.0 1.0\n O O0 1 0.15 0.83 0.83 1.0\n O O1 1 0.83 0.83 0.15 1.0\n O O2 1 0.83 0.15 0.83 1.0\n O O3 1 0.77 0.39 0.39 1.0\n O O4 1 0.23 0.23 0.23 1.0\n O O5 1 0.39 0.39 0.77 1.0\n O O6 1 0.39 0.77 0.39 1.0\n", + "zmatrix": "Fe\nFe 1 3.2\nFe 1 3.2 2 60\nP 2 3.4 1 62 3 -72\nO 2 1.9 1 129 3 118\nO 1 1.9 2 129 3 -118\nO 3 1.9 2 129 1 118\nO 3 1.9 1 35 7 -22\nO 4 1.6 1 33 3 34\nO 3 1.9 2 35 9 -166\nO 1 1.9 2 35 9 166", + "mbid": "mb-log-kvrh-09239", + "atom_sequences": "Fe Fe Fe P O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe P O O O O O O O 5.25 5.25 5.25 101 101 101", + "crystal_text_llm": "5.3 5.3 5.3\n101 101 101\nFe\n0.54 0.54 0.15\nFe\n0.15 0.54 0.54\nFe\n0.54 0.15 0.54\nP\n0.00 0.00 0.00\nO\n0.15 0.83 0.83\nO\n0.83 0.83 0.15\nO\n0.83 0.15 0.83\nO\n0.77 0.39 0.39\nO\n0.23 0.23 0.23\nO\n0.39 0.39 0.77\nO\n0.39 0.77 0.39", + "slices": "Fe Fe Fe P O O O O O O O 0 9 o o - 0 8 o o o 0 10 o o o 0 7 o o o 0 5 o o o 1 7 - o o 1 4 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 10 o - o 2 8 o o o 2 9 o o o 2 6 o o o 2 7 o o o 3 5 - - o 3 6 - o - 3 4 o - - 3 8 o o o " + }, + { + "local_env": "P2_1/c\nV (4e) [O][V](F)(F)(F)([O])[O]\nF (4e) [O][V]F.F[V].F[V].[F]\nO (4e) [V]O[V].[V]", + "composition": "F4O4V4", + "cif_symmetrized": "data_VOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.23\n_cell_length_b 4.67\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V4 O4 F4'\n_cell_volume 139.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.22 0.52 0.34 1.0\n O O1 4 0.08 0.72 0.62 1.0\n F F2 4 0.42 0.23 0.11 1.0\n", + "cif_p1": "data_VOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 4.67\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 87.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V4 O4 F4'\n_cell_volume 139.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.22 0.48 0.66 1.0\n V V1 1 0.22 0.02 0.16 1.0\n V V2 1 0.78 0.98 0.84 1.0\n V V3 1 0.78 0.52 0.34 1.0\n O O4 1 0.08 0.22 0.88 1.0\n O O5 1 0.08 0.28 0.38 1.0\n O O6 1 0.92 0.72 0.62 1.0\n O O7 1 0.92 0.78 0.12 1.0\n F F8 1 0.42 0.77 0.89 1.0\n F F9 1 0.42 0.73 0.39 1.0\n F F10 1 0.58 0.27 0.61 1.0\n F F11 1 0.58 0.23 0.11 1.0\n", + "zmatrix": "V\nV 1 3.6\nV 1 3.9 2 127\nV 1 3.3 3 59 2 0\nO 1 1.9 2 98 4 -135\nO 2 1.9 1 24 5 83\nO 3 1.9 4 24 1 142\nO 4 1.9 7 95 3 99\nF 3 2.1 1 25 7 -155\nF 4 2.1 1 39 6 82\nF 1 2.1 4 39 10 -180\nF 2 2.1 4 25 11 -145", + "mbid": "mb-log-kvrh-09249", + "atom_sequences": "V V V V O O O O F F F F", + "atom_sequences_plusplus": "V V V V O O O O F F F F 5.23 4.67 5.71 90 87 90", + "crystal_text_llm": "5.2 4.7 5.7\n90 87 90\nV\n0.22 0.48 0.66\nV\n0.22 0.02 0.16\nV\n0.78 0.98 0.84\nV\n0.78 0.52 0.34\nO\n0.08 0.22 0.88\nO\n0.08 0.28 0.38\nO\n0.92 0.72 0.62\nO\n0.92 0.78 0.12\nF\n0.42 0.77 0.89\nF\n0.42 0.73 0.39\nF\n0.58 0.27 0.61\nF\n0.58 0.23 0.11", + "slices": "V V V V O O O O F F F F 0 5 o o o 0 4 o o o 0 6 - o o 0 10 o o o 0 9 o o o 0 8 o o o 1 7 - - o 1 4 o o - 1 5 o o o 1 8 o - - 1 9 o - o 1 11 o o o 2 8 o o o 2 10 o + o 2 11 o + + 2 6 o o o 2 7 o o + 2 4 + + o 3 11 o o o 3 10 o o o 3 9 o o o 3 5 + o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "C2/m\nNi (1a) [O][Ni]([O])([O])[O].[O].[O]\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nNi (2g) [O][Ni]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O].[O].[O].[O].[O]\nO (2i) [Na][Ni]O[Ni][Na].[Ni].[Ni]\nO (4j) [Ni]O[Ni].[Na][Ni].[Na].[Ni]", + "composition": "Na2Ni4O6", + "cif_symmetrized": "data_NaNi2O3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.34\n_cell_length_b 8.93\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NaNi2O3\n_chemical_formula_sum 'Na4 Ni8 O12'\n_cell_volume 235.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.17 0.5 1.0\n Ni Ni1 4 0.0 0.34 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.0 1.0\n Ni Ni3 2 0.0 0.5 0.5 1.0\n O O4 8 0.23 0.15 0.21 1.0\n O O5 4 0.21 0.5 0.25 1.0\n", + "cif_p1": "data_NaNi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.2\n_cell_length_c 5.2\n_cell_angle_alpha 118.2\n_cell_angle_beta 79.23\n_cell_angle_gamma 79.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNi2O3\n_chemical_formula_sum 'Na2 Ni4 O6'\n_cell_volume 117.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.17 0.83 1.0\n Na Na1 1 0.5 0.83 0.17 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Ni Ni3 1 0.0 0.66 0.34 1.0\n Ni Ni4 1 0.0 0.34 0.66 1.0\n Ni Ni5 1 0.5 0.5 0.5 1.0\n O O6 1 0.25 0.29 0.29 1.0\n O O7 1 0.21 0.62 0.92 1.0\n O O8 1 0.21 0.92 0.62 1.0\n O O9 1 0.79 0.38 0.08 1.0\n O O10 1 0.79 0.08 0.38 1.0\n O O11 1 0.75 0.71 0.71 1.0\n", + "zmatrix": "Na\nNa 1 5.9\nNi 2 5.3 1 56\nNi 2 3.0 3 30 1 -90\nNi 4 2.9 1 31 3 57\nNi 1 2.9 2 0 5 6\nO 5 2.0 4 43 6 -48\nO 5 2.1 6 45 1 63\nO 4 2.1 6 45 2 -63\nO 6 2.1 2 51 7 97\nO 6 2.1 1 51 10 0\nO 6 2.0 11 84 10 -85", + "mbid": "mb-log-kvrh-09258", + "atom_sequences": "Na Na Ni Ni Ni Ni O O O O O O", + "atom_sequences_plusplus": "Na Na Ni Ni Ni Ni O O O O O O 5.31 5.2 5.2 118 79 79", + "crystal_text_llm": "5.3 5.2 5.2\n118 79 79\nNa\n0.50 0.17 0.83\nNa\n0.50 0.83 0.17\nNi\n0.00 0.00 0.00\nNi\n0.00 0.66 0.34\nNi\n0.00 0.34 0.66\nNi\n0.50 0.50 0.50\nO\n0.25 0.29 0.29\nO\n0.21 0.62 0.92\nO\n0.21 0.92 0.62\nO\n0.79 0.38 0.08\nO\n0.79 0.08 0.38\nO\n0.75 0.71 0.71", + "slices": "Na Na Ni Ni Ni Ni O O O O O O 0 8 o - o 0 7 o o o 0 6 o o + 0 10 o o o 0 11 o - o 0 9 o o + 1 7 o o - 1 6 o + o 1 8 o o o 1 11 o o - 1 9 o o o 1 10 o + o 2 9 - o o 2 10 - o o 2 8 o - - 2 7 o - - 2 6 o o o 2 11 - - - 3 9 - o o 3 10 - + o 3 11 - o o 3 7 o o - 3 6 o o o 3 8 o o o 4 10 - o o 4 11 - o o 4 9 - o + 4 6 o o o 4 8 o - o 4 7 o o o 5 6 o o o 5 8 o o o 5 7 o o o 5 9 o o o 5 10 o o o 5 11 o o o " + }, + { + "local_env": "P1\nCo (1a) [O][Co]([O])([O])[O]\nV (1a) [O][V]([O])([O])[O]\nV (1a) [O][V]([O])([O])[O]\nV (1a) [O][V]([O])([O])[O]\nO (1a) [V]O[Co]\nO (1a) [V]O[Co]\nO (1a) [V]O[Co]\nO (1a) [V]O[Co]\nO (1a) [V]O[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V]", + "composition": "CoO8V3", + "cif_symmetrized": "data_V3CoO8\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 7.35\n_cell_angle_alpha 89.47\n_cell_angle_beta 89.5\n_cell_angle_gamma 89.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3CoO8\n_chemical_formula_sum 'V3 Co1 O8'\n_cell_volume 229.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.43 0.37 1.0\n V V1 1 0.5 0.57 0.63 1.0\n V V2 1 0.99 0.94 0.12 1.0\n Co Co3 1 0.49 0.07 0.88 1.0\n O O4 1 0.06 0.13 0.31 1.0\n O O5 1 0.06 0.63 0.18 1.0\n O O6 1 0.16 0.02 0.94 1.0\n O O7 1 0.2 0.52 0.56 1.0\n O O8 1 0.55 0.86 0.67 1.0\n O O9 1 0.55 0.4 0.82 1.0\n O O10 1 0.69 0.47 0.44 1.0\n O O11 1 0.7 0.96 0.07 1.0\n", + "cif_p1": "data_V3CoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 7.35\n_cell_length_c 5.59\n_cell_angle_alpha 90.5\n_cell_angle_beta 89.94\n_cell_angle_gamma 90.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3CoO8\n_chemical_formula_sum 'V3 Co1 O8'\n_cell_volume 229.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.06 0.12 0.01 1.0\n V V1 1 0.43 0.63 0.5 1.0\n V V2 1 0.57 0.37 1.0 1.0\n Co Co3 1 0.93 0.88 0.51 1.0\n O O4 1 0.04 0.07 0.3 1.0\n O O5 1 0.14 0.67 0.45 1.0\n O O6 1 0.37 0.18 0.94 1.0\n O O7 1 0.48 0.56 0.8 1.0\n O O8 1 0.53 0.44 0.31 1.0\n O O9 1 0.6 0.82 0.45 1.0\n O O10 1 0.87 0.31 0.94 1.0\n O O11 1 0.98 0.94 0.84 1.0\n", + "zmatrix": "V\nV 1 5.0\nV 2 3.4 1 97\nCo 2 3.3 3 96 1 -141\nO 1 1.7 2 70 3 26\nO 2 1.7 3 117 5 63\nO 3 1.8 5 38 2 164\nO 2 1.8 3 17 6 72\nO 2 1.8 6 110 8 119\nO 2 1.7 4 25 6 14\nO 3 1.8 7 111 8 -121\nO 4 1.9 10 110 8 -50", + "mbid": "mb-log-kvrh-09268", + "atom_sequences": "V V V Co O O O O O O O O", + "atom_sequences_plusplus": "V V V Co O O O O O O O O 5.59 7.35 5.59 90 89 90", + "crystal_text_llm": "5.6 7.3 5.6\n90 89 90\nV\n0.06 0.12 0.01\nV\n0.43 0.63 0.50\nV\n0.57 0.37 1.00\nCo\n0.93 0.88 0.51\nO\n0.04 0.07 0.30\nO\n0.14 0.67 0.45\nO\n0.37 0.18 0.94\nO\n0.48 0.56 0.80\nO\n0.53 0.44 0.31\nO\n0.60 0.82 0.45\nO\n0.87 0.31 0.94\nO\n0.98 0.94 0.84", + "slices": "V V V Co O O O O O O O O 0 11 - - - 0 4 o o o 0 10 - o - 0 6 o o - 1 5 o o o 1 8 o o o 1 7 o o o 1 9 o o o 2 6 o o o 2 7 o o o 2 8 o o + 2 10 o o o 3 9 o o o 3 5 + o o 3 4 + + o 3 11 o o o " + }, + { + "local_env": "I4/mmm\nS (1a) [Er]12[Er]3S42[Er]1[Er]34\nEr (1b) [S][Er]([S])([S])([S])([S])[S]\nO (2d) O1[U]234S[U]51(S2)O[U]12(O4)[U](O3)(O5)(S1)S2\nS (2e) [Er][S]123[U]4[U]2[U]1[U]34\nU (2e) [O][U]([S])([S])([O])([O])[O].[S].[S]", + "composition": "ErO2S3U2", + "cif_symmetrized": "data_ErU2S3O2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 21.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ErU2S3O2\n_chemical_formula_sum 'Er2 U4 S6 O4'\n_cell_volume 303.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.5 1.0\n U U1 4 0.0 0.0 0.19 1.0\n S S2 4 0.0 0.0 0.37 1.0\n S S3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_ErU2S3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 10.87\n_cell_angle_alpha 100.06\n_cell_angle_beta 100.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErU2S3O2\n_chemical_formula_sum 'Er1 U2 S3 O2'\n_cell_volume 151.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er6 1 0.5 0.5 0.0 1.0\n U U0 1 0.81 0.81 0.63 1.0\n U U1 1 0.19 0.19 0.37 1.0\n S S2 1 0.63 0.63 0.26 1.0\n S S3 1 1.0 1.0 1.0 1.0\n S S7 1 0.37 0.37 0.74 1.0\n O O4 1 0.25 0.75 0.5 1.0\n O O5 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Er\nU 1 6.6\nU 2 3.8 1 45\nS 1 2.7 3 34 2 0\nS 2 3.9 3 135 4 -180\nS 2 3.0 5 65 3 0\nO 3 2.3 2 35 6 90\nO 3 2.3 2 35 7 180", + "mbid": "mb-log-kvrh-09295", + "atom_sequences": "Er U U S S S O O", + "atom_sequences_plusplus": "Er U U S S S O O 3.8 3.8 10.87 100 100 90", + "crystal_text_llm": "3.8 3.8 10.9\n100 100 90\nEr\n0.50 0.50 0.00\nU\n0.81 0.81 0.63\nU\n0.19 0.19 0.37\nS\n0.63 0.63 0.26\nS\n1.00 1.00 1.00\nS\n0.37 0.37 0.74\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", + "slices": "Er U U S S S O O 0 5 o o - 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 3 o o o 1 7 o o o 1 7 o + o 1 6 o o o 1 6 + o o 1 5 + + o 1 5 + o o 1 5 o + o 1 5 o o o 2 7 - o o 2 7 o o o 2 6 o - o 2 6 o o o 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o + o 5 6 o - o 5 6 o o o 5 7 - o o 5 7 o o o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "I4/mcm\nB (2a) [Ta]12345[Ta]678[Ta]9%103[B@]31[Ta]1%11%124[B@]42[Ta]2561[B@]17[Ta]589[Ta]%103%11[Ta]%124215\nTa (4h) [Ta]1234[Ta]5678[B@@]94[Ta@]45[Ta]5%108[B@]86[Ta@@]61[Ta]1%112[B@@]26[Ta]6%121[Ta]1%13%11[B@@]%113[Ta]798[Ta]56%13([Ta@@]41%11)[Ta@@]%102%12", + "composition": "B2Ta4", + "cif_symmetrized": "data_Ta2B\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ta2B\n_chemical_formula_sum 'Ta8 B4'\n_cell_volume 165.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 8 0.17 0.33 0.0 1.0\n B B1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ta2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 105.25\n_cell_angle_beta 105.25\n_cell_angle_gamma 118.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2B\n_chemical_formula_sum 'Ta4 B2'\n_cell_volume 82.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.83 0.33 0.16 1.0\n Ta Ta1 1 0.17 0.67 0.84 1.0\n Ta Ta2 1 0.67 0.83 0.5 1.0\n Ta Ta3 1 0.33 0.17 0.5 1.0\n B B4 1 0.75 0.75 0.0 1.0\n B B5 1 0.25 0.25 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 5.5\nTa 1 3.1 2 27\nTa 3 2.8 2 62 1 0\nB 3 2.5 1 52 4 -143\nB 5 2.5 1 60 4 -34", + "mbid": "mb-log-kvrh-09306", + "atom_sequences": "Ta Ta Ta Ta B B", + "atom_sequences_plusplus": "Ta Ta Ta Ta B B 4.78 4.78 4.78 105 105 118", + "crystal_text_llm": "4.8 4.8 4.8\n105 105 118\nTa\n0.83 0.33 0.16\nTa\n0.17 0.67 0.84\nTa\n0.67 0.83 0.50\nTa\n0.33 0.17 0.50\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00", + "slices": "Ta Ta Ta Ta B B 0 3 o o - 0 3 o o o 0 3 + o o 0 3 + + o 0 5 o o o 0 5 + o o 0 1 o - - 0 1 + o - 0 1 + o o 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o - - 0 2 o - o 0 2 + o o 1 3 - o o 1 3 o + o 1 3 o + + 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 2 o o + 1 5 o + + 1 5 o o + 1 4 - o + 1 4 o o + 2 5 o o o 2 5 + + + 2 3 o + o 2 3 o o o 2 3 + + o 2 4 o o o 2 4 o o + 3 4 - - o 3 4 o o + 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + + o " + }, + { + "local_env": "I4_1/amd\nU (2a) [S][U]([S])([S])([S])([S])[S]\nSc (2b) [S][Sc]([S])([S])([S])([S])[S]\nS (4e) [Sc]S12([Sc])([U])[Sc][U]2[U]1", + "composition": "S4Sc2U2", + "cif_symmetrized": "data_ScUS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ScUS2\n_chemical_formula_sum 'Sc4 U4 S8'\n_cell_volume 304.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.5 1.0\n U U1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_ScUS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.56\n_cell_length_b 9.99\n_cell_length_c 6.53\n_cell_angle_alpha 29.22\n_cell_angle_beta 54.66\n_cell_angle_gamma 40.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScUS2\n_chemical_formula_sum 'Sc2 U2 S4'\n_cell_volume 152.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.0 0.0 1.0\n Sc Sc1 1 0.25 0.5 0.0 1.0\n U U2 1 0.0 0.0 0.0 1.0\n U U3 1 0.75 0.5 0.0 1.0\n S S4 1 0.01 0.5 0.49 1.0\n S S5 1 0.49 0.5 0.51 1.0\n S S6 1 0.26 0.0 0.49 1.0\n S S7 1 0.74 0.0 0.51 1.0\n", + "zmatrix": "Sc\nSc 1 3.8\nU 1 3.8 2 120\nU 2 3.8 1 120 3 180\nS 2 2.6 4 90 1 145\nS 4 2.7 5 55 2 180\nS 1 2.6 2 45 5 0\nS 2 2.7 4 45 5 -88", + "mbid": "mb-log-kvrh-09316", + "atom_sequences": "Sc Sc U U S S S S", + "atom_sequences_plusplus": "Sc Sc U U S S S S 7.56 9.99 6.53 29 54 40", + "crystal_text_llm": "7.6 10.0 6.5\n29 54 40\nSc\n0.50 0.00 0.00\nSc\n0.25 0.50 0.00\nU\n0.00 0.00 0.00\nU\n0.75 0.50 0.00\nS\n0.01 0.50 0.49\nS\n0.49 0.50 0.51\nS\n0.26 0.00 0.49\nS\n0.74 0.00 0.51", + "slices": "Sc Sc U U S S S S 0 5 o - o 0 5 o o - 0 4 o o - 0 4 + - o 0 6 o o o 0 7 o o - 1 6 o o o 1 6 o + - 1 7 - + - 1 7 o o o 1 4 o o o 1 5 o o - 2 4 o - o 2 4 o o - 2 5 - o - 2 5 o - o 2 7 - o o 2 6 o o - 3 7 o o o 3 7 o + - 3 6 o + - 3 6 + o o 3 5 o o o 3 4 + o - " + }, + { + "local_env": "I4/mcm\nIn (2a) [In].[In].[In].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nGa (2b) [Te][Ga]([Te])[Te].[Te]\nTe (4h) [Ga][Te][Ga].[In].[In].[In].[In]", + "composition": "Ga2In2Te4", + "cif_symmetrized": "data_InGaTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.57\n_cell_length_b 8.57\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural InGaTe2\n_chemical_formula_sum 'In4 Ga4 Te8'\n_cell_volume 500.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.0 0.25 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.17 0.33 0.0 1.0\n", + "cif_p1": "data_InGaTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 103.91\n_cell_angle_beta 103.91\n_cell_angle_gamma 121.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InGaTe2\n_chemical_formula_sum 'In2 Ga2 Te4'\n_cell_volume 250.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In2 1 0.75 0.75 0.0 1.0\n In In3 1 0.25 0.25 0.0 1.0\n Ga Ga0 1 0.25 0.75 0.5 1.0\n Ga Ga1 1 0.75 0.25 0.5 1.0\n Te Te4 1 0.67 0.17 0.84 1.0\n Te Te5 1 0.17 0.33 0.5 1.0\n Te Te6 1 0.83 0.67 0.5 1.0\n Te Te7 1 0.33 0.83 0.16 1.0\n", + "zmatrix": "In\nIn 1 3.4\nGa 2 4.3 1 90\nGa 2 4.3 1 90 3 -90\nTe 4 2.7 2 123 3 49\nTe 3 2.7 2 57 4 -49\nTe 4 2.7 1 35 2 -106\nTe 3 2.7 1 35 2 -106", + "mbid": "mb-log-kvrh-09327", + "atom_sequences": "In In Ga Ga Te Te Te Te", + "atom_sequences_plusplus": "In In Ga Ga Te Te Te Te 6.95 6.95 6.95 103 103 121", + "crystal_text_llm": "7.0 7.0 7.0\n103 103 121\nIn\n0.75 0.75 0.00\nIn\n0.25 0.25 0.00\nGa\n0.25 0.75 0.50\nGa\n0.75 0.25 0.50\nTe\n0.67 0.17 0.84\nTe\n0.17 0.33 0.50\nTe\n0.83 0.67 0.50\nTe\n0.33 0.83 0.16", + "slices": "In In Ga Ga Te Te Te Te 0 5 o o - 0 5 + + o 0 1 o o o 0 1 + + o 0 4 o + - 0 4 o o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 o o o 1 6 - - - 1 6 o o o 1 4 - o - 1 4 o o - 1 7 o o o 1 7 o - o 1 5 o o - 1 5 o o o 2 6 - o o 2 5 o o o 2 7 o o o 2 4 o + o 3 7 o - o 3 4 o o o 3 6 o o o 3 5 + o o " + }, + { + "local_env": "R-3c\nSc (4c) [O][Sc]([O])([O])([O])([O])[O]\nO (6e) [Sc]O[Sc].[Sc]#[Sc]", + "composition": "O6Sc4", + "cif_symmetrized": "data_Sc2O3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 14.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc12 O18'\n_cell_volume 359.35\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 12 0.0 0.0 0.14 1.0\n O O1 18 0.0 0.3 0.25 1.0\n", + "cif_p1": "data_Sc2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.71\n_cell_length_c 5.37\n_cell_angle_alpha 118.05\n_cell_angle_beta 60.0\n_cell_angle_gamma 118.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc4 O6'\n_cell_volume 119.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.14 0.43 0.14 1.0\n Sc Sc1 1 0.36 0.07 0.36 1.0\n Sc Sc2 1 0.64 0.93 0.64 1.0\n Sc Sc3 1 0.86 0.57 0.86 1.0\n O O4 1 0.25 0.75 0.55 1.0\n O O5 1 0.05 0.25 0.75 1.0\n O O6 1 0.45 0.25 0.05 1.0\n O O7 1 0.55 0.75 0.95 1.0\n O O8 1 0.95 0.75 0.25 1.0\n O O9 1 0.75 0.25 0.45 1.0\n", + "zmatrix": "Sc\nSc 1 3.6\nSc 1 3.9 2 67\nSc 3 3.6 2 61 1 180\nO 3 2.1 1 25 2 -113\nO 2 2.1 5 54 1 -117\nO 1 2.1 2 31 5 112\nO 4 2.1 3 31 6 -57\nO 3 2.1 7 54 8 103\nO 2 2.1 4 25 8 147", + "mbid": "mb-log-kvrh-09339", + "atom_sequences": "Sc Sc Sc Sc O O O O O O", + "atom_sequences_plusplus": "Sc Sc Sc Sc O O O O O O 5.37 5.71 5.37 118 60 118", + "crystal_text_llm": "5.4 5.7 5.4\n118 59 118\nSc\n0.14 0.43 0.14\nSc\n0.36 0.07 0.36\nSc\n0.64 0.93 0.64\nSc\n0.86 0.57 0.86\nO\n0.25 0.75 0.55\nO\n0.05 0.25 0.75\nO\n0.45 0.25 0.05\nO\n0.55 0.75 0.95\nO\n0.95 0.75 0.25\nO\n0.75 0.25 0.45", + "slices": "Sc Sc Sc Sc O O O O O O 0 5 o o - 0 9 - o o 0 8 - o o 0 4 o o o 0 6 o o o 0 7 o o - 1 8 - - o 1 5 o o o 1 7 o - - 1 4 o - o 1 6 o o o 1 9 o o o 2 4 o o o 2 7 o o o 2 9 o + o 2 6 o + + 2 8 o o o 2 5 + + o 3 6 o o + 3 7 o o o 3 9 o o o 3 5 + o o 3 4 + o o 3 8 o o + " + }, + { + "local_env": "P2_1/m\nO (2e) O=[Mo]\nO (2e) [Mo]O[Mo]\nMo (2e) [O][Mo]([O])([O])([O])[O]\nO (2e) [O][Mo]1O[Mo]O[Mo](O1)[O]", + "composition": "Mo2O6", + "cif_symmetrized": "data_MoO3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 3.93\n_cell_length_b 3.76\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural MoO3\n_chemical_formula_sum 'Mo2 O6'\n_cell_volume 107.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.34 0.75 0.3 1.0\n O O1 2 0.1 0.25 0.68 1.0\n O O2 2 0.28 0.75 0.06 1.0\n O O3 2 0.44 0.25 0.37 1.0\n", + "cif_p1": "data_MoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.93\n_cell_length_c 7.49\n_cell_angle_alpha 103.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO3\n_chemical_formula_sum 'Mo2 O6'\n_cell_volume 107.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.25 0.34 0.3 1.0\n Mo Mo1 1 0.75 0.66 0.7 1.0\n O O2 1 0.25 0.9 0.32 1.0\n O O3 1 0.75 0.1 0.68 1.0\n O O4 1 0.75 0.44 0.37 1.0\n O O5 1 0.25 0.56 0.63 1.0\n O O6 1 0.25 0.28 0.06 1.0\n O O7 1 0.75 0.72 0.94 1.0\n", + "zmatrix": "Mo\nMo 1 3.6\nO 1 2.2 2 77\nO 2 2.2 1 77 3 -180\nO 1 2.0 2 41 3 92\nO 2 2.0 1 41 5 -180\nO 1 1.7 3 90 5 -105\nO 2 1.7 4 90 6 105", + "mbid": "mb-log-kvrh-09341", + "atom_sequences": "Mo Mo O O O O O O", + "atom_sequences_plusplus": "Mo Mo O O O O O O 3.76 3.93 7.49 103 90 90", + "crystal_text_llm": "3.8 3.9 7.5\n103 90 90\nMo\n0.25 0.34 0.30\nMo\n0.75 0.66 0.70\nO\n0.25 0.90 0.32\nO\n0.75 0.10 0.68\nO\n0.75 0.44 0.37\nO\n0.25 0.56 0.63\nO\n0.25 0.28 0.06\nO\n0.75 0.72 0.94", + "slices": "Mo Mo O O O O O O 0 4 - o o 0 4 o o o 0 6 o o o 0 2 o - o 0 2 o o o 1 5 o o o 1 5 + o o 1 3 o + o 1 3 o o o 1 7 o o o " + }, + { + "local_env": "Cmm2\nO (1a) [O][Mo](O[Mo]([O])[O])[O]\nO (1b) O=[Mo]\nMo (1b) [O][Mo]([O])([O])([O])[O]\nO (2e) O=[V]\nV (2e) [O][V]([O])([O])([O])[O]\nO (2e) [V]1O[V]O[V]O1\nO (2e) [V]O[Mo]", + "composition": "MoO8V2", + "cif_symmetrized": "data_V2MoO8\n_symmetry_space_group_name_H-M Cmm2\n_cell_length_a 3.71\n_cell_length_b 19.38\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 35\n_chemical_formula_structural V2MoO8\n_chemical_formula_sum 'V4 Mo2 O16'\n_cell_volume 311.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.31 0.96 1.0\n Mo Mo1 2 0.0 0.5 0.96 1.0\n O O2 4 0.0 0.21 0.04 1.0\n O O3 4 0.0 0.31 0.58 1.0\n O O4 4 0.0 0.4 0.05 1.0\n O O5 2 0.0 0.0 0.06 1.0\n O O6 2 0.0 0.5 0.57 1.0\n", + "cif_p1": "data_V2MoO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 4.33\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2MoO8\n_chemical_formula_sum 'V2 Mo1 O8'\n_cell_volume 155.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.19 0.04 0.38 1.0\n V V1 1 0.81 0.04 0.62 1.0\n Mo Mo2 1 1.0 0.04 1.0 1.0\n O O3 1 1.0 0.43 0.0 1.0\n O O4 1 0.29 0.96 0.58 1.0\n O O5 1 0.1 0.95 0.2 1.0\n O O6 1 0.81 0.42 0.63 1.0\n O O7 1 0.71 0.96 0.42 1.0\n O O8 1 0.19 0.42 0.37 1.0\n O O9 1 0.9 0.95 0.8 1.0\n O O10 1 0.5 0.94 0.0 1.0\n", + "zmatrix": "V\nV 1 3.0\nMo 2 3.6 1 142\nO 1 5.5 2 96 3 163\nO 2 4.4 1 71 3 -74\nO 5 3.7 1 62 4 43\nO 2 1.6 5 26 1 140\nO 5 2.4 6 50 7 53\nO 1 1.6 6 23 8 43\nO 5 2.9 7 58 8 -104\nO 6 2.7 4 33 8 118", + "mbid": "mb-log-kvrh-09346", + "atom_sequences": "V V Mo O O O O O O O O", + "atom_sequences_plusplus": "V V Mo O O O O O O O O 3.71 4.33 9.87 90 100 90", + "crystal_text_llm": "3.7 4.3 9.9\n90 100 90\nV\n0.19 0.04 0.38\nV\n0.81 0.04 0.62\nMo\n1.00 0.04 1.00\nO\n1.00 0.43 0.00\nO\n0.29 0.96 0.58\nO\n0.10 0.95 0.20\nO\n0.81 0.42 0.63\nO\n0.71 0.96 0.42\nO\n0.19 0.42 0.37\nO\n0.90 0.95 0.80\nO\n0.50 0.94 0.00", + "slices": "V V Mo O O O O O O O O 0 5 o - o 0 7 - - o 0 7 o - o 0 8 o o o 0 4 o - o 1 7 o - o 1 4 o - o 1 4 + - o 1 9 o - o 1 6 o o o 2 9 o - o 2 10 o - + 2 10 + - + 2 5 + - + 2 3 o o + " + }, + { + "local_env": "P6_3mc\nLi (2a) [Sb]1[Be][Sb][Be][Sb][Be]1.[Li][Sb]1[Be][Sb][Be][Sb][Be]1.[Li].[Li]\nSb (2b) [Li][Be][Sb]([Be][Li])[Be].[Li][Be][Li].[Li].[Li]\nBe (2b) [Li][Sb]([Li])[Li].[Sb][Be][Sb].[Sb]", + "composition": "Be2Li2Sb2", + "cif_symmetrized": "data_LiBeSb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural LiBeSb\n_chemical_formula_sum 'Li2 Be2 Sb2'\n_cell_volume 102.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.15 1.0\n Be Be1 2 0.33 0.67 0.01 1.0\n Sb Sb2 2 0.33 0.67 0.39 1.0\n", + "cif_p1": "data_LiBeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBeSb\n_chemical_formula_sum 'Li2 Be2 Sb2'\n_cell_volume 102.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.15 1.0\n Li Li1 1 0.0 0.0 0.65 1.0\n Be Be2 1 0.33 0.67 0.01 1.0\n Be Be3 1 0.67 0.33 0.51 1.0\n Sb Sb4 1 0.33 0.67 0.39 1.0\n Sb Sb5 1 0.67 0.33 0.89 1.0\n", + "zmatrix": "Li\nLi 1 3.4\nBe 1 2.6 2 112\nBe 2 2.6 1 68 3 -60\nSb 4 2.5 3 36 1 -101\nSb 4 2.6 2 68 5 120", + "mbid": "mb-log-kvrh-09350", + "atom_sequences": "Li Li Be Be Sb Sb", + "atom_sequences_plusplus": "Li Li Be Be Sb Sb 4.17 4.17 6.78 90 90 120", + "crystal_text_llm": "4.2 4.2 6.8\n90 90 120\nLi\n0.00 0.00 0.15\nLi\n0.00 0.00 0.65\nBe\n0.33 0.67 0.01\nBe\n0.67 0.33 0.51\nSb\n0.33 0.67 0.39\nSb\n0.67 0.33 0.89", + "slices": "Li Li Be Be Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o - 2 5 o o - 2 5 o + - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o " + }, + { + "local_env": "Cmmm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nF (1b) [O][Sb]([O])[O].[O][Sb]([O])[O].[O].[O].[F]\nO (1d) [Sb]O[Sb]\nSb (2i) [O][Sb]([O])[O].[O].[O].[O].[F]\nO (2j) [Sb]O[Sb]\nO (4p) [O][Sb](O[Sb]([O])[O])[O].[O][Sb][O].[F]", + "composition": "FO7Sb3", + "cif_symmetrized": "data_Sb3O7F\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.49\n_cell_length_b 11.0\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Sb3O7F\n_chemical_formula_sum 'Sb6 O14 F2'\n_cell_volume 273.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.0 0.3 0.0 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.15 0.0 1.0\n O O3 4 0.0 0.31 0.5 1.0\n O O4 2 0.0 0.0 0.5 1.0\n F F5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sb3O7F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 61.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb3O7F\n_chemical_formula_sum 'Sb3 O7 F1'\n_cell_volume 136.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.3 0.3 0.0 1.0\n Sb Sb2 1 0.7 0.7 0.0 1.0\n O O3 1 0.04 0.66 0.0 1.0\n O O4 1 0.34 0.96 0.0 1.0\n O O5 1 0.0 0.0 0.5 1.0\n O O6 1 0.31 0.31 0.5 1.0\n O O7 1 0.69 0.69 0.5 1.0\n O O8 1 0.66 0.04 0.0 1.0\n O O9 1 0.96 0.34 0.0 1.0\n F F10 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sb\nSb 1 3.3\nSb 2 4.3 1 180\nO 2 2.1 3 75 1 0\nO 3 2.1 4 47 2 180\nO 1 1.9 2 90 4 -90\nO 2 1.9 4 89 6 -63\nO 3 1.9 5 89 7 -61\nO 2 2.1 7 89 4 150\nO 3 2.1 8 89 9 -47\nF 2 2.2 3 0 5 -180", + "mbid": "mb-log-kvrh-09353", + "atom_sequences": "Sb Sb Sb O O O O O O O F", + "atom_sequences_plusplus": "Sb Sb Sb O O O O O O O F 6.38 6.38 3.83 90 90 61", + "crystal_text_llm": "6.4 6.4 3.8\n90 90 61\nSb\n0.00 0.00 0.00\nSb\n0.30 0.30 0.00\nSb\n0.70 0.70 0.00\nO\n0.04 0.66 0.00\nO\n0.34 0.96 0.00\nO\n0.00 0.00 0.50\nO\n0.31 0.31 0.50\nO\n0.69 0.69 0.50\nO\n0.66 0.04 0.00\nO\n0.96 0.34 0.00\nF\n0.50 0.50 0.00", + "slices": "Sb Sb Sb O O O O O O O F 0 3 o - o 0 8 - o o 0 4 o - o 0 5 o o - 0 5 o o o 0 9 - o o 1 4 o - o 1 3 o o o 1 9 - o o 1 8 o o o 1 6 o o - 1 6 o o o 1 10 o o o 2 7 o o - 2 7 o o o 2 10 o o o 2 4 o o o 2 3 + o o 2 9 o o o 2 8 o + o 3 9 - o o 3 8 - + o 3 10 o o o 4 9 - + o 4 8 o + o 4 10 o o o 6 10 o o + 6 10 o o o 7 10 o o + 7 10 o o o 8 10 o o o 9 10 o o o " + }, + { + "local_env": "P4/nmm\nSe (2a) [Se]1[Er]2[Se][Er@]34[Er@@]1([Se][Er]2[Se]4)[Se]3\nSe (2c) [Se]1[Er]2[Er]3[Se][Er]451[Se][Er]2[Er]3([Se]4)[Se]5\nEr (2c) [Se][Er]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", + "composition": "Er2Se4", + "cif_symmetrized": "data_ErSe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 8.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ErSe2\n_chemical_formula_sum 'Er2 Se4'\n_cell_volume 135.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.5 0.73 1.0\n Se Se1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ErSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 8.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSe2\n_chemical_formula_sum 'Er2 Se4'\n_cell_volume 135.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.75 0.75 0.73 1.0\n Er Er5 1 0.25 0.25 0.27 1.0\n Se Se0 1 0.25 0.75 0.0 1.0\n Se Se1 1 0.75 0.25 0.0 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n", + "zmatrix": "Er\nEr 1 4.7\nSe 2 3.0 1 108\nSe 3 2.9 2 62 1 100\nSe 2 2.9 1 37 3 -150\nSe 1 2.9 2 37 5 180", + "mbid": "mb-log-kvrh-09356", + "atom_sequences": "Er Er Se Se Se Se", + "atom_sequences_plusplus": "Er Er Se Se Se Se 4.05 4.05 8.28 90 90 90", + "crystal_text_llm": "4.0 4.0 8.3\n90 90 90\nEr\n0.75 0.75 0.73\nEr\n0.25 0.25 0.27\nSe\n0.25 0.75 0.00\nSe\n0.75 0.25 0.00\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37", + "slices": "Er Er Se Se Se Se 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Ge]1[Cr]2[Ge][Cr]341([Ge]2)[Ge][Cr]([Ge]3)[Ge]4\nPr (2d) [Ge]1[Ge][Ge]1.[Ge]1[Ge][Ge]1.[Ge]1[Ge][Pr]231([Ge][Ge]3)[Ge][Ge]2\nGe (6h) [Pr][Cr]1[Ge@]23[Cr]451[Pr][Ge@]13[Ge@]2([Pr]4)[Pr]51", + "composition": "Cr2Ge6Pr2", + "cif_symmetrized": "data_PrCrGe3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.18\n_cell_length_b 6.18\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PrCrGe3\n_chemical_formula_sum 'Pr2 Cr2 Ge6'\n_cell_volume 190.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.75 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Ge Ge2 6 0.19 0.38 0.25 1.0\n", + "cif_p1": "data_PrCrGe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18\n_cell_length_b 6.18\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrCrGe3\n_chemical_formula_sum 'Pr2 Cr2 Ge6'\n_cell_volume 190.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr8 1 0.67 0.33 0.25 1.0\n Pr Pr9 1 0.33 0.67 0.75 1.0\n Cr Cr0 1 0.0 0.0 0.5 1.0\n Cr Cr1 1 0.0 0.0 0.0 1.0\n Ge Ge2 1 0.19 0.81 0.25 1.0\n Ge Ge3 1 0.81 0.62 0.75 1.0\n Ge Ge4 1 0.19 0.38 0.25 1.0\n Ge Ge5 1 0.81 0.19 0.75 1.0\n Ge Ge6 1 0.38 0.19 0.75 1.0\n Ge Ge7 1 0.62 0.81 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 4.6\nCr 1 3.8 2 53\nCr 3 2.9 1 68 2 123\nGe 2 3.3 3 83 4 24\nGe 2 3.1 1 45 3 127\nGe 3 2.5 4 55 5 -17\nGe 6 2.6 1 66 3 87\nGe 3 2.5 8 23 6 -47\nGe 5 2.6 7 60 1 0", + "mbid": "mb-log-kvrh-09367", + "atom_sequences": "Pr Pr Cr Cr Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Pr Pr Cr Cr Ge Ge Ge Ge Ge Ge 6.18 6.18 5.76 90 90 120", + "crystal_text_llm": "6.2 6.2 5.8\n90 90 119\nPr\n0.67 0.33 0.25\nPr\n0.33 0.67 0.75\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nGe\n0.19 0.81 0.25\nGe\n0.81 0.62 0.75\nGe\n0.19 0.38 0.25\nGe\n0.81 0.19 0.75\nGe\n0.38 0.19 0.75\nGe\n0.62 0.81 0.25", + "slices": "Pr Pr Cr Cr Ge Ge Ge Ge Ge Ge 0 8 o o - 0 8 o o o 0 4 o - o 0 4 + o o 0 9 o o o 0 9 o - o 0 6 o o o 0 6 + o o 0 7 o o - 0 7 o o o 0 5 o o - 0 5 o o o 1 6 o o o 1 6 o o + 1 7 - o o 1 7 o + o 1 5 - o o 1 5 o o o 1 4 o o o 1 4 o o + 1 8 o + o 1 8 o o o 1 9 o o o 1 9 o o + 2 9 - - o 2 6 o o o 2 7 - o o 2 4 o - o 2 5 - - o 2 3 o o o 2 3 o o + 2 8 o o o 3 9 - - o 3 7 - o - 3 6 o o o 3 5 - - - 3 4 o - o 3 8 o o - 4 6 o o o 4 9 o o o 5 8 o o o 5 7 o o o 6 9 o o o 7 8 o o o " + }, + { + "local_env": "P2_1/c\nHf (2a) [O][Hf]([O])([O])([O])([O])[O]\nZr (2d) [O][Zr]([O])([O])([O])([O])[O]\nO (4e) [Hf]O[Hf].[Zr]\nO (4e) [Zr]O[Hf].[Zr]", + "composition": "Hf2O8Zr2", + "cif_symmetrized": "data_HfZrO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.87\n_cell_length_b 4.91\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural HfZrO4\n_chemical_formula_sum 'Hf2 Zr2 O8'\n_cell_volume 156.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Zr Zr1 2 0.5 0.0 0.5 1.0\n O O2 4 0.15 0.19 0.34 1.0\n O O3 4 0.35 0.69 0.65 1.0\n", + "cif_p1": "data_HfZrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 4.91\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 67.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrO4\n_chemical_formula_sum 'Hf2 Zr2 O8'\n_cell_volume 156.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.0 0.5 0.5 1.0\n Zr Zr2 1 0.5 0.5 0.0 1.0\n Zr Zr3 1 0.5 0.0 0.5 1.0\n O O4 1 0.15 0.69 0.16 1.0\n O O5 1 0.15 0.81 0.66 1.0\n O O6 1 0.35 0.31 0.35 1.0\n O O7 1 0.35 0.19 0.85 1.0\n O O8 1 0.65 0.81 0.15 1.0\n O O9 1 0.65 0.69 0.65 1.0\n O O10 1 0.85 0.19 0.34 1.0\n O O11 1 0.85 0.31 0.84 1.0\n", + "zmatrix": "Hf\nHf 1 3.8\nZr 2 3.3 1 65\nZr 2 3.8 3 65 1 90\nO 2 2.1 3 40 1 -90\nO 2 2.1 5 90 3 91\nO 2 2.1 3 40 4 2\nO 4 2.1 7 90 6 12\nO 3 2.1 5 90 7 -90\nO 9 3.0 6 57 8 -44\nO 4 2.1 10 54 7 108\nO 10 2.7 11 64 8 71", + "mbid": "mb-log-kvrh-09370", + "atom_sequences": "Hf Hf Zr Zr O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Zr Zr O O O O O O O O 5.87 4.91 5.87 90 67 90", + "crystal_text_llm": "5.9 4.9 5.9\n90 67 90\nHf\n0.00 0.00 0.00\nHf\n0.00 0.50 0.50\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nO\n0.15 0.69 0.16\nO\n0.15 0.81 0.66\nO\n0.35 0.31 0.35\nO\n0.35 0.19 0.85\nO\n0.65 0.81 0.15\nO\n0.65 0.69 0.65\nO\n0.85 0.19 0.34\nO\n0.85 0.31 0.84", + "slices": "Hf Hf Zr Zr O O O O O O O O 0 8 - - o 0 11 - o - 0 10 - o o 0 5 o - - 0 4 o - o 0 7 o o - 1 10 - o o 1 11 - o o 1 9 - o o 1 6 o o o 1 4 o o o 1 5 o o o 2 7 o o - 2 6 o o o 2 4 o o o 2 11 o o - 2 9 o o - 2 8 o o o 3 5 o - o 3 6 o o o 3 7 o o o 3 8 o - o 3 9 o - o 3 10 o o o " + }, + { + "local_env": "I4/mmm\nNi (1b) [O][Ni][O]\nNa (2d) [O][Na].[O].[O].[O]\nO (2e) [Na]O[Ni].[Na][Na].[Na]", + "composition": "Na2NiO2", + "cif_symmetrized": "data_Na2NiO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na2NiO2\n_chemical_formula_sum 'Na4 Ni2 O4'\n_cell_volume 192.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Ni Ni1 2 0.0 0.0 0.5 1.0\n O O2 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_Na2NiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 5.91\n_cell_angle_alpha 68.31\n_cell_angle_beta 68.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2NiO2\n_chemical_formula_sum 'Na2 Ni1 O2'\n_cell_volume 96.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n O O3 1 0.33 0.33 0.34 1.0\n O O4 1 0.67 0.67 0.66 1.0\n", + "zmatrix": "Na\nNa 1 3.1\nNi 1 3.3 2 62\nO 3 1.7 1 41 2 -53\nO 1 2.3 2 48 4 -180", + "mbid": "mb-log-kvrh-09381", + "atom_sequences": "Na Na Ni O O", + "atom_sequences_plusplus": "Na Na Ni O O 4.37 4.37 5.91 68 68 90", + "crystal_text_llm": "4.4 4.4 5.9\n68 68 90\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nNi\n0.50 0.50 0.00\nO\n0.33 0.33 0.34\nO\n0.67 0.67 0.66", + "slices": "Na Na Ni O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o - o 1 4 - o o 1 4 o o o 1 3 o + o 1 3 o o o 2 3 o o o 2 4 o o - " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [Sb][Fe]12[Sb][Fe]342([Sb]1)[Sb][Fe]4([Sb]3)[Sb]\nSb (2c) [Fe][Fe][Sb]1[Fe][Fe]1.[Fe][Fe]", + "composition": "Fe2Sb2", + "cif_symmetrized": "data_FeSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural FeSb\n_chemical_formula_sum 'Fe2 Sb2'\n_cell_volume 70.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_FeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSb\n_chemical_formula_sum 'Fe2 Sb2'\n_cell_volume 70.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Fe\nFe 1 2.5\nSb 1 2.6 2 62\nSb 2 2.6 3 81 1 130", + "mbid": "mb-log-kvrh-09391", + "atom_sequences": "Fe Fe Sb Sb", + "atom_sequences_plusplus": "Fe Fe Sb Sb 4.01 4.01 5.02 90 90 120", + "crystal_text_llm": "4.0 4.0 5.0\n90 90 120\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Fe Fe Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (3c) [Ti]O[Ti]", + "composition": "O3PbTi", + "cif_symmetrized": "data_TiPbO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 62.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 62.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti3 1 0.5 0.5 0.5 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nPb 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 2 45", + "mbid": "mb-log-kvrh-09397", + "atom_sequences": "Ti Pb O O O", + "atom_sequences_plusplus": "Ti Pb O O O 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Ti Pb O O O 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "Pca2_1\nMg (4a) [H].[H].[H].[H].[H].[MgH2]\nH (4a) [H].[Mg].[MgH].[MgH].[MgH2]\nH (4a) [MgH].[MgH2].[MgH2]", + "composition": "H8Mg4", + "cif_symmetrized": "data_MgH2\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 4.89\n_cell_length_b 4.65\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural MgH2\n_chemical_formula_sum 'Mg4 H8'\n_cell_volume 108.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.03 0.27 0.25 1.0\n H H1 4 0.12 0.1 0.86 1.0\n H H2 4 0.24 0.56 0.03 1.0\n", + "cif_p1": "data_MgH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.77\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgH2\n_chemical_formula_sum 'Mg4 H8'\n_cell_volume 108.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.73 0.75 0.97 1.0\n Mg Mg1 1 0.27 0.75 0.47 1.0\n Mg Mg2 1 0.73 0.25 0.53 1.0\n Mg Mg3 1 0.27 0.25 0.03 1.0\n H H4 1 0.56 0.03 0.24 1.0\n H H5 1 0.1 0.36 0.38 1.0\n H H6 1 0.56 0.53 0.26 1.0\n H H7 1 0.9 0.86 0.62 1.0\n H H8 1 0.1 0.86 0.12 1.0\n H H9 1 0.44 0.53 0.76 1.0\n H H10 1 0.44 0.03 0.74 1.0\n H H11 1 0.9 0.36 0.88 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nMg 1 3.2 2 60\nMg 2 3.2 3 61 1 180\nH 3 1.9 4 35 2 166\nH 4 2.0 2 39 5 82\nH 2 2.0 3 37 4 -49\nH 1 2.0 7 48 3 112\nH 2 2.0 6 85 7 89\nH 2 1.9 1 35 3 48\nH 3 2.0 10 69 5 -65\nH 3 2.0 1 39 10 -132", + "mbid": "mb-log-kvrh-09407", + "atom_sequences": "Mg Mg Mg Mg H H H H H H H H", + "atom_sequences_plusplus": "Mg Mg Mg Mg H H H H H H H H 4.65 4.77 4.89 90 90 90", + "crystal_text_llm": "4.7 4.8 4.9\n90 90 90\nMg\n0.73 0.75 0.97\nMg\n0.27 0.75 0.47\nMg\n0.73 0.25 0.53\nMg\n0.27 0.25 0.03\nH\n0.56 0.03 0.24\nH\n0.10 0.36 0.38\nH\n0.56 0.53 0.26\nH\n0.90 0.86 0.62\nH\n0.10 0.86 0.12\nH\n0.44 0.53 0.76\nH\n0.44 0.03 0.74\nH\n0.90 0.36 0.88", + "slices": "Mg Mg Mg Mg H H H H H H H H 0 9 o o o 0 6 o o + 0 10 o + o 0 4 o + + 0 11 o o o 0 7 o o o 0 8 + o + 1 5 o o o 1 8 o o o 1 7 - o o 1 6 o o o 1 9 o o o 1 4 o + o 1 10 o + o 2 4 o o o 2 10 o o o 2 6 o o o 2 9 o o o 2 7 o - o 2 5 + o o 2 11 o o o 3 8 o - o 3 11 - o - 3 5 o o o 3 10 o o - 3 4 o o o 3 9 o o - 3 6 o o o 4 8 o - o 4 10 o o - 4 10 o o o 4 6 o - o 4 6 o o o 5 6 o o o 6 9 o o - 6 9 o o o 7 10 o + o 9 10 o o o 9 10 o + o 9 11 o o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Si]1234[Y]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Y]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Y]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Y]12[Rh]2%10%11[Si]%12468[Rh]41%10[Y]35[Rh]%11%124[Y]792\nRh (3g) [Y]1[Si]234[Y][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Y][Si]38([Rh]5[Rh]613)[Y]2", + "composition": "Rh3Si2Y", + "cif_symmetrized": "data_YSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YSi2Rh3\n_chemical_formula_sum 'Y1 Si2 Rh3'\n_cell_volume 97.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSi2Rh3\n_chemical_formula_sum 'Y1 Si2 Rh3'\n_cell_volume 97.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.5 0.5 1.0\n Rh Rh5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.2\nSi 1 3.2 2 60\nRh 3 2.4 1 71 2 -127\nRh 2 2.4 3 49 4 -37\nRh 2 2.4 5 69 1 -76", + "mbid": "mb-log-kvrh-09416", + "atom_sequences": "Y Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Y Si Si Rh Rh Rh 5.53 5.53 3.68 90 90 120", + "crystal_text_llm": "5.5 5.5 3.7\n90 90 119\nY\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50", + "slices": "Y Si Si Rh Rh Rh 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 1 3 + o - 1 3 + o o 2 3 o o - 2 3 o o o 2 4 o o - 2 4 o o o 2 5 o + - 2 5 o + o 3 5 - o o 3 5 o + o 3 4 - o o 3 4 o o o 4 5 o + o 4 5 o o o " + }, + { + "local_env": "Ibam\nCo (2a) [S][Co]([S])([S])[S]\nS (4j) [Co]S[Co]\nCs (4j) [Cs]S[Co]1S[Co](S1)[S].[Cs]S[Cs].[Cs]S[Cs]", + "composition": "Co2Cs4S4", + "cif_symmetrized": "data_Cs2CoS2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 7.39\n_cell_length_b 13.91\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Cs2CoS2\n_chemical_formula_sum 'Cs8 Co4 S8'\n_cell_volume 643.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.17 0.35 0.5 1.0\n Co Co1 4 0.0 0.0 0.25 1.0\n S S2 8 0.16 0.09 0.5 1.0\n", + "cif_p1": "data_Cs2CoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 7.39\n_cell_length_c 8.47\n_cell_angle_alpha 115.87\n_cell_angle_beta 111.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CoS2\n_chemical_formula_sum 'Cs4 Co2 S4'\n_cell_volume 321.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.15 0.48 0.3 1.0\n Cs Cs1 1 0.85 0.52 0.7 1.0\n Cs Cs2 1 0.35 0.18 0.7 1.0\n Cs Cs3 1 0.65 0.82 0.3 1.0\n Co Co4 1 0.75 1.0 1.0 1.0\n Co Co5 1 0.25 0.0 0.0 1.0\n S S6 1 0.41 0.75 0.82 1.0\n S S7 1 0.59 0.25 0.18 1.0\n S S8 1 0.91 0.07 0.82 1.0\n S S9 1 0.09 0.93 0.18 1.0\n", + "zmatrix": "Cs\nCs 1 4.4\nCs 2 4.0 1 67\nCs 1 4.0 2 67 3 -180\nCo 2 3.6 4 79 1 -89\nCo 1 3.6 3 79 2 89\nS 5 2.3 2 69 1 38\nS 6 2.3 1 69 2 -38\nS 3 3.5 2 61 8 105\nS 4 3.5 1 61 7 -105", + "mbid": "mb-log-kvrh-09423", + "atom_sequences": "Cs Cs Cs Cs Co Co S S S S", + "atom_sequences_plusplus": "Cs Cs Cs Cs Co Co S S S S 6.25 7.39 8.47 115 111 90", + "crystal_text_llm": "6.3 7.4 8.5\n115 111 89\nCs\n0.15 0.48 0.30\nCs\n0.85 0.52 0.70\nCs\n0.35 0.18 0.70\nCs\n0.65 0.82 0.30\nCo\n0.75 1.00 1.00\nCo\n0.25 0.00 0.00\nS\n0.41 0.75 0.82\nS\n0.59 0.25 0.18\nS\n0.91 0.07 0.82\nS\n0.09 0.93 0.18", + "slices": "Cs Cs Cs Cs Co Co S S S S 0 8 - o - 0 4 - - - 0 7 - o o 0 7 o o o 0 9 o o o 0 9 o - o 0 3 - o o 0 3 o o o 0 5 o o o 0 6 o o o 1 7 o o o 1 2 o o o 1 2 + o o 1 8 o + o 1 8 o o o 1 6 o o o 1 6 + o o 1 4 o o o 1 5 + + + 1 9 + o + 2 9 o - o 2 5 o o + 2 8 - o o 2 8 o o o 2 6 o o o 2 6 o - o 2 4 o - o 2 7 o o + 3 6 o o - 3 7 o + o 3 7 o o o 3 5 o + o 3 9 o o o 3 9 + o o 3 4 o o - 3 8 o + o 4 6 o o o 4 7 o + + 4 9 + o + 4 8 o + o 5 9 o - o 5 8 - o - 5 6 o - - 5 7 o o o " + }, + { + "local_env": "R-3\nGe (2c) [O][Ge]([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Ge].[Ti]", + "composition": "Ge2O6Ti2", + "cif_symmetrized": "data_TiGeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 19.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiGeO3\n_chemical_formula_sum 'Ti6 Ge6 O18'\n_cell_volume 426.86\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.16 1.0\n Ge Ge1 6 0.0 0.0 0.39 1.0\n O O2 18 0.0 0.66 0.56 1.0\n", + "cif_p1": "data_TiGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.08\n_cell_length_b 7.08\n_cell_length_c 7.08\n_cell_angle_alpha 41.73\n_cell_angle_beta 41.73\n_cell_angle_gamma 41.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeO3\n_chemical_formula_sum 'Ti2 Ge2 O6'\n_cell_volume 142.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.16 0.16 0.16 1.0\n Ti Ti1 1 0.84 0.84 0.84 1.0\n Ge Ge2 1 0.39 0.39 0.39 1.0\n Ge Ge3 1 0.61 0.61 0.61 1.0\n O O4 1 0.1 0.79 0.44 1.0\n O O5 1 0.44 0.1 0.79 1.0\n O O6 1 0.79 0.44 0.1 1.0\n O O7 1 0.21 0.56 0.9 1.0\n O O8 1 0.56 0.9 0.21 1.0\n O O9 1 0.9 0.21 0.56 1.0\n", + "zmatrix": "Ti\nTi 1 13.1\nGe 1 4.5 2 0\nGe 3 4.1 2 0 1 90\nO 3 2.0 4 60 1 -98\nO 3 2.0 5 98 4 49\nO 3 2.0 5 98 6 -99\nO 4 2.0 6 50 5 67\nO 4 2.0 7 50 5 -67\nO 4 2.0 7 50 6 67", + "mbid": "mb-log-kvrh-09430", + "atom_sequences": "Ti Ti Ge Ge O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ge Ge O O O O O O 7.08 7.08 7.08 41 41 41", + "crystal_text_llm": "7.1 7.1 7.1\n41 41 41\nTi\n0.16 0.16 0.16\nTi\n0.84 0.84 0.84\nGe\n0.39 0.39 0.39\nGe\n0.61 0.61 0.61\nO\n0.10 0.79 0.44\nO\n0.44 0.10 0.79\nO\n0.79 0.44 0.10\nO\n0.21 0.56 0.90\nO\n0.56 0.90 0.21\nO\n0.90 0.21 0.56", + "slices": "Ti Ti Ge Ge O O O O O O 0 4 o - o 0 6 - o o 0 9 - o o 0 5 o o - 0 8 o - o 0 7 o o - 1 6 o o + 1 5 o + o 1 8 o o + 1 4 + o o 1 7 + o o 1 9 o + o 2 5 o o o 2 4 o o o 2 6 o o o 3 7 o o o 3 9 o o o 3 8 o o o " + }, + { + "local_env": "P2_1/m\nAg (2e) Br[Ag](Br)(Br)(Br)(Br)Br\nBr (2e) Br[Ag].[Ag].[Ag].[Ag].[Ag].[Ag]", + "composition": "Ag2Br2", + "cif_symmetrized": "data_AgBr\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.11\n_cell_length_b 4.15\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag2 Br2'\n_cell_volume 99.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.21 0.25 0.24 1.0\n Br Br1 2 0.28 0.25 0.74 1.0\n", + "cif_p1": "data_AgBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.15\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag2 Br2'\n_cell_volume 99.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.21 0.25 0.24 1.0\n Ag Ag1 1 0.79 0.75 0.76 1.0\n Br Br2 1 0.72 0.75 0.26 1.0\n Br Br3 1 0.28 0.25 0.74 1.0\n", + "zmatrix": "Ag\nAg 1 4.4\nBr 2 3.0 1 43\nBr 1 3.0 2 43 3 180", + "mbid": "mb-log-kvrh-09433", + "atom_sequences": "Ag Ag Br Br", + "atom_sequences_plusplus": "Ag Ag Br Br 4.11 4.15 5.85 90 91 90", + "crystal_text_llm": "4.1 4.2 5.8\n90 91 90\nAg\n0.21 0.25 0.24\nAg\n0.79 0.75 0.76\nBr\n0.72 0.75 0.26\nBr\n0.28 0.25 0.74", + "slices": "Ag Ag Br Br 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Sn][Y]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Y]234[Sn][Y]561[Sn]14[Y]4([Sn]2)([Sn]3)[Sn][Y]1([Sn]5)([Sn]6)[Sn]4", + "composition": "Sn3Y", + "cif_symmetrized": "data_YSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YSn3\n_chemical_formula_sum 'Y1 Sn3'\n_cell_volume 105.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSn3\n_chemical_formula_sum 'Y1 Sn3'\n_cell_volume 105.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Sn Sn2 1 0.5 0.0 0.5 1.0\n Sn Sn3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Y\nSn 1 3.3\nSn 2 3.3 1 60\nSn 2 3.3 1 60 3 -71", + "mbid": "mb-log-kvrh-09439", + "atom_sequences": "Y Sn Sn Sn", + "atom_sequences_plusplus": "Y Sn Sn Sn 4.73 4.73 4.73 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nY\n0.00 0.00 0.00\nSn\n0.50 0.50 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50", + "slices": "Y Sn Sn Sn 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nCs (2a) [Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs]\nCs (2c) [Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs]", + "composition": "Cs4", + "cif_symmetrized": "data_Cs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 17.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 460.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n Cs Cs1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 17.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs4\n_cell_volume 460.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cs Cs1 1 0.33 0.67 0.25 1.0\n Cs Cs2 1 0.0 0.0 0.5 1.0\n Cs Cs3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.4\nCs 2 5.4 1 109\nCs 3 5.4 2 120 1 145", + "mbid": "mb-log-kvrh-09441", + "atom_sequences": "Cs Cs Cs Cs", + "atom_sequences_plusplus": "Cs Cs Cs Cs 5.47 5.47 17.76 90 90 120", + "crystal_text_llm": "5.5 5.5 17.8\n90 90 119\nCs\n0.00 0.00 0.00\nCs\n0.33 0.67 0.25\nCs\n0.00 0.00 0.50\nCs\n0.67 0.33 0.75", + "slices": "Cs Cs Cs Cs 0 1 - - o 0 1 o - o 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P4_2/mnm\nRe (2a) [O][Re]([O])([O])([O])([O])[O]\nCr (4e) [O][Cr]([O])([O])([O])([O])[O]\nO (4f) [Cr]O[Re].[Cr]\nO (8j) [Cr]O[Re].[Cr]", + "composition": "Cr4O12Re2", + "cif_symmetrized": "data_Cr2ReO6\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 9.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural Cr2ReO6\n_chemical_formula_sum 'Cr4 Re2 O12'\n_cell_volume 194.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 4 0.0 0.0 0.33 1.0\n Re Re1 2 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.81 0.16 1.0\n O O3 4 0.21 0.79 0.5 1.0\n", + "cif_p1": "data_Cr2ReO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 9.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2ReO6\n_chemical_formula_sum 'Cr4 Re2 O12'\n_cell_volume 194.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr12 1 0.0 0.0 0.33 1.0\n Cr Cr13 1 0.5 0.5 0.83 1.0\n Cr Cr14 1 0.0 0.0 0.67 1.0\n Cr Cr15 1 0.5 0.5 0.17 1.0\n Re Re16 1 0.0 0.0 0.0 1.0\n Re Re17 1 0.5 0.5 0.5 1.0\n O O0 1 0.69 0.69 0.66 1.0\n O O1 1 0.31 0.31 0.66 1.0\n O O2 1 0.69 0.69 0.34 1.0\n O O3 1 0.19 0.81 0.16 1.0\n O O4 1 0.81 0.19 0.16 1.0\n O O5 1 0.81 0.19 0.84 1.0\n O O6 1 0.29 0.29 0.0 1.0\n O O7 1 0.21 0.79 0.5 1.0\n O O8 1 0.79 0.21 0.5 1.0\n O O9 1 0.19 0.81 0.84 1.0\n O O10 1 0.31 0.31 0.34 1.0\n O O11 1 0.71 0.71 0.0 1.0\n", + "zmatrix": "Cr\nCr 1 5.6\nCr 1 3.0 2 35\nCr 1 3.6 3 115 2 0\nRe 1 3.1 4 65 3 180\nRe 4 3.1 2 0 1 0\nO 6 1.9 2 40 3 -180\nO 6 1.9 3 25 2 0\nO 6 1.9 4 40 7 0\nO 4 2.0 9 91 6 91\nO 4 2.0 9 91 6 -91\nO 2 2.0 8 91 7 -91\nO 5 1.9 4 25 10 89\nO 6 1.9 9 90 8 90\nO 6 1.9 9 90 8 -90\nO 2 2.0 8 91 7 91\nO 6 1.9 1 25 4 0\nO 4 2.0 13 83 10 -89", + "mbid": "mb-log-kvrh-09442", + "atom_sequences": "Cr Cr Cr Cr Re Re O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cr Cr Cr Cr Re Re O O O O O O O O O O O O 4.61 4.61 9.16 90 90 90", + "crystal_text_llm": "4.6 4.6 9.2\n90 90 90\nCr\n0.00 0.00 0.33\nCr\n0.50 0.50 0.83\nCr\n0.00 0.00 0.67\nCr\n0.50 0.50 0.17\nRe\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.69 0.69 0.66\nO\n0.31 0.31 0.66\nO\n0.69 0.69 0.34\nO\n0.19 0.81 0.16\nO\n0.81 0.19 0.16\nO\n0.81 0.19 0.84\nO\n0.29 0.29 0.00\nO\n0.21 0.79 0.50\nO\n0.79 0.21 0.50\nO\n0.19 0.81 0.84\nO\n0.31 0.31 0.34\nO\n0.71 0.71 0.00", + "slices": "Cr Cr Cr Cr Re Re O O O O O O O O O O O O 0 8 - - o 0 10 - o o 0 14 - o o 0 9 o - o 0 13 o - o 0 16 o o o 1 7 o o o 1 12 o o + 1 15 o o o 1 11 o o o 1 6 o o o 1 17 o o + 2 6 - - o 2 14 - o o 2 11 - o o 2 13 o - o 2 15 o - o 2 7 o o o 3 12 o o o 3 16 o o o 3 9 o o o 3 10 o o o 3 17 o o o 3 8 o o o 4 17 - - o 4 11 - o - 4 10 - o o 4 15 o - - 4 9 o - o 4 12 o o o 5 16 o o o 5 7 o o o 5 13 o o o 5 14 o o o 5 8 o o o 5 6 o o o " + }, + { + "local_env": "Pm-3m\nCo (1a) [Zn]1234[Zn]567[Zn]891[Co]1%1045[Zn]45%11[Zn@@]%122[Zn@]23[Zn@@]37[Zn@]76[Zn@]8([Zn@@]94%12)[Zn]%10%117[Zn]1523\nZn (3c) [Co@]123[Zn@@]45[Zn]672[Co]289[Zn]%10%111[Zn]1%123[Co@]34[Zn@@]45[Zn]579[Zn]68%111[Zn]12%10[Zn@@]%123[Co@@]451", + "composition": "CoZn3", + "cif_symmetrized": "data_Zn3Co\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Zn3Co\n_chemical_formula_sum 'Zn3 Co1'\n_cell_volume 52.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.0 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zn3Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Co\n_chemical_formula_sum 'Zn3 Co1'\n_cell_volume 52.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nZn 1 2.6\nZn 1 2.6 2 60\nCo 3 2.6 1 60 2 71", + "mbid": "mb-log-kvrh-09445", + "atom_sequences": "Zn Zn Zn Co", + "atom_sequences_plusplus": "Zn Zn Zn Co 3.73 3.73 3.73 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nZn\n0.00 0.50 0.50\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.00\nCo\n0.00 0.00 0.00", + "slices": "Zn Zn Zn Co 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P-6m2\nGa (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Ga]\nMg (1f) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]\nMg (3j) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Ga].[Ga]\nMg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Ga].[Ga]", + "composition": "GaMg7", + "cif_symmetrized": "data_Mg7Ga\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.32\n_cell_length_b 6.32\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg7Ga\n_chemical_formula_sum 'Mg7 Ga1'\n_cell_volume 176.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.17 0.33 0.5 1.0\n Mg Mg1 3 0.5 0.0 0.0 1.0\n Mg Mg2 1 0.67 0.33 0.5 1.0\n Ga Ga3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg7Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32\n_cell_length_b 6.32\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg7Ga\n_chemical_formula_sum 'Mg7 Ga1'\n_cell_volume 176.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Ga Ga7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.2 1 30\nMg 2 3.1 3 90 1 -54\nMg 1 3.1 3 60 4 35\nMg 2 3.1 4 61 3 125\nMg 3 3.1 2 60 6 0\nGa 4 3.1 5 60 1 0", + "mbid": "mb-log-kvrh-09447", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Ga", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Ga 6.32 6.32 5.08 90 90 120", + "crystal_text_llm": "6.3 6.3 5.1\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nGa\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Mg Ga 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "P4/nmm\nNi (2a) [Li][Ni]1P2[Ni]P3[Ni]4562P1[Ni]4(P5[Ni@]36[Li])([Li])[Li]\nLi (2c) [Li]P1[Ni@]23[Ni@@]41P([Ni@]14[Ni@@]3(P2[Li])P1[Li])[Li].[Li][P]\nP (2c) [Li][Ni]1([Li])[Ni][Ni]([Ni]1)([Li])[Li].[Li][P]", + "composition": "Li2Ni2P2", + "cif_symmetrized": "data_LiNiP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LiNiP\n_chemical_formula_sum 'Li2 Ni2 P2'\n_cell_volume 81.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.34 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.78 1.0\n", + "cif_p1": "data_LiNiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiP\n_chemical_formula_sum 'Li2 Ni2 P2'\n_cell_volume 81.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.5 0.34 1.0\n Li Li1 1 0.5 1.0 0.66 1.0\n Ni Ni2 1 1.0 0.0 1.0 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n P P4 1 1.0 0.5 0.78 1.0\n P P5 1 0.5 1.0 0.22 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nNi 1 4.3 2 74\nNi 1 2.7 2 91 3 132\nP 3 2.3 1 30 2 -37\nP 4 2.3 2 30 1 -115", + "mbid": "mb-log-kvrh-09450", + "atom_sequences": "Li Li Ni Ni P P", + "atom_sequences_plusplus": "Li Li Ni Ni P P 3.74 3.74 5.8 90 90 90", + "crystal_text_llm": "3.7 3.7 5.8\n90 90 90\nLi\n1.00 0.50 0.34\nLi\n0.50 1.00 0.66\nNi\n1.00 0.00 1.00\nNi\n0.50 0.50 0.00\nP\n1.00 0.50 0.78\nP\n0.50 1.00 0.22", + "slices": "Li Li Ni Ni P P 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 3 o o o 0 3 + o o 0 2 o o - 0 2 o + - 0 4 o o o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 2 - + o 1 2 o + o 1 3 o o + 1 3 o + + 1 5 o o o 2 5 o - + 2 5 + - + 2 3 o - + 2 3 o o + 2 3 + - + 2 3 + o + 2 4 o o o 2 4 o - o 3 4 - o - 3 4 o o - 3 5 o - o 3 5 o o o " + }, + { + "local_env": "C2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nZn (2e) [O][Zn]([O])([O])[O]\nO (4f) [O][W](O[Zn])O[W]=O\nO (4f) [Zn]O[W]", + "composition": "O8W2Zn2", + "cif_symmetrized": "data_ZnWO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 6.52\n_cell_length_b 13.42\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn4 W4 O16'\n_cell_volume 319.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.38 0.25 1.0\n W W1 4 0.0 0.08 0.75 1.0\n O O2 8 0.22 0.96 0.76 1.0\n O O3 8 0.24 0.83 0.29 1.0\n", + "cif_p1": "data_ZnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.91\n_cell_length_c 7.46\n_cell_angle_alpha 106.98\n_cell_angle_beta 106.85\n_cell_angle_gamma 96.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 159.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn7 1 0.36 0.61 0.23 1.0\n Zn Zn11 1 0.64 0.39 0.77 1.0\n W W1 1 0.83 0.08 0.16 1.0\n W W8 1 0.17 0.92 0.84 1.0\n O O0 1 0.88 0.6 0.67 1.0\n O O2 1 0.5 0.26 0.09 1.0\n O O3 1 0.72 0.93 0.33 1.0\n O O4 1 0.92 0.18 0.91 1.0\n O O5 1 0.12 0.4 0.33 1.0\n O O6 1 0.28 0.07 0.67 1.0\n O O9 1 0.5 0.74 0.91 1.0\n O O10 1 0.08 0.82 0.09 1.0\n", + "zmatrix": "Zn\nZn 1 4.4\nW 1 3.7 2 71\nW 2 3.7 1 71 3 180\nO 2 2.0 1 52 3 67\nO 3 1.9 1 23 5 167\nO 1 2.0 6 102 5 66\nO 2 2.0 5 102 3 88\nO 1 2.0 6 97 2 -52\nO 2 2.0 8 97 9 55\nO 4 1.9 2 23 5 -93\nO 1 2.0 7 97 9 118", + "mbid": "mb-log-kvrh-09457", + "atom_sequences": "Zn Zn W W O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn W W O O O O O O O O 4.88 4.91 7.46 106 106 96", + "crystal_text_llm": "4.9 4.9 7.5\n106 106 96\nZn\n0.36 0.61 0.23\nZn\n0.64 0.39 0.77\nW\n0.83 0.08 0.16\nW\n0.17 0.92 0.84\nO\n0.88 0.60 0.67\nO\n0.50 0.26 0.09\nO\n0.72 0.93 0.33\nO\n0.92 0.18 0.91\nO\n0.12 0.40 0.33\nO\n0.28 0.07 0.67\nO\n0.50 0.74 0.91\nO\n0.08 0.82 0.09", + "slices": "Zn Zn W W O O O O O O O O 0 8 o o o 0 11 o o o 0 5 o o o 0 6 o o o 1 9 o o o 1 10 o o o 1 7 o o o 1 4 o o o 2 10 o - - 2 6 o - o 2 5 o o o 2 11 + - o 2 7 o o - 2 8 + o o 3 4 - o o 3 11 o o + 3 7 - + o 3 10 o o o 3 9 o + o 3 5 o + + " + }, + { + "local_env": "I4_1/amd\nPr (2b) [Ge]1[Ge][Ge]2[Pr]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Pr][Ge@@]12[Ge@]34[Pr]5[Ge@]62[Pr@]5([Ge@]21[Pr]3[Pr]42)[Pr]6", + "composition": "Ge4Pr2", + "cif_symmetrized": "data_PrGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 16.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural PrGe2\n_chemical_formula_sum 'Pr4 Ge8'\n_cell_volume 286.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.5 1.0\n Ge Ge1 8 0.0 0.0 0.08 1.0\n", + "cif_p1": "data_PrGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 8.65\n_cell_angle_alpha 104.03\n_cell_angle_beta 104.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGe2\n_chemical_formula_sum 'Pr2 Ge4'\n_cell_volume 143.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.88 0.62 0.25 1.0\n Pr Pr5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Pr\nPr 1 6.2\nGe 2 3.2 1 67\nGe 1 3.2 2 23 3 151\nGe 4 2.6 3 28 2 121\nGe 4 2.6 1 66 5 143", + "mbid": "mb-log-kvrh-09469", + "atom_sequences": "Pr Pr Ge Ge Ge Ge", + "atom_sequences_plusplus": "Pr Pr Ge Ge Ge Ge 4.2 4.2 8.65 104 104 90", + "crystal_text_llm": "4.2 4.2 8.7\n104 104 90\nPr\n0.88 0.62 0.25\nPr\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Pr Pr Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nLu (1a) [Th@]123[Th@]45[Th@]63[Th]378[Th@@]92[Th@]21[Th@]14[Th]4%105[Th]567[Lu]6784[Th]421[Th]396[Th]%10574\nTh (3c) [Th@@]123[Th@]45[Lu]671[Th]189[Lu]%10%112[Th]2%123[Th@@]35[Lu@@]54[Th]461[Th]78%102[Th]19%11[Lu@]%123[Th@@]541", + "composition": "LuTh3", + "cif_symmetrized": "data_LuTh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LuTh3\n_chemical_formula_sum 'Lu1 Th3'\n_cell_volume 127.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n Th Th1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LuTh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuTh3\n_chemical_formula_sum 'Lu1 Th3'\n_cell_volume 127.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n Th Th1 1 0.0 0.5 0.5 1.0\n Th Th2 1 0.5 0.0 0.5 1.0\n Th Th3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Lu\nTh 1 3.6\nTh 1 3.6 2 60\nTh 2 3.6 3 60 1 -71", + "mbid": "mb-log-kvrh-09480", + "atom_sequences": "Lu Th Th Th", + "atom_sequences_plusplus": "Lu Th Th Th 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLu\n0.00 0.00 0.00\nTh\n0.00 0.50 0.50\nTh\n0.50 0.00 0.50\nTh\n0.50 0.50 0.00", + "slices": "Lu Th Th Th 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nGe (1a) [Mn]1234[Mn@]56[Mn@]71[Mn@]18[Mn]9%103[Ge@]32[Mn]249[Mn@@]45[Mn@@]56[Mn@@]71[Mn]135[Mn@@]8%10[Mn@]241\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@]812\nMn (3c) [C][Mn][C]", + "composition": "CGeMn3", + "cif_symmetrized": "data_Mn3GeC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3GeC\n_chemical_formula_sum 'Mn3 Ge1 C1'\n_cell_volume 54.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3GeC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3GeC\n_chemical_formula_sum 'Mn3 Ge1 C1'\n_cell_volume 54.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Ge Ge4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nGe 3 2.7 1 60 2 -71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09483", + "atom_sequences": "Mn Mn Mn Ge C", + "atom_sequences_plusplus": "Mn Mn Mn Ge C 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nGe\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Ge C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Pnma\nH (4c) [CH]\nH (4c) [CH]\nC (4c) [C]C[C]", + "composition": "C4H8", + "cif_symmetrized": "data_H2C\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.18\n_cell_length_b 2.56\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural H2C\n_chemical_formula_sum 'H8 C4'\n_cell_volume 90.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 4 0.01 0.25 0.72 1.0\n H H1 4 0.19 0.25 0.96 1.0\n C C2 4 0.04 0.25 0.94 1.0\n", + "cif_p1": "data_H2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.18\n_cell_length_b 4.94\n_cell_length_c 2.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H2C\n_chemical_formula_sum 'H8 C4'\n_cell_volume 90.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.19 0.96 0.25 1.0\n H H1 1 0.81 0.04 0.75 1.0\n H H2 1 0.31 0.46 0.75 1.0\n H H3 1 0.69 0.54 0.25 1.0\n H H4 1 0.01 0.72 0.25 1.0\n H H5 1 0.99 0.28 0.75 1.0\n H H6 1 0.49 0.22 0.75 1.0\n H H7 1 0.51 0.78 0.25 1.0\n C C8 1 0.04 0.94 0.25 1.0\n C C9 1 0.96 0.06 0.75 1.0\n C C10 1 0.46 0.44 0.75 1.0\n C C11 1 0.54 0.56 0.25 1.0\n", + "zmatrix": "H\nH 1 6.5\nH 1 2.9 2 28\nH 2 2.9 3 48 1 0\nH 1 1.8 3 68 4 142\nH 2 1.8 4 68 3 -142\nH 3 1.8 2 13 4 143\nH 4 1.8 1 13 3 -143\nC 1 1.1 5 37 3 -151\nC 2 1.1 6 37 4 151\nC 3 1.1 7 37 8 -31\nC 4 1.1 8 37 11 40", + "mbid": "mb-log-kvrh-09503", + "atom_sequences": "H H H H H H H H C C C C", + "atom_sequences_plusplus": "H H H H H H H H C C C C 7.18 4.94 2.56 90 90 90", + "crystal_text_llm": "7.2 4.9 2.6\n90 90 90\nH\n0.19 0.96 0.25\nH\n0.81 0.04 0.75\nH\n0.31 0.46 0.75\nH\n0.69 0.54 0.25\nH\n0.01 0.72 0.25\nH\n0.99 0.28 0.75\nH\n0.49 0.22 0.75\nH\n0.51 0.78 0.25\nC\n0.04 0.94 0.25\nC\n0.96 0.06 0.75\nC\n0.46 0.44 0.75\nC\n0.54 0.56 0.25", + "slices": "H H H H H H H H C C C C 0 8 o o o 1 9 o o o 2 10 o o o 3 11 o o o 4 8 o o o 5 9 o o o 6 10 o o o 7 11 o o o " + }, + { + "local_env": "R32\nMg (1a) [Mg]1[Sm]234[Sm]561[Sm@]12[Sm@@]27[Sm@@]85[Sm@@]56[Sm@@]64[Sm@@]43[Sm@@]12[Sm@]17[Sm@@]64[Sm@@]851\nSm (2c) [Mg]1[Sm]234[Sm][Sm]561[Sm]1784[Sm]492[Sm]231[Mg][Sm]57([Sm]68([Mg]4)[Sm]9)[Sm]2\nSm (3e) [Mg]1[Sm]234[Sm]5671[Sm@@]13[Sm@@]45[Sm]3[Sm@]42[Sm]2[Sm@]57[Sm]1[Sm@]5([Mg]6)[Sm@]342", + "composition": "MgSm5", + "cif_symmetrized": "data_Sm5Mg\n_symmetry_space_group_name_H-M R32\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 17.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural Sm5Mg\n_chemical_formula_sum 'Sm15 Mg3'\n_cell_volume 578.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 9 0.0 0.35 0.5 1.0\n Sm Sm1 6 0.0 0.0 0.33 1.0\n Mg Mg2 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sm5Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 6.74\n_cell_angle_alpha 117.65\n_cell_angle_beta 62.35\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm5Mg\n_chemical_formula_sum 'Sm5 Mg1'\n_cell_volume 192.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.68 0.35 0.0 1.0\n Sm Sm1 1 0.99 0.0 0.0 1.0\n Sm Sm2 1 0.33 0.65 0.0 1.0\n Sm Sm3 1 0.5 0.83 0.5 1.0\n Sm Sm4 1 0.17 0.17 0.5 1.0\n Mg Mg5 1 0.83 0.5 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 3.5\nSm 1 3.5 2 176\nSm 3 3.5 1 60 2 110\nSm 1 3.6 4 61 3 -107\nMg 2 3.5 1 60 5 -57", + "mbid": "mb-log-kvrh-09507", + "atom_sequences": "Sm Sm Sm Sm Sm Mg", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sm Mg 6.25 6.25 6.74 117 62 120", + "crystal_text_llm": "6.3 6.3 6.7\n117 62 119\nSm\n0.68 0.35 0.00\nSm\n0.99 0.00 0.00\nSm\n0.33 0.65 0.00\nSm\n0.50 0.83 0.50\nSm\n0.17 0.17 0.50\nMg\n0.83 0.50 0.50", + "slices": "Sm Sm Sm Sm Sm Mg 0 1 - o o 0 1 o o o 0 1 o + o 0 4 o o o 0 4 + o - 0 2 o - o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o - - 0 5 o o - 0 5 o o o 1 2 o - o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 + - - 1 5 o o o 1 5 o - - 1 4 + o - 1 4 + o o 2 5 - o o 2 5 o o - 2 4 o + o 2 4 o o - 2 3 o o - 2 3 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 4 o o o 3 4 o + o 3 4 + + o 4 5 - - o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "Cmme\nO (2b) O1[Cu]234[Mg][Cu]1([Mg]2)([Mg]3)[Mg]4\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nCu (2f) [O][Cu]([O])([O])([O])([O])[O]\nO (2g) [Mg][Cu]1[Mg][Cu]1.[Cu]O[Cu]", + "composition": "Cu2Mg2O4", + "cif_symmetrized": "data_MgCuO2\n_symmetry_space_group_name_H-M Cmme\n_cell_length_a 6.1\n_cell_length_b 8.31\n_cell_length_c 3.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 67\n_chemical_formula_structural MgCuO2\n_chemical_formula_sum 'Mg4 Cu4 O8'\n_cell_volume 155.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z'\n 8 'x+1/2, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z'\n 12 'x, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z'\n 16 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.25 0.25 0.5 1.0\n O O2 4 0.0 0.25 0.1 1.0\n O O3 4 0.25 0.0 0.5 1.0\n", + "cif_p1": "data_MgCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 107.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCuO2\n_chemical_formula_sum 'Mg2 Cu2 O4'\n_cell_volume 77.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.5 0.5 0.0 1.0\n O O4 1 0.1 0.25 0.75 1.0\n O O5 1 0.9 0.75 0.25 1.0\n O O6 1 0.5 0.25 0.25 1.0\n O O7 1 0.5 0.75 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nCu 2 3.0 1 59\nCu 1 3.0 2 59 3 107\nO 3 2.0 1 44 2 -133\nO 4 2.0 1 86 3 -94\nO 3 2.1 4 0 1 -135\nO 1 2.2 6 55 5 59", + "mbid": "mb-log-kvrh-09514", + "atom_sequences": "Mg Mg Cu Cu O O O O", + "atom_sequences_plusplus": "Mg Mg Cu Cu O O O O 3.07 5.16 5.16 107 90 90", + "crystal_text_llm": "3.1 5.2 5.2\n107 90 90\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.00\nO\n0.10 0.25 0.75\nO\n0.90 0.75 0.25\nO\n0.50 0.25 0.25\nO\n0.50 0.75 0.75", + "slices": "Mg Mg Cu Cu O O O O 0 6 - o o 0 6 o o o 0 5 - o o 0 7 - o o 0 7 o o o 0 4 o o o 1 7 - - - 1 7 o - - 1 5 - - o 1 6 - o o 1 6 o o o 1 4 o o - 2 5 - - o 2 5 o - o 2 4 o o o 2 4 + o o 2 7 o - o 2 6 o o o 3 4 o o - 3 4 + o - 3 5 - o o 3 5 o o o 3 6 o o o 3 7 o o - " + }, + { + "local_env": "P2_1/c\nTi (4e) [O][Ti](F)(F)(F)([O])[O]\nF (4e) [O][Ti](F)(F)F.[O][Ti](F)F.[O][Ti]F.[F]\nO (4e) [Ti][Ti]O[Ti]", + "composition": "F4O4Ti4", + "cif_symmetrized": "data_TiOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.17\n_cell_length_b 4.77\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural TiOF\n_chemical_formula_sum 'Ti4 O4 F4'\n_cell_volume 140.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.21 0.02 0.14 1.0\n O O1 4 0.09 0.23 0.87 1.0\n F F2 4 0.42 0.73 0.38 1.0\n", + "cif_p1": "data_TiOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 4.77\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiOF\n_chemical_formula_sum 'Ti4 O4 F4'\n_cell_volume 140.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.21 0.48 0.64 1.0\n Ti Ti1 1 0.21 0.02 0.14 1.0\n Ti Ti2 1 0.79 0.98 0.86 1.0\n Ti Ti3 1 0.79 0.52 0.36 1.0\n O O4 1 0.09 0.23 0.87 1.0\n O O5 1 0.09 0.27 0.37 1.0\n O O6 1 0.91 0.73 0.63 1.0\n O O7 1 0.91 0.77 0.13 1.0\n F F8 1 0.42 0.77 0.88 1.0\n F F9 1 0.42 0.73 0.38 1.0\n F F10 1 0.58 0.27 0.62 1.0\n F F11 1 0.58 0.23 0.12 1.0\n", + "zmatrix": "Ti\nTi 1 3.6\nTi 1 4.0 2 127\nTi 1 3.4 3 58 2 0\nO 1 1.9 2 99 4 -132\nO 2 1.9 1 20 5 80\nO 3 1.9 4 20 1 148\nO 4 1.9 7 95 3 103\nF 1 2.2 3 24 7 159\nF 4 2.2 1 39 6 87\nF 1 2.2 4 39 10 180\nF 4 2.2 2 24 11 145", + "mbid": "mb-log-kvrh-09517", + "atom_sequences": "Ti Ti Ti Ti O O O O F F F F", + "atom_sequences_plusplus": "Ti Ti Ti Ti O O O O F F F F 5.17 4.77 5.7 90 92 90", + "crystal_text_llm": "5.2 4.8 5.7\n90 92 90\nTi\n0.21 0.48 0.64\nTi\n0.21 0.02 0.14\nTi\n0.79 0.98 0.86\nTi\n0.79 0.52 0.36\nO\n0.09 0.23 0.87\nO\n0.09 0.27 0.37\nO\n0.91 0.73 0.63\nO\n0.91 0.77 0.13\nF\n0.42 0.77 0.88\nF\n0.42 0.73 0.38\nF\n0.58 0.27 0.62\nF\n0.58 0.23 0.12", + "slices": "Ti Ti Ti Ti O O O O F F F F 0 5 o o o 0 4 o o o 0 6 - o o 0 10 o o o 0 9 o o o 0 8 o o o 1 7 - - o 1 4 o o - 1 5 o o o 1 8 o - - 1 9 o - o 1 11 o o o 2 8 o o o 2 10 o + o 2 11 o + + 2 6 o o o 2 7 o o + 2 4 + + o 3 11 o o o 3 10 o o o 3 9 o o o 3 5 + o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "Pnnm\nPt (2b) Cl[Pt](Cl)(Cl)Cl\nCl (4g) Cl[Pt].[Pt]", + "composition": "Cl4Pt2", + "cif_symmetrized": "data_PtCl2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.38\n_cell_length_b 11.39\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural PtCl2\n_chemical_formula_sum 'Pt2 Cl4'\n_cell_volume 172.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.0 0.0 0.5 1.0\n Cl Cl1 4 0.15 0.12 0.0 1.0\n", + "cif_p1": "data_PtCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 4.38\n_cell_length_c 11.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtCl2\n_chemical_formula_sum 'Pt2 Cl4'\n_cell_volume 172.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.5 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Cl Cl2 1 0.0 0.85 0.88 1.0\n Cl Cl3 1 0.5 0.35 0.62 1.0\n Cl Cl4 1 0.0 0.15 0.12 1.0\n Cl Cl5 1 0.5 0.65 0.38 1.0\n", + "zmatrix": "Pt\nPt 1 6.3\nCl 2 4.6 1 164\nCl 2 2.3 3 62 1 28\nCl 1 2.3 2 32 4 155\nCl 2 2.3 4 84 5 -53", + "mbid": "mb-log-kvrh-09522", + "atom_sequences": "Pt Pt Cl Cl Cl Cl", + "atom_sequences_plusplus": "Pt Pt Cl Cl Cl Cl 3.45 4.38 11.39 90 90 90", + "crystal_text_llm": "3.5 4.4 11.4\n90 90 90\nPt\n0.50 0.00 0.00\nPt\n0.00 0.50 0.50\nCl\n0.00 0.85 0.88\nCl\n0.50 0.35 0.62\nCl\n0.00 0.15 0.12\nCl\n0.50 0.65 0.38", + "slices": "Pt Pt Cl Cl Cl Cl 0 2 o - - 0 2 + - - 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 5 - o o 1 5 o o o " + }, + { + "local_env": "P4/mbm\nLi (2a) [Li][Y]123[Y@]45[Si@]63[Y@@]37[Si@]82[Y@@]21[Y@]14[Si@]45[Y@@]67[Y@]54[Si@@]21[Y@]385\nSi (4g) [Li][Y]1234[Y]5[Y]672([Si]2835[Y]351[Si]462[Y@@]75[Y]83)[Li]\nY (4h) [Si][Y]12([Si])([Si][Si]2)[Si][Si]1.[Li].[Li].[Li].[Li]", + "composition": "Li2Si4Y4", + "cif_symmetrized": "data_Li(YSi)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li(YSi)2\n_chemical_formula_sum 'Li2 Y4 Si4'\n_cell_volume 214.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Y Y1 4 0.18 0.68 0.5 1.0\n Si Si2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Li(YSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 7.16\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(YSi)2\n_chemical_formula_sum 'Li2 Y4 Si4'\n_cell_volume 214.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.0 0.5 0.5 1.0\n Y Y6 1 0.5 0.68 0.82 1.0\n Y Y7 1 0.5 0.32 0.18 1.0\n Y Y8 1 0.5 0.18 0.68 1.0\n Y Y9 1 0.5 0.82 0.32 1.0\n Si Si2 1 0.0 0.88 0.62 1.0\n Si Si3 1 0.0 0.12 0.38 1.0\n Si Si4 1 0.0 0.38 0.88 1.0\n Si Si5 1 0.0 0.62 0.12 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nY 2 3.4 1 139\nY 1 3.4 2 41 3 -38\nY 2 3.4 4 67 3 -58\nY 2 3.4 4 67 3 58\nSi 2 2.9 3 56 6 -65\nSi 2 2.9 1 28 4 -109\nSi 2 2.9 5 56 3 -65\nSi 2 2.9 6 56 4 -65", + "mbid": "mb-log-kvrh-09526", + "atom_sequences": "Li Li Y Y Y Y Si Si Si Si", + "atom_sequences_plusplus": "Li Li Y Y Y Y Si Si Si Si 4.19 7.16 7.16 90 90 90", + "crystal_text_llm": "4.2 7.2 7.2\n90 90 90\nLi\n0.00 0.00 0.00\nLi\n0.00 0.50 0.50\nY\n0.50 0.68 0.82\nY\n0.50 0.32 0.18\nY\n0.50 0.18 0.68\nY\n0.50 0.82 0.32\nSi\n0.00 0.88 0.62\nSi\n0.00 0.12 0.38\nSi\n0.00 0.38 0.88\nSi\n0.00 0.62 0.12", + "slices": "Li Li Y Y Y Y Si Si Si Si 0 2 - - - 0 2 o - - 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 6 o - - 0 9 o - o 0 8 o o - 0 7 o o o 1 3 - o o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 6 o o o 2 9 o o + 2 9 + o + 2 8 o o o 2 8 + o o 2 6 o o o 2 6 + o o 2 3 o o + 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 8 o o - 3 8 + o - 4 7 o o o 4 7 + o o 4 6 o - o 4 6 + - o 4 8 o o o 4 8 + o o 4 5 o - o 5 9 o o o 5 9 + o o 5 7 o + o 5 7 + + o 5 6 o o o 5 6 + o o 6 7 o + o 8 9 o o + " + }, + { + "local_env": "P6_3/mcm\nMn (4d) [Mn]1234[Mn]567[Si]891[Mn]1%10%11%127[Si]7%136[Mn]6%14%15%169%10[Si]9%102[Mn]2%17%184%14[Si]356[Mn]37%17[Si]4%15%18[Mn]5%102[Mn]819[Si]%12%165[Mn]%11%1334\nSi (6g) [Si]123[Mn]456[Mn]7892[Mn]2%10%111[Mn]1%1234[Mn]34%135[Mn]5%1467[Mn]678%11[Si]82[Mn]%1013([Si]9%12456)[Mn]%13%1478\nMn (6g) [Si][Mn]123456[Si]7[Mn@@]89[Mn]%10%112[Si@]48[Mn]26%11[Si]1[Mn@]12[Si@@]23[Mn]5%101[Mn@]792", + "composition": "Mn10Si6", + "cif_symmetrized": "data_Mn5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 6.9\n_cell_length_b 6.9\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Mn5Si3\n_chemical_formula_sum 'Mn10 Si6'\n_cell_volume 197.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 6 0.0 0.24 0.25 1.0\n Mn Mn1 4 0.33 0.67 0.5 1.0\n Si Si2 6 0.0 0.4 0.75 1.0\n", + "cif_p1": "data_Mn5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.9\n_cell_length_b 6.9\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn5Si3\n_chemical_formula_sum 'Mn10 Si6'\n_cell_volume 197.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn6 1 0.0 0.76 0.75 1.0\n Mn Mn7 1 0.0 0.24 0.25 1.0\n Mn Mn8 1 0.76 0.76 0.25 1.0\n Mn Mn9 1 0.76 0.0 0.75 1.0\n Mn Mn10 1 0.24 0.24 0.75 1.0\n Mn Mn11 1 0.24 0.0 0.25 1.0\n Mn Mn12 1 0.33 0.67 0.5 1.0\n Mn Mn13 1 0.67 0.33 0.0 1.0\n Mn Mn14 1 0.67 0.33 0.5 1.0\n Mn Mn15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 4.3\nMn 2 4.6 1 81\nMn 3 5.7 2 80 1 120\nMn 2 2.9 3 64 4 40\nMn 2 2.9 5 60 4 13\nMn 3 2.9 1 10 2 -25\nMn 6 2.9 3 38 5 -157\nMn 8 2.4 5 36 6 -122\nMn 7 2.4 3 66 2 -55\nSi 5 2.4 9 53 4 -16\nSi 2 2.4 6 52 8 -25\nSi 7 2.4 10 60 2 -61\nSi 5 2.4 7 53 1 16\nSi 7 2.4 9 35 5 86\nSi 8 2.4 9 60 6 -61", + "mbid": "mb-log-kvrh-09527", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Si Si Si Si Si Si", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Si Si Si Si Si Si 6.9 6.9 4.8 90 90 120", + "crystal_text_llm": "6.9 6.9 4.8\n90 90 120\nMn\n0.00 0.76 0.75\nMn\n0.00 0.24 0.25\nMn\n0.76 0.76 0.25\nMn\n0.76 0.00 0.75\nMn\n0.24 0.24 0.75\nMn\n0.24 0.00 0.25\nMn\n0.33 0.67 0.50\nMn\n0.67 0.33 0.00\nMn\n0.67 0.33 0.50\nMn\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Si Si Si Si Si Si 0 8 - o o 0 7 - o + 0 14 - o o 0 2 - o o 0 2 - o + 0 3 - + o 0 12 o o o 0 12 o o + 0 6 o o o 0 9 o o + 0 13 o o o 0 5 o + o 0 5 o + + 0 10 o + o 0 4 o + o 1 3 - o - 1 3 - o o 1 15 - o o 1 13 o o - 1 13 o o o 1 7 - o o 1 12 o o o 1 8 - o o 1 5 o o o 1 2 - - o 1 9 o o o 1 4 o o - 1 4 o o o 1 11 o o o 1 6 o o o 2 9 o o o 2 14 o o - 2 14 o o o 2 11 o o o 2 6 o o o 2 3 o + - 2 3 o + o 2 15 o + o 2 7 o o o 2 12 + o o 2 8 o o o 2 5 + + o 3 6 o - o 3 9 o - + 3 15 o o o 3 15 o o + 3 8 o o o 3 7 o o + 3 10 o o o 3 14 o - o 3 13 + o o 3 4 + o o 4 6 o o o 4 9 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 8 o o o 4 7 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 9 o - o 5 6 o - o 5 7 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 8 o o o 6 12 o o o 6 13 o o o 6 10 o + o 6 11 o o o 6 14 o o o 6 15 o + o 6 9 o o o 6 9 o o + 7 10 o o - 7 14 o o - 7 11 o o o 7 15 o o o 7 13 + o - 7 8 o o - 7 8 o o o 7 12 + o o 8 10 o o o 8 11 o o o 8 14 o o o 8 15 o o o 8 12 + o o 8 13 + o o 9 13 o o - 9 12 o o o 9 10 o + - 9 14 o o - 9 11 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "Pm-3m\nCr (1a) [Fe@]123[Fe@]45[Fe@]63[Fe]378[Fe@@]92[Fe@]21[Fe@]14[Fe]4%105[Fe]567[Cr]6784[Fe]421[Fe]396[Fe]%10574\nFe (3c) [Cr@@]123[Fe@]45[Fe@]63[Cr]378[Fe@@]92[Fe@]21[Cr@]15[Fe]5%104[Fe]467[Fe]6785[Fe]521[Fe]396[Cr]%10475", + "composition": "CrFe3", + "cif_symmetrized": "data_CrFe3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CrFe3\n_chemical_formula_sum 'Cr1 Fe3'\n_cell_volume 45.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CrFe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFe3\n_chemical_formula_sum 'Cr1 Fe3'\n_cell_volume 45.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.5 1.0\n Fe Fe2 1 0.5 0.5 0.0 1.0\n Fe Fe3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cr\nFe 1 2.5\nFe 1 2.5 2 60\nFe 1 2.5 2 60 3 71", + "mbid": "mb-log-kvrh-09566", + "atom_sequences": "Cr Fe Fe Fe", + "atom_sequences_plusplus": "Cr Fe Fe Fe 3.56 3.56 3.56 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50", + "slices": "Cr Fe Fe Fe 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pnma\nCl (4c) Cl[Pb].Cl[Pb].Cl[Pb].[I].[I].[I].[I].[I].[Pb]\nI (4c) Cl[Pb].Cl[Pb].[Cl].[Cl].[Cl].[Cl].[I].[I].[I].[Pb].[Pb].[Pb]\nPb (4c) Cl[Pb].[Cl].[Cl].[Cl].[I].[I].[I].[I].[I]", + "composition": "Cl4I4Pb4", + "cif_symmetrized": "data_PbICl\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.33\n_cell_length_b 4.63\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PbICl\n_chemical_formula_sum 'Pb4 I4 Cl4'\n_cell_volume 380.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.2 0.25 0.88 1.0\n I I1 4 0.03 0.75 0.67 1.0\n Cl Cl2 4 0.14 0.75 0.06 1.0\n", + "cif_p1": "data_PbICl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 8.33\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbICl\n_chemical_formula_sum 'Pb4 I4 Cl4'\n_cell_volume 380.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb8 1 0.25 0.7 0.38 1.0\n Pb Pb9 1 0.75 0.3 0.62 1.0\n Pb Pb10 1 0.25 0.2 0.12 1.0\n Pb Pb11 1 0.75 0.8 0.88 1.0\n I I4 1 0.25 0.47 0.83 1.0\n I I5 1 0.75 0.03 0.33 1.0\n I I6 1 0.25 0.97 0.67 1.0\n I I7 1 0.75 0.53 0.17 1.0\n Cl Cl0 1 0.75 0.64 0.56 1.0\n Cl Cl1 1 0.25 0.86 0.06 1.0\n Cl Cl2 1 0.75 0.14 0.94 1.0\n Cl Cl3 1 0.25 0.36 0.44 1.0\n", + "zmatrix": "Pb\nPb 1 4.8\nPb 1 4.9 2 70\nPb 2 4.9 1 70 3 180\nI 2 3.4 4 48 1 -83\nI 3 3.4 2 40 1 162\nI 4 3.4 1 40 5 -109\nI 1 3.4 3 48 6 71\nCl 2 2.9 1 36 4 -37\nCl 1 3.4 8 67 3 -100\nCl 2 3.4 5 67 4 100\nCl 1 2.9 2 36 3 37", + "mbid": "mb-log-kvrh-09574", + "atom_sequences": "Pb Pb Pb Pb I I I I Cl Cl Cl Cl", + "atom_sequences_plusplus": "Pb Pb Pb Pb I I I I Cl Cl Cl Cl 4.63 8.33 9.87 90 90 90", + "crystal_text_llm": "4.6 8.3 9.9\n90 90 90\nPb\n0.25 0.70 0.38\nPb\n0.75 0.30 0.62\nPb\n0.25 0.20 0.12\nPb\n0.75 0.80 0.88\nI\n0.25 0.47 0.83\nI\n0.75 0.03 0.33\nI\n0.25 0.97 0.67\nI\n0.75 0.53 0.17\nCl\n0.75 0.64 0.56\nCl\n0.25 0.86 0.06\nCl\n0.75 0.14 0.94\nCl\n0.25 0.36 0.44", + "slices": "Pb Pb Pb Pb I I I I Cl Cl Cl Cl 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 5 - + o 0 5 o + o 0 11 o o o 0 9 o o o 0 6 o o o 1 6 o - o 1 6 + - o 1 11 o o o 1 11 + o o 1 4 o o o 1 4 + o o 1 5 o o o 1 10 o o o 1 8 o o o 2 10 - o - 2 10 o o - 2 5 - o o 2 5 o o o 2 7 - o o 2 7 o o o 2 9 o - o 2 4 o o - 2 11 o o o 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o 3 9 o o + 3 9 + o + 3 8 o o o 3 7 o o + 3 10 o + o 4 10 - o o 4 10 o o o 4 8 - o o 4 8 o o o 4 7 - o + 4 7 o o + 4 11 o o o 4 9 o o + 5 9 o - o 5 9 + - o 5 6 o - o 5 6 + - o 5 11 o o o 5 11 + o o 5 8 o - o 5 10 o o - 6 8 - o o 6 8 o o o 6 10 - + o 6 10 o + o 6 9 o o + 6 11 o + o 7 11 o o o 7 11 + o o 7 9 o o o 7 9 + o o 7 10 o o - 7 8 o o o 8 11 o o o 8 11 + o o 9 10 - + - 9 10 o + - " + }, + { + "local_env": "P6/mmm\nEr (1a) [Si]1234[Er]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Er]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Er]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Er]12[Rh]2%10%11[Si]%12468[Rh]41%10[Er]35[Rh]%11%124[Er]792\nRh (3g) [Er]1[Si]234[Er][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Er][Si]38([Rh]5[Rh]613)[Er]2", + "composition": "ErRh3Si2", + "cif_symmetrized": "data_ErSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ErSi2Rh3\n_chemical_formula_sum 'Er1 Si2 Rh3'\n_cell_volume 96.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ErSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSi2Rh3\n_chemical_formula_sum 'Er1 Si2 Rh3'\n_cell_volume 96.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.67 0.33 0.0 1.0\n Si Si2 1 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n Rh Rh4 1 0.0 0.5 0.5 1.0\n Rh Rh5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nSi 1 3.2\nSi 1 3.2 2 60\nRh 2 2.4 1 71 3 127\nRh 3 2.4 1 71 2 -127\nRh 2 2.4 3 49 4 -37", + "mbid": "mb-log-kvrh-09586", + "atom_sequences": "Er Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Er Si Si Rh Rh Rh 5.51 5.51 3.68 90 90 120", + "crystal_text_llm": "5.5 5.5 3.7\n90 90 120\nEr\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.50", + "slices": "Er Si Si Rh Rh Rh 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "Cmmm\nW (1a) [O][W]([O])([O])([O])([O])[O]\nF (1b) [O][W](F)([O])([O])[O].[O][W]([O])([O])[O]\nO (1d) [W]O[W]\nW (2i) [O][W]([O])([O])([O])([O])[O].[F]\nO (2j) [W]O[W]\nO (4p) [O][W]1([O])O[W]O[W](O1)([O])([O])F", + "composition": "FO7W3", + "cif_symmetrized": "data_W3O7F\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.38\n_cell_length_b 11.12\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural W3O7F\n_chemical_formula_sum 'W6 O14 F2'\n_cell_volume 275.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.0 0.3 0.0 1.0\n W W1 2 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.15 0.0 1.0\n O O3 4 0.0 0.31 0.5 1.0\n O O4 2 0.0 0.0 0.5 1.0\n F F5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_W3O7F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 59.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O7F\n_chemical_formula_sum 'W3 O7 F1'\n_cell_volume 137.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n W W1 1 0.3 0.3 0.0 1.0\n W W2 1 0.7 0.7 0.0 1.0\n O O3 1 0.04 0.66 0.0 1.0\n O O4 1 0.34 0.96 0.0 1.0\n O O5 1 0.0 0.0 0.5 1.0\n O O6 1 0.31 0.31 0.5 1.0\n O O7 1 0.69 0.69 0.5 1.0\n O O8 1 0.96 0.34 0.0 1.0\n O O9 1 0.66 0.04 0.0 1.0\n F F10 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "W\nW 1 3.4\nW 2 4.3 1 180\nO 2 2.0 3 76 1 180\nO 3 2.0 4 49 2 -180\nO 1 1.9 2 90 4 -90\nO 2 1.9 4 90 6 -61\nO 3 1.9 5 90 7 -64\nO 3 2.0 8 90 5 -151\nO 2 2.0 7 90 9 49\nF 2 2.2 3 0 5 -90", + "mbid": "mb-log-kvrh-09599", + "atom_sequences": "W W W O O O O O O O F", + "atom_sequences_plusplus": "W W W O O O O O O O F 6.41 6.41 3.89 90 90 59", + "crystal_text_llm": "6.4 6.4 3.9\n90 90 59\nW\n0.00 0.00 0.00\nW\n0.30 0.30 0.00\nW\n0.70 0.70 0.00\nO\n0.04 0.66 0.00\nO\n0.34 0.96 0.00\nO\n0.00 0.00 0.50\nO\n0.31 0.31 0.50\nO\n0.69 0.69 0.50\nO\n0.96 0.34 0.00\nO\n0.66 0.04 0.00\nF\n0.50 0.50 0.00", + "slices": "W W W O O O O O O O F 0 3 o - o 0 9 - o o 0 4 o - o 0 5 o o - 0 5 o o o 0 8 - o o 1 4 o - o 1 3 o o o 1 8 - o o 1 9 o o o 1 6 o o - 1 6 o o o 1 10 o o o 2 7 o o - 2 7 o o o 2 10 o o o 2 4 o o o 2 3 + o o 2 8 o o o 2 9 o + o 3 8 - o o 3 9 - + o 3 10 o o o 4 8 - + o 4 9 o + o 4 10 o o o 8 10 o o o 9 10 o o o " + }, + { + "local_env": "Pmmm\nAg (1b) [O][Ag]([O])([O])[O]\nRb (1h) [O][Rb].[O][Rb].[O][Rb].[O].[O].[O].[O].[O]\nO (2q) [Ag]O[Ag]", + "composition": "AgO2Rb", + "cif_symmetrized": "data_RbAgO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.11\n_cell_length_b 3.94\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb1 Ag1 O2'\n_cell_volume 74.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.0 0.0 1.0\n O O2 2 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_RbAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.94\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb1 Ag1 O2'\n_cell_volume 74.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.22 1.0\n O O3 1 0.0 0.0 0.78 1.0\n", + "zmatrix": "Rb\nAg 1 3.6\nO 2 2.1 1 57\nO 1 3.0 3 68 2 -144", + "mbid": "mb-log-kvrh-09610", + "atom_sequences": "Rb Ag O O", + "atom_sequences_plusplus": "Rb Ag O O 3.11 3.94 6.06 90 90 90", + "crystal_text_llm": "3.1 3.9 6.1\n90 90 90\nRb\n0.50 0.50 0.50\nAg\n0.50 0.00 0.00\nO\n0.00 0.00 0.22\nO\n0.00 0.00 0.78", + "slices": "Rb Ag O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 1 3 o o - 1 3 + o - 1 2 o o o 1 2 + o o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Ho][Te][Te][Te][Ho][Te][Ho][Te][Ho]\nTe (2c) [Ho][Te][Ho]1([Te][Ho])([Te][Ho])[Te][Ho][Te]1\nHo (2c) [Te]1[Te][Te][Te]1.[Te][Ho]([Te])([Te])([Te])[Te]", + "composition": "Ho2Te4", + "cif_symmetrized": "data_HoTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HoTe2\n_chemical_formula_sum 'Ho2 Te4'\n_cell_volume 174.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_HoTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoTe2\n_chemical_formula_sum 'Ho2 Te4'\n_cell_volume 174.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.75 0.75 0.73 1.0\n Ho Ho1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.75 0.37 1.0\n Te Te3 1 0.25 0.25 0.63 1.0\n Te Te4 1 0.75 0.25 0.0 1.0\n Te Te5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 5.1\nTe 1 3.2 2 38\nTe 2 3.2 1 38 3 180\nTe 2 3.3 3 75 4 -150\nTe 5 3.1 2 61 3 -82", + "mbid": "mb-log-kvrh-09614", + "atom_sequences": "Ho Ho Te Te Te Te", + "atom_sequences_plusplus": "Ho Ho Te Te Te Te 4.44 4.44 8.87 90 90 90", + "crystal_text_llm": "4.4 4.4 8.9\n90 90 90\nHo\n0.75 0.75 0.73\nHo\n0.25 0.25 0.27\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00", + "slices": "Ho Ho Te Te Te Te 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [S][Ti]([S])([S])([S])([S])[S]\nS (2c) [Ti@@]123[Ti@@]45[Ti@@]62S2734[Ti@@]31[Ti@@]52[Ti@@]673", + "composition": "S2Ti2", + "cif_symmetrized": "data_TiS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.25\n_cell_length_b 3.25\n_cell_length_c 6.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti2 S2'\n_cell_volume 59.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.25\n_cell_length_b 3.25\n_cell_length_c 6.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti2 S2'\n_cell_volume 59.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n S S2 1 0.33 0.67 0.25 1.0\n S S3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.2\nS 2 2.5 1 49\nS 2 2.5 3 98 1 139", + "mbid": "mb-log-kvrh-09619", + "atom_sequences": "Ti Ti S S", + "atom_sequences_plusplus": "Ti Ti S S 3.25 3.25 6.48 90 90 120", + "crystal_text_llm": "3.3 3.3 6.5\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nS\n0.33 0.67 0.25\nS\n0.67 0.33 0.75", + "slices": "Ti Ti S S 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "I-42d\nBe (2a) [O][Be][O].[O].[O]\nZn (2b) [O][Zn]([O])([O])[O]\nO (4d) [Be]O[Be].[Zn].[Zn]", + "composition": "Be2O4Zn2", + "cif_symmetrized": "data_BeZnO2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 8.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural BeZnO2\n_chemical_formula_sum 'Be4 Zn4 O8'\n_cell_volume 148.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.0 1.0\n Zn Zn1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.25 0.12 1.0\n", + "cif_p1": "data_BeZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.03\n_cell_angle_alpha 115.34\n_cell_angle_beta 115.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeZnO2\n_chemical_formula_sum 'Be2 Zn2 O4'\n_cell_volume 74.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.25 0.75 0.5 1.0\n Be Be3 1 1.0 0.0 1.0 1.0\n Zn Zn6 1 0.75 0.25 0.5 1.0\n Zn Zn7 1 0.5 0.5 0.0 1.0\n O O1 1 0.12 0.69 0.75 1.0\n O O2 1 0.94 0.87 0.25 1.0\n O O4 1 0.31 0.37 0.25 1.0\n O O5 1 0.63 0.06 0.75 1.0\n", + "zmatrix": "Be\nBe 1 5.2\nZn 2 2.9 1 30\nZn 1 2.9 3 59 2 -180\nO 1 1.7 3 97 4 164\nO 4 2.0 3 93 1 98\nO 1 1.7 4 41 3 -44\nO 2 1.7 3 41 7 10", + "mbid": "mb-log-kvrh-09620", + "atom_sequences": "Be Be Zn Zn O O O O", + "atom_sequences_plusplus": "Be Be Zn Zn O O O O 4.31 4.31 5.03 115 115 90", + "crystal_text_llm": "4.3 4.3 5.0\n115 115 90\nBe\n0.25 0.75 0.50\nBe\n1.00 0.00 1.00\nZn\n0.75 0.25 0.50\nZn\n0.50 0.50 0.00\nO\n0.12 0.69 0.75\nO\n0.94 0.87 0.25\nO\n0.31 0.37 0.25\nO\n0.63 0.06 0.75", + "slices": "Be Be Zn Zn O O O O 0 4 o o o 0 5 - o o 0 6 o o o 0 7 o + o 1 5 o - + 1 7 o o o 1 4 + - o 1 6 + o + 2 7 o o o 2 6 o o o 2 5 o - o 2 4 + o o 3 6 o o o 3 4 o o - 3 7 o o - 3 5 o o o " + }, + { + "local_env": "I-4m2\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nV (1c) [O][V]([O])([O])([O])([O])[O]\nO (2e) [V]O[V].[Nb]\nO (2f) [Nb]O[Nb].[V]", + "composition": "NbO4V", + "cif_symmetrized": "data_NbVO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural NbVO4\n_chemical_formula_sum 'Nb2 V2 O8'\n_cell_volume 154.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n V V1 2 0.0 0.5 0.25 1.0\n O O2 4 0.0 0.0 0.21 1.0\n O O3 4 0.0 0.5 0.04 1.0\n", + "cif_p1": "data_NbVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 139.35\n_cell_angle_beta 139.35\n_cell_angle_gamma 58.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVO4\n_chemical_formula_sum 'Nb1 V1 O4'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.75 0.25 0.5 1.0\n O O2 1 0.54 0.04 0.5 1.0\n O O3 1 0.21 0.21 0.0 1.0\n O O4 1 0.96 0.46 0.5 1.0\n O O5 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Nb\nV 1 3.2\nO 1 2.0 2 41\nO 2 2.0 1 39 3 180\nO 2 2.1 4 103 3 180\nO 5 3.8 2 149 4 0", + "mbid": "mb-log-kvrh-09623", + "atom_sequences": "Nb V O O O O", + "atom_sequences_plusplus": "Nb V O O O O 5.69 5.69 5.69 139 139 58", + "crystal_text_llm": "5.7 5.7 5.7\n139 139 58\nNb\n0.00 0.00 0.00\nV\n0.75 0.25 0.50\nO\n0.54 0.04 0.50\nO\n0.21 0.21 0.00\nO\n0.96 0.46 0.50\nO\n0.79 0.79 0.00", + "slices": "Nb V O O O O 0 5 - - o 0 2 - o - 0 2 o o o 0 4 - o o 0 4 - - - 0 3 o o o 1 3 o o o 1 3 + o + 1 2 o o o 1 5 o o + 1 5 o - o 1 4 o o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Yb]234[Yb]561[Yb@@]14[Yb@]47[Yb@@]83[Yb@@]32[Yb@@]25[Yb@]56[Yb@@]17[Yb@]15[Yb@]32[Yb@@]481\nYb (3c) [Mg]1[Yb]234[Yb]561[Yb]14[Yb]43([Mg]2)[Yb]61([Mg]5)[Mg]4.[Yb]1[Yb][Yb][Yb]1", + "composition": "MgYb3", + "cif_symmetrized": "data_Yb3Mg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Yb3Mg\n_chemical_formula_sum 'Yb3 Mg1'\n_cell_volume 142.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Yb3Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3Mg\n_chemical_formula_sum 'Yb3 Mg1'\n_cell_volume 142.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.0 1.0\n Yb Yb1 1 0.5 0.0 0.5 1.0\n Yb Yb2 1 0.0 0.5 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nYb 1 3.7\nYb 1 3.7 2 60\nMg 1 3.7 2 60 3 -71", + "mbid": "mb-log-kvrh-09628", + "atom_sequences": "Yb Yb Yb Mg", + "atom_sequences_plusplus": "Yb Yb Yb Mg 5.22 5.22 5.22 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nYb\n0.50 0.50 0.00\nYb\n0.50 0.00 0.50\nYb\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Yb Yb Yb Mg 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "Pc\nH (2a) [CH]\nO (2a) [C]=O\nO (2a) [H].[C]=O\nN (2a) [NH4]\nH (2a) [NH]\nH (2a) [NH]\nH (2a) [NH]\nH (2a) [NH]\nC (2a) [O]C=O", + "composition": "C2H10N2O4", + "cif_symmetrized": "data_H5CNO2\n_symmetry_space_group_name_H-M Pc\n_cell_length_a 3.91\n_cell_length_b 4.73\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 7\n_chemical_formula_structural H5CNO2\n_chemical_formula_sum 'H10 C2 N2 O4'\n_cell_volume 169.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 2 0.21 0.24 0.52 1.0\n H H1 2 0.23 0.41 0.99 1.0\n H H2 2 0.56 0.04 0.76 1.0\n H H3 2 0.9 0.47 0.58 1.0\n H H4 2 0.93 0.39 0.39 1.0\n C C5 2 0.57 0.13 0.18 1.0\n N N6 2 0.07 0.42 0.49 1.0\n O O7 2 0.45 0.08 0.05 1.0\n O O8 2 0.7 0.37 0.23 1.0\n", + "cif_p1": "data_H5CNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 4.73\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H5CNO2\n_chemical_formula_sum 'H10 C2 N2 O4'\n_cell_volume 169.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.9 0.53 0.08 1.0\n H H1 1 0.9 0.47 0.58 1.0\n H H2 1 0.23 0.41 0.99 1.0\n H H3 1 0.23 0.59 0.49 1.0\n H H4 1 0.21 0.76 0.02 1.0\n H H5 1 0.21 0.24 0.52 1.0\n H H6 1 0.93 0.61 0.89 1.0\n H H7 1 0.93 0.39 0.39 1.0\n H H8 1 0.56 0.04 0.76 1.0\n H H9 1 0.56 0.96 0.26 1.0\n C C10 1 0.57 0.87 0.68 1.0\n C C11 1 0.57 0.13 0.18 1.0\n N N12 1 0.07 0.58 0.99 1.0\n N N13 1 0.07 0.42 0.49 1.0\n O O14 1 0.7 0.63 0.73 1.0\n O O15 1 0.7 0.37 0.23 1.0\n O O16 1 0.45 0.92 0.55 1.0\n O O17 1 0.45 0.08 0.05 1.0\n", + "zmatrix": "H\nH 1 4.6\nH 2 4.8 1 147\nH 2 2.8 3 72 1 12\nH 1 2.9 4 65 2 -170\nH 4 1.7 2 78 3 -72\nH 2 3.0 3 38 4 140\nH 2 1.7 1 16 4 112\nH 6 2.7 2 64 3 -44\nH 5 2.7 1 64 4 44\nC 4 2.5 2 57 7 34\nC 1 2.5 8 56 6 -42\nN 3 1.0 7 109 11 -50\nN 4 1.0 6 35 11 -130\nO 11 1.3 7 35 2 29\nO 12 1.3 8 35 1 -29\nO 11 1.3 4 45 15 150\nO 12 1.3 16 125 1 -32", + "mbid": "mb-log-kvrh-09629", + "atom_sequences": "H H H H H H H H H H C C N N O O O O", + "atom_sequences_plusplus": "H H H H H H H H H H C C N N O O O O 3.91 4.73 9.22 90 93 90", + "crystal_text_llm": "3.9 4.7 9.2\n90 93 90\nH\n0.90 0.53 0.08\nH\n0.90 0.47 0.58\nH\n0.23 0.41 0.99\nH\n0.23 0.59 0.49\nH\n0.21 0.76 0.02\nH\n0.21 0.24 0.52\nH\n0.93 0.61 0.89\nH\n0.93 0.39 0.39\nH\n0.56 0.04 0.76\nH\n0.56 0.96 0.26\nC\n0.57 0.87 0.68\nC\n0.57 0.13 0.18\nN\n0.07 0.58 0.99\nN\n0.07 0.42 0.49\nO\n0.70 0.63 0.73\nO\n0.70 0.37 0.23\nO\n0.45 0.92 0.55\nO\n0.45 0.08 0.05", + "slices": "H H H H H H H H H H C C N N O O O O 0 12 + o - 1 13 + o o 2 12 o o o 3 13 o o o 4 12 o o - 5 13 o o o 6 12 + o o 7 13 + o o 8 10 o - o 9 11 o + o 10 16 o o o 10 14 o o o 11 17 o o o 11 15 o o o " + }, + { + "local_env": "R3m\nRb (3a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (3a) [O][Ta]([O])([O])([O])([O])[O]\nO (9b) [Ta]O[Ta]", + "composition": "O9Rb3Ta3", + "cif_symmetrized": "data_RbTaO3\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 5.78\n_cell_length_b 5.78\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb3 Ta3 O9'\n_cell_volume 205.49\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\n 10 '-y+1/3, -x+2/3, z+2/3'\n 11 '-x+y+1/3, y+2/3, z+2/3'\n 12 'x+1/3, x-y+2/3, z+2/3'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-y+2/3, x-y+1/3, z+1/3'\n 15 '-x+y+2/3, -x+1/3, z+1/3'\n 16 '-y+2/3, -x+1/3, z+1/3'\n 17 '-x+y+2/3, y+1/3, z+1/3'\n 18 'x+2/3, x-y+1/3, z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.98 1.0\n Ta Ta1 3 0.0 0.0 0.49 1.0\n O O2 9 0.17 0.34 0.3 1.0\n", + "cif_p1": "data_RbTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 5.78\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb3 Ta3 O9'\n_cell_volume 205.49\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.33 0.67 0.64 1.0\n Rb Rb1 1 0.0 0.0 0.98 1.0\n Rb Rb2 1 0.67 0.33 0.31 1.0\n Ta Ta3 1 0.33 0.67 0.16 1.0\n Ta Ta4 1 0.0 0.0 0.49 1.0\n Ta Ta5 1 0.67 0.33 0.82 1.0\n O O6 1 0.66 0.83 0.3 1.0\n O O7 1 0.17 0.34 0.3 1.0\n O O8 1 0.17 0.83 0.3 1.0\n O O9 1 0.33 0.16 0.63 1.0\n O O10 1 0.84 0.67 0.63 1.0\n O O11 1 0.84 0.16 0.63 1.0\n O O12 1 1.0 0.5 0.97 1.0\n O O13 1 0.5 0.0 0.97 1.0\n O O14 1 0.5 0.5 0.97 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nRb 1 4.1 2 90\nTa 1 3.5 3 55 2 -135\nTa 2 3.5 1 55 3 -45\nTa 2 3.5 1 55 3 46\nO 4 1.9 3 55 1 63\nO 4 1.9 5 3 7 133\nO 4 1.9 7 95 8 95\nO 5 1.9 6 3 3 0\nO 6 2.2 3 52 1 -60\nO 6 2.2 3 52 10 120\nO 6 1.9 11 90 12 90\nO 6 1.9 13 95 2 -48\nO 6 1.9 1 53 13 65", + "mbid": "mb-log-kvrh-09635", + "atom_sequences": "Rb Rb Rb Ta Ta Ta O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Ta Ta Ta O O O O O O O O O 5.78 5.78 7.1 90 90 120", + "crystal_text_llm": "5.8 5.8 7.1\n90 90 120\nRb\n0.33 0.67 0.64\nRb\n0.00 0.00 0.98\nRb\n0.67 0.33 0.31\nTa\n0.33 0.67 0.16\nTa\n0.00 0.00 0.49\nTa\n0.67 0.33 0.82\nO\n0.66 0.83 0.30\nO\n0.17 0.34 0.30\nO\n0.17 0.83 0.30\nO\n0.33 0.16 0.63\nO\n0.84 0.67 0.63\nO\n0.84 0.16 0.63\nO\n1.00 0.50 0.97\nO\n0.50 0.00 0.97\nO\n0.50 0.50 0.97", + "slices": "O O O Rb Ta 0 4 o o o 0 4 + o o 0 3 o - + 0 3 o o + 0 3 o - o 0 3 o o o 1 4 o o o 1 4 o + o 1 3 o o + 1 3 - o + 1 3 o o o 1 3 - o o 2 4 o o - 2 4 o o o 2 3 o - o 2 3 o o o 2 3 - - o 2 3 - o o " + }, + { + "local_env": "Pm-3m\nEu (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Eu]6784[Rh]421[Rh]396[Rh]%10574\nC (1b) [Rh][C@]12[Rh@@]34[Rh@]51[Rh]123[Rh]4[Rh]51\nRh (3c) [C][Rh][C]", + "composition": "CEuRh3", + "cif_symmetrized": "data_EuRh3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuRh3C\n_chemical_formula_sum 'Eu1 Rh3 C1'\n_cell_volume 75.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_EuRh3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuRh3C\n_chemical_formula_sum 'Eu1 Rh3 C1'\n_cell_volume 75.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Eu\nRh 1 3.0\nRh 1 3.0 2 60\nRh 1 3.0 2 60 3 71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-09651", + "atom_sequences": "Eu Rh Rh Rh C", + "atom_sequences_plusplus": "Eu Rh Rh Rh C 4.22 4.22 4.22 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nEu\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Eu Rh Rh Rh C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nCo (1b) F[Co](F)(F)(F)(F)F\nF (2c) F[Co].[Co]\nF (2d) F[Ba]F.F[Ba]F.F[Ba].F[Ba].[F].[F].[F]\nBa (2e) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Co]", + "composition": "Ba2CoF6", + "cif_symmetrized": "data_Ba2CoF6\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 17.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2CoF6\n_chemical_formula_sum 'Ba4 Co2 F12'\n_cell_volume 288.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.15 1.0\n Co Co1 2 0.0 0.0 0.5 1.0\n F F2 4 0.0 0.0 0.38 1.0\n F F3 4 0.0 0.5 0.0 1.0\n F F4 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba2CoF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 8.99\n_cell_angle_alpha 103.23\n_cell_angle_beta 103.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CoF6\n_chemical_formula_sum 'Ba2 Co1 F6'\n_cell_volume 144.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.15 0.15 0.31 1.0\n Ba Ba1 1 0.85 0.85 0.69 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n F F3 1 0.62 0.62 0.24 1.0\n F F4 1 0.75 0.25 0.5 1.0\n F F5 1 0.0 0.5 0.0 1.0\n F F6 1 0.5 0.0 0.0 1.0\n F F7 1 0.25 0.75 0.5 1.0\n F F8 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Ba\nBa 1 4.4\nCo 1 3.9 2 90\nF 3 2.0 1 48 2 0\nF 2 2.6 1 34 4 -90\nF 3 2.1 4 90 1 45\nF 3 2.1 4 90 6 -90\nF 1 2.6 2 34 5 -180\nF 2 3.0 8 65 5 -72", + "mbid": "mb-log-kvrh-09658", + "atom_sequences": "Ba Ba Co F F F F F F", + "atom_sequences_plusplus": "Ba Ba Co F F F F F F 4.12 4.12 8.99 103 103 90", + "crystal_text_llm": "4.1 4.1 9.0\n103 103 90\nBa\n0.15 0.15 0.31\nBa\n0.85 0.85 0.69\nCo\n0.50 0.50 0.00\nF\n0.62 0.62 0.24\nF\n0.75 0.25 0.50\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00\nF\n0.25 0.75 0.50\nF\n0.38 0.38 0.76", + "slices": "Ba Ba Co F F F F F F 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 7 o - o 0 7 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 1 8 o o o 1 8 o + o 1 8 + o o 1 8 + + o 2 8 o o - 2 6 o + o 2 6 o o o 2 5 o o o 2 5 + o o 2 3 o o o 3 4 o + o 3 4 o o o 3 7 + o o 3 7 o o o 4 7 o - o 4 7 o o o 4 7 + - o 4 7 + o o 4 8 o o o 4 8 + o o 7 8 o o o 7 8 o + o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Zn][Mg][Zn].[Mg][Mg]\nMg (1a) [Mg][Mg][Cd]12([Mg][Mg])[Mg][Mg][Mg][Cd]([Mg]2)[Mg][Mg][Mg]1\nZn (1b) [Mg]1[Mg][Mg][Mg][Zn][Mg]1.[Cd][Mg][Mg][Cd].[Mg][Mg][Mg]\nCd (1b) [Mg][Mg][Mg][Cd]1([Mg])[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Zn].[Zn]\nMg (2d) [Mg][Mg][Mg][Mg][Mg].[Mg][Cd][Mg][Cd].[Zn][Mg][Zn].[Mg]\nMg (2e) [Mg]1[Mg][Mg][Zn]1.[Mg]1[Mg][Mg][Cd]1.[Mg]1[Mg][Mg][Cd]1.[Zn]", + "composition": "CdMg6Zn", + "cif_symmetrized": "data_Mg6ZnCd\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.01\n_cell_length_b 6.37\n_cell_length_c 10.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnCd\n_chemical_formula_sum 'Mg12 Zn2 Cd2'\n_cell_volume 340.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.09 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Zn Zn4 2 0.5 0.0 0.17 1.0\n Cd Cd5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22\n_cell_length_b 6.37\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnCd\n_chemical_formula_sum 'Mg6 Zn1 Cd1'\n_cell_volume 170.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.17 0.33 0.25 1.0\n Cd Cd7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.1 2 90\nMg 2 3.1 3 45 1 180\nMg 1 3.1 3 62 2 126\nMg 2 3.1 1 59 3 55\nZn 3 3.1 4 59 2 -55\nCd 4 3.1 2 60 7 -72", + "mbid": "mb-log-kvrh-09659", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Cd", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Cd 6.22 6.37 5.01 90 90 120", + "crystal_text_llm": "6.2 6.4 5.0\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.17 0.33 0.25\nCd\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zn Cd 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "P-6m2\nSn (1c) [Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]\nPb (1f) [Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]", + "composition": "PbSn", + "cif_symmetrized": "data_SnPb\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural SnPb\n_chemical_formula_sum 'Sn1 Pb1'\n_cell_volume 59.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.33 0.67 0.0 1.0\n Pb Pb1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_SnPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPb\n_chemical_formula_sum 'Sn1 Pb1'\n_cell_volume 59.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.33 0.67 0.25 1.0\n Pb Pb1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sn\nPb 1 3.5", + "mbid": "mb-log-kvrh-09660", + "atom_sequences": "Sn Pb", + "atom_sequences_plusplus": "Sn Pb 3.48 3.48 5.72 90 90 120", + "crystal_text_llm": "3.5 3.5 5.7\n89 90 120\nSn\n0.33 0.67 0.25\nPb\n0.67 0.33 0.75", + "slices": "Sn Pb 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm\nLi (1a) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li].[Li].[Sb].[Sb]\nLi (1a) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][Sb].[Li].[Sb]\nSb (1a) [Li][Sb]([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nS (1b) [Li]S([Li])([Li])([Li])([Li])[Li].[Li].[Li]\nLi (1b) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][Sb].[Li].[Sb]\nLi (1b) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][Sb].[Li].[Sb]\nLi (1b) [Li][Sb][Li].[Li][Sb][Li].[Li][Sb][Li].[Li][Li].[Li][Sb]", + "composition": "Li5SSb", + "cif_symmetrized": "data_Li5SbS\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Li5SbS\n_chemical_formula_sum 'Li5 Sb1 S1'\n_cell_volume 118.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.21 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.5 0.5 0.5 1.0\n S S3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li5SbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 6.08\n_cell_length_c 6.42\n_cell_angle_alpha 90.19\n_cell_angle_beta 89.99\n_cell_angle_gamma 45.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5SbS\n_chemical_formula_sum 'Li5 Sb1 S1'\n_cell_volume 118.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.51 0.49 0.5 1.0\n Li Li1 1 0.01 0.99 0.21 1.0\n Li Li2 1 1.0 0.0 0.79 1.0\n Li Li3 1 1.0 0.51 0.79 1.0\n Li Li4 1 0.01 0.49 0.21 1.0\n Sb Sb5 1 0.5 1.0 0.5 1.0\n S S6 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 2.8 2 179\nLi 1 2.8 3 66 2 64\nLi 1 2.8 2 65 3 116\nSb 4 2.8 2 33 1 179\nS 3 2.5 4 53 1 -94", + "mbid": "mb-log-kvrh-09663", + "atom_sequences": "Li Li Li Li Li Sb S", + "atom_sequences_plusplus": "Li Li Li Li Li Sb S 4.3 6.08 6.42 90 89 45", + "crystal_text_llm": "4.3 6.1 6.4\n90 89 45\nLi\n0.51 0.49 0.50\nLi\n0.01 0.99 0.21\nLi\n1.00 0.00 0.79\nLi\n1.00 0.51 0.79\nLi\n0.01 0.49 0.21\nSb\n0.50 1.00 0.50\nS\n0.50 0.50 1.00", + "slices": "Li Li Li Li Li Sb S 0 1 + - o 0 1 o o o 0 2 o o o 0 2 - + o 0 5 o - o 0 5 - o o 0 5 + - o 0 5 o o o 0 4 o o o 0 4 + o o 0 6 o o - 0 6 o o o 0 3 - o o 0 3 o o o 1 6 o o - 1 6 - + - 1 4 o o o 1 4 - + o 1 4 + o o 1 4 o + o 1 2 - + - 1 5 - o o 1 5 o o o 2 5 o - o 2 5 + - o 2 3 o - o 2 3 - o o 2 3 + - o 2 3 o o o 2 6 + - o 2 6 o o o 3 5 + - o 3 5 o o o 3 6 o o o 3 6 + o o 3 4 + o + 4 5 o - o 4 5 - o o 4 6 - o - 4 6 o o - " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Ga]1[Mg][Ga][Mg]1.[Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Li][Mg][Li].[Mg].[Mg]\nLi (1b) [Mg]1[Mg][Mg][Ga]1.[Mg]1[Mg][Mg][Ga]1.[Li][Mg][Mg][Mg][Mg]\nGa (1b) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg][Ga]([Mg][Li])[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Ga]1[Mg][Ga][Mg]1.[Li][Mg][Li].[Mg].[Mg]\nMg (2e) [Li][Mg][Mg][Mg].[Li][Mg][Ga][Mg].[Mg][Mg][Mg].[Mg].[Ga]", + "composition": "GaLiMg6", + "cif_symmetrized": "data_LiMg6Ga\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.99\n_cell_length_b 6.26\n_cell_length_c 10.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Ga\n_chemical_formula_sum 'Li2 Mg12 Ga2'\n_cell_volume 341.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.0 0.17 1.0\n Mg Mg1 4 0.0 0.25 0.59 1.0\n Mg Mg2 4 0.5 0.25 0.42 1.0\n Mg Mg3 2 0.0 0.0 0.33 1.0\n Mg Mg4 2 0.0 0.0 0.83 1.0\n Ga Ga5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_LiMg6Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.3\n_cell_length_b 6.26\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Ga\n_chemical_formula_sum 'Li1 Mg6 Ga1'\n_cell_volume 170.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.16 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.84 0.67 0.75 1.0\n Ga Ga7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Li\nMg 1 3.2\nMg 2 3.1 1 60\nMg 1 3.1 2 60 3 -110\nMg 1 3.1 3 60 4 56\nMg 2 3.1 4 62 3 125\nMg 3 3.1 2 59 6 0\nGa 5 3.1 1 61 3 71", + "mbid": "mb-log-kvrh-09671", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Ga", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Ga 6.3 6.26 4.99 90 90 119", + "crystal_text_llm": "6.3 6.3 5.0\n90 90 119\nLi\n0.17 0.33 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.16 0.75\nMg\n0.33 0.67 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nGa\n0.17 0.83 0.25", + "slices": "Li Mg Mg Mg Mg Mg Mg Ga 0 5 - o - 0 5 - o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 1 - o o 0 1 o o o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o - o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o - + 4 5 - o o 4 5 o + o 4 7 o o o 4 7 o o + 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 6 7 + o o 6 7 + o + " + }, + { + "local_env": "Pnma\nC (4c) [Fe]12345[Fe]678[Fe]9%101[Fe@@]12[Fe]2%115([Fe@@]36[Fe@]82[Fe@@]%101%11)[C@@]479\nFe (4c) [Fe]12[C@]34[Fe@]56[Fe@@]72[Fe]2894[Fe@@]41[Fe@]35[Fe@@]13[Fe]524[C@@]29[Fe]478[Fe@@]61[Fe]3524\nFe (8d) [Fe]12[Fe]345[C@]67[Fe@@]81[Fe@]19[Fe@@]36[Fe@@]36[C@]%104[Fe]457[Fe]573%10[Fe@]32[Fe]281[C@@]53[Fe]96472", + "composition": "C4Fe12", + "cif_symmetrized": "data_Fe3C\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.03\n_cell_length_b 6.74\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Fe3C\n_chemical_formula_sum 'Fe12 C4'\n_cell_volume 152.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.18 0.07 0.33 1.0\n Fe Fe1 4 0.04 0.25 0.84 1.0\n C C2 4 0.12 0.75 0.56 1.0\n", + "cif_p1": "data_Fe3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 5.03\n_cell_length_c 6.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3C\n_chemical_formula_sum 'Fe12 C4'\n_cell_volume 152.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.84 0.04 0.25 1.0\n Fe Fe1 1 0.34 0.46 0.75 1.0\n Fe Fe2 1 0.66 0.54 0.25 1.0\n Fe Fe3 1 0.16 0.96 0.75 1.0\n Fe Fe4 1 0.33 0.18 0.07 1.0\n Fe Fe5 1 0.83 0.32 0.93 1.0\n Fe Fe6 1 0.17 0.68 0.43 1.0\n Fe Fe7 1 0.67 0.82 0.57 1.0\n Fe Fe8 1 0.67 0.82 0.93 1.0\n Fe Fe9 1 0.17 0.68 0.07 1.0\n Fe Fe10 1 0.83 0.32 0.57 1.0\n Fe Fe11 1 0.33 0.18 0.43 1.0\n C C12 1 0.44 0.88 0.25 1.0\n C C13 1 0.94 0.62 0.75 1.0\n C C14 1 0.06 0.38 0.25 1.0\n C C15 1 0.56 0.12 0.75 1.0\n", + "zmatrix": "Fe\nFe 1 4.6\nFe 1 2.6 2 54\nFe 2 2.6 3 91 1 -180\nFe 3 2.6 1 61 2 -98\nFe 2 2.6 4 120 3 99\nFe 2 2.5 4 60 3 -35\nFe 7 2.5 3 60 2 57\nFe 8 2.4 6 47 2 90\nFe 7 2.4 5 47 3 90\nFe 6 2.4 3 16 1 19\nFe 5 2.4 11 35 2 -31\nC 3 2.0 7 49 10 63\nC 9 2.0 8 52 6 34\nC 5 2.0 12 52 7 -34\nC 2 2.0 11 49 6 -63", + "mbid": "mb-log-kvrh-09679", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C 4.49 5.03 6.74 90 90 90", + "crystal_text_llm": "4.5 5.0 6.7\n90 90 90\nFe\n0.84 0.04 0.25\nFe\n0.34 0.46 0.75\nFe\n0.66 0.54 0.25\nFe\n0.16 0.96 0.75\nFe\n0.33 0.18 0.07\nFe\n0.83 0.32 0.93\nFe\n0.17 0.68 0.43\nFe\n0.67 0.82 0.57\nFe\n0.67 0.82 0.93\nFe\n0.17 0.68 0.07\nFe\n0.83 0.32 0.57\nFe\n0.33 0.18 0.43\nC\n0.44 0.88 0.25\nC\n0.94 0.62 0.75\nC\n0.06 0.38 0.25\nC\n0.56 0.12 0.75", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C 0 8 o - - 0 12 o - o 0 7 o - o 0 2 o - o 0 2 o o o 0 4 o o o 0 4 + o o 0 5 o o - 0 11 o o o 0 11 + o o 0 10 o o o 0 9 + - o 0 6 + - o 0 14 + o o 1 11 o o o 1 10 - o o 1 10 o o o 1 4 o o + 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 9 o o + 1 13 - o o 1 15 o o o 1 7 o o o 1 8 o o o 2 4 o o o 2 11 o o o 2 9 o o o 2 9 + o o 2 12 o o o 2 6 o o o 2 6 + o o 2 5 o o - 2 14 + o o 2 10 o o o 2 8 o o - 2 7 o o o 3 7 - o o 3 7 o o o 3 13 - o o 3 8 - o o 3 8 o o o 3 10 - + o 3 5 - + o 3 6 o o o 3 9 o o + 3 11 o + o 3 4 o + + 3 15 o + o 4 9 o - o 4 9 o o o 4 5 - o - 4 5 o o - 4 14 o o o 4 15 o o - 4 8 o - - 4 12 o - o 4 11 o o o 5 15 o o o 5 8 o - o 5 8 o o o 5 13 o o o 5 10 o o o 5 14 + o + 5 9 + o + 6 14 o o o 6 13 - o o 6 10 - o o 6 7 - o o 6 7 o o o 6 11 o o o 6 11 o + o 6 12 o o o 6 9 o o o 7 11 o + o 7 12 o o o 7 15 o + o 7 13 o o o 7 10 o o o 7 10 o + o 7 8 o o o 8 9 o o + 8 9 + o + 8 15 o + o 8 12 o o + 8 13 o o o 9 13 - o - 9 14 o o o 9 12 o o o 10 11 o o o 10 11 + o o 10 15 o o o 10 14 + o o 10 13 o o o 11 14 o o o 11 12 o - o 11 15 o o o " + }, + { + "local_env": "Pm-3m\nSi (1a) [Ba]1[Ba][Ba][Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba]=[Ba].[Si].[Ba]\nO (1b) [Ba]1[Ba]O1.[Ba]=[Ba].[Ba].[Ba]\nBa (3c) [O][Ba][O]", + "composition": "Ba3OSi", + "cif_symmetrized": "data_Ba3SiO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ba3SiO\n_chemical_formula_sum 'Ba3 Si1 O1'\n_cell_volume 159.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.5 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ba3SiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3SiO\n_chemical_formula_sum 'Ba3 Si1 O1'\n_cell_volume 159.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.5 0.5 1.0\n Ba Ba1 1 0.5 0.0 0.5 1.0\n Ba Ba2 1 0.5 0.5 0.0 1.0\n Si Si3 1 0.0 0.0 0.0 1.0\n O O4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 3.8\nBa 1 3.8 2 60\nSi 1 3.8 2 60 3 71\nO 1 2.7 2 45 3 -55", + "mbid": "mb-log-kvrh-09682", + "atom_sequences": "Ba Ba Ba Si O", + "atom_sequences_plusplus": "Ba Ba Ba Si O 5.42 5.42 5.42 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.50 0.00 0.50\nBa\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.50", + "slices": "Ba Ba Ba Si O 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nNd (1a) [Al]1[Al]2[Al][Al@]34[Nd]5678[Al@@]91[Al][Al@]7([Al]4)[Al]1[Al][Al@@]69[Al][Al@]25[Al][Al@]38[Al]1\nAl (2d) [Al@]123[Al]456[Nd]783[Nd]39%106[Al@]64[Nd]4%112[Al]2%121[Al]1%1353[Nd]354%12[Al@]72[Al]89%13[Al@@]%105[Al]6%1113\nAl (2e) [Al]12[Nd]345[Nd]671[Al]184[Al]49%102[Al]3[Nd]2514[Nd]78([Al]69)[Al]%102", + "composition": "Al4Nd", + "cif_symmetrized": "data_NdAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural NdAl4\n_chemical_formula_sum 'Nd2 Al8'\n_cell_volume 207.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.39 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_NdAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 6.47\n_cell_angle_alpha 109.18\n_cell_angle_beta 109.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdAl4\n_chemical_formula_sum 'Nd1 Al4'\n_cell_volume 103.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.75 0.25 0.5 1.0\n Al Al2 1 0.61 0.61 0.22 1.0\n Al Al3 1 0.25 0.75 0.5 1.0\n Al Al4 1 0.39 0.39 0.78 1.0\n", + "zmatrix": "Nd\nAl 1 3.6\nAl 2 2.7 1 61\nAl 3 2.7 2 69 1 78\nAl 4 2.7 2 56 3 180", + "mbid": "mb-log-kvrh-09683", + "atom_sequences": "Nd Al Al Al Al", + "atom_sequences_plusplus": "Nd Al Al Al Al 4.25 4.25 6.47 109 109 90", + "crystal_text_llm": "4.3 4.3 6.5\n109 109 90\nNd\n0.00 0.00 0.00\nAl\n0.75 0.25 0.50\nAl\n0.61 0.61 0.22\nAl\n0.25 0.75 0.50\nAl\n0.39 0.39 0.78", + "slices": "Nd Al Al Al Al 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 2 4 o o - 2 3 o o o 2 3 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/nmm\nO (2a) [Se]1[Zr@]23[Se][Zr@]41O[Zr]15(O3)O[Zr](O2)(O4)([Se]1)[Se]5\nSe (2c) O1[Zr]2O[Zr@]34[Se][Zr@]51O[Zr](O3)[Se][Zr@@]([Se]2)([Se]5)[Se]4\nZr (2c) [O][Zr]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", + "composition": "O2Se2Zr2", + "cif_symmetrized": "data_ZrSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ZrSeO\n_chemical_formula_sum 'Zr2 Se2 O2'\n_cell_volume 91.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.81 1.0\n Se Se1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSeO\n_chemical_formula_sum 'Zr2 Se2 O2'\n_cell_volume 91.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.25 0.25 0.19 1.0\n Zr Zr1 1 0.75 0.75 0.81 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n O O4 1 0.25 0.75 0.0 1.0\n O O5 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 5.0\nSe 2 2.9 1 33\nSe 1 2.9 2 33 3 -180\nO 1 2.2 4 73 3 142\nO 1 2.2 5 72 4 -77", + "mbid": "mb-log-kvrh-09690", + "atom_sequences": "Zr Zr Se Se O O", + "atom_sequences_plusplus": "Zr Zr Se Se O O 3.71 3.71 6.7 90 90 90", + "crystal_text_llm": "3.7 3.7 6.7\n90 90 90\nZr\n0.25 0.25 0.19\nZr\n0.75 0.75 0.81\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Zr Zr Se Se O O 0 5 - o o 0 5 o o o 0 4 o - o 0 4 o o o 0 2 o o o 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 4 o o + 1 4 + o + 1 5 o o + 1 5 o + + 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "C2/m\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (2g) [O][Ni]([O])([O])([O])([O])[O]\nNi (2h) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[Ni].[Ni].[Ni].[Ni]\nO (4j) [Ni]O[Ni].[Ni].[Ni].[Ni]", + "composition": "Ni5O6", + "cif_symmetrized": "data_Ni5O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.24\n_cell_length_b 8.75\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ni5O6\n_chemical_formula_sum 'Ni10 O12'\n_cell_volume 221.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.17 0.5 1.0\n Ni Ni1 4 0.0 0.34 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.0 1.0\n O O3 8 0.22 0.82 0.23 1.0\n O O4 4 0.24 0.5 0.21 1.0\n", + "cif_p1": "data_Ni5O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.1\n_cell_length_c 5.1\n_cell_angle_alpha 118.18\n_cell_angle_beta 79.08\n_cell_angle_gamma 79.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni5O6\n_chemical_formula_sum 'Ni5 O6'\n_cell_volume 110.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.67 0.33 1.0\n Ni Ni1 1 0.0 0.01 0.99 1.0\n Ni Ni2 1 0.5 0.84 0.16 1.0\n Ni Ni3 1 0.5 0.5 0.5 1.0\n Ni Ni4 1 1.0 0.33 0.67 1.0\n O O5 1 0.23 0.26 0.3 1.0\n O O6 1 0.21 0.92 0.59 1.0\n O O7 1 0.23 0.63 0.93 1.0\n O O8 1 0.77 0.07 0.37 1.0\n O O9 1 0.79 0.41 0.08 1.0\n O O10 1 0.77 0.7 0.74 1.0\n", + "zmatrix": "Ni\nNi 1 5.8\nNi 1 3.0 2 120\nNi 3 3.0 1 60 2 0\nNi 4 3.0 3 120 2 -180\nO 1 2.1 4 45 3 133\nO 1 2.0 3 47 4 57\nO 4 2.1 7 82 6 -87\nO 4 2.1 5 48 6 -17\nO 4 2.2 3 47 9 7\nO 5 1.9 4 44 9 170", + "mbid": "mb-log-kvrh-09693", + "atom_sequences": "Ni Ni Ni Ni Ni O O O O O O", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni O O O O O O 5.2 5.1 5.1 118 79 79", + "crystal_text_llm": "5.2 5.1 5.1\n118 79 79\nNi\n0.00 0.67 0.33\nNi\n0.00 0.01 0.99\nNi\n0.50 0.84 0.16\nNi\n0.50 0.50 0.50\nNi\n1.00 0.33 0.67\nO\n0.23 0.26 0.30\nO\n0.21 0.92 0.59\nO\n0.23 0.63 0.93\nO\n0.77 0.07 0.37\nO\n0.79 0.41 0.08\nO\n0.77 0.70 0.74", + "slices": "Ni Ni Ni Ni Ni O O O O O O 0 9 - o o 0 8 - + o 0 10 - o o 0 7 o o - 0 5 o o o 0 6 o o o 1 10 - - o 1 9 - o + 1 8 - o + 1 6 o - o 1 7 o - o 1 5 o o + 2 7 o o - 2 5 o + o 2 6 o o o 2 10 o o - 2 9 o o o 2 8 o + o 3 5 o o o 3 6 o o o 3 7 o o o 3 9 o o o 3 8 o o o 3 10 o o o 4 8 o o o 4 10 o o o 4 9 o o + 4 5 + o o 4 6 + - o 4 7 + o o " + }, + { + "local_env": "P4/mmm\nSb (1a) [S][Sb]([S])[S].[S].[S].[S]\nS (1b) [Li]S([Sb])([Sb])([Li])([Li])[Li]\nS (1c) [Li]S([Sb])([Sb])([Sb])([Sb])[Li]\nLi (1d) [Li][S].[S].[S].[S].[S].[S]", + "composition": "LiS2Sb", + "cif_symmetrized": "data_LiSbS2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural LiSbS2\n_chemical_formula_sum 'Li1 Sb1 S2'\n_cell_volume 80.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n S S2 1 0.0 0.0 0.5 1.0\n S S3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_LiSbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbS2\n_chemical_formula_sum 'Li1 Sb1 S2'\n_cell_volume 80.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.5 0.0 1.0\n S S3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Li\nSb 1 3.8\nS 1 2.7 2 46\nS 2 2.7 1 46 3 180", + "mbid": "mb-log-kvrh-09696", + "atom_sequences": "Li Sb S S", + "atom_sequences_plusplus": "Li Sb S S 3.91 3.91 5.3 90 90 90", + "crystal_text_llm": "3.9 3.9 5.3\n90 90 90\nLi\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nS\n0.50 0.50 0.00\nS\n0.00 0.00 0.50", + "slices": "Li Sb S S 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P2/m\nNi (1e) [O][Ni]([O])([O])([O])([O])[O]\nTe (1g) [O][Te][O].[O].[O].[O].[O]\nO (2m) [Ni]O[Te].[Ni]\nO (2n) [Te]O[Te].[Ni]", + "composition": "NiO4Te", + "cif_symmetrized": "data_NiTeO4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.07\n_cell_length_b 3.09\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural NiTeO4\n_chemical_formula_sum 'Ni1 Te1 O4'\n_cell_volume 78.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5 0.5 0.0 1.0\n Te Te1 1 0.5 0.0 0.5 1.0\n O O2 2 0.28 0.5 0.28 1.0\n O O3 2 0.31 0.0 0.75 1.0\n", + "cif_p1": "data_NiTeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 10.18\n_cell_length_c 9.7\n_cell_angle_alpha 17.67\n_cell_angle_beta 31.09\n_cell_angle_gamma 35.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeO4\n_chemical_formula_sum 'Ni1 Te1 O4'\n_cell_volume 78.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.5 0.5 0.5 1.0\n Te Te1 1 0.5 0.0 0.5 1.0\n O O2 1 0.19 0.0 0.25 1.0\n O O3 1 0.29 0.5 0.22 1.0\n O O4 1 0.81 0.0 0.75 1.0\n O O5 1 0.71 0.5 0.78 1.0\n", + "zmatrix": "Ni\nTe 1 5.1\nO 2 3.8 1 159\nO 2 2.0 1 38 3 9\nO 1 2.1 4 62 2 7\nO 1 3.7 5 118 4 -180", + "mbid": "mb-log-kvrh-09699", + "atom_sequences": "Ni Te O O O O", + "atom_sequences_plusplus": "Ni Te O O O O 5.07 10.18 9.7 17 31 35", + "crystal_text_llm": "5.1 10.2 9.7\n17 31 35\nNi\n0.50 0.50 0.50\nTe\n0.50 0.00 0.50\nO\n0.19 0.00 0.25\nO\n0.29 0.50 0.22\nO\n0.81 0.00 0.75\nO\n0.71 0.50 0.78", + "slices": "Ni Te O O O O 0 2 o o + 0 2 o + o 0 5 - o o 0 4 o o o 0 4 o + - 0 3 + o o 1 3 o - + 1 3 o o o 1 4 - o o 1 5 o - o 1 5 o o - 1 2 + o o " + }, + { + "local_env": "P-4m2\nCu (1a) [Zr]12[Zr]3[Sb]4[Cu]5678[Sb]1[Zr@@]7([Sb]36)[Zr@]48[Sb]25\nSb (1b) [Cu]1[Zr]2[Cu]3[Zr]4[Zr]1[Cu]1[Zr]2[Cu]4[Sb]31\nSb (2g) [Sb]1[Zr]2[Zr@@]34[Sb][Zr@@]51[Sb][Zr@@]14[Zr@@]2([Sb]5)[Sb]31\nZr (2g) [Sb][Zr]1([Sb])([Sb])([Sb])[Sb]2[Cu]1[Sb][Cu]2.[Sb]", + "composition": "CuSb3Zr2", + "cif_symmetrized": "data_Zr2CuSb3\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural Zr2CuSb3\n_chemical_formula_sum 'Zr2 Cu1 Sb3'\n_cell_volume 134.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.74 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.38 1.0\n Sb Sb3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_Zr2CuSb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CuSb3\n_chemical_formula_sum 'Zr2 Cu1 Sb3'\n_cell_volume 134.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.0 0.5 0.74 1.0\n Zr Zr2 1 0.5 0.0 0.26 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Sb Sb3 1 0.5 0.5 0.0 1.0\n Sb Sb4 1 0.0 0.5 0.38 1.0\n Sb Sb5 1 0.5 0.0 0.62 1.0\n", + "zmatrix": "Zr\nZr 1 5.0\nCu 2 3.0 1 112\nSb 3 2.8 2 62 1 102\nSb 2 3.0 1 36 3 30\nSb 1 3.0 2 36 5 -180", + "mbid": "mb-log-kvrh-09704", + "atom_sequences": "Zr Zr Cu Sb Sb Sb", + "atom_sequences_plusplus": "Zr Zr Cu Sb Sb Sb 3.93 3.93 8.67 90 90 90", + "crystal_text_llm": "3.9 3.9 8.7\n90 90 90\nZr\n0.00 0.50 0.74\nZr\n0.50 0.00 0.26\nCu\n0.00 0.00 0.00\nSb\n0.50 0.50 0.00\nSb\n0.00 0.50 0.38\nSb\n0.50 0.00 0.62", + "slices": "Zr Zr Cu Sb Sb Sb 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 3 - o + 0 3 o o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 2 o o o 1 2 + o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P6_3/mmc\nCu (2a) [As][Cu]12[As][Cu]342([As]1)[As][Cu]4([As]3)[As]\nAs (2c) [Cu][Cu][As]1[Cu][Cu]1.[Cu][Cu]", + "composition": "As2Cu2", + "cif_symmetrized": "data_CuAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CuAs\n_chemical_formula_sum 'Cu2 As2'\n_cell_volume 64.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAs\n_chemical_formula_sum 'Cu2 As2'\n_cell_volume 64.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n As As2 1 0.67 0.33 0.75 1.0\n As As3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Cu\nCu 1 2.5\nAs 1 2.6 2 119\nAs 1 2.6 2 61 3 60", + "mbid": "mb-log-kvrh-09713", + "atom_sequences": "Cu Cu As As", + "atom_sequences_plusplus": "Cu Cu As As 3.88 3.88 4.97 90 90 120", + "crystal_text_llm": "3.9 3.9 5.0\n90 90 119\nCu\n0.00 0.00 0.50\nCu\n0.00 0.00 0.00\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25", + "slices": "Cu Cu As As 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "P6_3mc\nO (2a) O1[Ti]2[Ti]1[Ti]2.[Li][Li].[Li]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (2b) [Li][Ti]1[Ti@]2([Ti@@]1(O2)[Li])[Li]\nTi (2b) [O][Ti]([O])([O])([O])([O])[O]", + "composition": "Li2O4Ti2", + "cif_symmetrized": "data_LiTiO2\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 10.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural LiTiO2\n_chemical_formula_sum 'Li2 Ti2 O4'\n_cell_volume 74.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.24 1.0\n Ti Ti1 2 0.33 0.67 0.5 1.0\n O O2 2 0.0 0.0 0.12 1.0\n O O3 2 0.33 0.67 0.88 1.0\n", + "cif_p1": "data_LiTiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 10.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiO2\n_chemical_formula_sum 'Li2 Ti2 O4'\n_cell_volume 74.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.24 1.0\n Li Li1 1 0.67 0.33 0.74 1.0\n Ti Ti2 1 0.33 0.67 0.5 1.0\n Ti Ti3 1 0.67 0.33 1.0 1.0\n O O4 1 0.33 0.67 0.88 1.0\n O O5 1 1.0 1.0 0.12 1.0\n O O6 1 0.0 1.0 0.62 1.0\n O O7 1 0.67 0.33 0.38 1.0\n", + "zmatrix": "Li\nLi 1 5.4\nTi 1 2.7 2 18\nTi 2 2.7 3 146 1 -180\nO 4 2.1 2 54 3 0\nO 1 2.1 3 127 2 -60\nO 3 2.1 5 54 2 -180\nO 3 2.1 1 55 6 -60", + "mbid": "mb-log-kvrh-09714", + "atom_sequences": "Li Li Ti Ti O O O O", + "atom_sequences_plusplus": "Li Li Ti Ti O O O O 2.9 2.9 10.25 90 90 120", + "crystal_text_llm": "2.9 2.9 10.3\n90 89 120\nLi\n0.33 0.67 0.24\nLi\n0.67 0.33 0.74\nTi\n0.33 0.67 0.50\nTi\n0.67 0.33 1.00\nO\n0.33 0.67 0.88\nO\n1.00 1.00 0.12\nO\n0.00 1.00 0.62\nO\n0.67 0.33 0.38", + "slices": "Li Li Ti Ti O O O O 0 7 - o o 0 7 o o o 0 7 o + o 0 5 - o o 0 5 - - o 0 5 o o o 1 6 o - o 1 6 + - o 1 6 + o o 1 4 o o o 1 4 o - o 1 4 + o o 2 7 - o o 2 7 o + o 2 7 o o o 2 6 o o o 2 6 o - o 2 6 + o o 3 5 - - + 3 5 o o + 3 5 o - + 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Pm-3m\nW (1a) [O][W]([O])([O])([O])([O])[O]\nNa (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nO (3d) [W]O[W]", + "composition": "NaO3W", + "cif_symmetrized": "data_NaWO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NaWO3\n_chemical_formula_sum 'Na1 W1 O3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n W W1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NaWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaWO3\n_chemical_formula_sum 'Na1 W1 O3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n W W1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Na\nW 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-09715", + "atom_sequences": "Na W O O O", + "atom_sequences_plusplus": "Na W O O O 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nNa\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Na W O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P-3m1\nO (1a) O1[Ti]2[Ti]1[Ti]1[Ti]3[Ti]2[Ti]13\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nTi (2d) [O][Ti]([O])([O])([O])([O])[O]\nO (2d) [Ti]O[Ti].[Na][Na].[Na].[Ti]", + "composition": "NaO3Ti2", + "cif_symmetrized": "data_NaTi2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NaTi2O3\n_chemical_formula_sum 'Na1 Ti2 O3'\n_cell_volume 63.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.5 1.0\n Ti Ti1 2 0.33 0.67 0.15 1.0\n O O2 2 0.33 0.67 0.71 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NaTi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTi2O3\n_chemical_formula_sum 'Na1 Ti2 O3'\n_cell_volume 63.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 1.0 0.0 0.5 1.0\n Ti Ti1 1 0.33 0.67 0.15 1.0\n Ti Ti2 1 0.67 0.33 0.85 1.0\n O O3 1 0.33 0.67 0.71 1.0\n O O4 1 1.0 0.0 0.0 1.0\n O O5 1 0.67 0.33 0.29 1.0\n", + "zmatrix": "Na\nTi 1 4.5\nTi 1 3.3 2 95\nO 3 2.1 1 90 2 0\nO 2 3.7 1 56 4 -180\nO 2 2.1 1 5 5 0", + "mbid": "mb-log-kvrh-09723", + "atom_sequences": "Na Ti Ti O O O", + "atom_sequences_plusplus": "Na Ti Ti O O O 3.06 3.06 7.8 90 90 120", + "crystal_text_llm": "3.1 3.1 7.8\n89 90 120\nNa\n1.00 0.00 0.50\nTi\n0.33 0.67 0.15\nTi\n0.67 0.33 0.85\nO\n0.33 0.67 0.71\nO\n1.00 0.00 0.00\nO\n0.67 0.33 0.29", + "slices": "Na Ti Ti O O O 0 3 o - o 0 3 + - o 0 3 + o o 0 5 o o o 0 5 o - o 0 5 + o o 1 4 - o o 1 4 - + o 1 4 o + o 1 5 - o o 1 5 o o o 1 5 o + o 2 3 o - o 2 3 o o o 2 3 + o o 2 4 - o + 2 4 o + + 2 4 o o + " + }, + { + "local_env": "R-3m\nIn (2c) [P][In]([P])[P].[P].[P].[P]\nP (6h) [P]P([In])[P].[In]", + "composition": "In2P6", + "cif_symmetrized": "data_InP3\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural InP3\n_chemical_formula_sum 'In6 P18'\n_cell_volume 497.94\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 6 0.0 0.0 0.27 1.0\n P P1 18 0.04 0.52 0.72 1.0\n", + "cif_p1": "data_InP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 86.14\n_cell_angle_beta 86.14\n_cell_angle_gamma 86.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP3\n_chemical_formula_sum 'In2 P6'\n_cell_volume 165.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In6 1 0.27 0.27 0.27 1.0\n In In7 1 0.73 0.73 0.73 1.0\n P P0 1 0.8 0.24 0.8 1.0\n P P1 1 0.8 0.8 0.24 1.0\n P P2 1 0.24 0.8 0.8 1.0\n P P3 1 0.76 0.2 0.2 1.0\n P P4 1 0.2 0.76 0.2 1.0\n P P5 1 0.2 0.2 0.76 1.0\n", + "zmatrix": "In\nIn 1 4.6\nP 2 2.7 1 65\nP 2 2.7 3 103 1 -53\nP 2 2.7 3 103 4 107\nP 1 2.7 3 52 4 64\nP 1 2.7 5 52 4 -64\nP 1 2.7 3 52 5 -64", + "mbid": "mb-log-kvrh-09726", + "atom_sequences": "In In P P P P P P", + "atom_sequences_plusplus": "In In P P P P P P 5.51 5.51 5.51 86 86 86", + "crystal_text_llm": "5.5 5.5 5.5\n86 86 86\nIn\n0.27 0.27 0.27\nIn\n0.73 0.73 0.73\nP\n0.80 0.24 0.80\nP\n0.80 0.80 0.24\nP\n0.24 0.80 0.80\nP\n0.76 0.20 0.20\nP\n0.20 0.76 0.20\nP\n0.20 0.20 0.76", + "slices": "In In P P P P P P 0 7 o o - 0 7 o o o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 5 o o + 2 7 + o o 3 5 o + o 3 6 + o o 4 6 o o + 4 7 o + o " + }, + { + "local_env": "P6/mmm\nEr (1a) [Er@@]123[Pt]4567[Pt@]89[Pt]%10%11%121[Pt@]14[Pt@]45[Pt]5%13%147[Pt]7%15%163[Pt@@]3([Pt]%17%18%192[Pt]2%20%12([Pt@@]%101[Pt@@]3%19%20)[Pt@]9%11[Pt@@]%182[Pt@]7%17[Pt@]%13%15[Pt@]685)[Pt@@]4%14%16\nPt (2c) [Pt]123[Er]4567[Pt]89%102[Er]2%11%121[Pt]1%1334[Pt]34%146[Pt]65[Pt]5%1578[Pt]789%12[Pt]92[Pt]%1113([Pt]%10%13457)[Er]%146%1589\nPt (3g) [Pt]12345[Pt]6789[Pt]%10%113[Er@]32[Pt]2%12%13%14[Er@]%151[Pt]146[Er@@]48[Pt]6%12%151[Pt]1572[Pt]2%113%13[Er@]9%10[Pt]%144612", + "composition": "ErPt5", + "cif_symmetrized": "data_ErPt5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ErPt5\n_chemical_formula_sum 'Er1 Pt5'\n_cell_volume 110.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ErPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 5.34\n_cell_length_c 5.34\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErPt5\n_chemical_formula_sum 'Er1 Pt5'\n_cell_volume 110.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n Pt Pt4 1 0.0 0.67 0.33 1.0\n Pt Pt5 1 0.0 0.33 0.67 1.0\n", + "zmatrix": "Er\nPt 1 3.5\nPt 2 2.7 1 67\nPt 2 2.7 1 67 3 139\nPt 4 2.7 2 61 1 65\nPt 3 2.7 2 61 1 -65", + "mbid": "mb-log-kvrh-09731", + "atom_sequences": "Er Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Er Pt Pt Pt Pt Pt 4.48 5.34 5.34 120 90 90", + "crystal_text_llm": "4.5 5.3 5.3\n120 90 90\nEr\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.67 0.33\nPt\n0.00 0.33 0.67", + "slices": "Er Pt Pt Pt Pt Pt 0 1 - - - 0 1 - o o 0 1 o - - 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o o 0 5 o - - 0 5 o o - 0 5 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o + 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o 4 5 o o - 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nTe (1a) [Te]1[Pd]234[Pd]561[Pd@]14[Pd@@]47[Pd@]83[Pd@@]32[Pd@]25[Pd@]56[Pd@]17[Pd@]15[Pd@@]32[Pd@@]481\nPd (1b) [Te]1[Pd@]23[Pd@@]41[Pd]1563[Pd@@]37[Pd@]1([Te][Pd]2[Pd]4[Te]7)[Pd@@]15[Pd@@]63[Te]1\nPd (2d) [Pd]1[Pd]2[Te][Pd@@]31[Te][Pd]1[Pd]3[Pd]345[Pd]2[Pd@]([Te]3)([Te]4)[Pd]15", + "composition": "Pd3Te", + "cif_symmetrized": "data_TePd3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TePd3\n_chemical_formula_sum 'Te2 Pd6'\n_cell_volume 137.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.25 1.0\n Pd Pd2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TePd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 4.89\n_cell_angle_alpha 128.84\n_cell_angle_beta 128.84\n_cell_angle_gamma 75.26\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePd3\n_chemical_formula_sum 'Te1 Pd3'\n_cell_volume 68.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.75 0.25 0.5 1.0\n Pd Pd2 1 0.25 0.75 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Te\nPd 1 2.9\nPd 1 2.9 2 63\nPd 2 2.9 3 59 1 105", + "mbid": "mb-log-kvrh-09735", + "atom_sequences": "Te Pd Pd Pd", + "atom_sequences_plusplus": "Te Pd Pd Pd 4.89 4.89 4.89 128 128 75", + "crystal_text_llm": "4.9 4.9 4.9\n128 128 75\nTe\n0.00 0.00 0.00\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50\nPd\n0.50 0.50 0.00", + "slices": "Te Pd Pd Pd 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P6_3/mmc\nNd (2d) [Ac]1234[Ac]567[Ac]891[Nd]1%1045[Ac]45%11[Ac@@]%122[Ac@@]34[Ac@]27[Ac@]36[Ac@]48[Ac@]9%12[Ac]154[Ac]%10%1123\nAc (6h) [Nd@@]123[Ac@]45[Ac@@]61[Ac@@]17[Ac@@]85[Ac]59%10[Ac]%1134[Ac]34%125[Ac]5%132[Nd]613[Ac]%12%13([Nd]9%1145)[Nd@]78%10", + "composition": "Ac6Nd2", + "cif_symmetrized": "data_Ac3Nd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ac3Nd\n_chemical_formula_sum 'Ac6 Nd2'\n_cell_volume 341.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 6 0.17 0.34 0.25 1.0\n Nd Nd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ac3Nd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac3Nd\n_chemical_formula_sum 'Ac6 Nd2'\n_cell_volume 341.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.83 0.17 0.75 1.0\n Ac Ac1 1 0.34 0.17 0.75 1.0\n Ac Ac2 1 0.83 0.66 0.75 1.0\n Ac Ac3 1 0.17 0.83 0.25 1.0\n Ac Ac4 1 0.66 0.83 0.25 1.0\n Ac Ac5 1 0.17 0.34 0.25 1.0\n Nd Nd6 1 0.67 0.33 0.25 1.0\n Nd Nd7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Ac\nAc 1 3.9\nAc 1 3.9 2 60\nAc 2 6.8 3 73 1 -151\nAc 4 3.9 3 30 2 -122\nAc 5 3.9 4 60 2 35\nNd 3 3.9 1 60 2 -70\nNd 6 3.9 4 60 5 70", + "mbid": "mb-log-kvrh-09738", + "atom_sequences": "Ac Ac Ac Ac Ac Ac Nd Nd", + "atom_sequences_plusplus": "Ac Ac Ac Ac Ac Ac Nd Nd 7.89 7.89 6.35 90 90 120", + "crystal_text_llm": "7.9 7.9 6.4\n90 90 119\nAc\n0.83 0.17 0.75\nAc\n0.34 0.17 0.75\nAc\n0.83 0.66 0.75\nAc\n0.17 0.83 0.25\nAc\n0.66 0.83 0.25\nAc\n0.17 0.34 0.25\nNd\n0.67 0.33 0.25\nNd\n0.33 0.67 0.75", + "slices": "Ac Ac Ac Ac Ac Ac Nd Nd 0 4 o - o 0 4 o - + 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 5 + o o 0 5 + o + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 3 o - o 1 3 o - + 1 6 o o o 1 6 o o + 2 6 o o o 2 6 o o + 2 4 o o o 2 4 o o + 2 7 o o o 2 7 + o o 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P4/mmm\nS (1a) [Cu]12[Cu]3[Cu@@]45[Cu@]62[Cu@@]27[Cu@]81[Cu@@]13S4628[Cu@@]571\nCs (1b) [Cs]S[Cs].[Cs]S[Cs].[S][Cs].[S].[S].[S].[S].[S]\nS (2h) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (4i) [Cu]1[S@@]2[Cu]3[Cu]4562[S@@]21[Cu][S@@]35[Cu][S@@]6[Cu]42", + "composition": "CsCu4S3", + "cif_symmetrized": "data_CsCu4S3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CsCu4S3\n_chemical_formula_sum 'Cs1 Cu4 S3'\n_cell_volume 152.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.5 0.15 1.0\n S S2 2 0.5 0.5 0.27 1.0\n S S3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CsCu4S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCu4S3\n_chemical_formula_sum 'Cs1 Cu4 S3'\n_cell_volume 152.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.0 0.0 0.5 1.0\n Cu Cu3 1 0.5 0.0 0.15 1.0\n Cu Cu4 1 0.5 0.0 0.85 1.0\n Cu Cu5 1 0.0 0.5 0.85 1.0\n Cu Cu6 1 0.0 0.5 0.15 1.0\n S S0 1 0.5 0.5 0.73 1.0\n S S1 1 0.5 0.5 0.27 1.0\n S S2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCu 1 3.9\nCu 1 3.9 2 119\nCu 3 2.8 1 69 2 131\nCu 2 2.8 1 69 4 -82\nS 3 2.3 4 53 1 72\nS 2 2.3 5 53 1 -72\nS 2 2.5 5 55 7 -174", + "mbid": "mb-log-kvrh-09741", + "atom_sequences": "Cs Cu Cu Cu Cu S S S", + "atom_sequences_plusplus": "Cs Cu Cu Cu Cu S S S 3.97 3.97 9.69 90 90 90", + "crystal_text_llm": "4.0 4.0 9.7\n90 90 90\nCs\n0.00 0.00 0.50\nCu\n0.50 0.00 0.15\nCu\n0.50 0.00 0.85\nCu\n0.00 0.50 0.85\nCu\n0.00 0.50 0.15\nS\n0.50 0.50 0.73\nS\n0.50 0.50 0.27\nS\n0.00 0.00 0.00", + "slices": "Cs Cu Cu Cu Cu S S S 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 1 - o o 0 1 o o o 0 2 - o o 0 2 o o o 0 0 + o o 0 0 o + o 0 4 o - o 0 4 o o o 0 3 o - o 0 3 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 7 o o o 1 7 + o o 1 6 o - o 1 6 o o o 1 2 o o - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 7 o o + 2 7 + o + 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 7 o o + 3 7 o + + 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o + o " + }, + { + "local_env": "P6_322\nC (2c) [Fe][Fe]C1([Fe][Fe])[Fe][Fe]1\nFe (6g) [C][Fe]123([C])[Fe][Fe]3[Fe]2[Fe]1", + "composition": "C2Fe6", + "cif_symmetrized": "data_Fe3C\n_symmetry_space_group_name_H-M P6_322\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 182\n_chemical_formula_structural Fe3C\n_chemical_formula_sum 'Fe6 C2'\n_cell_volume 81.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 '-y, -x, -z+1/2'\n 8 '-x, -x+y, -z'\n 9 '-x+y, y, -z+1/2'\n 10 'y, x, -z'\n 11 'x, x-y, -z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.32 0.0 1.0\n C C1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3C\n_chemical_formula_sum 'Fe6 C2'\n_cell_volume 81.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.0 0.68 0.5 1.0\n Fe Fe3 1 0.0 0.32 0.0 1.0\n Fe Fe4 1 0.68 0.68 0.0 1.0\n Fe Fe5 1 0.68 0.0 0.5 1.0\n Fe Fe6 1 0.32 0.32 0.5 1.0\n Fe Fe7 1 0.32 0.0 0.0 1.0\n C C0 1 0.67 0.33 0.75 1.0\n C C1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nFe 2 2.7 1 89\nFe 3 3.8 2 89 1 93\nFe 2 2.6 3 61 1 -58\nFe 2 2.6 5 60 4 2\nC 4 1.9 5 44 3 106\nC 1 1.9 3 1 5 -42", + "mbid": "mb-log-kvrh-09744", + "atom_sequences": "Fe Fe Fe Fe Fe Fe C C", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe C C 4.66 4.66 4.32 90 90 120", + "crystal_text_llm": "4.7 4.7 4.3\n90 90 119\nFe\n0.00 0.68 0.50\nFe\n0.00 0.32 0.00\nFe\n0.68 0.68 0.00\nFe\n0.68 0.00 0.50\nFe\n0.32 0.32 0.50\nFe\n0.32 0.00 0.00\nC\n0.67 0.33 0.75\nC\n0.33 0.67 0.25", + "slices": "Fe Fe Fe Fe Fe Fe C C 0 6 - o o 0 7 o o o 1 6 - o - 1 7 o o o 2 7 o o o 2 6 o o - 3 7 o - o 3 6 o o o 4 7 o o o 4 6 o o o 5 7 o - o 5 6 o o - " + }, + { + "local_env": "R3m\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) [Li][Li].[Li]F\nF (3b) F[V](F)F.[Li].[Li]\nF (3b) F[V].[Li]\nLi (3b) [Li]F.[F].[F].[F]", + "composition": "F7Li3V", + "cif_symmetrized": "data_Li3VF7\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 6.13\n_cell_length_b 6.13\n_cell_length_c 13.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural Li3VF7\n_chemical_formula_sum 'Li9 V3 F21'\n_cell_volume 449.95\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 9 0.01 0.5 0.88 1.0\n V V1 3 0.0 0.0 0.0 1.0\n F F2 9 0.04 0.52 0.74 1.0\n F F3 9 0.18 0.37 0.59 1.0\n F F4 3 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Li3VF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 6.13\n_cell_length_c 5.81\n_cell_angle_alpha 58.12\n_cell_angle_beta 63.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3VF7\n_chemical_formula_sum 'Li3 V1 F7'\n_cell_volume 149.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.38 0.11 0.27 1.0\n Li Li1 1 0.38 0.62 0.27 1.0\n Li Li2 1 0.89 0.62 0.75 1.0\n V V3 1 0.0 1.0 0.0 1.0\n F F4 1 0.22 0.22 0.0 1.0\n F F5 1 0.22 0.78 0.0 1.0\n F F6 1 0.22 0.23 0.54 1.0\n F F7 1 0.25 0.75 0.49 1.0\n F F8 1 0.77 0.23 0.99 1.0\n F F9 1 0.77 0.78 0.99 1.0\n F F10 1 0.78 0.78 0.44 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nLi 2 4.9 1 108\nV 2 3.4 1 116 3 -175\nF 1 2.0 2 94 4 14\nF 4 1.8 2 27 5 -27\nF 2 2.0 1 37 6 116\nF 2 1.8 6 100 7 -115\nF 3 2.0 7 64 8 150\nF 3 2.0 9 118 8 98\nF 3 2.0 8 29 9 121", + "mbid": "mb-log-kvrh-09758", + "atom_sequences": "Li Li Li V F F F F F F F", + "atom_sequences_plusplus": "Li Li Li V F F F F F F F 5.81 6.13 5.81 58 63 90", + "crystal_text_llm": "5.8 6.1 5.8\n58 63 90\nLi\n0.38 0.11 0.27\nLi\n0.38 0.62 0.27\nLi\n0.89 0.62 0.75\nV\n0.00 1.00 0.00\nF\n0.22 0.22 0.00\nF\n0.22 0.78 0.00\nF\n0.22 0.23 0.54\nF\n0.25 0.75 0.49\nF\n0.77 0.23 0.99\nF\n0.77 0.78 0.99\nF\n0.78 0.78 0.44", + "slices": "Li Li Li V F F F F F F F 0 7 o - o 0 4 o o o 0 6 o o o 0 8 o o - 1 6 o o o 1 5 o o o 1 7 o o o 1 9 o o - 2 10 o o o 2 9 o o o 2 8 o o o 2 7 + o o 3 9 - o - 3 10 - o o 3 8 - + - 3 5 o o o 3 6 o + - 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nSc (2a) [O][Sc]([O])([O])([O])([O])[O]\nH (2c) [O].[OH]\nO (4f) [OH]", + "composition": "H2O4Sc2", + "cif_symmetrized": "data_ScHO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 9.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScHO2\n_chemical_formula_sum 'Sc2 H2 O4'\n_cell_volume 82.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.12 1.0\n", + "cif_p1": "data_ScHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 9.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHO2\n_chemical_formula_sum 'Sc2 H2 O4'\n_cell_volume 82.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 1.0 0.0 1.0 1.0\n Sc Sc1 1 0.0 0.0 0.5 1.0\n H H2 1 0.33 0.67 0.25 1.0\n H H3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.12 1.0\n O O5 1 0.33 0.67 0.38 1.0\n O O6 1 0.67 0.33 0.62 1.0\n O O7 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Sc\nSc 1 5.6\nH 2 2.9 1 129\nH 2 2.9 1 19 3 -35\nO 3 1.2 2 141 4 143\nO 3 1.2 2 39 5 180\nO 4 1.2 2 39 6 -49\nO 4 1.2 1 39 7 180", + "mbid": "mb-log-kvrh-09760", + "atom_sequences": "Sc Sc H H O O O O", + "atom_sequences_plusplus": "Sc Sc H H O O O O 3.23 3.23 9.06 90 90 120", + "crystal_text_llm": "3.2 3.2 9.1\n90 89 120\nSc\n1.00 0.00 1.00\nSc\n0.00 0.00 0.50\nH\n0.33 0.67 0.25\nH\n0.67 0.33 0.75\nO\n0.33 0.67 0.12\nO\n0.33 0.67 0.38\nO\n0.67 0.33 0.62\nO\n0.67 0.33 0.88", + "slices": "Sc Sc H H O O O O 0 4 o - + 0 4 + - + 0 4 + o + 0 7 o o o 0 7 o - o 0 7 + o o 1 5 - - o 1 5 o o o 1 5 o - o 1 6 - o o 1 6 - - o 1 6 o o o 2 4 o o o 2 5 o o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "Pmn2_1\nO (2a) [Fe]O[Fe].[Fe]\nFe (2a) [O][Fe](F)(F)(F)([O])[O]\nF (2a) [O][Fe](F)(F)[O].[O][Fe](F)F.[O][Fe]F", + "composition": "F2Fe2O2", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.09\n_cell_length_b 4.72\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe2 O2 F2'\n_cell_volume 69.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.71 0.0 1.0\n O O1 2 0.0 0.44 0.69 1.0\n F F2 2 0.0 0.05 0.3 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.72\n_cell_length_c 3.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe2 O2 F2'\n_cell_volume 69.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 1.0 0.04 0.0 1.0\n Fe Fe1 1 0.5 0.46 0.5 1.0\n O O2 1 0.31 0.31 0.0 1.0\n O O3 1 0.81 0.19 0.5 1.0\n F F4 1 0.2 0.8 0.5 1.0\n F F5 1 0.7 0.7 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 3.5\nO 2 1.9 1 75\nO 1 1.9 2 27 3 -142\nF 2 2.1 3 89 4 173\nF 2 2.1 3 80 4 88", + "mbid": "mb-log-kvrh-09767", + "atom_sequences": "Fe Fe O O F F", + "atom_sequences_plusplus": "Fe Fe O O F F 4.76 4.72 3.09 90 90 90", + "crystal_text_llm": "4.8 4.7 3.1\n90 90 89\nFe\n1.00 0.04 0.00\nFe\n0.50 0.46 0.50\nO\n0.31 0.31 0.00\nO\n0.81 0.19 0.50\nF\n0.20 0.80 0.50\nF\n0.70 0.70 0.00", + "slices": "Fe Fe O O F F 0 5 o - o 0 3 o o - 0 3 o o o 0 4 + - - 0 4 + - o 0 2 + o o 1 2 o o o 1 2 o o + 1 4 o o o 1 3 o o o 1 5 o o o 1 5 o o + " + }, + { + "local_env": "I4/mmm\nCe (1a) [C][C][Ce](=[C])([C][C])[C].[C]#[C].[C]#[C]\nC (2e) [C]#[C]", + "composition": "C2Ce", + "cif_symmetrized": "data_CeC2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CeC2\n_chemical_formula_sum 'Ce2 C4'\n_cell_volume 89.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n C C1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_CeC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 4.13\n_cell_angle_alpha 117.15\n_cell_angle_beta 117.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeC2\n_chemical_formula_sum 'Ce1 C2'\n_cell_volume 44.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce2 1 0.0 0.0 0.0 1.0\n C C0 1 0.6 0.6 0.21 1.0\n C C1 1 0.4 0.4 0.79 1.0\n", + "zmatrix": "Ce\nC 1 2.7\nC 1 2.5 2 76", + "mbid": "mb-log-kvrh-09773", + "atom_sequences": "Ce C C", + "atom_sequences_plusplus": "Ce C C 3.77 3.77 4.13 117 117 90", + "crystal_text_llm": "3.8 3.8 4.1\n117 117 90\nCe\n0.00 0.00 0.00\nC\n0.60 0.60 0.21\nC\n0.40 0.40 0.79", + "slices": "Ce C C 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "Cm\nO (1a) [Mn]O[Mn].[V][V]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])[O]\nO (1a) [O][V]O[V][O].[V]\nO (1a) [V]O[Mn]\nO (1a) [V]O[Mn].[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V].[V]\nO (1a) [V]O[V].[V][Mn]\nO (1a) [V][V]O[Mn]", + "composition": "MnO8V3", + "cif_symmetrized": "data_MnV3O8\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 12.03\n_cell_length_b 3.81\n_cell_length_c 6.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural MnV3O8\n_chemical_formula_sum 'Mn2 V6 O16'\n_cell_volume 291.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.21 0.5 0.31 1.0\n V V1 2 0.1 0.5 0.72 1.0\n V V2 2 0.3 0.0 0.72 1.0\n V V3 2 0.4 0.0 0.3 1.0\n O O4 2 0.05 0.5 0.36 1.0\n O O5 2 0.13 0.5 0.98 1.0\n O O6 2 0.13 0.0 0.69 1.0\n O O7 2 0.24 0.0 0.36 1.0\n O O8 2 0.26 0.5 0.66 1.0\n O O9 2 0.36 0.0 0.99 1.0\n O O10 2 0.36 0.5 0.29 1.0\n O O11 2 0.45 0.0 0.63 1.0\n", + "cif_p1": "data_MnV3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31\n_cell_length_b 6.31\n_cell_length_c 6.64\n_cell_angle_alpha 74.1\n_cell_angle_beta 105.9\n_cell_angle_gamma 144.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV3O8\n_chemical_formula_sum 'Mn1 V3 O8'\n_cell_volume 145.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.71 0.29 0.31 1.0\n V V1 1 0.4 0.6 0.3 1.0\n V V2 1 0.6 0.4 0.72 1.0\n V V3 1 0.3 0.7 0.72 1.0\n O O4 1 0.13 0.87 0.69 1.0\n O O5 1 0.24 0.76 0.36 1.0\n O O6 1 0.36 0.64 0.99 1.0\n O O7 1 0.45 0.55 0.63 1.0\n O O8 1 0.55 0.45 0.36 1.0\n O O9 1 0.63 0.37 0.98 1.0\n O O10 1 0.76 0.24 0.66 1.0\n O O11 1 0.86 0.14 0.29 1.0\n", + "zmatrix": "Mn\nV 1 3.7\nV 2 3.1 1 58\nV 2 3.4 3 68 1 180\nO 4 2.0 2 121 3 -180\nO 2 2.1 4 42 5 0\nO 4 1.7 5 103 3 -180\nO 3 1.8 4 19 2 0\nO 2 1.7 1 11 3 0\nO 3 1.6 8 103 7 0\nO 3 2.0 1 42 9 -180\nO 1 1.9 11 95 9 180", + "mbid": "mb-log-kvrh-09787", + "atom_sequences": "Mn V V V O O O O O O O O", + "atom_sequences_plusplus": "Mn V V V O O O O O O O O 6.31 6.31 6.64 74 105 144", + "crystal_text_llm": "6.3 6.3 6.6\n74 105 144\nMn\n0.71 0.29 0.31\nV\n0.40 0.60 0.30\nV\n0.60 0.40 0.72\nV\n0.30 0.70 0.72\nO\n0.13 0.87 0.69\nO\n0.24 0.76 0.36\nO\n0.36 0.64 0.99\nO\n0.45 0.55 0.63\nO\n0.55 0.45 0.36\nO\n0.63 0.37 0.98\nO\n0.76 0.24 0.66\nO\n0.86 0.14 0.29", + "slices": "Mn V V V O O O O O O O O 0 5 o - o 0 5 + o o 0 9 o o - 0 8 o o o 0 11 o o o 0 10 o o o 1 11 - o o 1 11 o + o 1 6 o o - 1 5 o o o 1 8 o o o 1 7 o o o 2 4 o - o 2 4 + o o 2 7 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 10 o + o 3 4 o o o 3 7 o o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "P-3\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Co]O[Re]", + "composition": "CoO8Re2", + "cif_symmetrized": "data_Co(ReO4)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Co(ReO4)2\n_chemical_formula_sum 'Co1 Re2 O8'\n_cell_volume 192.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Re Re1 2 0.33 0.67 0.26 1.0\n O O2 6 0.17 0.34 0.18 1.0\n O O3 2 0.33 0.67 0.52 1.0\n", + "cif_p1": "data_Co(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co(ReO4)2\n_chemical_formula_sum 'Co1 Re2 O8'\n_cell_volume 192.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co8 1 0.0 0.0 0.0 1.0\n Re Re9 1 0.33 0.67 0.26 1.0\n Re Re10 1 0.67 0.33 0.74 1.0\n O O0 1 0.67 0.33 0.48 1.0\n O O1 1 0.33 0.67 0.52 1.0\n O O2 1 0.83 0.16 0.82 1.0\n O O3 1 0.16 0.34 0.18 1.0\n O O4 1 0.66 0.83 0.18 1.0\n O O5 1 0.17 0.84 0.18 1.0\n O O6 1 0.84 0.66 0.82 1.0\n O O7 1 0.34 0.17 0.82 1.0\n", + "zmatrix": "Co\nRe 1 3.8\nRe 2 4.6 1 90\nO 3 1.7 2 47 1 50\nO 2 1.7 4 67 3 0\nO 3 1.8 4 110 5 179\nO 2 1.8 1 8 5 -8\nO 2 1.8 5 110 7 -120\nO 2 1.8 5 110 8 -120\nO 3 1.8 4 110 6 120\nO 3 1.8 4 110 6 -120", + "mbid": "mb-log-kvrh-09800", + "atom_sequences": "Co Re Re O O O O O O O O", + "atom_sequences_plusplus": "Co Re Re O O O O O O O O 5.77 5.77 6.68 90 90 120", + "crystal_text_llm": "5.8 5.8 6.7\n90 90 119\nCo\n0.00 0.00 0.00\nRe\n0.33 0.67 0.26\nRe\n0.67 0.33 0.74\nO\n0.67 0.33 0.48\nO\n0.33 0.67 0.52\nO\n0.83 0.16 0.82\nO\n0.16 0.34 0.18\nO\n0.66 0.83 0.18\nO\n0.17 0.84 0.18\nO\n0.84 0.66 0.82\nO\n0.34 0.17 0.82", + "slices": "Co Re Re O O O O O O O O 0 7 - - o 0 5 - o - 0 6 o o o 0 9 - - - 0 8 o - o 0 10 o o - 1 6 o o o 1 8 o o o 1 7 o o o 1 4 o o o 2 10 o o o 2 5 o o o 2 3 o o o 2 9 o o o " + }, + { + "local_env": "I4/mmm\nTl (1a) [S].[S].[S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl]\nCo (2d) [Co]1[S@]2[Co]3[Co]4562[S@@]1[Co]4[S@@]6[Co][S@@]35\nS (2e) [Co]12[Co]3S42[Co]1[Co]34", + "composition": "Co2S2Tl", + "cif_symmetrized": "data_Tl(CoS)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 13.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(CoS)2\n_chemical_formula_sum 'Tl2 Co4 S4'\n_cell_volume 182.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n S S2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Tl(CoS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 7.07\n_cell_angle_alpha 105.31\n_cell_angle_beta 105.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CoS)2\n_chemical_formula_sum 'Tl1 Co2 S2'\n_cell_volume 91.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n S S0 1 0.66 0.66 0.32 1.0\n S S1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Tl\nCo 1 3.8\nCo 2 2.6 1 70\nS 3 2.2 2 53 1 70\nS 2 2.2 3 53 4 180", + "mbid": "mb-log-kvrh-09804", + "atom_sequences": "Tl Co Co S S", + "atom_sequences_plusplus": "Tl Co Co S S 3.73 3.73 7.07 105 105 90", + "crystal_text_llm": "3.7 3.7 7.1\n105 105 89\nTl\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nS\n0.66 0.66 0.32\nS\n0.34 0.34 0.68", + "slices": "Tl Co Co S S 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "R3m\nMn (1a) F[Mn](F)(F)(F)(F)F\nF (1a) [Li]F.[Li].[Li]\nF (3b) F[Mn](F)F.[Li].[Li]\nF (3b) F[Mn].[Li]\nLi (3b) [Li]F.[F].[F].[F]", + "composition": "F7Li3Mn", + "cif_symmetrized": "data_Li3MnF7\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 6.12\n_cell_length_b 6.12\n_cell_length_c 13.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural Li3MnF7\n_chemical_formula_sum 'Li9 Mn3 F21'\n_cell_volume 440.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 9 0.01 0.51 0.88 1.0\n Mn Mn1 3 0.0 0.0 1.0 1.0\n F F2 9 0.05 0.52 0.74 1.0\n F F3 9 0.19 0.37 0.58 1.0\n F F4 3 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Li3MnF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 6.12\n_cell_length_c 6.12\n_cell_angle_alpha 120.0\n_cell_angle_beta 122.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3MnF7\n_chemical_formula_sum 'Li3 Mn1 F7'\n_cell_volume 146.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.65 0.38 0.75 1.0\n Li Li1 1 0.65 0.38 0.27 1.0\n Li Li2 1 0.65 0.9 0.27 1.0\n Mn Mn3 1 1.0 1.0 1.0 1.0\n F F4 1 0.22 0.22 0.43 1.0\n F F5 1 0.22 0.22 0.01 1.0\n F F6 1 0.22 0.79 0.01 1.0\n F F7 1 0.76 0.25 0.51 1.0\n F F8 1 0.75 0.77 0.54 1.0\n F F9 1 0.75 0.21 0.98 1.0\n F F10 1 0.75 0.77 0.98 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 2 3.2 1 120\nMn 1 3.4 2 65 3 -30\nF 1 2.0 2 85 4 123\nF 2 2.0 5 50 1 -180\nF 3 2.0 6 65 2 -180\nF 1 1.8 2 34 5 117\nF 4 1.9 2 28 3 9\nF 1 2.0 8 110 5 112\nF 4 1.9 1 28 9 124", + "mbid": "mb-log-kvrh-09813", + "atom_sequences": "Li Li Li Mn F F F F F F F", + "atom_sequences_plusplus": "Li Li Li Mn F F F F F F F 5.74 6.12 6.12 120 122 90", + "crystal_text_llm": "5.7 6.1 6.1\n119 122 90\nLi\n0.65 0.38 0.75\nLi\n0.65 0.38 0.27\nLi\n0.65 0.90 0.27\nMn\n1.00 1.00 1.00\nF\n0.22 0.22 0.43\nF\n0.22 0.22 0.01\nF\n0.22 0.79 0.01\nF\n0.76 0.25 0.51\nF\n0.75 0.77 0.54\nF\n0.75 0.21 0.98\nF\n0.75 0.77 0.98", + "slices": "Li Li Li Mn F F F F F F F 0 4 o o o 0 10 o o o 0 7 o o o 0 9 o o o 1 5 o o o 1 8 o o o 1 9 o o - 1 7 o o o 2 6 o o o 2 7 o + o 2 10 o o - 2 8 o o o 3 8 o o o 3 10 o o o 3 9 o + o 3 6 + o + 3 5 + + + 3 4 + + + " + }, + { + "local_env": "Pnma\nS (4c) [Li]S([Li])([Li])([Li])([Li])[Li].[Li].[Li].[Li]\nLi (4c) [Li][S]([Li])[Li].[Li]S[Li].[Li]S[Li].[Li][S].[Li]\nLi (4c) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li]S[Li].[Li][S].[S]", + "composition": "Li8S4", + "cif_symmetrized": "data_Li2S\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.31\n_cell_length_b 3.81\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Li2S\n_chemical_formula_sum 'Li8 S4'\n_cell_volume 174.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.02 0.75 0.33 1.0\n Li Li1 4 0.14 0.75 0.93 1.0\n S S2 4 0.25 0.25 0.11 1.0\n", + "cif_p1": "data_Li2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 6.31\n_cell_length_c 7.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2S\n_chemical_formula_sum 'Li8 S4'\n_cell_volume 174.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.86 0.93 1.0\n Li Li1 1 0.75 0.14 0.07 1.0\n Li Li2 1 0.25 0.36 0.57 1.0\n Li Li3 1 0.75 0.64 0.43 1.0\n Li Li4 1 0.75 0.02 0.67 1.0\n Li Li5 1 0.25 0.98 0.33 1.0\n Li Li6 1 0.75 0.52 0.83 1.0\n Li Li7 1 0.25 0.48 0.17 1.0\n S S8 1 0.25 0.25 0.89 1.0\n S S9 1 0.75 0.75 0.11 1.0\n S S10 1 0.25 0.75 0.61 1.0\n S S11 1 0.75 0.25 0.39 1.0\n", + "zmatrix": "Li\nLi 1 7.9\nLi 1 4.1 2 20\nLi 3 2.8 2 66 1 0\nLi 3 2.9 4 96 2 66\nLi 4 2.9 3 96 1 -66\nLi 3 2.9 1 46 4 69\nLi 4 2.9 2 46 3 -69\nS 3 2.4 7 58 5 71\nS 4 2.4 8 58 6 -71\nS 4 2.4 1 26 3 60\nS 3 2.4 2 26 4 -60", + "mbid": "mb-log-kvrh-09815", + "atom_sequences": "Li Li Li Li Li Li Li Li S S S S", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li S S S S 3.81 6.31 7.26 90 90 90", + "crystal_text_llm": "3.8 6.3 7.3\n90 90 90\nLi\n0.25 0.86 0.93\nLi\n0.75 0.14 0.07\nLi\n0.25 0.36 0.57\nLi\n0.75 0.64 0.43\nLi\n0.75 0.02 0.67\nLi\n0.25 0.98 0.33\nLi\n0.75 0.52 0.83\nLi\n0.25 0.48 0.17\nS\n0.25 0.25 0.89\nS\n0.75 0.75 0.11\nS\n0.25 0.75 0.61\nS\n0.75 0.25 0.39", + "slices": "Li Li Li Li Li Li Li Li S S S S 0 6 - o o 0 6 o o o 0 9 - o + 0 9 o o + 0 4 - + o 0 4 o + o 0 1 - + + 0 1 o + + 0 10 o o o 0 7 o o + 0 8 o + o 0 5 o o + 1 5 o - o 1 5 + - o 1 8 o o - 1 8 + o - 1 7 o o o 1 7 + o o 1 9 o - o 1 6 o o - 1 11 o o o 1 4 o o - 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 3 - o o 2 3 o o o 2 6 - o o 2 6 o o o 2 5 o - o 2 8 o o o 2 10 o o o 2 7 o o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 10 o o o 3 10 + o o 3 11 o o o 3 9 o o o 3 4 o + o 3 6 o o o 4 10 o - o 4 10 + - o 4 5 o - o 4 5 + - o 4 8 o o o 4 8 + o o 4 11 o o o 5 9 - o o 5 9 o o o 5 11 - + o 5 11 o + o 5 10 o o o 6 7 o o + 6 7 + o + 6 8 o o o 6 8 + o o 6 10 o o o 6 10 + o o 6 9 o o + 7 11 - o o 7 11 o o o 7 9 - o o 7 9 o o o 7 8 o o - " + }, + { + "local_env": "I4/mcm\nTi (2a) [Ti]12345[Ti]6789[Ti]%10%113[Ti]3%12%131[Ti]1%142[Ti]246[Ti]4573[Ti]358%10[Ti]912[Ti]%12%143[Ti]%11%1345\nTi (2b) [Ti]12[Ti]3[Ti]4[Ti]5678[Ti@]92[Ti]6[Ti]2[Ti]6%10%113[Sb]1[Ti]156([Sb]79)[Sb]%10[Ti@@]2%11[Ti]4[Sb]81\nSb (4h) [Sb]12[Ti]3456[Ti]7891[Ti]1%103[Ti@]35[Ti@@]56[Ti]6%112[Ti]475[Ti@@]96[Ti@]81[Ti@]%103%11\nTi (8k) [Sb]12[Ti]3[Ti]456[Ti]783[Sb]4[Ti@@]31[Ti@]1([Ti@@]43[Ti@@]32[Sb]5[Ti@@]643)[Ti@@]28[Sb]7[Ti]12", + "composition": "Sb4Ti12", + "cif_symmetrized": "data_Ti3Sb\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 10.58\n_cell_length_b 10.58\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ti3Sb\n_chemical_formula_sum 'Ti24 Sb8'\n_cell_volume 587.35\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 16 0.08 0.22 0.5 1.0\n Ti Ti1 4 0.0 0.0 0.25 1.0\n Ti Ti2 4 0.0 0.5 0.25 1.0\n Sb Sb3 8 0.16 0.34 0.0 1.0\n", + "cif_p1": "data_Ti3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 7.93\n_cell_length_c 7.93\n_cell_angle_alpha 83.7\n_cell_angle_beta 70.66\n_cell_angle_gamma 70.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Sb\n_chemical_formula_sum 'Ti12 Sb4'\n_cell_volume 293.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.58 0.71 0.14 1.0\n Ti Ti1 1 0.72 0.86 0.71 1.0\n Ti Ti2 1 0.28 0.14 0.29 1.0\n Ti Ti3 1 0.08 0.14 0.71 1.0\n Ti Ti4 1 0.75 0.0 0.0 1.0\n Ti Ti5 1 0.78 0.29 0.14 1.0\n Ti Ti6 1 0.42 0.29 0.86 1.0\n Ti Ti7 1 0.25 0.0 0.0 1.0\n Ti Ti8 1 0.22 0.71 0.86 1.0\n Ti Ti9 1 0.92 0.86 0.29 1.0\n Ti Ti10 1 0.75 0.5 0.5 1.0\n Ti Ti11 1 0.25 0.5 0.5 1.0\n Sb Sb12 1 0.84 0.5 0.83 1.0\n Sb Sb13 1 0.34 0.83 0.5 1.0\n Sb Sb14 1 0.16 0.5 0.17 1.0\n Sb Sb15 1 0.66 0.17 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 5.1\nTi 1 5.1 2 105\nTi 3 3.1 1 103 2 19\nTi 3 2.8 1 84 4 -142\nTi 5 2.8 3 68 1 22\nTi 4 3.1 2 31 3 136\nTi 5 2.6 3 62 6 -144\nTi 2 3.1 7 34 4 64\nTi 1 3.1 2 34 6 -110\nTi 1 3.4 10 63 2 -40\nTi 11 2.6 7 67 4 31\nSb 11 2.8 2 54 7 -40\nSb 12 2.8 11 62 9 60\nSb 12 2.8 3 54 1 40\nSb 11 2.8 12 62 6 -60", + "mbid": "mb-log-kvrh-09819", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb 5.25 7.93 7.93 83 70 70", + "crystal_text_llm": "5.3 7.9 7.9\n83 70 70\nTi\n0.58 0.71 0.14\nTi\n0.72 0.86 0.71\nTi\n0.28 0.14 0.29\nTi\n0.08 0.14 0.71\nTi\n0.75 0.00 0.00\nTi\n0.78 0.29 0.14\nTi\n0.42 0.29 0.86\nTi\n0.25 0.00 0.00\nTi\n0.22 0.71 0.86\nTi\n0.92 0.86 0.29\nTi\n0.75 0.50 0.50\nTi\n0.25 0.50 0.50\nSb\n0.84 0.50 0.83\nSb\n0.34 0.83 0.50\nSb\n0.16 0.50 0.17\nSb\n0.66 0.17 0.50", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb 0 14 o o o 0 14 + o o 0 11 o o o 0 7 o + o 0 8 o o - 0 8 + o - 0 2 o + o 0 13 o o o 0 9 - o o 0 9 o o o 0 5 o o o 0 12 o o - 0 10 o o o 0 4 o + o 0 1 o o - 1 13 o o o 1 13 + o o 1 10 o o o 1 12 o o o 1 8 o o o 1 8 + o o 1 3 o + o 1 3 + + o 1 7 o + + 1 6 o + o 1 11 + o o 1 15 o + o 1 9 o o o 1 4 o + + 2 7 o o o 2 9 - - o 2 9 o - o 2 13 o - o 2 5 - o o 2 5 o o o 2 3 o o o 2 15 - o o 2 15 o o o 2 10 - o o 2 4 o o o 2 14 o o o 2 6 o o - 2 11 o o o 3 8 o - o 3 4 - o + 3 15 - o o 3 15 o o o 3 10 - o o 3 5 - o + 3 12 - o o 3 6 - o o 3 6 o o o 3 13 o - o 3 7 o o + 3 11 o o o 4 7 o o o 4 7 + o o 4 6 o o - 4 8 + - - 4 9 o - o 4 5 o o o 5 15 o o o 5 9 o - o 5 14 o o o 5 14 + o o 5 6 o o - 5 6 + o - 5 11 o o o 5 7 + o o 5 12 o o - 5 10 o o o 6 7 o o + 6 11 o o o 6 12 - o o 6 12 o o o 6 14 o o + 6 8 o o o 6 15 o o o 6 10 o o o 7 8 o - - 7 9 - - o 8 11 o o o 8 12 - o o 8 12 o o o 8 14 o o + 8 9 - o + 8 10 o o o 8 13 o o o 9 13 o o o 9 13 + o o 9 10 o o o 9 15 o + o 9 14 + o o 9 11 + o o 10 15 o o o 10 13 o o o 10 11 o o o 10 11 + o o 10 14 + o o 10 12 o o o 11 14 o o o 11 12 - o o 11 15 o o o 11 13 o o o " + }, + { + "local_env": "Cm\nRh (1a) [Mg]1[Rh@@]23[Mg][Rh]4567[Rh]892[Rh]234[Rh@]31[Rh@@]12[Rh]253[Rh]6[Rh]372[Rh]8[Rh@@]913\nMg (1a) [Mg]1[Rh@@]23[Rh]451[Mg][Rh]167[Rh]2[Rh]1[Rh@@]13[Rh@]5([Rh@@]24[Rh]6[Rh]72)[Mg]1\nRh (1a) [Mg]1[Rh@]23[Rh@@]41[Rh]153[Rh]367[Rh@@]82[Rh@@]29[Rh@@]38[Rh@]38[Rh@@]%104[Rh]163[Rh]572[Rh@@]98%10\nRh (1a) [Mg]1[Rh]234[Rh]5[Rh]671[Rh]1892[Rh]2%103[Rh]341[Rh@@]15[Rh]479[Rh]68([Mg]2)[Rh]%10[Rh@]314\nRh (1a) [Mg]1[Rh]234[Rh]5[Rh]674[Rh]4892[Rh]2%101[Mg][Rh]134[Rh]368[Rh]479[Rh@]2([Rh@]5%104)[Rh]13\nRh (1a) [Rh]1[Rh]2[Rh@@]31[Rh@]14[Mg][Rh]5673[Mg][Rh@@]32[Rh]2[Rh]53([Rh@]46[Rh]12)[Mg]7", + "composition": "MgRh5", + "cif_symmetrized": "data_MgRh5\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 9.92\n_cell_length_b 2.77\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural MgRh5\n_chemical_formula_sum 'Mg2 Rh10'\n_cell_volume 175.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.39 0.0 0.28 1.0\n Rh Rh1 2 0.0 0.0 1.0 1.0\n Rh Rh2 2 0.06 0.0 0.61 1.0\n Rh Rh3 2 0.16 0.5 0.33 1.0\n Rh Rh4 2 0.22 0.5 0.95 1.0\n Rh Rh5 2 0.33 0.0 0.67 1.0\n", + "cif_p1": "data_MgRh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 5.15\n_cell_length_c 6.59\n_cell_angle_alpha 76.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRh5\n_chemical_formula_sum 'Mg1 Rh5'\n_cell_volume 87.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.39 0.77 0.72 1.0\n Rh Rh1 1 0.0 0.01 0.0 1.0\n Rh Rh2 1 0.72 0.45 0.05 1.0\n Rh Rh3 1 0.33 0.67 0.33 1.0\n Rh Rh4 1 0.06 0.12 0.39 1.0\n Rh Rh5 1 0.66 0.32 0.67 1.0\n", + "zmatrix": "Mg\nRh 1 6.8\nRh 2 2.7 1 45\nRh 3 2.7 1 17 2 70\nRh 4 2.7 2 37 3 -120\nRh 5 2.7 1 37 4 121", + "mbid": "mb-log-kvrh-09820", + "atom_sequences": "Mg Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Mg Rh Rh Rh Rh Rh 2.77 5.15 6.59 76 90 105", + "crystal_text_llm": "2.8 5.1 6.6\n76 90 105\nMg\n0.39 0.77 0.72\nRh\n0.00 0.01 0.00\nRh\n0.72 0.45 0.05\nRh\n0.33 0.67 0.33\nRh\n0.06 0.12 0.39\nRh\n0.66 0.32 0.67", + "slices": "Mg Rh Rh Rh Rh Rh 0 3 o o o 0 5 - o o 0 5 o o o 0 5 o + o 0 2 - o + 0 2 o o + 0 4 o + o 0 4 + + o 0 1 o + + 0 1 + + + 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 1 + o o 1 4 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 + o o 2 2 + o o 2 5 o o - 3 5 - o o 3 5 o o o 3 4 o + o 3 4 o o o 3 4 + + o 3 3 + o o 4 5 - o o 4 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "P2_1/m\nO (2e) O=S\nS (2e) O=S(=O)=O\nS (2e) O=S=O\nK (2e) [O][K].[O].[O].[O].[O].[O].[O]\nK (2e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4f) O=S\nO (4f) O=S", + "composition": "K4O10S4", + "cif_symmetrized": "data_K2S2O5\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 7.17\n_cell_length_b 6.23\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural K2S2O5\n_chemical_formula_sum 'K4 S4 O10'\n_cell_volume 338.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.22 0.75 0.93 1.0\n K K1 2 0.36 0.25 0.33 1.0\n S S2 2 0.03 0.75 0.32 1.0\n S S3 2 0.3 0.25 0.76 1.0\n O O4 4 0.07 0.55 0.22 1.0\n O O5 4 0.37 0.05 0.68 1.0\n O O6 2 0.36 0.25 0.96 1.0\n", + "cif_p1": "data_K2S2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23\n_cell_length_b 7.17\n_cell_length_c 7.73\n_cell_angle_alpha 101.56\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2S2O5\n_chemical_formula_sum 'K4 S4 O10'\n_cell_volume 338.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K14 1 0.25 0.64 0.67 1.0\n K K15 1 0.75 0.36 0.33 1.0\n K K16 1 0.25 0.22 0.93 1.0\n K K17 1 0.75 0.78 0.07 1.0\n S S10 1 0.25 0.03 0.32 1.0\n S S11 1 0.75 0.97 0.68 1.0\n S S12 1 0.25 0.7 0.24 1.0\n S S13 1 0.75 0.3 0.76 1.0\n O O0 1 0.25 0.64 0.04 1.0\n O O1 1 0.75 0.36 0.96 1.0\n O O2 1 0.55 0.37 0.68 1.0\n O O3 1 0.05 0.63 0.32 1.0\n O O4 1 0.45 0.63 0.32 1.0\n O O5 1 0.95 0.37 0.68 1.0\n O O6 1 0.55 0.93 0.78 1.0\n O O7 1 0.05 0.07 0.22 1.0\n O O8 1 0.95 0.93 0.78 1.0\n O O9 1 0.45 0.07 0.22 1.0\n", + "zmatrix": "K\nK 1 4.4\nK 1 4.0 2 89\nK 2 4.0 1 89 3 180\nS 2 3.9 3 52 1 -101\nS 1 3.9 4 52 2 101\nS 1 3.5 4 33 2 -114\nS 2 3.5 3 33 1 114\nO 7 1.5 4 70 2 -110\nO 8 1.5 3 70 1 110\nO 8 1.5 10 112 1 -14\nO 7 1.5 9 112 1 -64\nO 7 1.5 12 112 9 -127\nO 8 1.5 11 112 10 -127\nO 6 1.5 1 33 13 161\nO 5 1.5 12 58 7 -122\nO 6 1.5 15 110 14 -54\nO 5 1.5 16 110 2 -36", + "mbid": "mb-log-kvrh-09829", + "atom_sequences": "K K K K S S S S O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K S S S S O O O O O O O O O O 6.23 7.17 7.73 101 90 90", + "crystal_text_llm": "6.2 7.2 7.7\n101 90 90\nK\n0.25 0.64 0.67\nK\n0.75 0.36 0.33\nK\n0.25 0.22 0.93\nK\n0.75 0.78 0.07\nS\n0.25 0.03 0.32\nS\n0.75 0.97 0.68\nS\n0.25 0.70 0.24\nS\n0.75 0.30 0.76\nO\n0.25 0.64 0.04\nO\n0.75 0.36 0.96\nO\n0.55 0.37 0.68\nO\n0.05 0.63 0.32\nO\n0.45 0.63 0.32\nO\n0.95 0.37 0.68\nO\n0.55 0.93 0.78\nO\n0.05 0.07 0.22\nO\n0.95 0.93 0.78\nO\n0.45 0.07 0.22", + "slices": "K K K K S S S S O O O O O O O O O O 0 11 o o o 0 13 - o o 0 16 - o o 0 12 o o o 0 8 o o + 0 10 o o o 0 14 o o o 1 17 o o o 1 12 o o o 1 10 o o o 1 15 + o o 1 11 + o o 1 9 o o - 1 13 o o o 2 16 - - o 2 15 o o + 2 13 - o o 2 7 - o o 2 7 o o o 2 9 - o o 2 9 o o o 2 14 o - o 2 17 o o + 2 4 o o + 2 10 o o o 2 8 o o + 3 8 o o o 3 8 + o o 3 12 o o o 3 6 o o o 3 6 + o o 3 14 o o - 3 17 o + o 3 9 o o - 3 11 + o o 3 16 o o - 3 5 o o - 3 15 + + o 4 15 o o o 4 17 o o o 5 14 o o o 5 16 o o o 6 11 o o o 6 8 o o o 6 12 o o o 7 10 o o o 7 13 o o o 7 9 o o o " + }, + { + "local_env": "Cmc2_1\nO (2a) O=[W]\nO (2a) O=[W]\nBa (2a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2a) [O][W](O[W]([O])([O])([O])[O])([O])([O])[O]\nO (2a) [O][W](O[W]([O])([O])[O])([O])[O]\nW (2a) [O][W]([O])([O])([O])([O])[O]", + "composition": "Ba2O8W2", + "cif_symmetrized": "data_BaWO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.01\n_cell_length_b 14.99\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BaWO4\n_chemical_formula_sum 'Ba4 W4 O16'\n_cell_volume 364.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.15 0.75 1.0\n W W1 4 0.0 0.41 0.75 1.0\n O O2 8 0.0 0.32 0.53 1.0\n O O3 4 0.0 0.08 0.25 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 6.05\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWO4\n_chemical_formula_sum 'Ba2 W2 O8'\n_cell_volume 182.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.15 0.49 0.3 1.0\n Ba Ba1 1 0.85 0.99 0.7 1.0\n W W2 1 0.41 0.49 0.82 1.0\n W W3 1 0.59 0.99 0.18 1.0\n O O4 1 0.5 0.74 0.0 1.0\n O O5 1 0.68 0.21 0.36 1.0\n O O6 1 0.08 0.99 0.16 1.0\n O O7 1 0.92 0.49 0.84 1.0\n O O8 1 0.68 0.77 0.36 1.0\n O O9 1 0.32 0.27 0.64 1.0\n O O10 1 0.32 0.71 0.64 1.0\n O O11 1 0.5 0.24 1.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nW 2 3.8 1 53\nW 1 3.7 2 53 3 -180\nO 4 2.0 1 64 2 153\nO 1 2.7 5 86 3 -75\nO 4 2.0 5 87 1 -57\nO 3 2.0 2 59 6 67\nO 4 1.9 1 42 5 -117\nO 3 1.9 8 93 1 45\nO 3 1.9 10 90 2 36\nO 3 2.0 10 87 8 -87", + "mbid": "mb-log-kvrh-09830", + "atom_sequences": "Ba Ba W W O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba W W O O O O O O O O 4.01 6.05 7.76 90 104 90", + "crystal_text_llm": "4.0 6.1 7.8\n90 104 90\nBa\n0.15 0.49 0.30\nBa\n0.85 0.99 0.70\nW\n0.41 0.49 0.82\nW\n0.59 0.99 0.18\nO\n0.50 0.74 0.00\nO\n0.68 0.21 0.36\nO\n0.08 0.99 0.16\nO\n0.92 0.49 0.84\nO\n0.68 0.77 0.36\nO\n0.32 0.27 0.64\nO\n0.32 0.71 0.64\nO\n0.50 0.24 1.00", + "slices": "Ba Ba W W O O O O O O O O 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 0 8 - o o 0 8 o o o 0 9 o o o 0 10 o o o 1 8 o o o 1 10 o o o 1 10 + o o 1 5 o + o 1 9 o + o 1 9 + + o 1 7 o o o 1 7 o + o 2 9 o o o 2 7 - o o 2 7 o o o 2 10 o o o 2 11 o o o 2 4 o o + 3 4 o o o 3 6 o o o 3 6 + o o 3 11 o + - 3 8 o o o 3 5 o + o " + }, + { + "local_env": "Pmn2_1\nF (2a) F[Fe](F)(F)F.F[Fe]F.F[Fe]\nF (2a) F[Fe](F)F.F[Fe]F.F[Fe]F\nF (2a) F[Fe](F)F.[Fe].[Fe]\nO (2a) [Fe]O[Fe].[Fe]\nFe (2a) [O][Fe](F)(F)(F)(F)F\nFe (2a) [O][Fe](F)(F)(F)(F)[O]", + "composition": "F6Fe4O2", + "cif_symmetrized": "data_Fe2OF3\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.11\n_cell_length_b 9.69\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Fe2OF3\n_chemical_formula_sum 'Fe4 O2 F6'\n_cell_volume 145.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.13 0.98 1.0\n Fe Fe1 2 0.0 0.64 0.03 1.0\n O O2 2 0.0 0.28 0.69 1.0\n F F3 2 0.0 0.47 0.3 1.0\n F F4 2 0.0 0.77 0.7 1.0\n F F5 2 0.0 0.98 0.29 1.0\n", + "cif_p1": "data_Fe2OF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 9.69\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2OF3\n_chemical_formula_sum 'Fe4 O2 F6'\n_cell_volume 145.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.03 0.99 0.0 1.0\n Fe Fe1 1 0.98 0.5 0.0 1.0\n Fe Fe2 1 0.53 0.26 0.5 1.0\n Fe Fe3 1 0.48 0.75 0.5 1.0\n O O4 1 0.19 0.91 0.5 1.0\n O O5 1 0.69 0.34 0.0 1.0\n F F6 1 0.2 0.39 0.5 1.0\n F F7 1 0.3 0.15 0.0 1.0\n F F8 1 0.29 0.65 0.0 1.0\n F F9 1 0.7 0.86 0.0 1.0\n F F10 1 0.79 0.6 0.5 1.0\n F F11 1 0.8 0.1 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 6.6\nFe 2 3.5 1 92\nFe 1 3.5 2 26 3 63\nO 1 1.9 4 29 2 -177\nO 3 1.9 2 29 4 115\nF 3 2.0 6 94 4 42\nF 3 2.2 6 79 7 83\nF 4 2.1 7 51 5 -74\nF 4 2.1 9 85 5 -90\nF 2 2.1 4 25 9 -141\nF 3 2.1 6 93 8 86", + "mbid": "mb-log-kvrh-09839", + "atom_sequences": "Fe Fe Fe Fe O O F F F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O F F F F F F 4.85 9.69 3.11 90 90 90", + "crystal_text_llm": "4.9 9.7 3.1\n90 90 90\nFe\n0.03 0.99 0.00\nFe\n0.98 0.50 0.00\nFe\n0.53 0.26 0.50\nFe\n0.48 0.75 0.50\nO\n0.19 0.91 0.50\nO\n0.69 0.34 0.00\nF\n0.20 0.39 0.50\nF\n0.30 0.15 0.00\nF\n0.29 0.65 0.00\nF\n0.70 0.86 0.00\nF\n0.79 0.60 0.50\nF\n0.80 0.10 0.50", + "slices": "Fe Fe Fe Fe O O F F F F F F 0 9 - o o 0 11 - + - 0 11 - + o 0 4 o o - 0 4 o o o 0 7 o + o 1 5 o o o 1 10 o o - 1 10 o o o 1 6 + o - 1 6 + o o 1 8 + o o 2 7 o o o 2 7 o o + 2 6 o o o 2 11 o o o 2 5 o o o 2 5 o o + 3 8 o o o 3 8 o o + 3 4 o o o 3 10 o o o 3 9 o o o 3 9 o o + " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Li][Mg][Li].[Mg].[Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Al].[Al]\nLi (1b) [Li][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg][Mg].[Al].[Al]\nAl (1b) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Mg][Mg][Mg].[Al]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Li].[Mg][Mg].[Mg].[Mg].[Al].[Al]\nMg (2e) [Li][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Li][Mg].[Al].[Al]", + "composition": "AlLiMg6", + "cif_symmetrized": "data_LiMg6Al\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.01\n_cell_length_b 6.27\n_cell_length_c 10.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Al\n_chemical_formula_sum 'Li2 Mg12 Al2'\n_cell_volume 344.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.0 0.67 1.0\n Mg Mg1 4 0.0 0.25 0.09 1.0\n Mg Mg2 4 0.5 0.25 0.92 1.0\n Mg Mg3 2 0.0 0.0 0.33 1.0\n Mg Mg4 2 0.0 0.0 0.83 1.0\n Al Al5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_LiMg6Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31\n_cell_length_b 6.27\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Al\n_chemical_formula_sum 'Li1 Mg6 Al1'\n_cell_volume 172.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.84 0.67 0.75 1.0\n Al Al7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Li\nMg 1 5.4\nMg 2 3.1 1 30\nMg 2 3.1 3 90 1 -54\nMg 1 3.1 3 60 4 35\nMg 2 3.1 4 62 3 125\nMg 3 3.1 2 60 6 0\nAl 4 3.1 5 60 1 0", + "mbid": "mb-log-kvrh-09843", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Al", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Al 6.31 6.27 5.01 90 90 119", + "crystal_text_llm": "6.3 6.3 5.0\n90 90 119\nLi\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nAl\n0.17 0.33 0.25", + "slices": "Li Mg Mg Mg Mg Mg Mg Al 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "Cmce\nCu (2a) [O][Cu]([O])([O])[O].[O].[O]\nO (4e) O1[Cu]234[La@]56[Cu]781[La@@]2([La@]357)[La@]468\nO (4f) [La]O[La@]12[La]3[Cu@@]42[La]1[La]34\nLa (4f) [O][La]([O])([O])([O])([O])([O])([O])[O].[O]", + "composition": "Cu2La4O8", + "cif_symmetrized": "data_La2CuO4\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 5.36\n_cell_length_b 13.1\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural La2CuO4\n_chemical_formula_sum 'La8 Cu4 O16'\n_cell_volume 389.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 8 0.0 0.14 0.51 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.19 0.94 1.0\n O O3 8 0.25 0.01 0.25 1.0\n", + "cif_p1": "data_La2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36\n_cell_length_b 5.54\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2CuO4\n_chemical_formula_sum 'La4 Cu2 O8'\n_cell_volume 194.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La2 1 0.64 0.01 0.28 1.0\n La La3 1 0.36 0.99 0.72 1.0\n La La4 1 0.14 0.49 0.28 1.0\n La La5 1 0.86 0.51 0.72 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.0 1.0\n O O6 1 0.24 0.25 0.98 1.0\n O O7 1 0.19 0.06 0.37 1.0\n O O8 1 0.31 0.56 0.63 1.0\n O O9 1 0.26 0.75 0.02 1.0\n O O10 1 0.74 0.25 0.98 1.0\n O O11 1 0.69 0.44 0.37 1.0\n O O12 1 0.81 0.94 0.63 1.0\n O O13 1 0.76 0.75 0.02 1.0\n", + "zmatrix": "La\nLa 1 6.7\nLa 1 3.7 2 32\nLa 2 3.7 3 61 1 0\nCu 1 3.2 3 55 4 168\nCu 3 3.2 1 55 5 -93\nO 4 4.6 2 66 3 -79\nO 3 2.4 5 49 1 -61\nO 3 2.3 2 33 4 55\nO 6 1.9 3 53 9 -101\nO 4 2.6 7 30 9 -173\nO 4 2.3 1 33 6 0\nO 4 2.4 2 47 12 77\nO 6 1.9 10 88 12 -91", + "mbid": "mb-log-kvrh-09844", + "atom_sequences": "La La La La Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "La La La La Cu Cu O O O O O O O O 5.36 5.54 7.07 90 112 90", + "crystal_text_llm": "5.4 5.5 7.1\n90 112 90\nLa\n0.64 0.01 0.28\nLa\n0.36 0.99 0.72\nLa\n0.14 0.49 0.28\nLa\n0.86 0.51 0.72\nCu\n0.00 0.00 0.00\nCu\n0.50 0.50 0.00\nO\n0.24 0.25 0.98\nO\n0.19 0.06 0.37\nO\n0.31 0.56 0.63\nO\n0.26 0.75 0.02\nO\n0.74 0.25 0.98\nO\n0.69 0.44 0.37\nO\n0.81 0.94 0.63\nO\n0.76 0.75 0.02", + "slices": "La La La La Cu Cu O O O O O O O O 0 9 o - o 0 6 o o - 0 7 o o o 0 7 + o o 0 13 o - o 0 12 o - o 0 10 o o - 0 11 o o o 1 8 o o o 1 9 o o + 1 12 - o o 1 12 o o o 1 7 o + o 1 6 o + o 1 13 o o + 1 10 o + o 2 10 - o - 2 11 - o o 2 11 o o o 2 13 - o o 2 6 o o - 2 7 o o o 2 9 o o o 2 8 o o o 3 11 o o o 3 10 o o o 3 12 o o o 3 13 o o + 3 8 o o o 3 8 + o o 3 6 + o o 3 9 + o + 4 13 - - o 4 10 - o - 4 9 o - o 4 6 o o - 4 7 o o o 4 12 - - - 5 6 o o - 5 9 o o o 5 10 o o - 5 13 o o o 5 8 o o - 5 11 o o o " + }, + { + "local_env": "P-3m1\nPt (1a) [C][Pt][C]\nC (2c) [C]#[C]\nNa (2d) [Na][C][Pt].[C][Pt].[C][Pt].[Na].[Na].[Na]", + "composition": "C2Na2Pt", + "cif_symmetrized": "data_Na2PtC2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Na2PtC2\n_chemical_formula_sum 'Na2 Pt1 C2'\n_cell_volume 93.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.33 0.67 0.27 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n C C2 2 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Na2PtC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2PtC2\n_chemical_formula_sum 'Na2 Pt1 C2'\n_cell_volume 93.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.67 0.33 0.73 1.0\n Na Na3 1 0.33 0.67 0.27 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n C C0 1 0.0 0.0 0.62 1.0\n C C1 1 0.0 0.0 0.38 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nPt 2 3.0 1 90\nC 1 2.7 2 60 3 -52\nC 4 1.3 3 0 2 0", + "mbid": "mb-log-kvrh-09846", + "atom_sequences": "Na Na Pt C C", + "atom_sequences_plusplus": "Na Na Pt C C 4.56 4.56 5.23 90 90 120", + "crystal_text_llm": "4.6 4.6 5.2\n90 90 120\nNa\n0.67 0.33 0.73\nNa\n0.33 0.67 0.27\nPt\n0.00 0.00 0.00\nC\n0.00 0.00 0.62\nC\n0.00 0.00 0.38", + "slices": "Na Na Pt C C 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 2 o o + 0 2 + o + 0 2 + + + 1 2 o + o 1 2 o o o 1 2 + + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o + o 1 3 o o o 1 3 + + o 2 3 o o - 2 4 o o o 3 4 o o o " + }, + { + "local_env": "Immm\nCu (1d) [O][Cu]([O])([O])[O]\nO (2i) [Cu]O[Cu].[Na][Na].[Na][Na]\nNa (2j) [O][Na].[O][Na].[O][Na].[O]", + "composition": "CuNa2O2", + "cif_symmetrized": "data_Na2CuO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.0\n_cell_length_b 4.53\n_cell_length_c 9.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Na2CuO2\n_chemical_formula_sum 'Na4 Cu2 O4'\n_cell_volume 135.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.31 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Na2CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 5.67\n_cell_angle_alpha 132.96\n_cell_angle_beta 149.31\n_cell_angle_gamma 57.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuO2\n_chemical_formula_sum 'Na2 Cu1 O2'\n_cell_volume 67.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.69 0.19 0.5 1.0\n Na Na1 1 0.31 0.81 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.5 1.0\n O O3 1 0.37 0.37 0.0 1.0\n O O4 1 0.63 0.63 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nCu 2 3.1 1 66\nO 2 2.3 1 50 3 -136\nO 4 2.6 2 104 1 -139", + "mbid": "mb-log-kvrh-09850", + "atom_sequences": "Na Na Cu O O", + "atom_sequences_plusplus": "Na Na Cu O O 5.67 5.67 5.67 132 149 57", + "crystal_text_llm": "5.7 5.7 5.7\n132 149 57\nNa\n0.69 0.19 0.50\nNa\n0.31 0.81 0.50\nCu\n0.00 0.50 0.50\nO\n0.37 0.37 0.00\nO\n0.63 0.63 0.00", + "slices": "Na Na Cu O O 0 3 o o o 0 3 + o + 0 4 o o + 0 4 o - o 1 4 - o o 1 4 o o + 1 3 o + + 1 3 o o o 2 3 - o o 2 3 o o + 2 4 - o o 2 4 o o + " + }, + { + "local_env": "Pna2_1\nW (4a) [N][W]([N])([N])[N]\nN (4a) [W]N=[W]\nN (4a) [W][N][W]", + "composition": "N8W4", + "cif_symmetrized": "data_WN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.89\n_cell_length_b 8.13\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural WN2\n_chemical_formula_sum 'W4 N8'\n_cell_volume 287.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.05 0.12 0.37 1.0\n N N1 4 0.01 0.03 0.1 1.0\n N N2 4 0.15 0.7 0.9 1.0\n", + "cif_p1": "data_WN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 8.13\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WN2\n_chemical_formula_sum 'W4 N8'\n_cell_volume 287.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.05 0.12 0.37 1.0\n W W1 1 0.45 0.62 0.87 1.0\n W W2 1 0.55 0.38 0.37 1.0\n W W3 1 0.95 0.88 0.87 1.0\n N N4 1 0.01 0.03 0.1 1.0\n N N5 1 0.15 0.7 0.9 1.0\n N N6 1 0.35 0.2 0.4 1.0\n N N7 1 0.49 0.53 0.6 1.0\n N N8 1 0.65 0.8 0.9 1.0\n N N9 1 0.51 0.47 0.1 1.0\n N N10 1 0.99 0.97 0.6 1.0\n N N11 1 0.85 0.3 0.4 1.0\n", + "zmatrix": "W\nW 1 5.6\nW 1 3.6 2 40\nW 2 3.6 3 100 1 -180\nN 1 1.9 3 110 2 163\nN 2 1.9 3 115 4 137\nN 3 1.9 1 16 5 -94\nN 3 1.9 2 9 7 122\nN 2 1.9 4 16 8 -136\nN 3 1.9 7 109 8 -119\nN 4 1.9 9 111 2 92\nN 3 1.9 7 110 8 120", + "mbid": "mb-log-kvrh-09856", + "atom_sequences": "W W W W N N N N N N N N", + "atom_sequences_plusplus": "W W W W N N N N N N N N 5.89 8.13 6.01 90 90 90", + "crystal_text_llm": "5.9 8.1 6.0\n90 90 90\nW\n0.05 0.12 0.37\nW\n0.45 0.62 0.87\nW\n0.55 0.38 0.37\nW\n0.95 0.88 0.87\nN\n0.01 0.03 0.10\nN\n0.15 0.70 0.90\nN\n0.35 0.20 0.40\nN\n0.49 0.53 0.60\nN\n0.65 0.80 0.90\nN\n0.51 0.47 0.10\nN\n0.99 0.97 0.60\nN\n0.85 0.30 0.40", + "slices": "W W W W N N N N N N N N 0 4 o o o 0 10 - - o 0 11 - o o 0 6 o o o 1 5 o o o 1 7 o o o 1 9 o o + 1 8 o o o 2 6 o o o 2 9 o o o 2 7 o o o 2 11 o o o 3 8 o o o 3 5 + o o 3 10 o o o 3 4 + + + " + }, + { + "local_env": "Amm2\nY (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Y]2([Mg]1)[Mg][Mg][Mg]2.[Mg].[Mg].[Mg]\nMg (1a) [Sr]1[Mg][Sr][Mg]1.[Mg][Y]([Mg][Mg][Y]1[Mg][Mg][Mg]1)[Mg]\nSr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sr]1.[Mg][Mg][Mg].[Mg].[Mg]\nMg (1b) [Mg]1[Mg][Mg][Mg][Sr][Mg]1.[Y]1[Mg][Y][Mg]1.[Mg][Sr].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Y]1.[Mg]1[Mg][Mg]1.[Mg][Y][Mg][Sr][Mg][Sr]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Y]1[Mg][Y][Mg]1.[Mg][Mg][Mg].[Sr].[Sr]", + "composition": "Mg6SrY", + "cif_symmetrized": "data_SrYMg6\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.26\n_cell_length_b 7.09\n_cell_length_c 11.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural SrYMg6\n_chemical_formula_sum 'Sr2 Y2 Mg12'\n_cell_volume 436.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.5 0.0 0.4 1.0\n Y Y1 2 0.0 0.0 0.1 1.0\n Mg Mg2 4 0.0 0.22 0.84 1.0\n Mg Mg3 4 0.5 0.23 0.66 1.0\n Mg Mg4 2 0.0 0.0 0.59 1.0\n Mg Mg5 2 0.5 0.0 0.92 1.0\n", + "cif_p1": "data_SrYMg6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 117.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYMg6\n_chemical_formula_sum 'Sr1 Y1 Mg6'\n_cell_volume 218.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.4 0.1 0.75 1.0\n Y Y1 1 0.1 0.4 0.25 1.0\n Mg Mg2 1 0.06 0.89 0.25 1.0\n Mg Mg3 1 0.61 0.44 0.25 1.0\n Mg Mg4 1 0.59 0.91 0.25 1.0\n Mg Mg5 1 0.43 0.61 0.75 1.0\n Mg Mg6 1 0.89 0.07 0.75 1.0\n Mg Mg7 1 0.92 0.58 0.75 1.0\n", + "zmatrix": "Sr\nY 1 4.4\nMg 2 3.4 1 136\nMg 1 3.4 2 50 3 -89\nMg 4 3.2 2 64 3 0\nMg 5 3.2 2 59 4 -74\nMg 1 3.4 4 86 6 -126\nMg 4 3.2 7 48 6 48", + "mbid": "mb-log-kvrh-09869", + "atom_sequences": "Sr Y Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Sr Y Mg Mg Mg Mg Mg Mg 6.84 6.84 5.26 90 90 117", + "crystal_text_llm": "6.8 6.8 5.3\n90 90 117\nSr\n0.40 0.10 0.75\nY\n0.10 0.40 0.25\nMg\n0.06 0.89 0.25\nMg\n0.61 0.44 0.25\nMg\n0.59 0.91 0.25\nMg\n0.43 0.61 0.75\nMg\n0.89 0.07 0.75\nMg\n0.92 0.58 0.75", + "slices": "Sr Y Mg Mg Mg Mg Mg Mg 0 2 o - o 0 2 o - + 0 6 - o o 0 6 o o o 0 7 - - o 0 7 o o o 0 5 o o o 0 5 o - o 0 4 o - o 0 4 o - + 0 3 o o o 0 3 o o + 1 6 - o - 1 6 - o o 1 4 - - o 1 4 o o o 1 7 - o - 1 7 - o o 1 2 o o o 1 2 o - o 1 3 - o o 1 3 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - o o 2 6 - + - 2 6 - + o 2 4 - o o 2 4 o o o 3 5 o o - 3 5 o o o 3 4 o o o 3 4 o - o 3 7 o o - 3 7 o o o 4 5 o o - 4 5 o o o 4 6 o + - 4 6 o + o 5 7 - o o 5 7 o o o 5 6 - o o 5 6 o + o 6 7 o o o 6 7 o - o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Co@@]123[Co@]45[Co@]61[Co@]17[Co]892[Co]2%103[Co@]34[Co@]45[Co@@]61[Co@@]14[Co]479[Sn@]82[Co]%10314\nC (1b) [Co][C@]12[Co]3[Co]4[Co@@]52[Co]1[Co@@]345\nCo (3c) [C][Co][C]", + "composition": "CCo3Sn", + "cif_symmetrized": "data_Co3SnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Co3SnC\n_chemical_formula_sum 'Co3 Sn1 C1'\n_cell_volume 56.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Co3SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3SnC\n_chemical_formula_sum 'Co3 Sn1 C1'\n_cell_volume 56.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.0 0.5 0.5 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Sn Sn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nCo 1 2.7 2 60\nSn 1 2.7 2 60 3 -71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09876", + "atom_sequences": "Co Co Co Sn C", + "atom_sequences_plusplus": "Co Co Co Sn C 3.85 3.85 3.85 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCo\n0.00 0.50 0.50\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Co Co Co Sn C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [O][Pd]([O])([O])[O]\nO (2c) O1[Pd]234[La@]56[Pd]781[La@@]2([La@]357)[La@]468\nO (2d) O1[La]2O[La@]34O[La]1O[La@](O2)(O3)O4\nLa (2e) [O][La]([O])([O])([O])([O])([O])([O])[O]", + "composition": "La2O4Pd", + "cif_symmetrized": "data_La2PdO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural La2PdO4\n_chemical_formula_sum 'La4 Pd2 O8'\n_cell_volume 212.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.0 0.35 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_La2PdO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.95\n_cell_angle_alpha 107.14\n_cell_angle_beta 107.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2PdO4\n_chemical_formula_sum 'La2 Pd1 O4'\n_cell_volume 106.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La5 1 0.65 0.65 0.3 1.0\n La La6 1 0.35 0.35 0.7 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.8\nPd 1 3.5 2 74\nO 2 2.4 1 37 3 -90\nO 1 2.4 2 37 4 -180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 122", + "mbid": "mb-log-kvrh-09879", + "atom_sequences": "La La Pd O O O O", + "atom_sequences_plusplus": "La La Pd O O O O 4.1 4.1 6.95 107 107 90", + "crystal_text_llm": "4.1 4.1 6.9\n107 107 89\nLa\n0.65 0.65 0.30\nLa\n0.35 0.35 0.70\nPd\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "La La Pd O O O O 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I-4m2\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Ti].[Nb]\nO (2f) [Nb]O[Nb].[Ti]", + "composition": "NbO4Ti", + "cif_symmetrized": "data_TiNbO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural TiNbO4\n_chemical_formula_sum 'Ti2 Nb2 O8'\n_cell_volume 153.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.25 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.21 1.0\n O O3 4 0.0 0.5 0.04 1.0\n", + "cif_p1": "data_TiNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 5.67\n_cell_angle_alpha 139.29\n_cell_angle_beta 139.29\n_cell_angle_gamma 58.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbO4\n_chemical_formula_sum 'Ti1 Nb1 O4'\n_cell_volume 76.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.54 0.04 0.5 1.0\n O O3 1 0.21 0.21 0.0 1.0\n O O4 1 0.96 0.46 0.5 1.0\n O O5 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Ti\nNb 1 3.2\nO 2 2.0 1 39\nO 1 2.0 2 39 3 -180\nO 1 2.0 4 102 3 -180\nO 5 3.9 1 149 4 0", + "mbid": "mb-log-kvrh-09881", + "atom_sequences": "Ti Nb O O O O", + "atom_sequences_plusplus": "Ti Nb O O O O 5.67 5.67 5.67 139 139 58", + "crystal_text_llm": "5.7 5.7 5.7\n139 139 58\nTi\n0.75 0.25 0.50\nNb\n0.00 0.00 0.00\nO\n0.54 0.04 0.50\nO\n0.21 0.21 0.00\nO\n0.96 0.46 0.50\nO\n0.79 0.79 0.00", + "slices": "Ti Nb O O O O 0 3 o o o 0 3 + o + 0 2 o o o 0 5 o o + 0 5 o - o 0 4 o o o 1 5 - - o 1 2 - o - 1 2 o o o 1 4 - o o 1 4 - - - 1 3 o o o " + }, + { + "local_env": "Pnma\nTi (4b) [O][Ti]([O])([O])([O])([O])[O]\nY (4c) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Y][Y]1[Ti]O[Ti]1\nO (8d) O1[Ti]2[Y]3[Ti]41[Y]2[Y]34", + "composition": "O12Ti4Y4", + "cif_symmetrized": "data_YTiO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.72\n_cell_length_b 7.7\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YTiO3\n_chemical_formula_sum 'Y4 Ti4 O12'\n_cell_volume 235.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.07 0.25 0.98 1.0\n Ti Ti1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.56 0.19 1.0\n O O3 4 0.05 0.75 0.62 1.0\n", + "cif_p1": "data_YTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.72\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiO3\n_chemical_formula_sum 'Y4 Ti4 O12'\n_cell_volume 235.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y16 1 0.02 0.93 0.75 1.0\n Y Y17 1 0.52 0.57 0.25 1.0\n Y Y18 1 0.48 0.43 0.75 1.0\n Y Y19 1 0.98 0.07 0.25 1.0\n Ti Ti12 1 0.0 0.5 0.5 1.0\n Ti Ti13 1 0.5 0.0 0.5 1.0\n Ti Ti14 1 0.5 0.0 0.0 1.0\n Ti Ti15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.3 0.44 1.0\n O O1 1 0.19 0.2 0.56 1.0\n O O2 1 0.81 0.8 0.06 1.0\n O O3 1 0.31 0.7 0.94 1.0\n O O4 1 0.31 0.7 0.56 1.0\n O O5 1 0.81 0.8 0.44 1.0\n O O6 1 0.19 0.2 0.94 1.0\n O O7 1 0.69 0.3 0.06 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.38 0.95 0.25 1.0\n O O11 1 0.88 0.55 0.75 1.0\n", + "zmatrix": "Y\nY 1 5.1\nY 1 3.8 2 50\nY 2 3.8 3 83 1 -180\nTi 1 3.1 3 55 2 52\nTi 3 3.1 4 37 2 104\nTi 4 3.2 2 65 6 82\nTi 2 3.4 5 69 7 59\nO 6 2.1 2 32 4 57\nO 5 2.1 6 18 3 -84\nO 2 2.5 9 119 4 -50\nO 3 2.3 1 41 5 -151\nO 5 2.1 3 46 1 55\nO 2 2.5 13 67 9 -78\nO 3 2.5 12 75 10 -59\nO 7 2.1 2 32 4 -57\nO 5 2.0 8 20 2 -30\nO 6 2.0 3 48 9 116\nO 2 2.3 13 67 14 -80\nO 3 2.2 14 50 9 97", + "mbid": "mb-log-kvrh-09882", + "atom_sequences": "Y Y Y Y Ti Ti Ti Ti O O O O O O O O O O O O", + "atom_sequences_plusplus": "Y Y Y Y Ti Ti Ti Ti O O O O O O O O O O O O 5.35 5.72 7.7 90 90 90", + "crystal_text_llm": "5.3 5.7 7.7\n90 90 90\nY\n0.02 0.93 0.75\nY\n0.52 0.57 0.25\nY\n0.48 0.43 0.75\nY\n0.98 0.07 0.25\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.00 0.00\nTi\n0.00 0.50 0.00\nO\n0.69 0.30 0.44\nO\n0.19 0.20 0.56\nO\n0.81 0.80 0.06\nO\n0.31 0.70 0.94\nO\n0.31 0.70 0.56\nO\n0.81 0.80 0.44\nO\n0.19 0.20 0.94\nO\n0.69 0.30 0.06\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.38 0.95 0.25\nO\n0.88 0.55 0.75", + "slices": "Y Y Y Y Ti Ti Ti Ti O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 8 - o o 4 13 - o o 4 19 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 18 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 18 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 19 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "R-3m\nCe (1a) [O][Ce]([O])([O])([O])([O])[O]\nSm (1b) [O][Sm]([O])([O])([O])([O])[O]\nO (2c) [Ce]1[Ce]2[Ce]1[Sm]2.[Sm]O[Sm]", + "composition": "CeO2Sm", + "cif_symmetrized": "data_CeSmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 17.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CeSmO2\n_chemical_formula_sum 'Ce3 Sm3 O6'\n_cell_volume 184.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 3 0.0 0.0 0.0 1.0\n Sm Sm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_CeSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 6.12\n_cell_length_c 3.51\n_cell_angle_alpha 106.66\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSmO2\n_chemical_formula_sum 'Ce1 Sm1 O2'\n_cell_volume 61.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Sm Sm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.25 0.74 0.25 1.0\n O O3 1 0.75 0.26 0.75 1.0\n", + "zmatrix": "Ce\nSm 1 3.5\nO 2 2.5 1 90\nO 2 2.5 1 90 3 -180", + "mbid": "mb-log-kvrh-09892", + "atom_sequences": "Ce Sm O O", + "atom_sequences_plusplus": "Ce Sm O O 3.51 6.12 3.51 106 60 106", + "crystal_text_llm": "3.5 6.1 3.5\n106 60 106\nCe\n0.00 0.00 0.00\nSm\n0.50 0.50 0.50\nO\n0.25 0.74 0.25\nO\n0.75 0.26 0.75", + "slices": "Ce Sm O O 0 2 - - o 0 2 o - - 0 2 o - o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o " + }, + { + "local_env": "C2/m\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nTi (2i) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ti]1[Ti][Fe][Se][Fe]1.[Ti]\nSe (2i) [Ti]1[Ti][Ti]21[Se][Fe]2.[Se]", + "composition": "FeSe4Ti2", + "cif_symmetrized": "data_Ti2FeSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.55\n_cell_length_b 3.56\n_cell_length_c 6.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2FeSe4\n_chemical_formula_sum 'Ti4 Fe2 Se8'\n_cell_volume 267.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.77 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.12 0.0 0.78 1.0\n Se Se3 4 0.12 0.5 0.3 1.0\n", + "cif_p1": "data_Ti2FeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 6.26\n_cell_length_c 7.02\n_cell_angle_alpha 116.6\n_cell_angle_beta 104.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2FeSe4\n_chemical_formula_sum 'Ti2 Fe1 Se4'\n_cell_volume 133.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.27 0.5 1.0\n Ti Ti1 1 0.75 0.73 0.5 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.38 0.05 0.75 1.0\n Se Se4 1 0.12 0.45 0.23 1.0\n Se Se5 1 0.62 0.95 0.25 1.0\n Se Se6 1 0.88 0.55 0.77 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nFe 1 3.0 2 92\nSe 1 2.7 3 122 2 -148\nSe 3 2.5 1 54 2 -32\nSe 2 2.7 5 87 1 -177\nSe 2 2.5 1 49 4 -5", + "mbid": "mb-log-kvrh-09894", + "atom_sequences": "Ti Ti Fe Se Se Se Se", + "atom_sequences_plusplus": "Ti Ti Fe Se Se Se Se 3.56 6.26 7.02 116 104 90", + "crystal_text_llm": "3.6 6.3 7.0\n116 104 90\nTi\n0.25 0.27 0.50\nTi\n0.75 0.73 0.50\nFe\n0.00 0.00 0.00\nSe\n0.38 0.05 0.75\nSe\n0.12 0.45 0.23\nSe\n0.62 0.95 0.25\nSe\n0.88 0.55 0.77", + "slices": "Ti Ti Fe Se Se Se Se 0 2 o o o 0 5 - - o 0 5 o - o 0 4 o o o 0 6 - o o 0 6 o o o 0 3 o o o 1 4 o o o 1 4 + o o 1 5 o o o 1 3 o + o 1 3 + + o 1 6 o o o 1 2 + + + 2 6 - - - 2 5 - - o 2 5 o - o 2 3 - o - 2 3 o o - 2 4 o o o " + }, + { + "local_env": "Cmcm\nCo (2a) [O][Co]([O])([O])([O])([O])[O]\nV (2c) [O][V]([O])([O])[O]\nO (4f) [V]O[Co]\nO (4g) [V]O[Co].[Co]", + "composition": "Co2O8V2", + "cif_symmetrized": "data_VCoO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.51\n_cell_length_b 8.31\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VCoO4\n_chemical_formula_sum 'V4 Co4 O16'\n_cell_volume 268.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.35 0.25 1.0\n Co Co1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.23 0.02 1.0\n O O3 8 0.23 0.02 0.75 1.0\n", + "cif_p1": "data_VCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCoO4\n_chemical_formula_sum 'V2 Co2 O8'\n_cell_volume 134.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.35 0.35 0.25 1.0\n V V1 1 0.65 0.65 0.75 1.0\n Co Co2 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n O O4 1 0.23 0.23 0.02 1.0\n O O5 1 0.23 0.23 0.48 1.0\n O O6 1 0.21 0.75 0.25 1.0\n O O7 1 0.25 0.79 0.75 1.0\n O O8 1 0.75 0.21 0.25 1.0\n O O9 1 0.79 0.25 0.75 1.0\n O O10 1 0.77 0.77 0.98 1.0\n O O11 1 0.77 0.77 0.52 1.0\n", + "zmatrix": "V\nV 1 3.8\nCo 1 3.3 2 157\nCo 3 2.9 1 63 2 0\nO 1 1.7 3 25 4 180\nO 1 1.7 4 25 5 -180\nO 1 1.8 5 111 6 -120\nO 2 1.8 7 56 6 -76\nO 1 1.8 5 111 6 120\nO 2 1.8 9 56 8 108\nO 2 1.7 8 111 10 -122\nO 2 1.7 11 104 8 120", + "mbid": "mb-log-kvrh-09895", + "atom_sequences": "V V Co Co O O O O O O O O", + "atom_sequences_plusplus": "V V Co Co O O O O O O O O 4.98 4.98 5.86 90 90 67", + "crystal_text_llm": "5.0 5.0 5.9\n90 90 67\nV\n0.35 0.35 0.25\nV\n0.65 0.65 0.75\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nO\n0.23 0.23 0.02\nO\n0.23 0.23 0.48\nO\n0.21 0.75 0.25\nO\n0.25 0.79 0.75\nO\n0.75 0.21 0.25\nO\n0.79 0.25 0.75\nO\n0.77 0.77 0.98\nO\n0.77 0.77 0.52", + "slices": "V V Co Co O O O O O O O O 0 4 o o o 0 5 o o o 0 8 o o o 0 6 o o o 1 9 o o o 1 7 o o o 1 11 o o o 1 10 o o o 2 10 - - - 2 9 - o - 2 8 - o o 2 7 o - - 2 6 o - o 2 4 o o o 3 11 - - o 3 8 - o o 3 9 - o o 3 6 o - o 3 7 o - o 3 5 o o o " + }, + { + "local_env": "Amm2\nAg (1b) [O][Ag]([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])[O]\nO (2d) [Ag]O[Ag].[Sc].[Sc]\nSc (2d) [O][Sc]([O])([O])([O])([O])[O]\nO (2e) [Sc]O[Ag].[Sc]\nO (2e) [Sc]O[Ag].[Sc]", + "composition": "Ag2O6Sc2", + "cif_symmetrized": "data_ScAgO3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 8.06\n_cell_length_b 10.17\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ScAgO3\n_chemical_formula_sum 'Sc4 Ag4 O12'\n_cell_volume 264.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.25 0.25 0.5 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n Ag Ag2 2 0.0 0.5 0.0 1.0\n O O3 8 0.17 0.14 0.0 1.0\n O O4 4 0.0 0.36 0.5 1.0\n", + "cif_p1": "data_ScAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 3.22\n_cell_angle_alpha 89.97\n_cell_angle_beta 89.97\n_cell_angle_gamma 76.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAgO3\n_chemical_formula_sum 'Sc2 Ag2 O6'\n_cell_volume 132.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.5 1.0 1.0\n Sc Sc1 1 0.5 0.0 1.0 1.0\n Ag Ag2 1 0.5 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.5 1.0\n O O4 1 0.19 0.54 0.5 1.0\n O O5 1 0.47 0.81 0.5 1.0\n O O6 1 0.86 0.86 1.0 1.0\n O O7 1 0.14 0.14 0.0 1.0\n O O8 1 0.81 0.46 0.5 1.0\n O O9 1 0.54 0.19 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 4.0\nAg 2 3.6 1 56\nAg 1 3.6 2 56 3 115\nO 3 2.0 1 27 4 75\nO 3 2.0 5 90 1 -103\nO 6 3.1 3 102 5 148\nO 4 2.1 5 52 2 -103\nO 3 2.0 6 90 7 -32\nO 3 2.0 2 27 5 -102", + "mbid": "mb-log-kvrh-09923", + "atom_sequences": "Sc Sc Ag Ag O O O O O O", + "atom_sequences_plusplus": "Sc Sc Ag Ag O O O O O O 6.49 6.49 3.22 89 89 76", + "crystal_text_llm": "6.5 6.5 3.2\n89 89 76\nSc\n0.00 0.50 1.00\nSc\n0.50 0.00 1.00\nAg\n0.50 0.50 0.50\nAg\n0.00 0.00 0.50\nO\n0.19 0.54 0.50\nO\n0.47 0.81 0.50\nO\n0.86 0.86 1.00\nO\n0.14 0.14 0.00\nO\n0.81 0.46 0.50\nO\n0.54 0.19 0.50", + "slices": "Sc Sc Ag Ag O O O O O O 0 8 - o o 0 8 - o + 0 6 - o o 0 7 o o + 0 4 o o o 0 4 o o + 1 5 o - o 1 5 o - + 1 7 o o + 1 6 o - o 1 9 o o o 1 9 o o + 2 9 o o o 2 4 o o o 2 8 o o o 2 5 o o o 3 6 - - - 3 6 - - o 3 7 o o o 3 7 o o + " + }, + { + "local_env": "Amm2\nO (1a) [Nb]O[Nb]\nNb (1a) [O][Nb](F)(F)(F)([O])[O]\nNb (1a) [O][Nb](F)([O])([O])([O])[O]\nF (1a) [O][Nb](F)([O])([O])[O].[O][Nb](=O)(F)F\nO (1b) [Nb]O[Nb]\nF (1b) [O][Nb](F)(F)[O].[O][Nb](F)[O]\nO (2d) [Nb]O[Nb]", + "composition": "F2Nb2O4", + "cif_symmetrized": "data_NbO2F\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.01\n_cell_length_b 7.81\n_cell_length_c 8.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural NbO2F\n_chemical_formula_sum 'Nb4 O8 F4'\n_cell_volume 255.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.01 1.0\n Nb Nb1 2 0.0 0.0 0.48 1.0\n O O2 4 0.0 0.25 0.5 1.0\n O O3 2 0.0 0.0 0.25 1.0\n O O4 2 0.5 0.0 1.0 1.0\n F F5 2 0.0 0.0 0.75 1.0\n F F6 2 0.5 0.0 0.51 1.0\n", + "cif_p1": "data_NbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 5.65\n_cell_length_c 5.65\n_cell_angle_alpha 92.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2F\n_chemical_formula_sum 'Nb2 O4 F2'\n_cell_volume 127.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.48 0.52 1.0\n Nb Nb1 1 0.0 0.01 0.99 1.0\n O O2 1 0.5 1.0 0.0 1.0\n O O3 1 0.0 0.25 0.75 1.0\n O O4 1 0.0 0.75 0.74 1.0\n O O5 1 0.0 0.26 0.25 1.0\n F F6 1 0.5 0.51 0.49 1.0\n F F7 1 0.0 0.75 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 3.9\nO 1 4.7 2 155\nO 1 1.8 2 0 3 -90\nO 1 1.9 4 96 2 180\nO 1 1.9 4 96 5 180\nF 1 2.0 6 89 5 -83\nF 1 2.2 5 84 6 0", + "mbid": "mb-log-kvrh-09939", + "atom_sequences": "Nb Nb O O O O F F", + "atom_sequences_plusplus": "Nb Nb O O O O F F 4.01 5.65 5.65 92 90 90", + "crystal_text_llm": "4.0 5.6 5.6\n92 90 90\nNb\n0.00 0.48 0.52\nNb\n0.00 0.01 0.99\nO\n0.50 1.00 0.00\nO\n0.00 0.25 0.75\nO\n0.00 0.75 0.74\nO\n0.00 0.26 0.25\nF\n0.50 0.51 0.49\nF\n0.00 0.75 0.25", + "slices": "Nb Nb O O O O F F 0 6 - o o 0 6 o o o 0 5 o o o 0 3 o o o 0 7 o o o 0 4 o o o 1 2 - - + 1 2 o - + 1 4 o - o 1 7 o - + 1 3 o o o 1 5 o o + " + }, + { + "local_env": "Pnma\nTi (4c) [Ru]12[Si]3[Ru]4[Ti]561[Si]172[Ti]2893[Si]346[Ru]451[Ru@]17[Si@@]58[Ru@@]69[Si@@]72[Ru@]34[Ti]1567\nSi (4c) [Si]12345[Ti]678[Ru]9%103[Ru]357[Ti]571[Ru]123[Ti@]27[Ru]465[Ti@]89[Ti@]%1012\nRu (4c) [Ti]12345[Ti@]67[Si]894[Ti]4%10%112[Si]2%123[Ti@@]31[Si]1%137[Ru]5842[Si]24([Ti@@]61[Ru@@]9%102)[Ti@]3%13[Ru@@]%11%124", + "composition": "Ru4Si4Ti4", + "cif_symmetrized": "data_TiSiRu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.1\n_cell_length_b 3.95\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiSiRu\n_chemical_formula_sum 'Ti4 Si4 Ru4'\n_cell_volume 175.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.02 0.25 0.81 1.0\n Si Si1 4 0.22 0.75 0.62 1.0\n Ru Ru2 4 0.17 0.25 0.44 1.0\n", + "cif_p1": "data_TiSiRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.1\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiRu\n_chemical_formula_sum 'Ti4 Si4 Ru4'\n_cell_volume 175.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.98 0.81 1.0\n Ti Ti5 1 0.25 0.02 0.19 1.0\n Ti Ti6 1 0.75 0.48 0.69 1.0\n Ti Ti7 1 0.25 0.52 0.31 1.0\n Si Si8 1 0.75 0.22 0.38 1.0\n Si Si9 1 0.25 0.78 0.62 1.0\n Si Si10 1 0.75 0.72 0.12 1.0\n Si Si11 1 0.25 0.28 0.88 1.0\n Ru Ru0 1 0.75 0.83 0.44 1.0\n Ru Ru1 1 0.25 0.17 0.56 1.0\n Ru Ru2 1 0.75 0.33 0.06 1.0\n Ru Ru3 1 0.25 0.67 0.94 1.0\n", + "zmatrix": "Ti\nTi 1 7.7\nTi 1 3.2 2 26\nTi 2 3.2 3 42 1 0\nSi 2 2.7 4 54 3 -28\nSi 1 2.7 3 54 4 28\nSi 4 2.7 5 82 6 97\nSi 3 2.7 6 82 5 -97\nRu 6 2.4 7 31 3 67\nRu 5 2.4 8 31 4 -67\nRu 5 2.4 7 43 2 47\nRu 6 2.4 8 43 1 -47", + "mbid": "mb-log-kvrh-09942", + "atom_sequences": "Ti Ti Ti Ti Si Si Si Si Ru Ru Ru Ru", + "atom_sequences_plusplus": "Ti Ti Ti Ti Si Si Si Si Ru Ru Ru Ru 3.95 6.1 7.27 90 90 90", + "crystal_text_llm": "4.0 6.1 7.3\n90 90 90\nTi\n0.75 0.98 0.81\nTi\n0.25 0.02 0.19\nTi\n0.75 0.48 0.69\nTi\n0.25 0.52 0.31\nSi\n0.75 0.22 0.38\nSi\n0.25 0.78 0.62\nSi\n0.75 0.72 0.12\nSi\n0.25 0.28 0.88\nRu\n0.75 0.83 0.44\nRu\n0.25 0.17 0.56\nRu\n0.75 0.33 0.06\nRu\n0.25 0.67 0.94", + "slices": "Ti Ti Ti Ti Si Si Si Si Ru Ru Ru Ru 0 5 o o o 0 5 + o o 0 11 o o o 0 11 + o o 0 9 o + o 0 9 + + o 0 7 o + o 0 7 + + o 0 8 o o o 0 2 o o o 0 2 o + o 0 6 o o + 0 10 o + + 1 6 - - o 1 6 o - o 1 8 - - o 1 8 o - o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 11 o - - 1 3 o - o 1 3 o o o 1 7 o o - 1 9 o o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 + o o 2 11 o o o 2 11 + o o 2 4 o o o 2 10 o o + 2 8 o o o 3 10 - o o 3 10 o o o 3 4 - o o 3 4 o o o 3 6 - o o 3 6 o o o 3 8 - o o 3 8 o o o 3 9 o o o 3 11 o o - 3 5 o o o 4 9 o o o 4 9 + o o 4 8 o - o 4 10 o o o 5 8 - o o 5 8 o o o 5 11 o o o 5 9 o + o 6 11 o o - 6 11 + o - 6 10 o o o 6 8 o o o 7 10 - o + 7 10 o o + 7 9 o o o 7 11 o o o 8 9 o + o 8 9 + + o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "P6_3/mmc\nCd (2d) [Sm]1234[Sm]567[Sm]891[Cd]1%1045[Sm]45%11[Sm@@]%122[Sm@@]34[Sm@]27[Sm@]36[Sm@]48[Sm@]9%12[Sm]154[Sm]%10%1123\nSm (6h) [Cd@@]123[Sm@@]45[Sm@@]61[Sm@@]17[Sm@@]85[Sm]59%10[Sm]%1134[Sm]34%125[Sm]5%132[Cd]613[Sm]%12%13([Cd]9%1145)[Cd@]78%10", + "composition": "Cd2Sm6", + "cif_symmetrized": "data_Sm3Cd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.09\n_cell_length_b 7.09\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sm3Cd\n_chemical_formula_sum 'Sm6 Cd2'\n_cell_volume 242.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 6 0.17 0.35 0.25 1.0\n Cd Cd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sm3Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09\n_cell_length_b 7.09\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3Cd\n_chemical_formula_sum 'Sm6 Cd2'\n_cell_volume 242.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.17 0.35 0.25 1.0\n Sm Sm1 1 0.65 0.83 0.25 1.0\n Sm Sm2 1 0.17 0.83 0.25 1.0\n Sm Sm3 1 0.83 0.65 0.75 1.0\n Sm Sm4 1 0.35 0.17 0.75 1.0\n Sm Sm5 1 0.83 0.17 0.75 1.0\n Cd Cd6 1 0.33 0.67 0.75 1.0\n Cd Cd7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sm\nSm 1 3.4\nSm 2 3.4 1 60\nSm 2 3.5 1 90 3 127\nSm 4 3.4 1 46 2 180\nSm 4 3.4 5 60 1 -127\nCd 2 3.4 1 60 3 71\nCd 4 3.4 6 60 5 -71", + "mbid": "mb-log-kvrh-09945", + "atom_sequences": "Sm Sm Sm Sm Sm Sm Cd Cd", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sm Sm Cd Cd 7.09 7.09 5.56 90 90 120", + "crystal_text_llm": "7.1 7.1 5.6\n90 90 120\nSm\n0.17 0.35 0.25\nSm\n0.65 0.83 0.25\nSm\n0.17 0.83 0.25\nSm\n0.83 0.65 0.75\nSm\n0.35 0.17 0.75\nSm\n0.83 0.17 0.75\nCd\n0.33 0.67 0.75\nCd\n0.67 0.33 0.25", + "slices": "Sm Sm Sm Sm Sm Sm Cd Cd 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "R-3m\nMn (1a) [N][Mn]([N])([N])([N])([N])[N]\nC (1b) [N]C#N\nN (2c) [C]#N", + "composition": "CMnN2", + "cif_symmetrized": "data_MnCN2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 14.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MnCN2\n_chemical_formula_sum 'Mn3 C3 N6'\n_cell_volume 141.12\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.0 0.0 1.0\n C C1 3 -0.0 -0.0 0.5 1.0\n N N2 6 0.0 0.0 0.41 1.0\n", + "cif_p1": "data_MnCN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 37.99\n_cell_angle_beta 37.99\n_cell_angle_gamma 37.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCN2\n_chemical_formula_sum 'Mn1 C1 N2'\n_cell_volume 47.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn3 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n N N1 1 0.41 0.41 0.41 1.0\n N N2 1 0.59 0.59 0.59 1.0\n", + "zmatrix": "Mn\nC 1 7.2\nN 2 1.2 1 0\nN 2 1.2 3 180 1 90", + "mbid": "mb-log-kvrh-09947", + "atom_sequences": "Mn C N N", + "atom_sequences_plusplus": "Mn C N N 5.17 5.17 5.17 37 37 37", + "crystal_text_llm": "5.2 5.2 5.2\n37 37 37\nMn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50\nN\n0.41 0.41 0.41\nN\n0.59 0.59 0.59", + "slices": "Mn C N N 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 o o o " + }, + { + "local_env": "P6_3mc\nO (2b) [Mn]O[Mn].[Mn].[Mn]\nMn (2b) [O][Mn]([O])([O])[O]", + "composition": "Mn2O2", + "cif_symmetrized": "data_MnO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural MnO\n_chemical_formula_sum 'Mn2 O2'\n_cell_volume 57.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.33 0.67 0.5 1.0\n O O1 2 0.33 0.67 0.11 1.0\n", + "cif_p1": "data_MnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnO\n_chemical_formula_sum 'Mn2 O2'\n_cell_volume 57.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.33 0.67 0.5 1.0\n Mn Mn1 1 0.67 0.33 1.0 1.0\n O O2 1 0.33 0.67 0.11 1.0\n O O3 1 0.67 0.33 0.61 1.0\n", + "zmatrix": "Mn\nMn 1 3.4\nO 1 2.1 2 144\nO 2 2.1 1 36 3 0", + "mbid": "mb-log-kvrh-09952", + "atom_sequences": "Mn Mn O O", + "atom_sequences_plusplus": "Mn Mn O O 3.48 3.48 5.47 90 90 120", + "crystal_text_llm": "3.5 3.5 5.5\n90 90 120\nMn\n0.33 0.67 0.50\nMn\n0.67 0.33 1.00\nO\n0.33 0.67 0.11\nO\n0.67 0.33 0.61", + "slices": "Mn Mn O O 0 3 - o o 0 3 o + o 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o + 1 2 o - + 1 2 + o + " + }, + { + "local_env": "I4/mmm\nMn (1a) [O][Mn]([O])([O])[O]\nO (2c) [Mn]O[Mn]12([Sr][Sr]2)[Sr][Sr]1\nMn (2d) [As]12[Mn]3[Mn]456782[Mn]1[As]5[Mn]7[As]6[Mn]8[As]34\nAs (2e) [Mn]1[Mn]2[Mn]3[Mn]1[As]23.[Sr]1[Sr][Mn]21[Sr][Sr]2\nSr (2e) [O][Sr][O].[O].[O].[As].[As].[As].[As]", + "composition": "As2Mn3O2Sr2", + "cif_symmetrized": "data_Sr2Mn3(AsO)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 19.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2Mn3(AsO)2\n_chemical_formula_sum 'Sr4 Mn6 As4 O4'\n_cell_volume 348.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.42 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n Mn Mn2 2 0.0 0.0 0.0 1.0\n As As3 4 0.0 0.0 0.17 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2Mn3(AsO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 10.13\n_cell_angle_alpha 102.09\n_cell_angle_beta 102.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Mn3(AsO)2\n_chemical_formula_sum 'Sr2 Mn3 As2 O2'\n_cell_volume 174.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.58 0.58 0.17 1.0\n Sr Sr8 1 0.42 0.42 0.83 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n Mn Mn4 1 0.25 0.75 0.5 1.0\n As As5 1 0.17 0.17 0.33 1.0\n As As6 1 0.83 0.83 0.67 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 7.1\nMn 1 3.4 2 93\nMn 1 3.8 2 23 3 -90\nMn 4 3.0 2 67 1 0\nAs 5 2.7 4 56 3 25\nAs 4 2.7 5 56 2 -68\nO 3 2.1 1 52 6 116\nO 3 2.1 1 52 8 129", + "mbid": "mb-log-kvrh-09955", + "atom_sequences": "Sr Sr Mn Mn Mn As As O O", + "atom_sequences_plusplus": "Sr Sr Mn Mn Mn As As O O 4.24 4.24 10.13 102 102 90", + "crystal_text_llm": "4.2 4.2 10.1\n102 102 89\nSr\n0.58 0.58 0.17\nSr\n0.42 0.42 0.83\nMn\n0.00 0.00 0.00\nMn\n0.75 0.25 0.50\nMn\n0.25 0.75 0.50\nAs\n0.17 0.17 0.33\nAs\n0.83 0.83 0.67\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sr Sr Mn Mn Mn As As O O 0 8 o o o 0 8 o + o 0 7 o o o 0 7 + o o 0 1 o o - 1 7 o o + 1 7 + o + 1 8 o o + 1 8 o + + 2 7 o o o 2 7 o - o 2 8 - o o 2 8 o o o 2 5 o o o 2 6 - - - 3 5 o o o 3 5 + o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 6 o - o 3 6 o o o 4 5 o o o 4 5 o + o 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Pm-3m\nMn (1a) [Mn]1234567[Co]89%10[Co]%11%126[Co]6%132[Co]24%11[Co]4%113[Co]352[Co]21([Co]78%123)[Co@@]1%10[Co@]96[Co@@]%13%11[Co@@]421\nCo (3c) [Co@@]123[Co@]45[Mn@@]63[Co]378[Mn@@]92[Co@@]21[Co@]15[Mn]5%104[Co]467[Co]6785[Mn]521[Co]396[Co]%10475", + "composition": "Co3Mn", + "cif_symmetrized": "data_MnCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnCo3\n_chemical_formula_sum 'Mn1 Co3'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MnCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCo3\n_chemical_formula_sum 'Mn1 Co3'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Mn\nCo 1 2.5\nCo 1 2.5 2 60\nCo 1 2.5 2 60 3 71", + "mbid": "mb-log-kvrh-09957", + "atom_sequences": "Mn Co Co Co", + "atom_sequences_plusplus": "Mn Co Co Co 3.5 3.5 3.5 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nMn\n0.00 0.00 0.00\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50", + "slices": "Mn Co Co Co 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pnma\nRh (4b) [O][Rh]([O])([O])([O])([O])[O]\nO (4c) O1[Rh][Bi][Rh]1.[Bi]\nBi (4c) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nO (8d) [Bi][Rh]1O[Rh]([Bi]1)[Bi]", + "composition": "Bi4O12Rh4", + "cif_symmetrized": "data_BiRhO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.92\n_cell_length_b 7.81\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BiRhO3\n_chemical_formula_sum 'Bi4 Rh4 O12'\n_cell_volume 251.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.07 0.25 0.98 1.0\n Rh Rh1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.55 0.17 1.0\n O O3 4 0.05 0.75 0.62 1.0\n", + "cif_p1": "data_BiRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.92\n_cell_length_c 7.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiRhO3\n_chemical_formula_sum 'Bi4 Rh4 O12'\n_cell_volume 251.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.02 0.93 0.75 1.0\n Bi Bi1 1 0.48 0.43 0.75 1.0\n Bi Bi2 1 0.98 0.07 0.25 1.0\n Bi Bi3 1 0.52 0.57 0.25 1.0\n Rh Rh4 1 0.0 0.5 0.5 1.0\n Rh Rh5 1 0.0 0.5 0.0 1.0\n Rh Rh6 1 0.5 0.0 0.5 1.0\n Rh Rh7 1 0.5 0.0 0.0 1.0\n O O8 1 0.67 0.31 0.05 1.0\n O O9 1 0.67 0.31 0.45 1.0\n O O10 1 0.33 0.69 0.95 1.0\n O O11 1 0.88 0.55 0.75 1.0\n O O12 1 0.83 0.81 0.05 1.0\n O O13 1 0.83 0.81 0.45 1.0\n O O14 1 0.38 0.95 0.25 1.0\n O O15 1 0.62 0.05 0.75 1.0\n O O16 1 0.33 0.69 0.55 1.0\n O O17 1 0.17 0.19 0.95 1.0\n O O18 1 0.17 0.19 0.55 1.0\n O O19 1 0.12 0.45 0.25 1.0\n", + "zmatrix": "Bi\nBi 1 3.9\nBi 2 5.2 1 131\nBi 3 3.9 2 49 1 0\nRh 1 3.2 2 54 4 51\nRh 4 3.4 5 69 3 110\nRh 2 3.2 3 37 4 103\nRh 3 3.3 4 65 7 82\nO 8 2.1 4 31 3 -64\nO 7 2.1 4 31 2 -58\nO 2 2.3 1 44 5 -150\nO 2 2.3 10 73 11 -73\nO 4 2.7 9 74 10 124\nO 4 2.7 12 39 10 -151\nO 4 2.4 13 72 14 76\nO 7 2.1 2 48 10 118\nO 5 2.1 2 45 4 -50\nO 2 2.7 16 72 11 -40\nO 5 2.1 7 18 2 -97\nO 5 2.1 6 20 4 -31", + "mbid": "mb-log-kvrh-09963", + "atom_sequences": "Bi Bi Bi Bi Rh Rh Rh Rh O O O O O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi Bi Bi Rh Rh Rh Rh O O O O O O O O O O O O 5.44 5.92 7.81 90 90 90", + "crystal_text_llm": "5.4 5.9 7.8\n90 90 90\nBi\n0.02 0.93 0.75\nBi\n0.48 0.43 0.75\nBi\n0.98 0.07 0.25\nBi\n0.52 0.57 0.25\nRh\n0.00 0.50 0.50\nRh\n0.00 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.50 0.00 0.00\nO\n0.67 0.31 0.05\nO\n0.67 0.31 0.45\nO\n0.33 0.69 0.95\nO\n0.88 0.55 0.75\nO\n0.83 0.81 0.05\nO\n0.83 0.81 0.45\nO\n0.38 0.95 0.25\nO\n0.62 0.05 0.75\nO\n0.33 0.69 0.55\nO\n0.17 0.19 0.95\nO\n0.17 0.19 0.55\nO\n0.12 0.45 0.25", + "slices": "Bi Bi Bi Bi Rh Rh Rh Rh O O O O O O O O O O O O 0 13 - o o 0 12 - o + 0 11 - o o 0 15 - + o 0 16 o o o 0 10 o o o 0 18 o + o 0 17 o + o 1 18 o o o 1 17 o o o 1 16 o o o 1 10 o o o 1 9 o o o 1 8 o o + 1 15 o o o 1 11 o o o 2 12 o - o 2 13 o - o 2 8 o o o 2 9 o o o 2 14 + - o 2 17 + o - 2 19 + o o 2 18 + o o 3 19 o o o 3 10 o o - 3 16 o o o 3 14 o o o 3 8 o o o 3 9 o o o 3 12 o o o 3 13 o o o 4 9 - o o 4 13 - o o 4 11 - o o 4 19 o o o 4 18 o o o 4 16 o o o 5 8 - o o 5 11 - o - 5 12 - o o 5 17 o o - 5 19 o o o 5 10 o o - 6 14 o - o 6 16 o - o 6 18 o o o 6 13 o - o 6 9 o o o 6 15 o o o 7 10 o - - 7 14 o - o 7 17 o o - 7 12 o - o 7 15 o o - 7 8 o o o " + }, + { + "local_env": "C2\nV (1a) [O][V](F)(F)(F)(F)[O]\nO (1a) [V]O[V]\nF (2c) [O][V](=O)F.[O][V][O]", + "composition": "F2OV", + "cif_symmetrized": "data_VOF2\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 3.09\n_cell_length_b 9.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural VOF2\n_chemical_formula_sum 'V2 O2 F4'\n_cell_volume 111.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.96 1.0\n O O1 2 0.0 0.0 0.51 1.0\n F F2 4 0.0 0.37 0.51 1.0\n", + "cif_p1": "data_VOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 5.43\n_cell_length_c 3.09\n_cell_angle_alpha 72.81\n_cell_angle_beta 90.01\n_cell_angle_gamma 69.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF2\n_chemical_formula_sum 'V1 O1 F2'\n_cell_volume 55.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.04 0.99 1.0 1.0\n O O1 1 0.49 0.99 1.0 1.0\n F F2 1 0.85 0.25 0.36 1.0\n F F3 1 0.11 0.74 0.63 1.0\n", + "zmatrix": "V\nO 1 1.7\nF 2 4.8 1 90\nF 1 2.0 2 96 3 -10", + "mbid": "mb-log-kvrh-09968", + "atom_sequences": "V O F F", + "atom_sequences_plusplus": "V O F F 3.73 5.43 3.09 72 90 69", + "crystal_text_llm": "3.7 5.4 3.1\n72 90 69\nV\n0.04 0.99 1.00\nO\n0.49 0.99 1.00\nF\n0.85 0.25 0.36\nF\n0.11 0.74 0.63", + "slices": "V O F F 0 3 o o o 0 3 o o + 0 1 - o o 0 1 o o o 0 2 - + o 0 2 - + + " + }, + { + "local_env": "R3m\nSe (1a) [Ni][Se][Ni].[Ni].[Ag]\nSe (1a) [Ni][Se][Ni].[Ni].[Ag].[Ag].[Ag]\nAg (1a) [Se][Ag]([Se])([Se])[Se]\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]", + "composition": "AgNiSe2", + "cif_symmetrized": "data_NiAgSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 20.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural NiAgSe2\n_chemical_formula_sum 'Ni3 Ag3 Se6'\n_cell_volume 238.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 1.0 1.0\n Ag Ag1 3 0.0 0.0 0.15 1.0\n Se Se2 3 0.0 0.0 0.27 1.0\n Se Se3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_NiAgSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.23\n_cell_angle_alpha 75.42\n_cell_angle_beta 75.42\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAgSe2\n_chemical_formula_sum 'Ni1 Ag1 Se2'\n_cell_volume 79.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 1.0 0.01 1.0\n Ag Ag1 1 0.15 0.15 0.55 1.0\n Se Se2 1 0.27 0.27 0.18 1.0\n Se Se3 1 0.73 0.73 0.82 1.0\n", + "zmatrix": "Ni\nAg 1 5.6\nSe 2 2.6 1 48\nSe 2 4.6 1 66 3 -180", + "mbid": "mb-log-kvrh-09973", + "atom_sequences": "Ni Ag Se Se", + "atom_sequences_plusplus": "Ni Ag Se Se 3.64 3.64 7.23 75 75 60", + "crystal_text_llm": "3.6 3.6 7.2\n75 75 60\nNi\n1.00 1.00 0.01\nAg\n0.15 0.15 0.55\nSe\n0.27 0.27 0.18\nSe\n0.73 0.73 0.82", + "slices": "Ni Ag Se Se 0 3 o o - 0 3 + o - 0 3 o + - 0 2 + o o 0 2 o + o 0 2 + + o 0 1 + + - 1 3 - - o 1 3 - o o 1 3 o - o 1 2 o o o " + }, + { + "local_env": "P1\nO (1a) [Cu]O[Cu].[Cu]\nO (1a) [Cu]O[Cu].[Cu]\nO (1a) [Cu]O[Cu].[Cu]\nO (1a) [Cu]O[Cu].[Na].[Cu]\nCu (1a) [O][Cu]([O])([O])[O]\nCu (1a) [O][Cu]([O])([O])[O]\nCu (1a) [O][Cu]([O])([O])[O]\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Cu3NaO4", + "cif_symmetrized": "data_NaCu3O4\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 10.84\n_cell_length_b 5.46\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural NaCu3O4\n_chemical_formula_sum 'Na2 Cu6 O8'\n_cell_volume 207.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+5/369, -y, z'\n 3 'x, -y, z'\n 4 '-x+5/369, y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+398/775, -y+1/2, z'\n 7 'x+1/2, -y+1/2, z'\n 8 '-x+398/775, y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.01 0.0 0.5 1.0\n Cu Cu1 4 0.25 0.0 0.01 1.0\n Cu Cu2 2 0.0 0.5 0.99 1.0\n O O3 8 0.13 0.26 1.0 1.0\n", + "cif_p1": "data_NaCu3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 6.08\n_cell_length_c 3.51\n_cell_angle_alpha 89.93\n_cell_angle_beta 89.98\n_cell_angle_gamma 63.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCu3O4\n_chemical_formula_sum 'Na1 Cu3 O4'\n_cell_volume 103.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.51 1.0 1.0\n Cu Cu2 1 0.76 0.48 0.99 1.0\n Cu Cu3 1 0.5 1.0 0.01 1.0\n O O4 1 0.39 0.74 0.99 1.0\n O O5 1 0.87 0.73 0.99 1.0\n O O6 1 0.13 0.26 0.0 1.0\n O O7 1 0.61 0.26 0.99 1.0\n", + "zmatrix": "Na\nCu 1 4.3\nCu 2 2.7 1 126\nCu 3 4.4 2 88 1 97\nO 2 1.9 3 44 4 -51\nO 3 1.9 5 86 4 61\nO 1 2.6 2 66 5 -11\nO 3 1.9 2 44 5 -179", + "mbid": "mb-log-kvrh-09974", + "atom_sequences": "Na Cu Cu Cu O O O O", + "atom_sequences_plusplus": "Na Cu Cu Cu O O O O 5.46 6.08 3.51 89 89 63", + "crystal_text_llm": "5.5 6.1 3.5\n89 89 63\nNa\n0.00 0.00 0.50\nCu\n0.24 0.51 1.00\nCu\n0.76 0.48 0.99\nCu\n0.50 1.00 0.01\nO\n0.39 0.74 0.99\nO\n0.87 0.73 0.99\nO\n0.13 0.26 0.00\nO\n0.61 0.26 0.99", + "slices": "Na Cu Cu Cu O O O O 0 1 o - - 0 1 o - o 0 3 - - o 0 3 o - o 0 5 - - - 0 5 - - o 0 7 - o - 0 7 - o o 0 2 - o - 0 2 - o o 0 4 o - - 0 4 o - o 0 6 o o o 0 6 o o + 1 6 o o + 1 5 - o o 1 7 o o o 1 4 o o o 2 7 o o o 2 4 o o o 2 6 + o + 2 5 o o o 3 4 o o - 3 6 o + o 3 5 o o - 3 7 o + - " + }, + { + "local_env": "P2_1/m\nO (2e) [Fe]O[Fe].[Fe].[Fe]\nH (2e) [OH]\nO (2e) [OH]\nFe (2e) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2H2O4", + "cif_symmetrized": "data_FeHO2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 3.12\n_cell_length_b 4.02\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 79.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.18 0.25 0.36 1.0\n H H1 2 0.48 0.75 0.99 1.0\n O O2 2 0.21 0.75 0.43 1.0\n O O3 2 0.41 0.75 0.84 1.0\n", + "cif_p1": "data_FeHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 6.53\n_cell_length_c 6.58\n_cell_angle_alpha 152.45\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 79.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.82 0.18 1.0\n Fe Fe1 1 0.75 0.18 0.82 1.0\n H H2 1 0.25 0.51 0.52 1.0\n H H3 1 0.75 0.49 0.48 1.0\n O O4 1 0.25 0.21 0.79 1.0\n O O5 1 0.75 0.79 0.21 1.0\n O O6 1 0.25 0.43 0.59 1.0\n O O7 1 0.75 0.57 0.41 1.0\n", + "zmatrix": "Fe\nFe 1 8.4\nH 1 4.1 2 14\nH 3 2.0 2 66 1 0\nO 2 2.0 3 52 4 -177\nO 1 2.0 4 52 3 177\nO 3 1.0 4 92 5 0\nO 4 1.0 3 92 6 0", + "mbid": "mb-log-kvrh-09980", + "atom_sequences": "Fe Fe H H O O O O", + "atom_sequences_plusplus": "Fe Fe H H O O O O 4.02 6.53 6.58 152 90 90", + "crystal_text_llm": "4.0 6.5 6.6\n152 90 90\nFe\n0.25 0.82 0.18\nFe\n0.75 0.18 0.82\nH\n0.25 0.51 0.52\nH\n0.75 0.49 0.48\nO\n0.25 0.21 0.79\nO\n0.75 0.79 0.21\nO\n0.25 0.43 0.59\nO\n0.75 0.57 0.41", + "slices": "Fe Fe H H O O O O 0 5 - o o 0 5 o o o 0 6 o o - 0 6 o + o 0 4 o o - 0 4 o + o 1 4 o o o 1 4 + o o 1 5 o - o 1 5 o o + 1 7 o - o 1 7 o o + 2 6 o o o 3 7 o o o " + }, + { + "local_env": "P6/mmm\nYb (1a) [Ga]12[Ga]([Yb]32[Ga]2[Ga]3[Ga]3[Yb]45[Ga]2[Ga]4[Ga]35)[Ga]2[Yb]34[Ga]1[Ga]3[Ga]24\nGa (2d) [Yb][Yb][Ga]([Ga]1[Ga]2[Yb]3[Ga]1[Yb]23)[Yb][Yb]", + "composition": "Ga2Yb", + "cif_symmetrized": "data_YbGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YbGa2\n_chemical_formula_sum 'Yb1 Ga2'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_YbGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbGa2\n_chemical_formula_sum 'Yb1 Ga2'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.67 0.33 0.5 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Yb\nGa 1 3.2\nGa 2 2.6 1 66", + "mbid": "mb-log-kvrh-09982", + "atom_sequences": "Yb Ga Ga", + "atom_sequences_plusplus": "Yb Ga Ga 4.43 4.43 3.74 90 90 120", + "crystal_text_llm": "4.4 4.4 3.7\n90 90 120\nYb\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", + "slices": "Yb Ga Ga 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Pm\nF (1a) F[Fe](F)F.[O][Fe]F.[O][Fe]F\nF (1a) F[Fe].[Fe].[Fe]\nO (1a) [Fe]O[Fe].[Fe]\nO (1a) [Fe]O[Fe].[Fe]\nFe (1a) [O][Fe](F)(F)(F)(F)[O]\nFe (1a) [O][Fe](F)(F)([O])([O])[O]\nF (1b) F[Fe](F)F.[O][Fe][O].[O][Fe][O]\nO (1b) [Fe]O[Fe].[Fe]\nO (1b) [Fe]O[Fe].[Fe]\nFe (1b) [O][Fe](F)(F)(F)([O])[O]\nFe (1b) [O][Fe](F)(F)(F)([O])[O]\nF (1b) [O][Fe](F)(F)[O].F[Fe](F)F.F[Fe]F", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M Pm\n_cell_length_a 4.75\n_cell_length_b 3.12\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 6\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.0 0.49 1.0\n Fe Fe1 1 0.02 0.0 0.99 1.0\n Fe Fe2 1 0.45 0.5 0.74 1.0\n Fe Fe3 1 0.52 0.5 0.28 1.0\n O O4 1 0.19 0.5 0.91 1.0\n O O5 1 0.19 0.5 0.4 1.0\n O O6 1 0.29 0.0 0.65 1.0\n O O7 1 0.7 0.0 0.35 1.0\n F F8 1 0.3 0.0 0.15 1.0\n F F9 1 0.69 0.0 0.85 1.0\n F F10 1 0.8 0.5 0.6 1.0\n F F11 1 0.8 0.5 0.09 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 9.44\n_cell_length_c 3.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.99 0.0 1.0\n Fe Fe1 1 0.02 0.49 0.0 1.0\n Fe Fe2 1 0.52 0.28 0.5 1.0\n Fe Fe3 1 0.45 0.74 0.5 1.0\n O O4 1 0.19 0.4 0.5 1.0\n O O5 1 0.19 0.91 0.5 1.0\n O O6 1 0.29 0.65 0.0 1.0\n O O7 1 0.7 0.35 0.0 1.0\n F F8 1 0.3 0.15 0.0 1.0\n F F9 1 0.69 0.85 0.0 1.0\n F F10 1 0.8 0.09 0.5 1.0\n F F11 1 0.8 0.6 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 4.7\nFe 2 3.5 1 125\nFe 1 3.5 2 47 3 -4\nO 3 1.9 2 27 4 73\nO 1 1.9 4 28 2 124\nO 4 1.9 2 28 5 143\nO 3 1.9 5 99 7 -20\nF 3 2.2 8 80 5 86\nF 4 2.2 7 80 6 -86\nF 3 2.2 9 82 8 -91\nF 4 2.1 10 83 8 40", + "mbid": "mb-log-kvrh-09985", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 4.75 9.44 3.12 90 90 90", + "crystal_text_llm": "4.8 9.4 3.1\n90 90 90\nFe\n0.02 0.99 0.00\nFe\n0.02 0.49 0.00\nFe\n0.52 0.28 0.50\nFe\n0.45 0.74 0.50\nO\n0.19 0.40 0.50\nO\n0.19 0.91 0.50\nO\n0.29 0.65 0.00\nO\n0.70 0.35 0.00\nF\n0.30 0.15 0.00\nF\n0.69 0.85 0.00\nF\n0.80 0.09 0.50\nF\n0.80 0.60 0.50", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 9 - o o 0 10 - + - 0 10 - + o 0 5 o o - 0 5 o o o 0 8 o + o 1 7 - o o 1 11 - o - 1 11 - o o 1 4 o o - 1 4 o o o 1 6 o o o 2 8 o o o 2 8 o o + 2 4 o o o 2 10 o o o 2 7 o o o 2 7 o o + 3 6 o o o 3 6 o o + 3 5 o o o 3 11 o o o 3 9 o o o 3 9 o o + 5 10 - + o " + }, + { + "local_env": "Pm-3m\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ti]O[Ti]", + "composition": "CaO3Ti", + "cif_symmetrized": "data_CaTiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca1 Ti1 O3'\n_cell_volume 58.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca1 Ti1 O3'\n_cell_volume 58.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca3 1 0.5 0.5 0.5 1.0\n Ti Ti4 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.0 0.0 0.5 1.0\n O O2 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ca\nTi 1 3.4\nO 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 4 90 1 45", + "mbid": "mb-log-kvrh-10002", + "atom_sequences": "Ca Ti O O O", + "atom_sequences_plusplus": "Ca Ti O O O 3.89 3.89 3.89 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nCa\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.00 0.00", + "slices": "Ca Ti O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Pa-3\nCd (4b) [O][Cd]([O])([O])([O])([O])[O]\nO (8c) [O][O]", + "composition": "Cd4O8", + "cif_symmetrized": "data_CdO2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural CdO2\n_chemical_formula_sum 'Cd4 O8'\n_cell_volume 157.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.5 1.0\n O O1 8 0.08 0.08 0.08 1.0\n", + "cif_p1": "data_CdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdO2\n_chemical_formula_sum 'Cd4 O8'\n_cell_volume 157.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd8 1 0.5 0.0 0.0 1.0\n Cd Cd9 1 0.0 0.0 0.5 1.0\n Cd Cd10 1 0.0 0.5 0.0 1.0\n Cd Cd11 1 0.5 0.5 0.5 1.0\n O O0 1 0.08 0.42 0.58 1.0\n O O1 1 0.42 0.58 0.08 1.0\n O O2 1 0.58 0.08 0.42 1.0\n O O3 1 0.92 0.92 0.92 1.0\n O O4 1 0.08 0.08 0.08 1.0\n O O5 1 0.42 0.92 0.58 1.0\n O O6 1 0.58 0.42 0.92 1.0\n O O7 1 0.92 0.58 0.42 1.0\n", + "zmatrix": "Cd\nCd 1 3.8\nCd 1 3.8 2 60\nCd 1 3.8 2 60 3 71\nO 2 2.3 4 36 3 -73\nO 3 2.3 4 36 1 -73\nO 4 2.3 1 36 2 73\nO 4 3.9 5 124 6 134\nO 1 2.3 2 36 3 -36\nO 4 2.3 5 88 6 88\nO 4 2.3 7 88 5 88\nO 4 2.3 6 88 7 88", + "mbid": "mb-log-kvrh-10004", + "atom_sequences": "Cd Cd Cd Cd O O O O O O O O", + "atom_sequences_plusplus": "Cd Cd Cd Cd O O O O O O O O 5.4 5.4 5.4 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nCd\n0.50 0.00 0.00\nCd\n0.00 0.00 0.50\nCd\n0.00 0.50 0.00\nCd\n0.50 0.50 0.50\nO\n0.08 0.42 0.58\nO\n0.42 0.58 0.08\nO\n0.58 0.08 0.42\nO\n0.92 0.92 0.92\nO\n0.08 0.08 0.08\nO\n0.42 0.92 0.58\nO\n0.58 0.42 0.92\nO\n0.92 0.58 0.42", + "slices": "Cd Cd Cd Cd O O O O O O O O 0 9 o - - 0 5 o - o 0 8 o o o 0 7 o - - 0 10 o o - 0 6 o o o 1 11 - - o 1 7 - - o 1 6 - o o 1 9 o - o 1 8 o o o 1 4 o o o 2 10 - o - 2 7 - o - 2 11 - o o 2 4 o o - 2 8 o o o 2 5 o o o 3 4 o o o 3 5 o o o 3 9 o o o 3 6 o o o 3 10 o o o 3 11 o o o 4 11 - o o 5 10 o o - 6 9 o - o 7 8 + + + " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nO (6f) [Fe]O[Fe].[Na][Na]", + "composition": "Fe2Na2O6", + "cif_symmetrized": "data_NaFeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NaFeO3\n_chemical_formula_sum 'Na6 Fe6 O18'\n_cell_volume 355.03\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.36 1.0\n Fe Fe1 6 0.0 0.0 0.16 1.0\n O O2 18 0.01 0.61 0.43 1.0\n", + "cif_p1": "data_NaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 6.04\n_cell_length_c 5.09\n_cell_angle_alpha 114.9\n_cell_angle_beta 60.0\n_cell_angle_gamma 114.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeO3\n_chemical_formula_sum 'Na2 Fe2 O6'\n_cell_volume 118.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.64 0.92 0.64 1.0\n Na Na1 1 0.36 0.08 0.36 1.0\n Fe Fe2 1 0.16 0.49 0.16 1.0\n Fe Fe3 1 0.84 0.51 0.84 1.0\n O O4 1 0.04 0.3 0.44 1.0\n O O5 1 0.56 0.7 0.18 1.0\n O O6 1 0.18 0.7 0.96 1.0\n O O7 1 0.82 0.3 0.04 1.0\n O O8 1 0.44 0.3 0.82 1.0\n O O9 1 0.96 0.7 0.56 1.0\n", + "zmatrix": "Na\nNa 1 4.4\nFe 2 3.6 1 54\nFe 1 3.6 2 54 3 180\nO 3 1.9 2 33 1 -95\nO 3 1.9 1 31 5 -132\nO 1 2.3 5 49 6 163\nO 2 2.3 6 49 5 163\nO 4 1.9 2 31 7 61\nO 4 1.9 1 33 9 126", + "mbid": "mb-log-kvrh-10031", + "atom_sequences": "Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Fe Fe O O O O O O 5.09 6.04 5.09 114 60 114", + "crystal_text_llm": "5.1 6.0 5.1\n114 59 114\nNa\n0.64 0.92 0.64\nNa\n0.36 0.08 0.36\nFe\n0.16 0.49 0.16\nFe\n0.84 0.51 0.84\nO\n0.04 0.30 0.44\nO\n0.56 0.70 0.18\nO\n0.18 0.70 0.96\nO\n0.82 0.30 0.04\nO\n0.44 0.30 0.82\nO\n0.96 0.70 0.56", + "slices": "Na Na Fe Fe O O O O O O 0 5 o o o 0 6 o o o 0 8 o + o 0 9 o o o 0 4 + + o 0 7 o + + 1 6 o - - 1 9 - - o 1 4 o o o 1 5 o - o 1 7 o o o 1 8 o o o 2 7 - o o 2 4 o o o 2 6 o o - 2 9 - o o 2 8 o o - 2 5 o o o 3 8 o o o 3 5 o o + 3 4 + o o 3 7 o o + 3 9 o o o 3 6 + o o " + }, + { + "local_env": "Cmmm\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nO (2g) [Mn]O[Co].[Mn]\nO (2j) [O][Co]1([O])O[Co](O1)([O])[O].[Mn]", + "composition": "CoMnO4", + "cif_symmetrized": "data_MnCoO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.13\n_cell_length_b 6.19\n_cell_length_c 2.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn2 Co2 O8'\n_cell_volume 110.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.5 1.0\n Co Co1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.31 0.5 1.0\n O O3 4 0.2 0.0 0.0 1.0\n", + "cif_p1": "data_MnCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 4.35\n_cell_length_c 5.24\n_cell_angle_alpha 90.38\n_cell_angle_beta 108.41\n_cell_angle_gamma 33.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 55.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.51 0.01 1.0\n Co Co1 1 0.5 0.01 0.51 1.0\n O O2 1 0.19 0.13 0.7 1.0\n O O3 1 0.2 0.01 0.21 1.0\n O O4 1 0.8 0.01 0.8 1.0\n O O5 1 0.81 0.89 0.31 1.0\n", + "zmatrix": "Mn\nCo 1 3.4\nO 2 1.9 1 154\nO 2 1.8 3 90 1 -90\nO 2 1.8 3 90 4 180\nO 1 3.3 5 81 2 171", + "mbid": "mb-log-kvrh-10034", + "atom_sequences": "Mn Co O O O O", + "atom_sequences_plusplus": "Mn Co O O O O 5.24 4.35 5.24 90 108 33", + "crystal_text_llm": "5.2 4.4 5.2\n90 108 33\nMn\n0.50 0.51 0.01\nCo\n0.50 0.01 0.51\nO\n0.19 0.13 0.70\nO\n0.20 0.01 0.21\nO\n0.80 0.01 0.80\nO\n0.81 0.89 0.31", + "slices": "Mn Co O O O O 0 4 o o - 0 4 - + - 0 5 o - o 0 3 + o o 0 3 o + o 0 2 o + - 1 3 o o o 1 2 o o o 1 2 + - o 1 5 - o o 1 5 o - o 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Co]12[Ge]3[Co]456[Ge@]72[Co@@]28[Cr]9%10%11[Ge@@]%121[Co@@]13[Cr]3%13%145[Cr]47%10[Co]49%12[Ge@@]1%13[Co@]%14([Ge@]623)[Ge@@]8%114\nCo (2c) [Cr]1[Ge@]23[Cr]4[Ge@@]56[Cr]781[Co]1935[Ge@]37[Cr@]46[Ge@@]49[Cr@]52[Ge@]81[Cr@]345\nGe (2d) [Co]12[Cr@]34[Cr@]56[Co]783[Cr@]32[Co]29%10[Cr@]%111[Co]145[Cr@]2%11[Co@@]6([Cr@@]739)[Ge@@]8%101", + "composition": "Co2Cr2Ge2", + "cif_symmetrized": "data_CrCoGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CrCoGe\n_chemical_formula_sum 'Cr2 Co2 Ge2'\n_cell_volume 74.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Co Co1 2 0.33 0.67 0.25 1.0\n Ge Ge2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_CrCoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCoGe\n_chemical_formula_sum 'Cr2 Co2 Ge2'\n_cell_volume 74.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.5 1.0\n Cr Cr1 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.33 0.67 0.25 1.0\n Co Co3 1 0.67 0.33 0.75 1.0\n Ge Ge4 1 0.67 0.33 0.25 1.0\n Ge Ge5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Cr\nCr 1 2.6\nCo 1 2.7 2 62\nCo 1 2.7 3 81 2 129\nGe 3 2.4 4 47 1 -90\nGe 4 2.4 3 47 1 -90", + "mbid": "mb-log-kvrh-10035", + "atom_sequences": "Cr Cr Co Co Ge Ge", + "atom_sequences_plusplus": "Cr Cr Co Co Ge Ge 4.1 4.1 5.1 90 90 120", + "crystal_text_llm": "4.1 4.1 5.1\n90 90 120\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nCo\n0.33 0.67 0.25\nCo\n0.67 0.33 0.75\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75", + "slices": "Cr Cr Co Co Ge Ge 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o o + 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o - 2 5 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o o + " + }, + { + "local_env": "Imma\nCr (2b) [O][Cr]([O])([O])([O])([O])[O]\nV (2e) [O][V]([O])([O])[O]\nO (4h) [V]O[Cr]\nO (4i) [V]O[Cr].[Cr]", + "composition": "Cr2O8V2", + "cif_symmetrized": "data_VCrO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.8\n_cell_length_b 6.09\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural VCrO4\n_chemical_formula_sum 'V4 Cr4 O16'\n_cell_volume 283.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.25 0.88 1.0\n Cr Cr1 4 0.0 0.0 0.5 1.0\n O O2 8 0.0 0.03 0.75 1.0\n O O3 8 0.23 0.25 0.5 1.0\n", + "cif_p1": "data_VCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 59.76\n_cell_angle_beta 58.42\n_cell_angle_gamma 58.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCrO4\n_chemical_formula_sum 'V2 Cr2 O8'\n_cell_volume 141.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.13 0.12 0.12 1.0\n V V1 1 0.87 0.88 0.88 1.0\n Cr Cr2 1 0.0 0.5 0.5 1.0\n Cr Cr3 1 0.5 0.5 0.5 1.0\n O O4 1 0.22 0.25 0.25 1.0\n O O5 1 0.25 0.27 0.74 1.0\n O O6 1 0.25 0.74 0.27 1.0\n O O7 1 0.22 0.75 0.75 1.0\n O O8 1 0.78 0.25 0.25 1.0\n O O9 1 0.75 0.26 0.73 1.0\n O O10 1 0.75 0.73 0.26 1.0\n O O11 1 0.78 0.75 0.75 1.0\n", + "zmatrix": "V\nV 1 11.0\nCr 1 3.4 2 30\nCr 3 3.0 2 22 1 0\nO 1 1.7 3 27 4 0\nO 3 2.0 4 42 5 91\nO 3 2.0 4 42 6 178\nO 4 2.0 7 86 6 -86\nO 4 2.0 6 94 7 -94\nO 4 2.0 9 86 8 -5\nO 4 2.0 10 83 9 -86\nO 2 1.7 11 19 10 -26", + "mbid": "mb-log-kvrh-10039", + "atom_sequences": "V V Cr Cr O O O O O O O O", + "atom_sequences_plusplus": "V V Cr Cr O O O O O O O O 6.09 5.82 5.82 59 58 58", + "crystal_text_llm": "6.1 5.8 5.8\n59 58 58\nV\n0.13 0.12 0.12\nV\n0.87 0.88 0.88\nCr\n0.00 0.50 0.50\nCr\n0.50 0.50 0.50\nO\n0.22 0.25 0.25\nO\n0.25 0.27 0.74\nO\n0.25 0.74 0.27\nO\n0.22 0.75 0.75\nO\n0.78 0.25 0.25\nO\n0.75 0.26 0.73\nO\n0.75 0.73 0.26\nO\n0.78 0.75 0.75", + "slices": "V V Cr Cr O O O O O O O O 0 6 o - o 0 8 - o o 0 5 o o - 0 4 o o o 1 11 o o o 1 10 o o + 1 7 + o o 1 9 o + o 2 9 - o o 2 10 - o o 2 11 - o o 2 4 o o o 2 5 o o o 2 6 o o o 3 5 o o o 3 6 o o o 3 7 o o o 3 8 o o o 3 9 o o o 3 10 o o o " + }, + { + "local_env": "P6_3/mmc\nCa (2d) [Zn]1[Zn]2[Zn]1[Zn]2.[Zn]1[Zn]2[Zn]1[Zn]2.[Ca]1[Zn]2[Zn]3[Zn]1[Zn]23\nZn (6h) [Ca]1[Zn@]23[Zn@]45[Zn]6783[Zn@@]31[Zn@@]26[Zn@@]58[Zn@@]73[Ca]4.[Zn]1[Ca][Zn][Ca]1", + "composition": "Ca2Zn6", + "cif_symmetrized": "data_CaZn3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaZn3\n_chemical_formula_sum 'Ca2 Zn6'\n_cell_volume 162.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.33 0.67 0.75 1.0\n Zn Zn1 6 0.14 0.29 0.25 1.0\n", + "cif_p1": "data_CaZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn3\n_chemical_formula_sum 'Ca2 Zn6'\n_cell_volume 162.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.33 0.25 1.0\n Ca Ca1 1 0.33 0.67 0.75 1.0\n Zn Zn2 1 0.14 0.29 0.25 1.0\n Zn Zn3 1 0.71 0.86 0.25 1.0\n Zn Zn4 1 0.14 0.86 0.25 1.0\n Zn Zn5 1 0.29 0.14 0.75 1.0\n Zn Zn6 1 0.86 0.14 0.75 1.0\n Zn Zn7 1 0.86 0.71 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.4\nZn 2 3.1 1 47\nZn 2 3.1 1 47 3 -105\nZn 2 3.1 4 71 3 -76\nZn 3 2.8 1 62 2 -64\nZn 1 3.1 6 71 3 -175\nZn 4 2.8 1 62 2 64", + "mbid": "mb-log-kvrh-10040", + "atom_sequences": "Ca Ca Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ca Ca Zn Zn Zn Zn Zn Zn 6.39 6.39 4.6 90 90 120", + "crystal_text_llm": "6.4 6.4 4.6\n90 90 120\nCa\n0.67 0.33 0.25\nCa\n0.33 0.67 0.75\nZn\n0.14 0.29 0.25\nZn\n0.71 0.86 0.25\nZn\n0.14 0.86 0.25\nZn\n0.29 0.14 0.75\nZn\n0.86 0.14 0.75\nZn\n0.86 0.71 0.75", + "slices": "Ca Ca Zn Zn Zn Zn Zn Zn 0 5 o o - 0 5 o o o 0 2 o o o 0 2 + o o 0 4 o - o 0 4 + o o 0 7 o o - 0 7 o o o 0 3 o o o 0 3 o - o 0 6 o o - 0 6 o o o 1 6 - o o 1 6 o + o 1 4 o o o 1 4 o o + 1 5 o + o 1 5 o o o 1 7 - o o 1 7 o o o 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 6 - o - 2 6 - o o 2 3 - - o 2 5 o o - 2 5 o o o 2 4 o - o 3 6 o + - 3 6 o + o 3 7 o o - 3 7 o o o 3 4 + o o 4 7 - o - 4 7 - o o 4 5 o + - 4 5 o + o 5 7 - - o 5 6 - o o 6 7 o - o " + }, + { + "local_env": "I4/mmm\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Nb]O[Nb][Li].[Li].[Li]\nLi (2d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Nb].[Li][Li].[Li][Li]", + "composition": "Li3NbO4", + "cif_symmetrized": "data_Li3NbO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 8.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3NbO4\n_chemical_formula_sum 'Li6 Nb2 O8'\n_cell_volume 149.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Nb Nb2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.0 0.23 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li3NbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 7.87\n_cell_length_c 5.21\n_cell_angle_alpha 29.04\n_cell_angle_beta 55.59\n_cell_angle_gamma 41.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3NbO4\n_chemical_formula_sum 'Li3 Nb1 O4'\n_cell_volume 74.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.75 0.5 0.0 1.0\n Li Li2 1 0.5 0.0 0.0 1.0\n Nb Nb3 1 0.0 0.0 0.0 1.0\n O O4 1 0.23 1.0 0.55 1.0\n O O5 1 0.77 0.0 0.45 1.0\n O O6 1 0.5 0.5 0.5 1.0\n O O7 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 3.0 2 119\nNb 3 2.9 1 119 2 180\nO 2 5.0 1 107 3 -164\nO 1 2.1 2 45 3 47\nO 2 2.2 6 96 5 0\nO 1 2.2 7 54 6 125", + "mbid": "mb-log-kvrh-10061", + "atom_sequences": "Li Li Li Nb O O O O", + "atom_sequences_plusplus": "Li Li Li Nb O O O O 5.89 7.87 5.21 29 55 41", + "crystal_text_llm": "5.9 7.9 5.2\n29 55 41\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nLi\n0.50 0.00 0.00\nNb\n0.00 0.00 0.00\nO\n0.23 1.00 0.55\nO\n0.77 0.00 0.45\nO\n0.50 0.50 0.50\nO\n0.00 0.50 0.50", + "slices": "Li Li Li Nb O O O O 0 4 o - o 0 4 o o - 0 5 - + - 0 5 o o o 0 7 o o o 0 6 o o - 1 5 o o o 1 5 o + - 1 4 o o - 1 4 + - o 1 6 o o o 1 7 + o - 2 6 o - o 2 6 o o - 2 4 o - o 2 7 o o - 2 7 + - o 2 5 o o - 3 7 o - o 3 7 o o - 3 6 - o - 3 6 o - o 3 5 - o o 3 4 o - - " + }, + { + "local_env": "R-3\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nC (2c) [O]C(=O)[O]\nO (6f) [C]=O", + "composition": "C2MnO6", + "cif_symmetrized": "data_Mn(CO3)2\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 16.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Mn(CO3)2\n_chemical_formula_sum 'Mn3 C6 O18'\n_cell_volume 304.56\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 -0.0 0.0 0.5 1.0\n C C1 6 0.0 0.0 0.23 1.0\n O O2 18 0.04 0.29 0.24 1.0\n", + "cif_p1": "data_Mn(CO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 5.99\n_cell_length_c 4.68\n_cell_angle_alpha 67.0\n_cell_angle_beta 120.0\n_cell_angle_gamma 113.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(CO3)2\n_chemical_formula_sum 'Mn1 C2 O6'\n_cell_volume 101.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n C C1 1 0.23 0.7 0.77 1.0\n C C2 1 0.77 0.3 0.23 1.0\n O O3 1 0.05 0.29 0.27 1.0\n O O4 1 0.49 0.71 0.05 1.0\n O O5 1 0.27 0.71 0.51 1.0\n O O6 1 0.73 0.29 0.49 1.0\n O O7 1 0.51 0.29 0.95 1.0\n O O8 1 0.95 0.71 0.73 1.0\n", + "zmatrix": "Mn\nC 1 2.9\nC 1 2.9 2 180\nO 1 2.0 3 86 2 -70\nO 1 2.0 4 90 3 69\nO 2 1.3 1 33 4 -79\nO 3 1.3 1 33 5 168\nO 1 2.0 6 90 4 -90\nO 1 2.0 7 90 8 90", + "mbid": "mb-log-kvrh-10063", + "atom_sequences": "Mn C C O O O O O O", + "atom_sequences_plusplus": "Mn C C O O O O O O 4.68 5.99 4.68 67 120 113", + "crystal_text_llm": "4.7 6.0 4.7\n67 120 112\nMn\n0.50 0.50 0.50\nC\n0.23 0.70 0.77\nC\n0.77 0.30 0.23\nO\n0.05 0.29 0.27\nO\n0.49 0.71 0.05\nO\n0.27 0.71 0.51\nO\n0.73 0.29 0.49\nO\n0.51 0.29 0.95\nO\n0.95 0.71 0.73", + "slices": "Mn C C O O O O O O 0 3 o o o 0 4 o o o 0 5 o o o 0 6 o o o 0 7 o o o 0 8 o o o 1 8 - o o 1 5 o o o 1 4 o o + 2 7 o o - 2 6 o o o 2 3 + o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]([Mg][Y]1[Mg][Sr][Mg]1)[Mg][Y]1[Mg][Sr][Mg]1.[Mg].[Mg]\nMg (1a) [Sr]1[Mg][Y][Mg]1.[Mg]1[Mg][Y]2([Mg]1)[Mg][Sr][Mg]2.[Mg].[Mg]\nY (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Y]\nSr (1b) [Mg][Sr][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2d) [Mg]([Mg][Y]1[Mg][Sr][Mg]1)[Mg][Y]1[Mg][Sr][Mg]1.[Mg].[Mg]\nMg (2e) [Mg]1[Mg][Y]21[Mg][Mg]2.[Sr][Mg][Y]12([Mg][Mg]2)[Mg][Mg]1.[Sr]", + "composition": "Mg6SrY", + "cif_symmetrized": "data_SrYMg6\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 6.75\n_cell_length_b 6.75\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SrYMg6\n_chemical_formula_sum 'Sr1 Y1 Mg6'\n_cell_volume 221.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Y Y1 1 0.0 0.0 0.5 1.0\n Mg Mg2 4 0.24 0.24 0.0 1.0\n Mg Mg3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrYMg6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75\n_cell_length_b 9.55\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 135.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYMg6\n_chemical_formula_sum 'Sr1 Y1 Mg6'\n_cell_volume 221.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.87 0.25 1.0\n Y Y1 1 0.25 0.38 0.25 1.0\n Mg Mg2 1 0.75 0.37 0.25 1.0\n Mg Mg3 1 0.75 0.88 0.25 1.0\n Mg Mg4 1 0.25 0.14 0.75 1.0\n Mg Mg5 1 0.25 0.61 0.75 1.0\n Mg Mg6 1 0.78 0.14 0.75 1.0\n Mg Mg7 1 0.72 0.61 0.75 1.0\n", + "zmatrix": "Sr\nY 1 4.8\nMg 2 3.4 1 135\nMg 1 3.4 2 45 3 0\nMg 2 3.3 3 61 4 -123\nMg 2 3.3 4 61 1 -57\nMg 3 3.4 5 63 2 180\nMg 5 3.2 6 45 2 90", + "mbid": "mb-log-kvrh-10066", + "atom_sequences": "Sr Y Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Sr Y Mg Mg Mg Mg Mg Mg 6.75 9.55 4.85 90 90 135", + "crystal_text_llm": "6.8 9.5 4.8\n90 90 134\nSr\n0.25 0.87 0.25\nY\n0.25 0.38 0.25\nMg\n0.75 0.37 0.25\nMg\n0.75 0.88 0.25\nMg\n0.25 0.14 0.75\nMg\n0.25 0.61 0.75\nMg\n0.78 0.14 0.75\nMg\n0.72 0.61 0.75", + "slices": "Sr Y Mg Mg Mg Mg Mg Mg 0 7 - o - 0 7 - o o 0 4 o + - 0 4 o + o 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 0 2 - o o 0 2 o + o 0 6 o + - 0 6 o + o 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o o o 1 3 - - o 1 3 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 7 o o - 1 7 o o o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 6 o o - 2 6 o o o 2 5 + o - 2 5 + o o 3 5 o o - 3 5 o o o 3 6 o + - 3 6 o + o 3 7 o o - 3 7 o o o 3 4 + + - 3 4 + + o 4 6 - o o 4 6 o o o 4 7 - - o 4 7 o o o 5 7 - o o 5 7 o o o 5 6 - o o 5 6 o + o " + }, + { + "local_env": "Cmmm\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nAl (1c) [O][Al]([O])([O])([O])([O])[O]\nO (2g) [Al]O[Al].[Ta]\nO (2j) [Al]O[Ta].[Ta]", + "composition": "AlO4Ta", + "cif_symmetrized": "data_TaAlO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.45\n_cell_length_b 6.56\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural TaAlO4\n_chemical_formula_sum 'Ta2 Al2 O8'\n_cell_volume 127.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Al Al1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.2 0.5 1.0\n O O3 4 0.19 0.5 0.0 1.0\n", + "cif_p1": "data_TaAlO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAlO4\n_chemical_formula_sum 'Ta1 Al1 O4'\n_cell_volume 63.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.69 0.69 1.0\n O O3 1 0.5 0.2 0.8 1.0\n O O4 1 0.5 0.8 0.2 1.0\n O O5 1 0.0 0.31 0.31 1.0\n", + "zmatrix": "Ta\nAl 1 3.6\nO 2 1.9 1 104\nO 2 2.0 3 90 1 -90\nO 2 2.0 3 90 4 180\nO 2 1.9 1 26 3 0", + "mbid": "mb-log-kvrh-10074", + "atom_sequences": "Ta Al O O O O", + "atom_sequences_plusplus": "Ta Al O O O O 3.01 4.6 4.6 90 90 90", + "crystal_text_llm": "3.0 4.6 4.6\n90 90 90\nTa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.00 0.69 0.69\nO\n0.50 0.20 0.80\nO\n0.50 0.80 0.20\nO\n0.00 0.31 0.31", + "slices": "Ta Al O O O O 0 4 - - o 0 4 o - o 0 3 - o - 0 3 o o - 0 2 o - - 0 5 o o o 1 5 o o o 1 5 + o o 1 2 o o o 1 2 + o o 1 3 o o o 1 4 o o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Li][Lu]O[Lu].[Li][Lu][Li]", + "composition": "LiLuO2", + "cif_symmetrized": "data_LiLuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 15.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiLuO2\n_chemical_formula_sum 'Li3 Lu3 O6'\n_cell_volume 140.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Lu Lu1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_LiLuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 5.38\n_cell_length_c 3.27\n_cell_angle_alpha 107.73\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLuO2\n_chemical_formula_sum 'Li1 Lu1 O2'\n_cell_volume 46.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Lu Lu1 1 0.5 0.5 0.5 1.0\n O O2 1 0.24 0.73 0.24 1.0\n O O3 1 0.76 0.27 0.76 1.0\n", + "zmatrix": "Li\nLu 1 3.1\nO 2 2.2 1 85\nO 2 2.2 1 95 3 -180", + "mbid": "mb-log-kvrh-10077", + "atom_sequences": "Li Lu O O", + "atom_sequences_plusplus": "Li Lu O O 3.27 5.38 3.27 107 60 107", + "crystal_text_llm": "3.3 5.4 3.3\n107 60 107\nLi\n0.00 0.00 0.00\nLu\n0.50 0.50 0.50\nO\n0.24 0.73 0.24\nO\n0.76 0.27 0.76", + "slices": "Li Lu O O 0 2 - - o 0 2 o - - 0 2 o - o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o " + }, + { + "local_env": "P6/mmm\nGd (1a) [Gd][B@]12[Gd]B3B4[Gd]B1B1[Gd@]56B2[B@]27B1[Gd][B@]([Gd]7)(B46)B(B35)[Gd]2\nB (2d) [B]B([B])[B]", + "composition": "B2Gd", + "cif_symmetrized": "data_GdB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural GdB2\n_chemical_formula_sum 'Gd1 B2'\n_cell_volume 37.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_GdB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdB2\n_chemical_formula_sum 'Gd1 B2'\n_cell_volume 37.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Gd\nB 1 2.7\nB 2 1.9 1 70", + "mbid": "mb-log-kvrh-10082", + "atom_sequences": "Gd B B", + "atom_sequences_plusplus": "Gd B B 3.3 3.3 3.95 90 90 120", + "crystal_text_llm": "3.3 3.3 3.9\n90 90 119\nGd\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Gd B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "C2/m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nNa (1d) [O][Na].[O].[O].[O].[O].[O]\nV (2g) [O][V]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O][Na].[O].[O].[O].[O]\nO (2i) [Na][V]O[V].[Na][Na].[Na]\nO (4j) [Na][V]O[V].[Na][Na].[Na]", + "composition": "Na4O6V2", + "cif_symmetrized": "data_Na2VO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.3\n_cell_length_b 9.4\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na2VO3\n_chemical_formula_sum 'Na8 V4 O12'\n_cell_volume 270.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.16 0.5 1.0\n Na Na1 2 0.0 0.0 0.0 1.0\n Na Na2 2 0.0 0.5 0.5 1.0\n V V3 4 0.0 0.34 0.0 1.0\n O O4 8 0.23 0.31 0.8 1.0\n O O5 4 0.2 0.5 0.2 1.0\n", + "cif_p1": "data_Na2VO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.7\n_cell_angle_alpha 81.29\n_cell_angle_beta 98.71\n_cell_angle_gamma 58.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2VO3\n_chemical_formula_sum 'Na4 V2 O6'\n_cell_volume 135.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.16 0.16 0.5 1.0\n Na Na1 1 0.84 0.84 0.5 1.0\n Na Na2 1 0.5 0.5 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n V V4 1 0.66 0.66 0.0 1.0\n V V5 1 0.34 0.34 0.0 1.0\n O O6 1 0.3 0.7 0.8 1.0\n O O7 1 0.09 0.54 0.2 1.0\n O O8 1 0.46 0.91 0.2 1.0\n O O9 1 0.91 0.46 0.8 1.0\n O O10 1 0.54 0.09 0.8 1.0\n O O11 1 0.7 0.3 0.2 1.0\n", + "zmatrix": "Na\nNa 1 6.4\nNa 2 3.2 1 0\nNa 1 3.2 3 118 2 9\nV 3 3.2 2 62 1 -16\nV 5 3.0 4 0 3 93\nO 3 2.2 2 90 1 -131\nO 6 1.9 1 42 3 -63\nO 5 1.9 2 42 3 63\nO 2 2.3 3 50 7 67\nO 1 2.3 3 50 7 -67\nO 5 2.0 6 40 3 49", + "mbid": "mb-log-kvrh-10099", + "atom_sequences": "Na Na Na Na V V O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na V V O O O O O O 5.4 5.4 5.7 81 98 58", + "crystal_text_llm": "5.4 5.4 5.7\n81 98 58\nNa\n0.16 0.16 0.50\nNa\n0.84 0.84 0.50\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nV\n0.66 0.66 0.00\nV\n0.34 0.34 0.00\nO\n0.30 0.70 0.80\nO\n0.09 0.54 0.20\nO\n0.46 0.91 0.20\nO\n0.91 0.46 0.80\nO\n0.54 0.09 0.80\nO\n0.70 0.30 0.20", + "slices": "Na Na Na Na V V O O O O O O 0 6 o - o 0 11 - o o 0 9 - o o 0 8 o - o 0 10 o o o 0 7 o o o 1 9 o o o 1 8 o o o 1 10 o + o 1 7 + o o 1 6 + o o 1 11 o + o 2 10 o o o 2 7 o o o 2 6 o o o 2 11 o o o 2 9 o o o 2 8 o o o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 11 o o o 4 6 o o - 4 8 o o o 4 9 o o - 4 7 + o o 4 10 o + - 5 8 o - o 5 9 - o - 5 7 o o o 5 10 o o - 5 11 o o o 5 6 o o - " + }, + { + "local_env": "Pm-3m\nSn (1a) [Fe]1234[Fe@]56[Fe@]71[Fe@]18[Fe]9%103[Sn@]32[Fe]249[Fe@@]45[Fe@]56[Fe@@]71[Fe]135[Fe@@]8%10[Fe@]241\nC (1b) [C@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [C][Fe][C]", + "composition": "CFe3Sn", + "cif_symmetrized": "data_Fe3SnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe3SnC\n_chemical_formula_sum 'Fe3 Sn1 C1'\n_cell_volume 58.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe3SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3SnC\n_chemical_formula_sum 'Fe3 Sn1 C1'\n_cell_volume 58.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.0 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Sn Sn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.8\nFe 1 2.8 2 60\nSn 3 2.8 1 60 2 -71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-10108", + "atom_sequences": "Fe Fe Fe Sn C", + "atom_sequences_plusplus": "Fe Fe Fe Sn C 3.89 3.89 3.89 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nSn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Fe Fe Fe Sn C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "P6/mmm\nCr (1a) B1=BB2[Cr@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Cr][B@]12B3[Cr@]45[Cr@]63[B@]32[Cr@]26B1[Cr]432[Cr]5", + "composition": "B2Cr", + "cif_symmetrized": "data_CrB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CrB2\n_chemical_formula_sum 'Cr1 B2'\n_cell_volume 22.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CrB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrB2\n_chemical_formula_sum 'Cr1 B2'\n_cell_volume 22.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Cr\nB 1 2.3\nB 2 1.7 1 68", + "mbid": "mb-log-kvrh-10121", + "atom_sequences": "Cr B B", + "atom_sequences_plusplus": "Cr B B 2.96 2.96 3.03 90 90 120", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 119\nCr\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Cr B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P2/m\nV (1a) F[V](F)(F)(F)(F)F\nLi (1f) [Li]F.[F].[F].[F].[F].[F]\nF (2m) F[V].[Li].[Li]\nF (2n) F[V].[Li].[V]", + "composition": "F4LiV", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 4.94\n_cell_length_b 3.13\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li1 V1 F4'\n_cell_volume 77.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n F F2 2 0.19 0.0 0.75 1.0\n F F3 2 0.23 0.5 0.22 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 4.94\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li1 V1 F4'\n_cell_volume 77.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n F F2 1 0.25 0.19 0.0 1.0\n F F3 1 0.22 0.77 0.5 1.0\n F F4 1 0.78 0.23 0.5 1.0\n F F5 1 0.75 0.81 0.0 1.0\n", + "zmatrix": "Li\nV 1 3.1\nF 2 1.9 1 39\nF 3 3.2 1 81 2 129\nF 1 2.2 4 63 3 122\nF 5 3.2 4 63 3 114", + "mbid": "mb-log-kvrh-10124", + "atom_sequences": "Li V F F F F", + "atom_sequences_plusplus": "Li V F F F F 5.44 4.94 3.13 90 90 67", + "crystal_text_llm": "5.4 4.9 3.1\n90 90 67\nLi\n0.50 0.00 0.50\nV\n0.00 0.00 0.00\nF\n0.25 0.19 0.00\nF\n0.22 0.77 0.50\nF\n0.78 0.23 0.50\nF\n0.75 0.81 0.00", + "slices": "Li V F F F F 0 3 o - o 0 2 o o o 0 2 o o + 0 5 o - o 0 5 o - + 0 4 o o o 1 5 - - o 1 4 - o - 1 4 - o o 1 3 o - - 1 3 o - o 1 2 o o o " + }, + { + "local_env": "P4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (2f) O1[Cu]234[Ba][Cu]1([Ba]2)([Ba]3)[Ba]4", + "composition": "BaCuO2", + "cif_symmetrized": "data_BaCuO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural BaCuO2\n_chemical_formula_sum 'Ba1 Cu1 O2'\n_cell_volume 62.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuO2\n_chemical_formula_sum 'Ba1 Cu1 O2'\n_cell_volume 62.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ba\nCu 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121", + "mbid": "mb-log-kvrh-10130", + "atom_sequences": "Ba Cu O O", + "atom_sequences_plusplus": "Ba Cu O O 4.02 4.02 3.88 90 90 90", + "crystal_text_llm": "4.0 4.0 3.9\n90 90 90\nBa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ba Cu O O 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o " + }, + { + "local_env": "P4/mmm\nO (1b) O1[Pd]234[Ba][Pd]1([Ba]2)([Ba]3)[Ba]4\nBa (1c) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nPd (2g) [O][Pd]([O])([O])([O])[O]\nO (4i) O1[Pd]2[Ba][Pd]1[Ba]2", + "composition": "Ba2O5Pd2", + "cif_symmetrized": "data_Ba2Pd2O5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba2Pd2O5\n_chemical_formula_sum 'Ba2 Pd2 O5'\n_cell_volume 141.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.25 1.0\n O O3 4 0.0 0.5 0.22 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ba2Pd2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.46\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Pd2O5\n_chemical_formula_sum 'Ba2 Pd2 O5'\n_cell_volume 141.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 1.0 1.0 1.0 1.0\n Ba Ba1 1 0.5 1.0 1.0 1.0\n Pd Pd2 1 0.25 0.5 0.5 1.0\n Pd Pd3 1 0.75 0.5 0.5 1.0\n O O4 1 0.22 0.5 1.0 1.0\n O O5 1 0.78 0.5 1.0 1.0\n O O6 1 0.5 0.5 0.5 1.0\n O O7 1 0.22 1.0 0.5 1.0\n O O8 1 0.78 1.0 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 4.2\nPd 2 3.6 1 126\nPd 2 3.6 1 54 3 0\nO 3 2.1 2 61 4 127\nO 4 2.1 1 50 2 -67\nO 3 2.1 4 0 2 -177\nO 3 2.1 5 89 7 -98\nO 4 2.1 1 50 6 133", + "mbid": "mb-log-kvrh-10134", + "atom_sequences": "Ba Ba Pd Pd O O O O O", + "atom_sequences_plusplus": "Ba Ba Pd Pd O O O O O 8.46 4.1 4.1 90 90 90", + "crystal_text_llm": "8.5 4.1 4.1\n90 89 90\nBa\n1.00 1.00 1.00\nBa\n0.50 1.00 1.00\nPd\n0.25 0.50 0.50\nPd\n0.75 0.50 0.50\nO\n0.22 0.50 1.00\nO\n0.78 0.50 1.00\nO\n0.50 0.50 0.50\nO\n0.22 1.00 0.50\nO\n0.78 1.00 0.50", + "slices": "Ba Ba Pd Pd O O O O O 0 8 o o o 0 8 o o + 0 5 o o o 0 5 o + o 0 7 + o o 0 7 + o + 0 4 + o o 0 4 + + o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 6 o + o 1 6 o + + 1 4 o o o 1 4 o + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 o + + 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 4 o o - 2 4 o o o 2 7 o - o 2 7 o o o 2 6 o o o 3 6 o o o 3 5 o o - 3 5 o o o 3 8 o - o 3 8 o o o " + }, + { + "local_env": "Cc\nV (2a) F[V](F)(F)(F)(F)F\nF (2a) F[V]([V])F.[Li]F.[F]\nF (2a) F[V].[Li]\nF (2a) F[V].[Li]\nF (2a) F[V]F.[Li]F.[V]\nLi (2a) [Li]F.[F].[F].[F]", + "composition": "F8Li2V2", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.78\n_cell_length_b 6.07\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li4 V4 F16'\n_cell_volume 312.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n V V1 4 0.0 0.15 0.75 1.0\n F F2 8 0.1 0.11 0.17 1.0\n F F3 8 0.12 0.33 0.69 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.67\n_cell_length_b 6.07\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 143.59\n_cell_angle_gamma 117.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 156.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n Li Li1 1 0.0 0.5 0.0 1.0\n V V2 1 1.0 0.1 0.75 1.0\n V V3 1 1.0 0.9 0.25 1.0\n F F4 1 0.36 0.54 0.03 1.0\n F F5 1 0.38 0.11 0.07 1.0\n F F6 1 0.36 0.82 0.53 1.0\n F F7 1 0.38 0.27 0.57 1.0\n F F8 1 0.63 0.9 0.94 1.0\n F F9 1 0.63 0.46 0.96 1.0\n F F10 1 0.63 0.72 0.44 1.0\n F F11 1 0.63 0.17 0.46 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nV 2 6.4 1 70\nV 2 3.9 3 82 1 147\nF 2 2.0 4 20 3 -66\nF 5 2.7 4 100 2 -141\nF 1 2.0 2 38 5 87\nF 1 3.0 7 82 3 -4\nF 1 2.0 7 87 8 103\nF 9 2.7 8 43 1 120\nF 2 2.0 5 87 7 -10\nF 3 2.0 6 28 8 -5", + "mbid": "mb-log-kvrh-10135", + "atom_sequences": "Li Li V V F F F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F F F 6.67 6.07 10.12 90 143 117", + "crystal_text_llm": "6.7 6.1 10.1\n90 143 117\nLi\n0.00 0.50 0.50\nLi\n0.00 0.50 0.00\nV\n1.00 0.10 0.75\nV\n1.00 0.90 0.25\nF\n0.36 0.54 0.03\nF\n0.38 0.11 0.07\nF\n0.36 0.82 0.53\nF\n0.38 0.27 0.57\nF\n0.63 0.90 0.94\nF\n0.63 0.46 0.96\nF\n0.63 0.72 0.44\nF\n0.63 0.17 0.46", + "slices": "Li Li V V F F F F F F F F 0 5 - o o 0 6 o o o 0 11 - o o 0 8 o o o 1 7 - o - 1 9 - o - 1 4 o o o 1 10 o o o 2 6 o - o 2 11 o o o 2 4 + o + 2 10 o - o 2 9 + o o 2 5 + o + 3 4 o o o 3 8 o o - 3 7 + + o 3 9 o o - 3 6 + o o 3 11 + + o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Zr]1234[Zr@]56[Rh@]71[Zr]1894[Rh@]43[Zr]3%10%11%12[Rh@@]25[Zr]25%133[Rh@@]36[Zr]671[Rh@]18[Zr]784%10[Rh]9%1126[Zr]5317[Rh@]%12%138\nZr (1b) [Rh]12[Zr@]34[Rh]5[Zr@@]61[Rh@@]17[Zr@]85[Rh@@]53[Zr]39%101[Rh@@]14[Zr@@]42[Rh@@]63[Zr@@]27[Rh@@]94[Zr@]51[Rh@]8%102", + "composition": "RhZr", + "cif_symmetrized": "data_ZrRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrRh\n_chemical_formula_sum 'Zr1 Rh1'\n_cell_volume 36.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRh\n_chemical_formula_sum 'Zr1 Rh1'\n_cell_volume 36.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nRh 1 2.9", + "mbid": "mb-log-kvrh-10136", + "atom_sequences": "Zr Rh", + "atom_sequences_plusplus": "Zr Rh 3.31 3.31 3.31 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nZr\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Zr Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Imma\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]\nV (2e) [O][V]([O])([O])[O]\nO (4h) [V]O[Fe]\nO (4i) [V]O[Fe].[Fe]", + "composition": "Fe2O8V2", + "cif_symmetrized": "data_VFeO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.89\n_cell_length_b 6.19\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural VFeO4\n_chemical_formula_sum 'V4 Fe4 O16'\n_cell_volume 286.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.25 0.39 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.03 0.26 1.0\n O O3 8 0.23 0.25 1.0 1.0\n", + "cif_p1": "data_VFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 5.81\n_cell_angle_alpha 119.09\n_cell_angle_beta 115.57\n_cell_angle_gamma 94.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeO4\n_chemical_formula_sum 'V2 Fe2 O8'\n_cell_volume 143.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.36 0.61 0.75 1.0\n V V1 1 0.64 0.39 0.25 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.5 0.0 0.5 1.0\n O O4 1 0.25 0.23 0.48 1.0\n O O5 1 0.27 0.74 0.53 1.0\n O O6 1 0.71 0.74 0.97 1.0\n O O7 1 0.75 0.23 0.98 1.0\n O O8 1 0.25 0.77 0.02 1.0\n O O9 1 0.29 0.26 0.03 1.0\n O O10 1 0.73 0.26 0.47 1.0\n O O11 1 0.75 0.77 0.52 1.0\n", + "zmatrix": "V\nV 1 3.7\nFe 2 3.4 1 58\nFe 3 3.1 2 63 1 -72\nO 1 1.8 3 30 4 -27\nO 1 1.7 5 107 2 57\nO 1 1.7 6 106 5 115\nO 4 2.1 7 59 5 -129\nO 6 3.0 2 67 3 -101\nO 2 1.7 3 26 5 -136\nO 2 1.7 4 26 10 180\nO 2 1.8 7 55 6 72", + "mbid": "mb-log-kvrh-10160", + "atom_sequences": "V V Fe Fe O O O O O O O O", + "atom_sequences_plusplus": "V V Fe Fe O O O O O O O O 5.81 5.81 5.81 119 115 94", + "crystal_text_llm": "5.8 5.8 5.8\n119 115 94\nV\n0.36 0.61 0.75\nV\n0.64 0.39 0.25\nFe\n0.00 0.00 0.00\nFe\n0.50 0.00 0.50\nO\n0.25 0.23 0.48\nO\n0.27 0.74 0.53\nO\n0.71 0.74 0.97\nO\n0.75 0.23 0.98\nO\n0.25 0.77 0.02\nO\n0.29 0.26 0.03\nO\n0.73 0.26 0.47\nO\n0.75 0.77 0.52", + "slices": "V V Fe Fe O O O O O O O O 0 5 o o o 0 8 o o + 0 4 o o o 0 6 o o o 1 9 o o o 1 11 o o o 1 7 o o - 1 10 o o o 2 11 - - - 2 6 - - - 2 7 - o - 2 8 o - o 2 9 o o o 2 4 o o o 3 8 o - o 3 5 o - o 3 4 o o o 3 11 o - o 3 10 o o o 3 7 o o o " + }, + { + "local_env": "P-43m\nSb (1a) [Li]S[Sb](S([Li])([Li])[Li])[S]([Li])[Li].[S]\nLi (3d) [Li][S].[S].[S].[S]\nS (4e) [Li]S([Sb])([Li])[Li]", + "composition": "Li3S4Sb", + "cif_symmetrized": "data_Li3SbS4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 6.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 233.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n S S2 4 0.22 0.22 0.22 1.0\n", + "cif_p1": "data_Li3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 6.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 233.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.0 0.5 0.0 1.0\n Li Li2 1 0.5 0.0 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n S S4 1 0.22 0.22 0.22 1.0\n S S5 1 0.22 0.78 0.78 1.0\n S S6 1 0.78 0.22 0.78 1.0\n S S7 1 0.78 0.78 0.22 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 1 4.4 2 60\nSb 1 3.1 2 45 3 -55\nS 4 2.4 1 55 2 45\nS 5 4.9 1 84 2 81\nS 6 4.9 5 60 1 87\nS 5 4.9 7 60 6 71", + "mbid": "mb-log-kvrh-10162", + "atom_sequences": "Li Li Li Sb S S S S", + "atom_sequences_plusplus": "Li Li Li Sb S S S S 6.16 6.16 6.16 90 90 90", + "crystal_text_llm": "6.2 6.2 6.2\n90 90 90\nLi\n0.00 0.00 0.50\nLi\n0.00 0.50 0.00\nLi\n0.50 0.00 0.00\nSb\n0.00 0.00 0.00\nS\n0.22 0.22 0.22\nS\n0.22 0.78 0.78\nS\n0.78 0.22 0.78\nS\n0.78 0.78 0.22", + "slices": "Li Li Li Sb S S S S 0 7 - - o 0 6 - o o 0 5 o - o 0 4 o o o 1 6 - o - 1 7 - o o 1 4 o o o 1 5 o o - 2 5 o - - 2 4 o o o 2 7 o - o 2 6 o o - 3 7 - - o 3 6 - o - 3 5 o - - 3 4 o o o " + }, + { + "local_env": "P-43m\nSi (3d) [As][Si]([As])([As])[As]\nAs (4e) [Si][As]([Si])[Si].[As].[As].[As]", + "composition": "As4Si3", + "cif_symmetrized": "data_Si3As4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Si3As4\n_chemical_formula_sum 'Si3 As4'\n_cell_volume 154.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.0 0.5 1.0\n As As1 4 0.28 0.28 0.72 1.0\n", + "cif_p1": "data_Si3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3As4\n_chemical_formula_sum 'Si3 As4'\n_cell_volume 154.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.0 0.5 1.0\n Si Si2 1 0.0 0.5 0.5 1.0\n As As3 1 0.72 0.28 0.78 1.0\n As As4 1 0.28 0.72 0.78 1.0\n As As5 1 0.28 0.28 0.22 1.0\n As As6 1 0.72 0.72 0.22 1.0\n", + "zmatrix": "Si\nSi 1 3.8\nSi 2 3.8 1 60\nAs 2 2.4 3 85 1 163\nAs 3 2.4 4 51 2 -180\nAs 2 2.4 3 39 1 44\nAs 6 3.4 4 64 5 76", + "mbid": "mb-log-kvrh-10164", + "atom_sequences": "Si Si Si As As As As", + "atom_sequences_plusplus": "Si Si Si As As As As 5.37 5.37 5.38 90 90 90", + "crystal_text_llm": "5.4 5.4 5.4\n90 90 90\nSi\n0.00 0.00 0.00\nSi\n0.50 0.00 0.50\nSi\n0.00 0.50 0.50\nAs\n0.72 0.28 0.78\nAs\n0.28 0.72 0.78\nAs\n0.28 0.28 0.22\nAs\n0.72 0.72 0.22", + "slices": "Si Si Si As As As As 0 6 - - o 0 3 - o - 0 4 o - - 0 5 o o o 1 4 o - o 1 5 o o o 1 6 o - o 1 3 o o o 2 3 - o o 2 6 - o o 2 5 o o o 2 4 o o o " + }, + { + "local_env": "P1\nSe (1a) [Fe]1[Ni][Se]1.[Fe][Se][Fe][Ni]\nSe (1a) [Fe][Fe@]1([Ni])[Fe][Se]1.[Se]\nSe (1a) [Fe][Fe@]1([Ni])[Fe][Se]1.[Se]\nSe (1a) [Fe][Se][Fe][Ni][Se][Ni][Fe]\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]", + "composition": "Fe2NiSe4", + "cif_symmetrized": "data_Fe2NiSe4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 3.46\n_cell_length_b 6.04\n_cell_length_c 6.45\n_cell_angle_alpha 116.32\n_cell_angle_beta 104.42\n_cell_angle_gamma 90.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2NiSe4\n_chemical_formula_sum 'Fe2 Ni1 Se4'\n_cell_volume 115.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.24 0.41 0.42 1.0\n Fe Fe1 1 0.75 0.02 0.44 1.0\n Ni Ni2 1 0.52 0.71 0.94 1.0\n Se Se3 1 0.14 0.69 0.21 1.0\n Se Se4 1 0.38 0.27 0.71 1.0\n Se Se5 1 0.61 0.16 0.14 1.0\n Se Se6 1 0.85 0.73 0.65 1.0\n", + "cif_p1": "data_Fe2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 6.45\n_cell_length_c 6.93\n_cell_angle_alpha 120.72\n_cell_angle_beta 119.33\n_cell_angle_gamma 75.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2NiSe4\n_chemical_formula_sum 'Fe2 Ni1 Se4'\n_cell_volume 115.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.27 0.44 0.02 1.0\n Fe Fe1 1 0.17 0.42 0.41 1.0\n Ni Ni2 1 0.2 0.94 0.71 1.0\n Se Se3 1 0.89 0.71 0.27 1.0\n Se Se4 1 0.55 0.14 0.16 1.0\n Se Se5 1 0.55 0.21 0.69 1.0\n Se Se6 1 0.88 0.65 0.73 1.0\n", + "zmatrix": "Fe\nFe 1 3.0\nNi 2 2.9 1 94\nSe 1 2.4 2 102 3 49\nSe 1 2.4 2 52 4 97\nSe 2 2.6 5 89 3 -116\nSe 2 2.5 3 57 6 -57", + "mbid": "mb-log-kvrh-10166", + "atom_sequences": "Fe Fe Ni Se Se Se Se", + "atom_sequences_plusplus": "Fe Fe Ni Se Se Se Se 3.46 6.45 6.93 120 119 75", + "crystal_text_llm": "3.5 6.4 6.9\n120 119 75\nFe\n0.27 0.44 0.02\nFe\n0.17 0.42 0.41\nNi\n0.20 0.94 0.71\nSe\n0.89 0.71 0.27\nSe\n0.55 0.14 0.16\nSe\n0.55 0.21 0.69\nSe\n0.88 0.65 0.73", + "slices": "Fe Fe Ni Se Se Se Se 0 2 o - - 0 5 - o - 0 5 o o - 0 6 - o - 0 3 - o o 0 3 o o o 0 4 o o o 1 4 - o o 1 4 o o o 1 3 - o o 1 6 - o o 1 6 o o o 1 5 o o o 1 2 o o o 2 3 - o o 2 6 - o o 2 6 o o o 2 5 - + o 2 5 o + o 2 4 o + + " + }, + { + "local_env": "Cmmm\nRu (1a) [Al]1[Al]2[Ru]31[Al]1[Ru]452([Al]31)[Al]1[Al][Ru]21[Al]4[Al]52\nRu (2i) [B]1B2[Ru]341([B]2)[B]B4[B]3.[Al].[Al].[Al].[Al]\nAl (2j) [Ru]12345[Ru]6789[Al@@]%102[Ru]2%11%12%13[Al@@]%141[Ru]1%154[B@@]36[Ru]391[Al@]18[Ru]46%10%12[Al]8572[Ru]25%11%14[Al@]%153[Ru]1482[Al@@]%1365\nB (2j) [Ru]12[Ru]345[Ru]672[B@@]25[B@]53[Ru@@]34[Ru@@]41[Ru]623[B@]754", + "composition": "Al2B2Ru3", + "cif_symmetrized": "data_Al2B2Ru3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.04\n_cell_length_b 17.83\n_cell_length_c 2.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Al2B2Ru3\n_chemical_formula_sum 'Al4 B4 Ru6'\n_cell_volume 159.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.0 0.42 0.5 1.0\n B B1 4 0.0 0.28 0.5 1.0\n Ru Ru2 4 0.0 0.17 0.0 1.0\n Ru Ru3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Al2B2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 3.04\n_cell_length_c 9.04\n_cell_angle_alpha 99.67\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2B2Ru3\n_chemical_formula_sum 'Al2 B2 Ru3'\n_cell_volume 79.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al2 1 0.5 0.58 0.16 1.0\n Al Al3 1 0.5 0.42 0.84 1.0\n B B0 1 0.5 0.72 0.44 1.0\n B B1 1 0.5 0.28 0.56 1.0\n Ru Ru4 1 0.0 0.83 0.65 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n Ru Ru6 1 0.0 0.17 0.35 1.0\n", + "zmatrix": "Al\nAl 1 6.3\nB 1 2.6 2 14\nB 3 1.8 2 34 1 0\nRu 4 2.3 3 69 2 44\nRu 1 2.5 3 124 4 44\nRu 3 2.3 4 69 1 44", + "mbid": "mb-log-kvrh-10169", + "atom_sequences": "Al Al B B Ru Ru Ru", + "atom_sequences_plusplus": "Al Al B B Ru Ru Ru 2.94 3.04 9.04 99 90 90", + "crystal_text_llm": "2.9 3.0 9.0\n99 90 90\nAl\n0.50 0.58 0.16\nAl\n0.50 0.42 0.84\nB\n0.50 0.72 0.44\nB\n0.50 0.28 0.56\nRu\n0.00 0.83 0.65\nRu\n0.00 0.00 0.00\nRu\n0.00 0.17 0.35", + "slices": "Al Al B B Ru Ru Ru 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 2 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o + 1 5 o + + 1 5 + o + 1 5 + + + 1 1 + o o 1 1 o + o 1 3 o o o 2 6 o o o 2 6 o + o 2 6 + o o 2 6 + + o 2 3 o o o 2 3 o + o 2 4 + o o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 6 + o o 3 6 o o o 5 5 + o o 5 5 o + o " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Cu]O[Cu].[Li][Cu][Li]", + "composition": "CuLiO2", + "cif_symmetrized": "data_LiCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li3 Cu3 O6'\n_cell_volume 107.58\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_LiCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 33.74\n_cell_angle_beta 33.74\n_cell_angle_gamma 33.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li1 Cu1 O2'\n_cell_volume 35.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.26 0.26 1.0\n O O3 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Li\nCu 1 7.2\nO 1 3.5 2 0\nO 1 3.5 3 180 2 172", + "mbid": "mb-log-kvrh-10193", + "atom_sequences": "Li Cu O O", + "atom_sequences_plusplus": "Li Cu O O 5.07 5.07 5.07 33 33 33", + "crystal_text_llm": "5.1 5.1 5.1\n33 33 33\nLi\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.26 0.26 0.26\nO\n0.74 0.74 0.74", + "slices": "Li Cu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 - - o 1 3 o - - 1 3 - o - " + }, + { + "local_env": "C2/m\nCu (1b) [S][Cu]([S])([S])[S]\nLi (1d) [S][Cu][S].[S][Cu][S].[Li][S].[S]\nS (2i) [Li][S]([Cu])[Cu].[Li][S].[Li][S]", + "composition": "CuLiS2", + "cif_symmetrized": "data_LiCuS2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.73\n_cell_length_b 3.42\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural LiCuS2\n_chemical_formula_sum 'Li2 Cu2 S4'\n_cell_volume 142.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.0 1.0\n Cu Cu1 2 0.0 0.5 0.5 1.0\n S S2 4 0.13 0.0 0.77 1.0\n", + "cif_p1": "data_LiCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 3.42\n_cell_length_c 6.06\n_cell_angle_alpha 89.96\n_cell_angle_beta 64.99\n_cell_angle_gamma 66.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuS2\n_chemical_formula_sum 'Li1 Cu1 S2'\n_cell_volume 71.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.5 0.0 1.0\n Cu Cu1 1 1.0 0.5 0.5 1.0\n S S2 1 0.75 0.13 0.77 1.0\n S S3 1 0.25 0.87 0.24 1.0\n", + "zmatrix": "Li\nCu 1 3.0\nS 2 2.2 1 121\nS 1 2.6 2 88 3 63", + "mbid": "mb-log-kvrh-10199", + "atom_sequences": "Li Cu S S", + "atom_sequences_plusplus": "Li Cu S S 4.23 3.42 6.06 89 64 66", + "crystal_text_llm": "4.2 3.4 6.1\n89 64 66\nLi\n1.00 0.50 0.00\nCu\n1.00 0.50 0.50\nS\n0.75 0.13 0.77\nS\n0.25 0.87 0.24", + "slices": "Li Cu S S 0 2 o o - 0 2 o + - 0 2 + o - 0 1 o o - 0 1 o o o 0 3 o o o 0 3 + - o 0 3 + o o 1 2 o o o 1 2 o + o 1 3 + - o 1 3 + o o " + }, + { + "local_env": "P1\nTe (1a) [O][Te][O].[O].[O]\nTi (1a) [O][Ti]([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])[O]\nO (1a) [Ti]O[Te]\nO (1a) [Ti]O[Te]\nO (1a) [Ti]O[Te]\nO (1a) [Ti]O[Te]\nO (1a) [Ti]O[Ti]\nO (1a) [Ti]O[Ti]\nO (1a) [Ti]O[Ti]\nO (1a) [Ti]O[Ti]", + "composition": "O8TeTi3", + "cif_symmetrized": "data_Ti3TeO8\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.5\n_cell_length_b 5.5\n_cell_length_c 7.34\n_cell_angle_alpha 85.63\n_cell_angle_beta 85.97\n_cell_angle_gamma 77.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3TeO8\n_chemical_formula_sum 'Ti3 Te1 O8'\n_cell_volume 216.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.41 0.02 0.62 1.0\n Ti Ti1 1 0.61 0.51 0.37 1.0\n Ti Ti2 1 0.89 0.99 0.89 1.0\n Te Te3 1 0.17 0.41 0.12 1.0\n O O4 1 0.0 0.65 0.94 1.0\n O O5 1 0.07 0.08 0.69 1.0\n O O6 1 0.41 0.63 0.18 1.0\n O O7 1 0.5 0.21 0.42 1.0\n O O8 1 0.51 0.69 0.57 1.0\n O O9 1 0.56 0.07 0.82 1.0\n O O10 1 0.92 0.18 0.07 1.0\n O O11 1 0.95 0.51 0.32 1.0\n", + "cif_p1": "data_Ti3TeO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 7.34\n_cell_length_c 5.5\n_cell_angle_alpha 85.63\n_cell_angle_beta 77.88\n_cell_angle_gamma 85.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3TeO8\n_chemical_formula_sum 'Ti3 Te1 O8'\n_cell_volume 216.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.11 0.11 0.01 1.0\n Ti Ti1 1 0.39 0.63 0.49 1.0\n Ti Ti2 1 0.59 0.38 0.98 1.0\n Te Te3 1 0.83 0.88 0.59 1.0\n O O4 1 1.0 0.06 0.35 1.0\n O O5 1 0.05 0.68 0.49 1.0\n O O6 1 0.44 0.18 0.93 1.0\n O O7 1 0.5 0.58 0.79 1.0\n O O8 1 0.49 0.43 0.31 1.0\n O O9 1 0.59 0.82 0.37 1.0\n O O10 1 0.93 0.31 0.92 1.0\n O O11 1 0.08 0.93 0.82 1.0\n", + "zmatrix": "Ti\nTi 1 5.3\nTi 2 3.5 1 102\nTe 2 3.3 3 78 1 -149\nO 3 4.5 2 80 1 48\nO 2 1.9 3 122 4 -135\nO 3 1.8 2 91 5 -64\nO 2 1.8 3 20 4 -39\nO 2 1.8 6 104 8 121\nO 2 1.8 4 36 8 180\nO 3 1.8 7 105 8 -125\nO 6 2.7 2 82 8 52", + "mbid": "mb-log-kvrh-10200", + "atom_sequences": "Ti Ti Ti Te O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Te O O O O O O O O 5.5 7.34 5.5 85 77 85", + "crystal_text_llm": "5.5 7.3 5.5\n85 77 85\nTi\n0.11 0.11 0.01\nTi\n0.39 0.63 0.49\nTi\n0.59 0.38 0.98\nTe\n0.83 0.88 0.59\nO\n1.00 0.06 0.35\nO\n0.05 0.68 0.49\nO\n0.44 0.18 0.93\nO\n0.50 0.58 0.79\nO\n0.49 0.43 0.31\nO\n0.59 0.82 0.37\nO\n0.93 0.31 0.92\nO\n0.08 0.93 0.82", + "slices": "Ti Ti Ti Te O O O O O O O O 0 11 o - - 0 4 - o o 0 10 - o - 0 6 o o - 1 5 o o o 1 8 o o o 1 7 o o o 1 9 o o o 2 6 o o o 2 7 o o o 2 8 o o + 2 10 o o o 3 9 o o o 3 5 + o o 3 4 o + o 3 11 + o o " + }, + { + "local_env": "P6_3/mmc\nNb (2a) [S][Nb]([S])([S])([S])([S])[S]\nS (2c) [Nb@@]123[Nb@@]45[Nb@@]62S2734[Nb@@]31[Nb@@]52[Nb@@]673", + "composition": "Nb2S2", + "cif_symmetrized": "data_NbS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 6.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbS\n_chemical_formula_sum 'Nb2 S2'\n_cell_volume 63.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 6.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS\n_chemical_formula_sum 'Nb2 S2'\n_cell_volume 63.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.0 0.0 0.5 1.0\n Nb Nb3 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.75 1.0\n S S1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nS 1 2.5 2 131\nS 1 2.5 2 49 3 60", + "mbid": "mb-log-kvrh-10202", + "atom_sequences": "Nb Nb S S", + "atom_sequences_plusplus": "Nb Nb S S 3.31 3.31 6.67 90 90 120", + "crystal_text_llm": "3.3 3.3 6.7\n90 90 119\nNb\n0.00 0.00 0.50\nNb\n0.00 0.00 0.00\nS\n0.67 0.33 0.75\nS\n0.33 0.67 0.25", + "slices": "Nb Nb S S 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "I4_1/amd\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nZn (2b) [O][Zn]([O])([O])([O])([O])[O]\nO (4e) [Li]O[Zn].[Li][Li].[Zn].[Zn]", + "composition": "Li2O4Zn2", + "cif_symmetrized": "data_LiZnO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiZnO2\n_chemical_formula_sum 'Li4 Zn4 O8'\n_cell_volume 150.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.0 1.0\n Zn Zn1 4 0.0 0.0 0.5 1.0\n O O2 8 0.0 0.0 0.27 1.0\n", + "cif_p1": "data_LiZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 132.57\n_cell_angle_beta 132.57\n_cell_angle_gamma 69.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnO2\n_chemical_formula_sum 'Li2 Zn2 O4'\n_cell_volume 75.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.0 1.0\n Zn Zn3 1 0.25 0.75 0.5 1.0\n O O4 1 0.48 0.98 0.5 1.0\n O O5 1 0.27 0.27 0.0 1.0\n O O6 1 0.73 0.73 0.0 1.0\n O O7 1 0.02 0.52 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nZn 2 3.0 1 91\nZn 2 3.0 3 60 1 -54\nO 4 2.0 3 44 2 126\nO 3 2.0 2 44 4 -54\nO 3 2.0 5 94 6 -180\nO 4 2.0 1 44 6 -180", + "mbid": "mb-log-kvrh-10212", + "atom_sequences": "Li Li Zn Zn O O O O", + "atom_sequences_plusplus": "Li Li Zn Zn O O O O 5.21 5.21 5.21 132 132 69", + "crystal_text_llm": "5.2 5.2 5.2\n132 132 69\nLi\n0.00 0.00 0.00\nLi\n0.75 0.25 0.50\nZn\n0.50 0.50 0.00\nZn\n0.25 0.75 0.50\nO\n0.48 0.98 0.50\nO\n0.27 0.27 0.00\nO\n0.73 0.73 0.00\nO\n0.02 0.52 0.50", + "slices": "Li Li Zn Zn O O O O 0 4 - - - 0 4 o - o 0 6 - - o 0 7 o o o 0 7 o - - 0 5 o o o 1 4 o - o 1 5 o o o 1 5 + o + 1 6 o o + 1 6 o - o 1 7 + o o 2 5 o o o 2 7 o o - 2 7 + o o 2 4 o o o 2 4 o - - 2 6 o o o 3 6 - o o 3 6 o o + 3 7 o o o 3 5 o + + 3 5 o o o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Ce]4567[Ce]89%101[Ce]1%11%123[Ce]3%1324[Cd]2581[Ce]1458[Cd@@]63[Ce]365[Cd@]%12%13[Ce@]53[Cd@]%10%11[Ce]24([Cd@]791)[Cd@]865\nCe (1b) [Cd]12[Ce@]34[Cd]5[Ce@@]61[Cd@@]17[Ce@]85[Cd@@]53[Ce]39%101[Cd@@]14[Ce@@]42[Cd@@]63[Ce@]27[Cd@@]94[Ce@@]51[Cd@]8%102", + "composition": "CdCe", + "cif_symmetrized": "data_CeCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeCd\n_chemical_formula_sum 'Ce1 Cd1'\n_cell_volume 57.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeCd\n_chemical_formula_sum 'Ce1 Cd1'\n_cell_volume 57.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ce\nCd 1 3.3", + "mbid": "mb-log-kvrh-10214", + "atom_sequences": "Ce Cd", + "atom_sequences_plusplus": "Ce Cd 3.85 3.85 3.85 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nCe\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Ce Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nLu (1a) [Os]12345[Lu]678[Os]9%10%115[B@]52[Os]2%121[B@@]13[Os]3%13%144[Lu@@]46[Os]6%15%16%10[Os]%10%17%188[Os]8%1973[B@@]3%14[Os]7%121%13[Lu]1%12%134[Os]4952[B@]%116[Os]2%16%134[B@@]%15%17[Os]4%18%122[B@@]%108[Os]%193714\nB (2c) [Os]12[Os]3[Os@@]45[Os@@]62[Os@@]21[Os@@]34[B@]562\nOs (3g) [Os]12B3[Os]42B1[Os]1234B3[Os]42B1[Os]34", + "composition": "B2LuOs3", + "cif_symmetrized": "data_LuB2Os3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LuB2Os3\n_chemical_formula_sum 'Lu1 B2 Os3'\n_cell_volume 79.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Os Os2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LuB2Os3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuB2Os3\n_chemical_formula_sum 'Lu1 B2 Os3'\n_cell_volume 79.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Os Os3 1 0.5 0.0 0.5 1.0\n Os Os4 1 0.5 0.5 0.5 1.0\n Os Os5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Lu\nB 1 3.2\nB 1 3.2 2 60\nOs 3 2.2 1 69 2 132\nOs 3 2.2 2 44 4 -42\nOs 2 2.2 5 78 1 72", + "mbid": "mb-log-kvrh-10218", + "atom_sequences": "Lu B B Os Os Os", + "atom_sequences_plusplus": "Lu B B Os Os Os 5.52 5.52 3.03 90 90 120", + "crystal_text_llm": "5.5 5.5 3.0\n90 90 120\nLu\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nOs\n0.50 0.00 0.50\nOs\n0.50 0.50 0.50\nOs\n0.00 0.50 0.50", + "slices": "Lu B B Os Os Os 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) [Ge]12[Fe]3[Ge@]45[Fe@]62[Fe]2789[Fe]%10%111[Ge@]13[Fe]37%11[Fe]7%114[Fe]453[Ge@]68[Fe@@]39[Ge@@]2%10[Fe@]17[Ge@@]%1143\nGe (2c) [Fe]12[Fe@]34[Fe]567[Fe@]82[Fe]29%10[Fe@]%111[Fe]1%123[Fe@]45[Fe@]([Fe@@]2%111)([Fe@@]689)[Ge@@]7%10%12\nFe (2d) [Fe]12[Fe@@]34[Ge@@]51[Fe@]16[Ge@]72[Fe]2851[Ge@]13[Fe]6[Ge@@]38[Fe@]57[Ge@]42[Fe@]135", + "composition": "Fe4Ge2", + "cif_symmetrized": "data_Fe2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe2Ge\n_chemical_formula_sum 'Fe4 Ge2'\n_cell_volume 74.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Fe Fe1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2Ge\n_chemical_formula_sum 'Fe4 Ge2'\n_cell_volume 74.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Fe Fe2 1 0.33 0.67 0.75 1.0\n Fe Fe3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.33 0.67 0.25 1.0\n Ge Ge5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Fe\nFe 1 2.5\nFe 2 2.7 1 118\nFe 2 2.7 1 62 3 -60\nGe 4 2.4 3 46 1 50\nGe 3 2.4 4 46 2 90", + "mbid": "mb-log-kvrh-10220", + "atom_sequences": "Fe Fe Fe Fe Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Ge Ge 4.13 4.13 5.01 90 90 120", + "crystal_text_llm": "4.1 4.1 5.0\n90 90 119\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.33 0.67 0.75\nFe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.25\nGe\n0.67 0.33 0.75", + "slices": "Fe Fe Fe Fe Ge Ge 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "I4/mmm\nW (1a) [Ge]1[Ge]2[Ge@@]34[Ge][Ge]5[Ge@@]61[Ge]1[W]725([Ge]6[Ge]37)[Ge]41\nGe (2e) [Ge]1[W@]23[Ge][W]456[W@@]7([W]891[W@]4([Ge]2)[Ge@]58[Ge@]679)[Ge]3", + "composition": "Ge2W", + "cif_symmetrized": "data_Ge2W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 8.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ge2W\n_chemical_formula_sum 'Ge4 W2'\n_cell_volume 92.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.0 0.0 0.34 1.0\n W W1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ge2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 4.77\n_cell_angle_alpha 110.5\n_cell_angle_beta 110.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2W\n_chemical_formula_sum 'Ge2 W1'\n_cell_volume 46.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.34 0.34 0.67 1.0\n Ge Ge1 1 0.66 0.66 0.33 1.0\n W W2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ge\nGe 1 2.8\nW 2 2.7 1 61", + "mbid": "mb-log-kvrh-10221", + "atom_sequences": "Ge Ge W", + "atom_sequences_plusplus": "Ge Ge W 3.34 3.34 4.77 110 110 90", + "crystal_text_llm": "3.3 3.3 4.8\n110 110 89\nGe\n0.34 0.34 0.67\nGe\n0.66 0.66 0.33\nW\n0.00 0.00 0.00", + "slices": "Ge Ge W 0 2 o o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 2 + + + " + }, + { + "local_env": "I-4m2\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nMn (1c) [O][Mn]([O])([O])([O])([O])[O]\nO (2e) [Mn]O[Mn].[Nb]\nO (2f) [Nb]O[Nb].[Mn]", + "composition": "MnNbO4", + "cif_symmetrized": "data_MnNbO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural MnNbO4\n_chemical_formula_sum 'Mn2 Nb2 O8'\n_cell_volume 154.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.5 0.25 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.2 1.0\n O O3 4 0.0 0.5 0.03 1.0\n", + "cif_p1": "data_MnNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 140.55\n_cell_angle_beta 140.55\n_cell_angle_gamma 57.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbO4\n_chemical_formula_sum 'Mn1 Nb1 O4'\n_cell_volume 77.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.75 0.25 0.5 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.53 0.03 0.5 1.0\n O O3 1 0.2 0.2 0.0 1.0\n O O4 1 0.97 0.47 0.5 1.0\n O O5 1 0.8 0.8 0.0 1.0\n", + "zmatrix": "Mn\nNb 1 3.2\nO 2 2.0 1 43\nO 1 2.0 2 38 3 -180\nO 1 2.2 4 104 3 -180\nO 5 3.9 1 150 4 0", + "mbid": "mb-log-kvrh-10226", + "atom_sequences": "Mn Nb O O O O", + "atom_sequences_plusplus": "Mn Nb O O O O 5.78 5.78 5.78 140 140 57", + "crystal_text_llm": "5.8 5.8 5.8\n140 140 57\nMn\n0.75 0.25 0.50\nNb\n0.00 0.00 0.00\nO\n0.53 0.03 0.50\nO\n0.20 0.20 0.00\nO\n0.97 0.47 0.50\nO\n0.80 0.80 0.00", + "slices": "Mn Nb O O O O 0 3 o o o 0 3 + o + 0 2 o o o 0 5 o o + 0 5 o - o 0 4 o o o 1 5 - - o 1 2 - o - 1 2 o o o 1 4 - o o 1 4 - - - 1 3 o o o " + }, + { + "local_env": "I4/mmm\nNa (1a) [Na][Ag]123[Ag@]45[Ag@]63[Ag@@]37[Ag@]82[Ag@@]21[Ag@]15[Ag@@]54[Ag@@]67[Ag@]45[Ag@]21[Ag@]384\nAg (1b) [Ag]1[Ag][Ag][Ag]1.[Na][Ag]1([Na])([Na])([Na])[Ag]2[Ag]1[Ag][Ag]2\nAg (2d) [Na][Ag]1[Ag]2[Ag]([Na])[Ag]3[Ag]452[Ag]1[Ag]([Ag]4[Ag]35[Na])[Na]", + "composition": "Ag3Na", + "cif_symmetrized": "data_NaAg3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural NaAg3\n_chemical_formula_sum 'Na2 Ag6'\n_cell_volume 154.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ag Ag2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NaAg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 5.24\n_cell_angle_alpha 132.25\n_cell_angle_beta 132.25\n_cell_angle_gamma 69.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAg3\n_chemical_formula_sum 'Na1 Ag3'\n_cell_volume 77.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.75 0.25 0.5 1.0\n Ag Ag2 1 0.25 0.75 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Na\nAg 1 3.0\nAg 2 3.0 1 60\nAg 2 3.0 3 60 1 110", + "mbid": "mb-log-kvrh-10227", + "atom_sequences": "Na Ag Ag Ag", + "atom_sequences_plusplus": "Na Ag Ag Ag 5.24 5.24 5.24 132 132 69", + "crystal_text_llm": "5.2 5.2 5.2\n132 132 69\nNa\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00", + "slices": "Na Ag Ag Ag 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P-6m2\nNa (1a) [Na][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg].[Mg].[Mg]\nMg (1f) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg]\nMg (3j) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Na][Mg][Mg].[Na]\nMg (3k) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Na][Mg][Mg].[Na][Mg][Mg]", + "composition": "Mg7Na", + "cif_symmetrized": "data_NaMg7\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NaMg7\n_chemical_formula_sum 'Na1 Mg7'\n_cell_volume 191.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Mg Mg1 3 0.0 0.5 0.0 1.0\n Mg Mg2 3 0.17 0.83 0.5 1.0\n Mg Mg3 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_NaMg7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg7\n_chemical_formula_sum 'Na1 Mg7'\n_cell_volume 191.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.17 0.75 1.0\n Mg Mg5 1 0.33 0.67 0.75 1.0\n Mg Mg6 1 0.83 0.17 0.75 1.0\n Mg Mg7 1 0.83 0.67 0.75 1.0\n", + "zmatrix": "Na\nMg 1 3.2\nMg 1 3.2 2 120\nMg 2 3.2 1 60 3 0\nMg 3 3.2 1 60 4 109\nMg 2 3.2 4 60 5 35\nMg 5 3.2 3 60 6 -125\nMg 7 3.2 5 60 6 0", + "mbid": "mb-log-kvrh-10239", + "atom_sequences": "Na Mg Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Na Mg Mg Mg Mg Mg Mg Mg 6.45 6.45 5.3 90 90 120", + "crystal_text_llm": "6.5 6.5 5.3\n90 90 120\nNa\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.67 0.75\nMg\n0.83 0.17 0.75\nMg\n0.83 0.67 0.75", + "slices": "Na Mg Mg Mg Mg Mg Mg Mg 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o o o 0 3 - - o 0 3 o o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 7 - o - 1 7 - o o 1 2 - o o 1 2 o + o 1 3 - o o 1 3 o o o 1 5 o o - 1 5 o o o 1 4 o + - 1 4 o + o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 6 o o - 2 6 o o o 3 5 o o - 3 5 o o o 3 6 o + - 3 6 o + o 3 7 o o - 3 7 o o o 4 7 - - o 4 7 o o o 4 5 o o o 4 5 o - o 4 6 - o o 4 6 o o o 5 7 - o o 5 7 o o o 5 6 - o o 5 6 o + o 6 7 o o o 6 7 o - o " + }, + { + "local_env": "Cmcm\nNi (2a) [O][Ni]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[Ni]\nO (4g) [P]O[Ni].[Ni]", + "composition": "Ni2O8P2", + "cif_symmetrized": "data_NiPO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.21\n_cell_length_b 7.98\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NiPO4\n_chemical_formula_sum 'Ni4 P4 O16'\n_cell_volume 266.54\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.25 0.05 1.0\n O O3 8 0.24 0.47 0.25 1.0\n", + "cif_p1": "data_NiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 66.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPO4\n_chemical_formula_sum 'Ni2 P2 O8'\n_cell_volume 133.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni10 1 0.0 0.0 0.5 1.0\n Ni Ni11 1 0.0 0.0 0.0 1.0\n P P8 1 0.35 0.35 0.25 1.0\n P P9 1 0.65 0.65 0.75 1.0\n O O0 1 0.75 0.75 0.55 1.0\n O O1 1 0.71 0.22 0.25 1.0\n O O2 1 0.22 0.71 0.25 1.0\n O O3 1 0.29 0.78 0.75 1.0\n O O4 1 0.75 0.75 0.95 1.0\n O O5 1 0.25 0.25 0.45 1.0\n O O6 1 0.78 0.29 0.75 1.0\n O O7 1 0.25 0.25 0.05 1.0\n", + "zmatrix": "Ni\nNi 1 3.2\nP 2 3.3 1 60\nP 3 4.0 1 96 2 180\nO 4 1.6 3 69 1 -180\nO 3 1.6 5 61 4 -110\nO 3 1.6 6 111 5 36\nO 4 1.6 5 108 7 -37\nO 4 1.6 8 108 5 123\nO 3 1.6 1 27 6 -71\nO 4 1.6 5 108 9 -120\nO 3 1.6 2 27 6 71", + "mbid": "mb-log-kvrh-10245", + "atom_sequences": "Ni Ni P P O O O O O O O O", + "atom_sequences_plusplus": "Ni Ni P P O O O O O O O O 4.77 4.77 6.41 90 90 66", + "crystal_text_llm": "4.8 4.8 6.4\n90 90 66\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nP\n0.35 0.35 0.25\nP\n0.65 0.65 0.75\nO\n0.75 0.75 0.55\nO\n0.71 0.22 0.25\nO\n0.22 0.71 0.25\nO\n0.29 0.78 0.75\nO\n0.75 0.75 0.95\nO\n0.25 0.25 0.45\nO\n0.78 0.29 0.75\nO\n0.25 0.25 0.05", + "slices": "Ni Ni P P O O O O O O O O 0 4 - - o 0 5 - o o 0 10 - o o 0 6 o - o 0 7 o - o 0 9 o o o 1 8 - - - 1 10 - o - 1 5 - o o 1 7 o - - 1 6 o - o 1 11 o o o 2 11 o o o 2 9 o o o 2 5 o o o 2 6 o o o 3 10 o o o 3 7 o o o 3 4 o o o 3 8 o o o " + }, + { + "local_env": "P6_3mc\nFe (2b) [Fe]12[C@]34[Fe@@]56[Fe]782[Fe]291[Fe@@]13[Fe]3%1045[C@@]46[Fe]8[Fe]579[Fe]2[C@@]13[Fe@]%1045\nFe (6c) [C][Fe]1234[C]5[Fe]3[Fe][C]2[Fe]1[Fe]45\nC (6c) [Fe]12345[Fe]678[Fe]9%101[Fe@@]12[Fe]2%115([Fe@@]36[Fe@@]82[Fe@]%101%11)[C@]479\nFe (6c) [Fe]12[C]3[Fe]4567[C]1[Fe]185[Fe]534[Fe@]34[C@@]97[Fe@@]72[C@]26[Fe]6397[Fe]154[Fe@]826", + "composition": "C6Fe14", + "cif_symmetrized": "data_Fe7C3\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 6.83\n_cell_length_b 6.83\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural Fe7C3\n_chemical_formula_sum 'Fe14 C6'\n_cell_volume 181.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.09 0.55 0.32 1.0\n Fe Fe1 6 0.12 0.24 0.99 1.0\n Fe Fe2 2 0.33 0.67 0.81 1.0\n C C3 6 0.19 0.37 0.6 1.0\n", + "cif_p1": "data_Fe7C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.83\n_cell_length_b 6.83\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe7C3\n_chemical_formula_sum 'Fe14 C6'\n_cell_volume 181.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe6 1 0.09 0.55 0.32 1.0\n Fe Fe7 1 0.55 0.45 0.82 1.0\n Fe Fe8 1 0.12 0.88 0.99 1.0\n Fe Fe9 1 0.24 0.12 0.49 1.0\n Fe Fe10 1 0.88 0.76 0.49 1.0\n Fe Fe11 1 0.12 0.24 0.99 1.0\n Fe Fe12 1 0.76 0.88 0.99 1.0\n Fe Fe13 1 0.88 0.12 0.49 1.0\n Fe Fe14 1 0.45 0.91 0.32 1.0\n Fe Fe15 1 0.55 0.09 0.82 1.0\n Fe Fe16 1 0.91 0.45 0.82 1.0\n Fe Fe17 1 0.45 0.55 0.32 1.0\n Fe Fe18 1 0.67 0.33 0.31 1.0\n Fe Fe19 1 0.33 0.67 0.81 1.0\n C C0 1 0.81 0.19 0.1 1.0\n C C1 1 0.63 0.81 0.6 1.0\n C C2 1 0.19 0.37 0.6 1.0\n C C3 1 0.81 0.63 0.1 1.0\n C C4 1 0.37 0.19 0.1 1.0\n C C5 1 0.19 0.81 0.6 1.0\n", + "zmatrix": "Fe\nFe 1 4.1\nFe 1 3.7 2 80\nFe 2 2.6 1 60 3 143\nFe 2 2.6 4 111 1 -77\nFe 2 2.6 4 61 1 73\nFe 2 2.6 5 61 3 -46\nFe 2 4.2 4 75 5 -67\nFe 1 2.5 5 46 7 76\nFe 2 2.5 4 62 8 -36\nFe 2 2.5 10 60 5 -37\nFe 1 2.5 9 60 2 -35\nFe 12 2.5 8 10 4 -105\nFe 2 2.5 6 61 7 -38\nC 8 1.9 13 49 10 148\nC 7 1.9 14 49 5 28\nC 6 1.9 14 49 4 -28\nC 5 1.9 13 49 12 -81\nC 4 1.9 13 49 12 81\nC 3 1.9 14 49 9 28", + "mbid": "mb-log-kvrh-10249", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C C C", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C C C 6.83 6.83 4.49 90 90 120", + "crystal_text_llm": "6.8 6.8 4.5\n90 90 119\nFe\n0.09 0.55 0.32\nFe\n0.55 0.45 0.82\nFe\n0.12 0.88 0.99\nFe\n0.24 0.12 0.49\nFe\n0.88 0.76 0.49\nFe\n0.12 0.24 0.99\nFe\n0.76 0.88 0.99\nFe\n0.88 0.12 0.49\nFe\n0.45 0.91 0.32\nFe\n0.55 0.09 0.82\nFe\n0.91 0.45 0.82\nFe\n0.45 0.55 0.32\nFe\n0.67 0.33 0.31\nFe\n0.33 0.67 0.81\nC\n0.81 0.19 0.10\nC\n0.63 0.81 0.60\nC\n0.19 0.37 0.60\nC\n0.81 0.63 0.10\nC\n0.37 0.19 0.10\nC\n0.19 0.81 0.60", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C C C C C C 0 14 - o o 0 12 - o o 0 10 - o - 0 10 - o o 0 7 - o o 0 2 o o - 0 17 - o o 0 19 o o o 0 4 - o o 0 5 o o - 0 16 o o o 0 13 o o - 0 13 o o o 0 11 o o o 0 8 o o o 1 16 o o o 1 3 o o o 1 18 o o + 1 5 o o o 1 15 o o o 1 13 o o o 1 11 o o o 1 11 o o + 1 6 o o o 1 12 o o o 1 12 o o + 1 9 o o o 1 4 o o o 1 17 o o + 1 10 o o o 2 17 - o + 2 19 o o o 2 18 o + + 2 8 o o + 2 9 o + o 2 10 - o o 3 16 o o o 3 19 o - o 3 18 o o o 3 8 o - o 3 9 o o o 3 11 o o o 4 15 o o o 4 17 o o o 4 19 + o o 4 10 o o o 4 11 o o o 5 14 - o + 5 18 o o + 5 16 o o o 5 10 - o o 5 11 o o + 6 15 o o o 6 14 o + + 6 17 o o + 6 8 o o + 6 9 o + o 6 11 o o + 7 15 o - o 7 14 o o o 7 16 + o o 7 8 o - o 7 9 o o o 7 10 o o o 8 13 o o - 8 13 o o o 8 19 o o o 8 18 o + o 8 12 o + o 8 9 o + - 8 9 o + o 8 15 o o o 8 11 o o o 8 14 o + o 9 19 o - o 9 18 o o + 9 15 o - o 9 13 o - o 9 12 o o o 9 12 o o + 9 14 o o + 9 10 o o o 10 12 o o o 10 12 o o + 10 17 o o + 10 16 + o o 10 14 o o + 10 19 + o o 10 13 + o o 11 16 o o o 11 13 o o - 11 13 o o o 11 18 o o o 11 12 o o o 11 17 o o o 11 15 o o o 12 18 o o o 12 14 o o o 12 17 o o o 13 19 o o o 13 16 o o o 13 15 o o o " + }, + { + "local_env": "Fdd2\nP (2a) [O]P(=O)([O])[O]\nCu (2a) [O][Cu]([O])([O])[O]\nO (4b) [P]O[Cu]\nO (4b) [P]O[Cu]", + "composition": "Cu2O8P2", + "cif_symmetrized": "data_CuPO4\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 5.46\n_cell_length_b 10.85\n_cell_length_c 9.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu8 P8 O32'\n_cell_volume 567.28\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z'\n 7 '-x+3/4, y+1/4, z+3/4'\n 8 'x+3/4, -y+1/4, z+3/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x, y+1/2, z+1/2'\n 14 '-x, -y+1/2, z+1/2'\n 15 '-x+1/4, y+1/4, z+1/4'\n 16 'x+1/4, -y+1/4, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.0 0.0 0.78 1.0\n P P1 8 0.0 0.0 0.14 1.0\n O O2 16 0.06 0.18 0.48 1.0\n O O3 16 0.12 0.09 0.03 1.0\n", + "cif_p1": "data_CuPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 6.07\n_cell_length_c 5.51\n_cell_angle_alpha 77.14\n_cell_angle_beta 59.38\n_cell_angle_gamma 102.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu2 P2 O8'\n_cell_volume 141.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.53 0.75 0.53 1.0\n Cu Cu1 1 0.78 0.25 0.78 1.0\n P P2 1 0.89 0.75 0.89 1.0\n P P3 1 0.14 0.25 0.14 1.0\n O O4 1 0.24 0.43 0.82 1.0\n O O5 1 0.72 0.61 0.24 1.0\n O O6 1 0.24 0.89 0.72 1.0\n O O7 1 0.35 0.11 0.11 1.0\n O O8 1 0.11 0.39 0.35 1.0\n O O9 1 0.81 0.57 0.75 1.0\n O O10 1 0.82 0.07 0.24 1.0\n O O11 1 0.75 0.93 0.81 1.0\n", + "zmatrix": "Cu\nCu 1 3.9\nP 2 3.2 1 58\nP 1 4.8 2 89 3 -180\nO 1 1.9 2 58 3 -117\nO 1 1.9 5 89 2 59\nO 1 1.9 5 92 6 153\nO 4 1.6 6 73 5 -108\nO 4 1.6 8 112 6 -29\nO 3 1.6 2 22 1 -14\nO 8 3.1 2 33 6 117\nO 3 1.6 10 98 1 0", + "mbid": "mb-log-kvrh-10250", + "atom_sequences": "Cu Cu P P O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu P P O O O O O O O O 5.51 6.07 5.51 77 59 102", + "crystal_text_llm": "5.5 6.1 5.5\n77 59 102\nCu\n0.53 0.75 0.53\nCu\n0.78 0.25 0.78\nP\n0.89 0.75 0.89\nP\n0.14 0.25 0.14\nO\n0.24 0.43 0.82\nO\n0.72 0.61 0.24\nO\n0.24 0.89 0.72\nO\n0.35 0.11 0.11\nO\n0.11 0.39 0.35\nO\n0.81 0.57 0.75\nO\n0.82 0.07 0.24\nO\n0.75 0.93 0.81", + "slices": "Cu Cu P P O O O O O O O O 0 4 o o o 0 6 o o o 0 5 o o o 0 10 o + o 1 7 o o + 1 9 o o o 1 11 o - o 1 8 + o o 2 5 o o + 2 11 o o o 2 9 o o o 2 6 + o o 3 10 - o o 3 8 o o o 3 7 o o o 3 4 o o - " + }, + { + "local_env": "P-6m2\nC (1b) [Cr]12[Cr]3[Cr@@]45[Cr@@]62[Cr@@]21[Cr@@]34[C@@]562\nCr (1e) [C][Cr]([C])([C])([C])([C])[C]", + "composition": "CCr", + "cif_symmetrized": "data_CrC\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.71\n_cell_length_b 2.71\n_cell_length_c 2.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CrC\n_chemical_formula_sum 'Cr1 C1'\n_cell_volume 16.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.67 0.33 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CrC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.71\n_cell_length_b 2.71\n_cell_length_c 2.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrC\n_chemical_formula_sum 'Cr1 C1'\n_cell_volume 16.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 1.0 1.0 0.0 1.0\n C C1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Cr\nC 1 2.0", + "mbid": "mb-log-kvrh-10253", + "atom_sequences": "Cr C", + "atom_sequences_plusplus": "Cr C 2.71 2.71 2.62 90 90 120", + "crystal_text_llm": "2.7 2.7 2.6\n90 90 119\nCr\n1.00 1.00 0.00\nC\n0.33 0.67 0.50", + "slices": "Cr C 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 1 + + - 0 1 + + o " + }, + { + "local_env": "P4_2/mmc\nTi (2a) [O][Ti](F)(F)(F)(F)[O]\nF (2c) F[Ti].[Ti]\nO (2d) [Ti]O[Ti]\nF (2e) [O][Ti](F)(F)(F)[O].[O][Ti](=O)(F)F", + "composition": "F4O2Ti2", + "cif_symmetrized": "data_TiOF2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural TiOF2\n_chemical_formula_sum 'Ti2 O2 F4'\n_cell_volume 114.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n O O1 2 0.0 0.5 0.5 1.0\n F F2 2 0.0 0.0 0.25 1.0\n F F3 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_TiOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiOF2\n_chemical_formula_sum 'Ti2 O2 F4'\n_cell_volume 114.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.0 0.0 0.0 1.0\n Ti Ti7 1 0.0 0.0 0.5 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.0 0.5 0.5 1.0\n F F0 1 0.5 0.0 0.5 1.0\n F F1 1 0.0 0.5 0.0 1.0\n F F2 1 0.0 0.0 0.25 1.0\n F F3 1 0.0 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.9\nO 1 1.9 2 90\nO 2 1.9 1 90 3 90\nF 2 1.9 4 90 3 64\nF 1 1.9 3 90 4 64\nF 1 2.0 2 0 3 0\nF 2 2.0 4 90 5 90", + "mbid": "mb-log-kvrh-10257", + "atom_sequences": "Ti Ti O O F F F F", + "atom_sequences_plusplus": "Ti Ti O O F F F F 3.8 3.8 7.89 90 90 90", + "crystal_text_llm": "3.8 3.8 7.9\n90 90 90\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.00 0.50 0.00\nF\n0.00 0.00 0.25\nF\n0.00 0.00 0.75", + "slices": "Ti Ti O O F F F F 0 2 - o o 0 2 o o o 0 5 o - o 0 5 o o o 0 7 o o - 0 6 o o o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 6 o o o 1 7 o o o " + }, + { + "local_env": "Imma\nIn (2b) [O][In]([O])[O].[O].[O].[O]\nCd (2d) [O][Cd]([O])([O])([O])([O])[O]\nIn (2e) [O][In]([O])[O].[O]\nO (4h) [In]O[In].[Cd][Cd]\nO (4i) [In]O[In][Cd][In]", + "composition": "Cd2In4O8", + "cif_symmetrized": "data_CdIn2O4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 6.48\n_cell_length_b 6.67\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CdIn2O4\n_chemical_formula_sum 'Cd4 In8 O16'\n_cell_volume 403.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.25 0.25 0.75 1.0\n In In1 4 0.0 0.0 0.5 1.0\n In In2 4 0.0 0.25 0.13 1.0\n O O3 8 0.0 0.0 0.73 1.0\n O O4 8 0.23 0.25 0.5 1.0\n", + "cif_p1": "data_CdIn2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.58\n_cell_length_b 6.58\n_cell_length_c 6.48\n_cell_angle_alpha 60.5\n_cell_angle_beta 60.5\n_cell_angle_gamma 60.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdIn2O4\n_chemical_formula_sum 'Cd2 In4 O8'\n_cell_volume 201.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.62 0.62 0.12 1.0\n Cd Cd1 1 0.62 0.62 0.62 1.0\n In In2 1 0.01 0.01 0.99 1.0\n In In3 1 0.24 0.24 0.26 1.0\n In In4 1 0.12 0.62 0.62 1.0\n In In5 1 0.62 0.12 0.62 1.0\n O O6 1 0.37 0.37 0.4 1.0\n O O7 1 0.37 0.37 0.86 1.0\n O O8 1 0.36 0.85 0.39 1.0\n O O9 1 0.85 0.36 0.39 1.0\n O O10 1 0.4 0.89 0.86 1.0\n O O11 1 0.89 0.4 0.86 1.0\n O O12 1 0.88 0.88 0.39 1.0\n O O13 1 0.88 0.88 0.85 1.0\n", + "zmatrix": "Cd\nCd 1 3.2\nIn 1 6.0 2 74\nIn 3 3.9 1 40 2 180\nIn 2 3.3 1 60 3 -36\nIn 1 3.3 2 60 5 -71\nO 4 2.1 6 29 5 30\nO 5 2.2 6 42 2 -56\nO 5 2.2 1 44 2 55\nO 6 2.2 1 44 2 -55\nO 2 2.3 9 90 8 -96\nO 2 2.3 10 90 11 113\nO 2 2.4 11 84 12 -84\nO 13 3.0 11 61 12 -70", + "mbid": "mb-log-kvrh-10258", + "atom_sequences": "Cd Cd In In In In O O O O O O O O", + "atom_sequences_plusplus": "Cd Cd In In In In O O O O O O O O 6.58 6.58 6.48 60 60 60", + "crystal_text_llm": "6.6 6.6 6.5\n60 60 60\nCd\n0.62 0.62 0.12\nCd\n0.62 0.62 0.62\nIn\n0.01 0.01 0.99\nIn\n0.24 0.24 0.26\nIn\n0.12 0.62 0.62\nIn\n0.62 0.12 0.62\nO\n0.37 0.37 0.40\nO\n0.37 0.37 0.86\nO\n0.36 0.85 0.39\nO\n0.85 0.36 0.39\nO\n0.40 0.89 0.86\nO\n0.89 0.40 0.86\nO\n0.88 0.88 0.39\nO\n0.88 0.88 0.85", + "slices": "Cd Cd In In In In O O O O O O O O 0 6 o o o 0 10 o o - 0 8 o o o 0 11 o o - 0 9 o o o 0 13 o o - 1 7 o o o 1 8 o o o 1 10 o o o 1 9 o o o 1 11 o o o 1 12 o o o 2 13 - - o 2 12 - - + 2 10 o - o 2 11 - o o 3 8 o - o 3 9 - o o 3 7 o o - 3 6 o o o 4 11 - o o 4 12 - o o 4 13 - o o 4 6 o o o 4 7 o o o 4 8 o o o 5 10 o - o 5 6 o o o 5 7 o o o 5 12 o - o 5 13 o - o 5 9 o o o " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[Nd]2[Sb]3[Nd]4[Nd]1[Sb]1[Nd]2[Sb]4[Sb]31\nTe (2c) [Te]1[Nd]2[Nd]3[Te][Nd@@]41[Te][Nd@]13[Nd@]2([Te]4)[Te]1\nNd (2c) [Te][Nd]([Sb]1[Sb][Sb][Sb]1)([Te])([Te])([Te])[Te]", + "composition": "Nd2Sb2Te2", + "cif_symmetrized": "data_NdSbTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 9.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NdSbTe\n_chemical_formula_sum 'Nd2 Sb2 Te2'\n_cell_volume 181.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.5 0.72 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_NdSbTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 9.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSbTe\n_chemical_formula_sum 'Nd2 Sb2 Te2'\n_cell_volume 181.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.75 0.75 0.72 1.0\n Nd Nd1 1 0.25 0.25 0.28 1.0\n Sb Sb2 1 0.75 0.25 0.0 1.0\n Sb Sb3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.38 1.0\n Te Te5 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Nd\nNd 1 5.3\nSb 2 3.4 1 111\nSb 3 3.1 2 63 1 -101\nTe 2 3.2 1 37 3 -29\nTe 1 3.2 2 37 5 180", + "mbid": "mb-log-kvrh-10271", + "atom_sequences": "Nd Nd Sb Sb Te Te", + "atom_sequences_plusplus": "Nd Nd Sb Sb Te Te 4.36 4.36 9.56 90 90 90", + "crystal_text_llm": "4.4 4.4 9.6\n90 90 90\nNd\n0.75 0.75 0.72\nNd\n0.25 0.25 0.28\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00\nTe\n0.75 0.75 0.38\nTe\n0.25 0.25 0.62", + "slices": "Nd Nd Sb Sb Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "Pm-3m\nLa (1a) [Pt]1234[Pt]567[Pt]893[Pt]3%10%11[Pt]%12%132[Pt]2%141[Pt]1%155[Pt]5%166[Pt]68%10[Pt]8%105[Pt]521[Pt]3%128[La]479%11%13%14%15%166%105\nPt (3c) [Pt@]123[La@]45[Pt@]63[Pt]378[Pt@]92[La@@]21[Pt@@]15[Pt]5%104[La]467[Pt]675[Pt]521[La]396[Pt]8%10475", + "composition": "LaPt3", + "cif_symmetrized": "data_LaPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaPt3\n_chemical_formula_sum 'La1 Pt3'\n_cell_volume 76.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPt3\n_chemical_formula_sum 'La1 Pt3'\n_cell_volume 76.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nPt 1 3.0\nPt 1 3.0 2 60\nPt 1 3.0 2 60 3 71", + "mbid": "mb-log-kvrh-10273", + "atom_sequences": "La Pt Pt Pt", + "atom_sequences_plusplus": "La Pt Pt Pt 4.24 4.24 4.24 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "La Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P2/c\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nFe (2f) [O][Fe]([O])([O])([O])([O])[O]\nO (4g) [Mn]O[Fe].[Fe]\nO (4g) [O][Mn]O[Mn].[Fe]", + "composition": "Fe2Mn2O8", + "cif_symmetrized": "data_MnFeO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.41\n_cell_length_b 5.58\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MnFeO4\n_chemical_formula_sum 'Mn2 Fe2 O8'\n_cell_volume 122.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.15 0.25 1.0\n Fe Fe1 2 0.5 0.34 0.75 1.0\n O O2 4 0.23 0.11 0.93 1.0\n O O3 4 0.25 0.38 0.41 1.0\n", + "cif_p1": "data_MnFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 5.58\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFeO4\n_chemical_formula_sum 'Mn2 Fe2 O8'\n_cell_volume 122.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.85 0.75 1.0\n Mn Mn1 1 0.0 0.15 0.25 1.0\n Fe Fe2 1 0.5 0.34 0.75 1.0\n Fe Fe3 1 0.5 0.66 0.25 1.0\n O O4 1 0.23 0.11 0.57 1.0\n O O5 1 0.23 0.89 0.07 1.0\n O O6 1 0.25 0.62 0.59 1.0\n O O7 1 0.25 0.38 0.09 1.0\n O O8 1 0.75 0.62 0.91 1.0\n O O9 1 0.75 0.38 0.41 1.0\n O O10 1 0.77 0.11 0.93 1.0\n O O11 1 0.77 0.89 0.43 1.0\n", + "zmatrix": "Mn\nMn 1 4.7\nFe 2 3.5 1 50\nFe 3 3.0 1 63 2 67\nO 2 1.9 3 26 4 165\nO 4 2.0 1 74 2 101\nO 1 1.9 4 28 3 -15\nO 2 1.9 4 25 5 -143\nO 3 2.1 7 82 4 89\nO 3 2.0 4 42 8 85\nO 3 2.0 9 90 5 176\nO 4 2.0 9 54 7 126", + "mbid": "mb-log-kvrh-10277", + "atom_sequences": "Mn Mn Fe Fe O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Fe Fe O O O O O O O O 4.41 5.58 4.98 90 89 90", + "crystal_text_llm": "4.4 5.6 5.0\n90 89 90\nMn\n0.00 0.85 0.75\nMn\n0.00 0.15 0.25\nFe\n0.50 0.34 0.75\nFe\n0.50 0.66 0.25\nO\n0.23 0.11 0.57\nO\n0.23 0.89 0.07\nO\n0.25 0.62 0.59\nO\n0.25 0.38 0.09\nO\n0.75 0.62 0.91\nO\n0.75 0.38 0.41\nO\n0.77 0.11 0.93\nO\n0.77 0.89 0.43", + "slices": "Mn Mn Fe Fe O O O O O O O O 0 8 - o o 0 11 - o o 0 10 - + o 0 6 o o o 0 4 o + o 0 5 o o + 1 10 - o - 1 11 - - o 1 9 - o o 1 5 o - o 1 4 o o o 1 7 o o o 2 4 o o o 2 6 o o o 2 7 o o + 2 10 o o o 2 9 o o o 2 8 o o o 3 7 o o o 3 6 o o o 3 5 o o o 3 8 o o - 3 9 o o o 3 11 o o o " + }, + { + "local_env": "P-3m1\nCa (1a) [As][Ca][As].[As].[As].[As].[As]\nAs (2d) [Ca]1[Mn]2[Ca][Mn@@]34[Mn@@]52[Mn@@]1([Ca]3)[As]45\nMn (2d) [Mn]1[As][Mn]23451[As][Mn]4[As]5[Mn]3[As]2", + "composition": "As2CaMn2", + "cif_symmetrized": "data_Ca(MnAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(MnAs)2\n_chemical_formula_sum 'Ca1 Mn2 As2'\n_cell_volume 96.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mn Mn1 2 0.33 0.67 0.62 1.0\n As As2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Ca(MnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(MnAs)2\n_chemical_formula_sum 'Ca1 Mn2 As2'\n_cell_volume 96.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.33 0.67 0.62 1.0\n Mn Mn2 1 0.67 0.33 0.38 1.0\n As As3 1 0.67 0.33 0.73 1.0\n As As4 1 0.33 0.67 0.27 1.0\n", + "zmatrix": "Ca\nMn 1 4.9\nMn 2 2.8 1 46\nAs 3 2.4 2 55 1 -145\nAs 2 2.4 3 55 1 -35", + "mbid": "mb-log-kvrh-10295", + "atom_sequences": "Ca Mn Mn As As", + "atom_sequences_plusplus": "Ca Mn Mn As As 4.0 4.0 7.0 90 90 120", + "crystal_text_llm": "4.0 4.0 7.0\n90 90 119\nCa\n0.00 0.00 0.00\nMn\n0.33 0.67 0.62\nMn\n0.67 0.33 0.38\nAs\n0.67 0.33 0.73\nAs\n0.33 0.67 0.27", + "slices": "Ca Mn Mn As As 0 1 - - - 0 1 o - - 0 1 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Cr@]34[Cr@]51[Cr@]16[Cr@]73[Si@]34[Th]489%10[Si@]%112[Cr@]2%12[Cr@@]%13%11[Si@@]39[Cr@]3%13[Cr@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCr (2d) [Cr]1[Si]234[Th][Si]56([Th]2)[Cr]2784[Si]41([Th][Si]8([Cr]32)([Th]4)[Cr]6)[Cr]57\nSi (2e) [Th]1[Si]234[Si]5671[Cr@]18[Th@@]93[Th]3%104[Th@@]42[Cr@]51[Cr]7%104[Cr]6893", + "composition": "Cr2Si2Th", + "cif_symmetrized": "data_Th(CrSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 10.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(CrSi)2\n_chemical_formula_sum 'Th2 Cr4 Si4'\n_cell_volume 169.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Cr Cr1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Th(CrSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.0\n_cell_angle_alpha 109.5\n_cell_angle_beta 109.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(CrSi)2\n_chemical_formula_sum 'Th1 Cr2 Si2'\n_cell_volume 84.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Cr Cr2 1 0.25 0.75 0.5 1.0\n Cr Cr3 1 0.75 0.25 0.5 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Th\nCr 1 3.3\nCr 2 2.8 1 65\nSi 3 2.4 2 54 1 74\nSi 2 2.4 3 54 4 180", + "mbid": "mb-log-kvrh-10313", + "atom_sequences": "Th Cr Cr Si Si", + "atom_sequences_plusplus": "Th Cr Cr Si Si 4.0 4.0 6.0 109 109 90", + "crystal_text_llm": "4.0 4.0 6.0\n109 109 89\nTh\n0.00 0.00 0.00\nCr\n0.25 0.75 0.50\nCr\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", + "slices": "Th Cr Cr Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Ac]234[Ac]561[Ac@@]14[Ac@]47[Ac@]83[Ac@@]32[Ac@]25[Ac@]56[Ac@@]17[Ac@@]15[Ac@@]32[Ac@]481\nAc (1b) [Sr]1[Ac]2[Ac]3[Sr][Ac]456[Ac]71([Sr]4)[Ac]1[Ac]457([Ac@@]52[Ac@@]34[Sr]5)[Ac]61\nAc (2d) [Ac]1[Ac][Ac@@]23[Sr][Ac@]45[Ac]3[Ac@@]3([Ac]1[Ac@]([Sr]4)([Ac]5)[Sr]3)[Sr]2", + "composition": "Ac3Sr", + "cif_symmetrized": "data_SrAc3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 11.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SrAc3\n_chemical_formula_sum 'Sr2 Ac6'\n_cell_volume 374.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ac Ac1 4 0.0 0.5 0.25 1.0\n Ac Ac2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SrAc3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 131.49\n_cell_angle_beta 131.49\n_cell_angle_gamma 71.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAc3\n_chemical_formula_sum 'Sr1 Ac3'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ac Ac1 1 0.5 0.5 0.0 1.0\n Ac Ac2 1 0.75 0.25 0.5 1.0\n Ac Ac3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nAc 1 5.7\nAc 2 4.0 1 45\nAc 2 4.0 1 45 3 -90", + "mbid": "mb-log-kvrh-10316", + "atom_sequences": "Sr Ac Ac Ac", + "atom_sequences_plusplus": "Sr Ac Ac Ac 6.98 6.98 6.98 131 131 71", + "crystal_text_llm": "7.0 7.0 7.0\n131 131 71\nSr\n0.00 0.00 0.00\nAc\n0.50 0.50 0.00\nAc\n0.75 0.25 0.50\nAc\n0.25 0.75 0.50", + "slices": "Sr Ac Ac Ac 0 1 - - - 0 1 - o o 0 1 o - o 0 1 o o + 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 1 3 o - - 1 3 o o - 1 3 o o o 1 3 + o o 1 2 - o - 1 2 o o - 1 2 o o o 1 2 o + o 2 3 o - - 2 3 o o o 2 3 + - o 2 3 + o + " + }, + { + "local_env": "C2/m\nO (1a) [V]O[V]\nY (2h) [O][Y]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]O[Y][V][Y]\nO (4j) [V]O[Y].[Y]", + "composition": "O7V2Y2", + "cif_symmetrized": "data_Y2V2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.72\n_cell_length_b 9.54\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y2V2O7\n_chemical_formula_sum 'Y4 V4 O14'\n_cell_volume 330.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.31 0.5 1.0\n V V1 4 0.24 0.0 0.9 1.0\n O O2 8 0.23 0.16 0.71 1.0\n O O3 4 0.08 0.5 0.78 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Y2V2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.83\n_cell_length_c 5.24\n_cell_angle_alpha 83.87\n_cell_angle_beta 96.13\n_cell_angle_gamma 70.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2V2O7\n_chemical_formula_sum 'Y2 V2 O7'\n_cell_volume 165.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.31 0.31 0.5 1.0\n Y Y1 1 0.69 0.69 0.5 1.0\n V V2 1 0.24 0.76 0.9 1.0\n V V3 1 0.76 0.24 0.1 1.0\n O O4 1 0.07 0.61 0.71 1.0\n O O5 1 0.39 0.93 0.71 1.0\n O O6 1 0.42 0.58 0.22 1.0\n O O7 1 0.58 0.42 0.78 1.0\n O O8 1 0.0 0.0 0.0 1.0\n O O9 1 0.61 0.07 0.29 1.0\n O O10 1 0.93 0.39 0.29 1.0\n", + "zmatrix": "Y\nY 1 3.6\nV 2 3.5 1 59\nV 2 3.5 1 59 3 180\nO 3 1.8 1 38 2 145\nO 3 1.8 2 38 5 -124\nO 1 2.3 2 39 4 -56\nO 1 2.3 2 39 3 -56\nO 1 4.0 7 101 4 -73\nO 4 1.8 1 38 7 -168\nO 4 1.8 2 38 7 168", + "mbid": "mb-log-kvrh-10326", + "atom_sequences": "Y Y V V O O O O O O O", + "atom_sequences_plusplus": "Y Y V V O O O O O O O 5.83 5.83 5.24 83 96 70", + "crystal_text_llm": "5.8 5.8 5.2\n83 96 70\nY\n0.31 0.31 0.50\nY\n0.69 0.69 0.50\nV\n0.24 0.76 0.90\nV\n0.76 0.24 0.10\nO\n0.07 0.61 0.71\nO\n0.39 0.93 0.71\nO\n0.42 0.58 0.22\nO\n0.58 0.42 0.78\nO\n0.00 0.00 0.00\nO\n0.61 0.07 0.29\nO\n0.93 0.39 0.29", + "slices": "Y Y V V O O O O O O O 0 5 o - o 0 10 - o o 0 4 o o o 0 9 o o o 0 6 o o o 0 7 o o o 1 6 o o o 1 7 o o o 1 5 o o o 1 10 o o o 1 4 + o o 1 9 o + o 2 4 o o o 2 8 o + + 2 6 o o + 2 5 o o o 3 9 o o o 3 7 o o - 3 8 + o o 3 10 o o o " + }, + { + "local_env": "P-4m2\nMg (1b) Cl[Mg]Cl.[Cl].[Cl]\nCl (2g) [Mg]Cl.[Mg]", + "composition": "Cl2Mg", + "cif_symmetrized": "data_MgCl2\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 87.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Cl Cl1 2 0.0 0.5 0.23 1.0\n", + "cif_p1": "data_MgCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 87.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Cl Cl1 1 0.0 0.5 0.23 1.0\n Cl Cl2 1 0.5 0.0 0.77 1.0\n", + "zmatrix": "Mg\nCl 1 2.4\nCl 2 4.1 1 91", + "mbid": "mb-log-kvrh-10360", + "atom_sequences": "Mg Cl Cl", + "atom_sequences_plusplus": "Mg Cl Cl 3.93 3.93 5.66 90 90 90", + "crystal_text_llm": "3.9 3.9 5.7\n90 90 90\nMg\n0.50 0.50 0.00\nCl\n0.00 0.50 0.23\nCl\n0.50 0.00 0.77", + "slices": "Mg Cl Cl 0 1 o o o 0 1 + o o 0 2 o o - 0 2 o + - " + }, + { + "local_env": "P-3m1\nZn (1a) [O][Zn]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "H2O2Zn", + "cif_symmetrized": "data_Zn(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Zn(HO)2\n_chemical_formula_sum 'Zn1 H2 O2'\n_cell_volume 41.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.45 1.0\n O O2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Zn(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 3.24\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(HO)2\n_chemical_formula_sum 'Zn1 H2 O2'\n_cell_volume 41.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n H H1 1 0.67 0.33 0.55 1.0\n H H2 1 0.33 0.67 0.45 1.0\n O O3 1 0.67 0.33 0.77 1.0\n O O4 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Zn\nH 1 3.1\nH 2 1.9 1 61\nO 2 1.0 3 104 1 -144\nO 3 1.0 1 43 2 122", + "mbid": "mb-log-kvrh-10361", + "atom_sequences": "Zn H H O O", + "atom_sequences_plusplus": "Zn H H O O 3.24 3.24 4.52 90 90 120", + "crystal_text_llm": "3.2 3.2 4.5\n90 90 120\nZn\n0.00 0.00 0.00\nH\n0.67 0.33 0.55\nH\n0.33 0.67 0.45\nO\n0.67 0.33 0.77\nO\n0.33 0.67 0.23", + "slices": "Zn H H O O 0 4 - - o 0 4 o o o 0 4 o - o 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 2 4 o o o " + }, + { + "local_env": "R3m\nCs (1a) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nTl (1a) F[Tl](F)F.[F].[F].[F]\nF (3b) F[Tl].[Cs][Tl]", + "composition": "CsF3Tl", + "cif_symmetrized": "data_CsTlF3\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 6.77\n_cell_length_b 6.77\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CsTlF3\n_chemical_formula_sum 'Cs3 Tl3 F9'\n_cell_volume 328.07\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\n 10 '-y+1/3, -x+2/3, z+2/3'\n 11 '-x+y+1/3, y+2/3, z+2/3'\n 12 'x+1/3, x-y+2/3, z+2/3'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-y+2/3, x-y+1/3, z+1/3'\n 15 '-x+y+2/3, -x+1/3, z+1/3'\n 16 '-y+2/3, -x+1/3, z+1/3'\n 17 '-x+y+2/3, y+1/3, z+1/3'\n 18 'x+2/3, x-y+1/3, z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 3 0.0 0.0 0.05 1.0\n Tl Tl1 3 0.0 0.0 0.55 1.0\n F F2 9 0.0 0.5 0.04 1.0\n", + "cif_p1": "data_CsTlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.08\n_cell_angle_beta 90.08\n_cell_angle_gamma 90.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTlF3\n_chemical_formula_sum 'Cs1 Tl1 F3'\n_cell_volume 109.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.05 0.05 0.05 1.0\n Tl Tl1 1 0.55 0.55 0.55 1.0\n F F2 1 0.54 0.05 0.54 1.0\n F F3 1 0.54 0.54 0.05 1.0\n F F4 1 0.05 0.54 0.54 1.0\n", + "zmatrix": "Cs\nTl 1 4.1\nF 2 2.4 1 54\nF 2 2.4 1 54 3 120\nF 2 2.4 1 54 4 120", + "mbid": "mb-log-kvrh-10365", + "atom_sequences": "Cs Tl F F F", + "atom_sequences_plusplus": "Cs Tl F F F 4.78 4.78 4.78 90 90 90", + "crystal_text_llm": "4.8 4.8 4.8\n90 90 90\nCs\n0.05 0.05 0.05\nTl\n0.55 0.55 0.55\nF\n0.54 0.05 0.54\nF\n0.54 0.54 0.05\nF\n0.05 0.54 0.54", + "slices": "Cs Tl F F F 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Ni]1234[Ni@]56[Ni@]71[Ni@]18[Ni]9%103[Sn@]32[Ni]249[Ni@@]45[Ni@@]56[Ni@@]71[Ni]135[Ni@@]8%10[Ni@]241\nN (1b) [N@@]123[Ni]456[Ni]781[Ni]124[Ni@@]26[Ni]357[Ni@]812\nNi (3c) [N][Ni][N]", + "composition": "NNi3Sn", + "cif_symmetrized": "data_Ni3SnN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ni3SnN\n_chemical_formula_sum 'Ni3 Sn1 N1'\n_cell_volume 59.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ni3SnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3SnN\n_chemical_formula_sum 'Ni3 Sn1 N1'\n_cell_volume 59.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ni\nNi 1 2.8\nNi 2 2.8 1 60\nSn 2 2.8 1 60 3 71\nN 1 2.0 2 45 3 55", + "mbid": "mb-log-kvrh-10368", + "atom_sequences": "Ni Ni Ni Sn N", + "atom_sequences_plusplus": "Ni Ni Ni Sn N 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Ni Ni Ni Sn N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P1\nF (1a) [Li]F.[Li][Mn].[Mn]\nF (1a) [Li]F.[Li][Mn].[Mn]\nF (1a) [Li]F.[Li][Mn].[Mn]\nF (1a) [Li]F.[Li][Mn].[Mn]\nLi (1a) [Li]F.[O].[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[O].[F].[F].[F]\nO (1a) [Li][Mn]O[Mn].[Li]\nO (1a) [Mn]O[Mn].[Li].[Li]\nMn (1a) [O][Mn](F)(F)(F)(F)[O]\nMn (1a) [O][Mn](F)(F)(F)(F)[O]", + "composition": "F4Li2Mn2O2", + "cif_symmetrized": "data_LiMnOF2\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 8.67\n_cell_length_b 5.34\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 126.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural LiMnOF2\n_chemical_formula_sum 'Li4 Mn4 O4 F8'\n_cell_volume 215.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.2 0.72 0.84 1.0\n Mn Mn1 4 0.49 0.25 0.21 1.0\n O O2 4 0.24 0.37 1.0 1.0\n F F3 4 0.07 0.07 0.46 1.0\n F F4 4 0.43 0.08 0.51 1.0\n", + "cif_p1": "data_LiMnOF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.44\n_cell_length_c 5.09\n_cell_angle_alpha 114.01\n_cell_angle_beta 58.38\n_cell_angle_gamma 119.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnOF2\n_chemical_formula_sum 'Li2 Mn2 O2 F4'\n_cell_volume 107.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.41 0.34 0.45 1.0\n Li Li1 1 0.98 0.84 0.95 1.0\n Mn Mn2 1 0.73 0.21 0.73 1.0\n Mn Mn3 1 0.24 0.71 0.23 1.0\n O O4 1 0.36 1.0 0.02 1.0\n O O5 1 0.1 0.5 0.52 1.0\n F F6 1 0.01 0.01 0.66 1.0\n F F7 1 0.63 0.96 0.33 1.0\n F F8 1 0.5 0.47 0.84 1.0\n F F9 1 0.84 0.51 0.16 1.0\n", + "zmatrix": "Li\nLi 1 4.2\nMn 2 2.9 1 50\nMn 1 3.3 2 115 3 -176\nO 4 1.9 1 151 2 56\nO 4 1.9 1 33 5 -156\nF 1 2.1 6 84 3 70\nF 4 2.0 5 87 6 -66\nF 1 2.0 3 38 2 -41\nF 1 2.0 8 62 9 -93", + "mbid": "mb-log-kvrh-10369", + "atom_sequences": "Li Li Mn Mn O O F F F F", + "atom_sequences_plusplus": "Li Li Mn Mn O O F F F F 5.34 5.44 5.09 114 58 119", + "crystal_text_llm": "5.3 5.4 5.1\n114 58 119\nLi\n0.41 0.34 0.45\nLi\n0.98 0.84 0.95\nMn\n0.73 0.21 0.73\nMn\n0.24 0.71 0.23\nO\n0.36 1.00 0.02\nO\n0.10 0.50 0.52\nF\n0.01 0.01 0.66\nF\n0.63 0.96 0.33\nF\n0.50 0.47 0.84\nF\n0.84 0.51 0.16", + "slices": "Li Li Mn Mn O O F F F F 0 6 o o o 0 5 o o o 0 4 o - o 0 9 o o o 0 8 o o o 1 9 o o + 1 6 + + o 1 7 o o + 1 5 + o o 1 4 + o + 2 7 o - o 2 4 o - + 2 8 o o o 2 9 o o + 2 6 + o o 2 5 + o o 3 9 - o o 3 5 o o o 3 6 o + o 3 8 o o - 3 4 o o o 3 7 o o o " + }, + { + "local_env": "Cc\nO (2a) [Fe]O[Fe].[Fe].[Fe]\nO (2a) [Fe]O[Fe].[Fe].[Fe]\nFe (2a) [O][Fe]([O])([O])[O]\nFe (2a) [O][Fe]([O])([O])[O]", + "composition": "Fe4O4", + "cif_symmetrized": "data_FeO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 10.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural FeO\n_chemical_formula_sum 'Fe4 O4'\n_cell_volume 107.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.22 1.0\n Fe Fe1 2 0.33 0.67 0.97 1.0\n O O2 2 0.0 0.0 0.03 1.0\n O O3 2 0.33 0.67 0.78 1.0\n", + "cif_p1": "data_FeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.41\n_cell_length_c 10.72\n_cell_angle_alpha 91.45\n_cell_angle_beta 89.27\n_cell_angle_gamma 120.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeO\n_chemical_formula_sum 'Fe4 O4'\n_cell_volume 107.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.33 0.67 0.97 1.0\n Fe Fe1 1 1.0 0.01 0.22 1.0\n Fe Fe2 1 0.0 0.01 0.72 1.0\n Fe Fe3 1 0.67 0.33 0.47 1.0\n O O4 1 0.33 0.67 0.78 1.0\n O O5 1 0.0 0.99 0.53 1.0\n O O6 1 1.0 0.99 0.03 1.0\n O O7 1 0.67 0.34 0.28 1.0\n", + "zmatrix": "Fe\nFe 1 8.8\nFe 1 3.3 2 32\nFe 2 3.3 3 17 1 -37\nO 3 2.0 1 38 4 -36\nO 5 3.3 4 67 3 -108\nO 2 4.0 4 91 6 24\nO 2 2.0 4 38 7 -24", + "mbid": "mb-log-kvrh-10379", + "atom_sequences": "Fe Fe Fe Fe O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O 3.4 3.41 10.72 91 89 120", + "crystal_text_llm": "3.4 3.4 10.7\n91 89 120\nFe\n0.33 0.67 0.97\nFe\n1.00 0.01 0.22\nFe\n0.00 0.01 0.72\nFe\n0.67 0.33 0.47\nO\n0.33 0.67 0.78\nO\n0.00 0.99 0.53\nO\n1.00 0.99 0.03\nO\n0.67 0.34 0.28", + "slices": "Fe Fe Fe Fe O O O O 0 4 o o o 0 6 - o + 0 6 - - + 0 6 o o + 1 7 o o o 1 7 o - o 1 7 + o o 1 6 o - o 2 4 - - o 2 4 o o o 2 4 o - o 2 5 o - o 3 5 o - o 3 5 + - o 3 5 + o o 3 7 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Zn][Mg][Mg][Zn]\nZn (1a) [Zn]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nBi (1b) [Mg]1[Mg]=[Mg][Mg]=[Bi]1.[Mg][Mg][Mg][Mg].[Mg][Mg].[Zn].[Zn]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Zn]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg].[Zn]\nMg (2e) [Mg][Bi][Mg][Mg][Bi][Mg][Mg].[Mg][Mg][Zn].[Mg][Mg][Zn]", + "composition": "BiMg6Zn", + "cif_symmetrized": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.34\n_cell_length_b 6.23\n_cell_length_c 11.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg12 Zn2 Bi2'\n_cell_volume 366.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zn Zn4 2 0.0 0.0 0.85 1.0\n Bi Bi5 2 0.5 0.0 0.66 1.0\n", + "cif_p1": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.33\n_cell_length_b 6.33\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg6 Zn1 Bi1'\n_cell_volume 183.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.15 0.35 0.25 1.0\n Bi Bi7 1 0.34 0.16 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.2 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.3 4 89 3 137\nMg 4 3.1 5 30 2 -89\nZn 1 3.0 3 61 4 -71\nBi 6 3.1 4 60 5 0", + "mbid": "mb-log-kvrh-10381", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Bi 6.33 6.33 5.34 90 90 121", + "crystal_text_llm": "6.3 6.3 5.3\n90 90 121\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.15 0.35 0.25\nBi\n0.34 0.16 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Zn Bi 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "P6_3mc\nRu (2a) [N][Ru]([N])[N]\nNa (2b) [Na]N([Na])[Na].[Ru]N([Ru])[Ru].[Na][N][Na].[Na][N][Na]\nN (2b) [Ru]N([Ru])[Ru]", + "composition": "N2Na2Ru2", + "cif_symmetrized": "data_NaRuN\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 10.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural NaRuN\n_chemical_formula_sum 'Na2 Ru2 N2'\n_cell_volume 90.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.33 0.67 0.26 1.0\n Ru Ru1 2 0.0 0.0 0.02 1.0\n N N2 2 0.33 0.67 0.56 1.0\n", + "cif_p1": "data_NaRuN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 10.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRuN\n_chemical_formula_sum 'Na2 Ru2 N2'\n_cell_volume 90.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.67 0.33 0.76 1.0\n Na Na1 1 0.33 0.67 0.26 1.0\n Ru Ru2 1 0.0 0.0 0.52 1.0\n Ru Ru3 1 0.0 0.0 0.02 1.0\n N N4 1 0.33 0.67 0.56 1.0\n N N5 1 0.67 0.33 0.06 1.0\n", + "zmatrix": "Na\nNa 1 5.3\nRu 1 3.1 2 31\nRu 2 3.1 3 107 1 144\nN 3 1.9 1 61 2 -39\nN 4 1.9 2 61 3 -106", + "mbid": "mb-log-kvrh-10384", + "atom_sequences": "Na Na Ru Ru N N", + "atom_sequences_plusplus": "Na Na Ru Ru N N 3.23 3.23 10.02 90 90 120", + "crystal_text_llm": "3.2 3.2 10.0\n90 90 119\nNa\n0.67 0.33 0.76\nNa\n0.33 0.67 0.26\nRu\n0.00 0.00 0.52\nRu\n0.00 0.00 0.02\nN\n0.33 0.67 0.56\nN\n0.67 0.33 0.06", + "slices": "Na Na Ru Ru N N 0 2 o o o 0 2 + o o 0 2 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 3 o o + 0 3 + o + 0 3 + + + 0 0 + + o 0 0 o + o 0 0 + o o 0 5 o o + 1 3 o o o 1 3 o + o 1 3 + + o 1 5 - o o 1 5 o o o 1 5 o + o 1 2 o o o 1 2 o + o 1 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 2 4 - - o 2 4 o - o 2 4 o o o 3 5 - - o 3 5 - o o 3 5 o o o " + }, + { + "local_env": "P6/mmm\nLa (1a) [Si]1234[La]5678[Si]9%10%11[Ru]%12%132[Ru]2%141[Si]1%155[Ru]5%163[Ru]349[La]49%17%16[Ru]%16%155[Si]5%158[Ru]821[La]12%12%14[Ru]%12%10%13[Si]%10%136[Ru]%1134[Ru]39%10[Si]47([Ru]1%12%13[Ru]%15824)[Ru]%17%1653\nSi (2c) [Ru]1234[Ru]567[Ru]891[La]12[Ru]2%10%11[Si]%12468[Ru]41%10[La]35[Ru]%11%124[La]792\nRu (3g) [La]1[Si]234[La][Si]561[Ru]1784[Ru]43[Ru]2[Si]274[La][Si]38([Ru]5[Ru]613)[La]2", + "composition": "LaRu3Si2", + "cif_symmetrized": "data_LaSi2Ru3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LaSi2Ru3\n_chemical_formula_sum 'La1 Si2 Ru3'\n_cell_volume 101.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Ru Ru2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaSi2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2Ru3\n_chemical_formula_sum 'La1 Si2 Ru3'\n_cell_volume 101.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.67 0.33 0.0 1.0\n Si Si2 1 0.33 0.67 0.0 1.0\n Ru Ru3 1 0.5 0.0 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n Ru Ru5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "La\nSi 1 3.3\nSi 1 3.3 2 60\nRu 2 2.4 1 70 3 129\nRu 3 2.4 1 70 2 -129\nRu 2 2.4 3 47 4 -39", + "mbid": "mb-log-kvrh-10398", + "atom_sequences": "La Si Si Ru Ru Ru", + "atom_sequences_plusplus": "La Si Si Ru Ru Ru 5.72 5.72 3.58 90 90 120", + "crystal_text_llm": "5.7 5.7 3.6\n90 90 120\nLa\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRu\n0.50 0.00 0.50\nRu\n0.00 0.50 0.50\nRu\n0.50 0.50 0.50", + "slices": "La Si Si Ru Ru Ru 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "P6_3/mmc\nIr (2a) [Sb]1[Ir]2[Sb][Ir]341([Sb]2)[Sb][Ir]([Sb]3)[Sb]4\nSb (2c) [Ir][Ir][Sb]1[Ir][Ir]1.[Ir][Ir]", + "composition": "Ir2Sb2", + "cif_symmetrized": "data_SbIr\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SbIr\n_chemical_formula_sum 'Sb2 Ir2'\n_cell_volume 80.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 2 0.33 0.67 0.25 1.0\n Ir Ir1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SbIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIr\n_chemical_formula_sum 'Sb2 Ir2'\n_cell_volume 80.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.67 0.33 0.75 1.0\n Sb Sb1 1 0.33 0.67 0.25 1.0\n Ir Ir2 1 0.0 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sb\nSb 1 3.7\nIr 1 2.7 2 48\nIr 2 2.7 3 62 1 132", + "mbid": "mb-log-kvrh-10403", + "atom_sequences": "Sb Sb Ir Ir", + "atom_sequences_plusplus": "Sb Sb Ir Ir 4.06 4.06 5.6 90 90 120", + "crystal_text_llm": "4.1 4.1 5.6\n90 90 120\nSb\n0.67 0.33 0.75\nSb\n0.33 0.67 0.25\nIr\n0.00 0.00 0.50\nIr\n0.00 0.00 0.00", + "slices": "Sb Sb Ir Ir 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4cm\nPd (2a) [O][Pd]([Pd])([Pd])([O])([O])[O]\nBi (4c) [O][Bi]([O])[O].[O].[O].[O]\nO (8d) [Pd]O[Bi]O[Bi]", + "composition": "Bi4O8Pd2", + "cif_symmetrized": "data_Bi2PdO4\n_symmetry_space_group_name_H-M I4cm\n_cell_length_a 9.14\n_cell_length_b 9.14\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 108\n_chemical_formula_structural Bi2PdO4\n_chemical_formula_sum 'Bi8 Pd4 O16'\n_cell_volume 475.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z+1/2'\n 6 'y, x, z+1/2'\n 7 'x, -y, z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 8 0.17 0.33 0.98 1.0\n Pd Pd1 4 0.0 0.0 0.17 1.0\n O O2 16 0.11 0.2 0.66 1.0\n", + "cif_p1": "data_Bi2PdO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 7.06\n_cell_length_c 7.06\n_cell_angle_alpha 80.63\n_cell_angle_beta 66.2\n_cell_angle_gamma 66.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2PdO4\n_chemical_formula_sum 'Bi4 Pd2 O8'\n_cell_volume 237.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.65 0.5 0.15 1.0\n Bi Bi1 1 0.8 0.85 0.5 1.0\n Bi Bi2 1 0.15 0.15 0.5 1.0\n Bi Bi3 1 0.3 0.5 0.85 1.0\n Pd Pd4 1 0.67 0.0 0.0 1.0\n Pd Pd5 1 0.17 0.0 0.0 1.0\n O O6 1 0.55 0.91 0.3 1.0\n O O7 1 0.97 0.09 0.3 1.0\n O O8 1 0.05 0.3 0.91 1.0\n O O9 1 0.77 0.09 0.7 1.0\n O O10 1 0.36 0.91 0.7 1.0\n O O11 1 0.86 0.7 0.91 1.0\n O O12 1 0.47 0.3 0.09 1.0\n O O13 1 0.27 0.7 0.09 1.0\n", + "zmatrix": "Bi\nBi 1 4.3\nBi 1 4.3 2 117\nBi 2 4.3 3 32 1 180\nPd 3 3.6 1 57 4 -151\nPd 5 2.8 3 72 1 -129\nO 2 2.2 1 43 4 -108\nO 1 3.0 5 59 3 82\nO 4 2.2 3 43 8 -137\nO 8 2.5 4 39 9 -72\nO 2 2.2 7 69 4 -42\nO 2 3.0 11 81 4 -65\nO 5 2.0 1 29 3 59\nO 1 2.2 13 69 7 -25", + "mbid": "mb-log-kvrh-10406", + "atom_sequences": "Bi Bi Bi Bi Pd Pd O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi Bi Bi Pd Pd O O O O O O O O 5.7 7.06 7.06 80 66 66", + "crystal_text_llm": "5.7 7.1 7.1\n80 66 66\nBi\n0.65 0.50 0.15\nBi\n0.80 0.85 0.50\nBi\n0.15 0.15 0.50\nBi\n0.30 0.50 0.85\nPd\n0.67 0.00 0.00\nPd\n0.17 0.00 0.00\nO\n0.55 0.91 0.30\nO\n0.97 0.09 0.30\nO\n0.05 0.30 0.91\nO\n0.77 0.09 0.70\nO\n0.36 0.91 0.70\nO\n0.86 0.70 0.91\nO\n0.47 0.30 0.09\nO\n0.27 0.70 0.09", + "slices": "Bi Bi Bi Bi Pd Pd O O O O O O O O 0 12 o o o 0 13 o o o 0 8 + o - 0 11 o o - 1 6 o o o 1 10 o o o 1 7 o + o 1 9 o + o 2 7 - o o 2 9 - o o 2 6 o - o 2 10 o - o 3 8 o o o 3 11 - o o 3 12 o o + 3 13 o o + 4 6 o - o 4 12 o o o 4 11 o - - 4 9 o o - 5 13 o - o 5 7 - o o 5 10 o - - 5 8 o o - 6 10 o o o 7 9 o o o 8 11 - o o 12 13 o o o " + }, + { + "local_env": "Cmcm\nK (2a) [O][K].[O].[O].[O].[O].[O].[O].[O]\nH (2c) [CH]\nC (2c) [O]C=O\nO (4g) [C]=O", + "composition": "C2H2K2O4", + "cif_symmetrized": "data_KHCO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.93\n_cell_length_b 6.95\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural KHCO2\n_chemical_formula_sum 'K4 H4 C4 O8'\n_cell_volume 290.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.0 1.0\n H H1 4 0.0 0.44 0.75 1.0\n C C2 4 0.0 0.4 0.25 1.0\n O O3 8 0.19 0.31 0.25 1.0\n", + "cif_p1": "data_KHCO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 80.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHCO2\n_chemical_formula_sum 'K2 H2 C2 O4'\n_cell_volume 145.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n H H2 1 0.56 0.56 0.25 1.0\n H H3 1 0.44 0.44 0.75 1.0\n C C4 1 0.4 0.4 0.25 1.0\n C C5 1 0.6 0.6 0.75 1.0\n O O6 1 0.12 0.51 0.25 1.0\n O O7 1 0.49 0.88 0.75 1.0\n O O8 1 0.88 0.49 0.75 1.0\n O O9 1 0.51 0.12 0.25 1.0\n", + "zmatrix": "K\nK 1 3.5\nH 1 4.3 2 66\nH 1 3.5 3 54 2 -180\nC 3 1.1 1 24 2 0\nC 4 1.1 3 77 5 -180\nO 5 1.3 3 117 1 90\nO 6 1.3 4 117 3 90\nO 6 1.3 4 117 8 180\nO 5 1.3 3 117 7 180", + "mbid": "mb-log-kvrh-10413", + "atom_sequences": "K K H H C C O O O O", + "atom_sequences_plusplus": "K K H H C C O O O O 4.57 4.57 7.05 90 90 80", + "crystal_text_llm": "4.6 4.6 7.1\n90 90 80\nK\n0.00 0.00 0.50\nK\n0.00 0.00 0.00\nH\n0.56 0.56 0.25\nH\n0.44 0.44 0.75\nC\n0.40 0.40 0.25\nC\n0.60 0.60 0.75\nO\n0.12 0.51 0.25\nO\n0.49 0.88 0.75\nO\n0.88 0.49 0.75\nO\n0.51 0.12 0.25", + "slices": "K K H H C C O O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 8 - - o 0 8 - o o 0 7 - - o 0 7 o - o 0 5 - - o 0 5 - o o 0 5 o - o 0 9 - o o 0 9 o o o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o - o 0 6 o o o 0 1 o o o 0 1 o o + 1 8 - - - 1 8 - o - 1 7 - - - 1 7 o - - 1 5 - - - 1 5 - o - 1 5 o - - 1 2 - - o 1 2 - o o 1 2 o - o 1 3 - o - 1 3 o - - 1 3 o o - 1 9 - o o 1 9 o o o 1 4 - o o 1 4 o - o 1 4 o o o 1 6 o - o 1 6 o o o 2 4 o o o 3 5 o o o 4 6 o o o 4 9 o o o 5 7 o o o 5 8 o o o " + }, + { + "local_env": "Pnnm\nCu (2a) [As][Cu]([As])([As])([As])([As])[As]\nAs (4g) [Cu][As]([As])[Cu].[Cu]", + "composition": "As4Cu2", + "cif_symmetrized": "data_CuAs2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.81\n_cell_length_b 5.96\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural CuAs2\n_chemical_formula_sum 'Cu2 As4'\n_cell_volume 109.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n As As1 4 0.21 0.37 0.0 1.0\n", + "cif_p1": "data_CuAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 4.81\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAs2\n_chemical_formula_sum 'Cu2 As4'\n_cell_volume 109.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n As As2 1 0.5 0.29 0.87 1.0\n As As3 1 0.5 0.71 0.13 1.0\n As As4 1 0.0 0.79 0.63 1.0\n As As5 1 0.0 0.21 0.37 1.0\n", + "zmatrix": "Cu\nCu 1 4.3\nAs 1 2.4 2 114\nAs 1 2.4 2 66 3 180\nAs 1 2.5 3 87 4 156\nAs 2 2.4 1 30 5 -46", + "mbid": "mb-log-kvrh-10416", + "atom_sequences": "Cu Cu As As As As", + "atom_sequences_plusplus": "Cu Cu As As As As 3.82 4.81 5.96 90 90 90", + "crystal_text_llm": "3.8 4.8 6.0\n90 90 90\nCu\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nAs\n0.50 0.29 0.87\nAs\n0.50 0.71 0.13\nAs\n0.00 0.79 0.63\nAs\n0.00 0.21 0.37", + "slices": "Cu Cu As As As As 0 5 o o o 0 5 + o o 0 4 o o o 0 4 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 4 o - - 1 5 o o o 2 3 o o + 4 5 o + o " + }, + { + "local_env": "C2/m\nCr (1a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Cr][Fe@]1([Fe])[Fe][Se]1.[Se]\nSe (2i) [Fe]1[Se][Fe][Cr][Se][Cr][Fe][Se]1\nFe (2i) [Se][Fe]([Se])([Se])([Se])([Se])[Se]", + "composition": "CrFe2Se4", + "cif_symmetrized": "data_Cr(FeSe2)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.81\n_cell_length_b 3.53\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Cr(FeSe2)2\n_chemical_formula_sum 'Cr2 Fe4 Se8'\n_cell_volume 249.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.24 0.5 0.69 1.0\n Se Se2 4 0.11 0.0 0.46 1.0\n Se Se3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_Cr(FeSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 6.19\n_cell_length_c 6.64\n_cell_angle_alpha 115.94\n_cell_angle_beta 105.39\n_cell_angle_gamma 89.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr(FeSe2)2\n_chemical_formula_sum 'Cr1 Fe2 Se4'\n_cell_volume 124.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.26 0.31 0.51 1.0\n Fe Fe2 1 0.74 0.69 0.49 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.89 0.54 0.77 1.0\n Se Se5 1 0.11 0.46 0.23 1.0\n Se Se6 1 0.36 0.02 0.72 1.0\n", + "zmatrix": "Cr\nFe 1 3.0\nFe 2 3.0 1 94\nSe 3 2.7 2 138 1 56\nSe 3 2.4 2 51 1 -142\nSe 2 2.4 3 51 1 -38\nSe 2 2.7 5 89 1 114", + "mbid": "mb-log-kvrh-10429", + "atom_sequences": "Cr Fe Fe Se Se Se Se", + "atom_sequences_plusplus": "Cr Fe Fe Se Se Se Se 3.53 6.19 6.64 115 105 89", + "crystal_text_llm": "3.5 6.2 6.6\n115 105 89\nCr\n0.00 0.00 0.00\nFe\n0.26 0.31 0.51\nFe\n0.74 0.69 0.49\nSe\n0.64 0.98 0.28\nSe\n0.89 0.54 0.77\nSe\n0.11 0.46 0.23\nSe\n0.36 0.02 0.72", + "slices": "Cr Fe Fe Se Se Se Se 0 4 - - - 0 2 - - - 0 3 - - o 0 3 o - o 0 6 - o - 0 6 o o - 0 5 o o o 0 1 o o o 1 3 - - o 1 3 o - o 1 5 o o o 1 4 - o o 1 4 o o o 1 6 o o o 2 5 o o o 2 5 + o o 2 3 o o o 2 6 o + o 2 6 + + o 2 4 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Cu]2[Mg][Mg][Mg][Cu]([Mg]1)[Mg][Mg][Mg]2.[Mg].[Mg]\nMg (1a) [Mg][Mg][Cd]1([Mg])([Mg][Mg])[Mg][Mg][Mg][Mg][Cd]([Mg]1)[Mg]\nCu (1b) [Mg]1[Mg][Cu]2([Mg]1)[Mg][Mg][Mg]2.[Mg][Cd][Mg][Mg][Cd][Mg]\nCd (1b) [Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cd]1.[Mg]\nMg (2d) [Mg]1[Mg][Cu][Cd]2[Mg][Cd]([Cu][Mg]1)[Mg]2.[Mg]1[Mg][Mg][Mg]1\nMg (2e) [Mg]1[Cd]2[Cu]1[Mg]2.[Mg][Cu]1([Mg][Mg]1)[Cd]1[Mg][Mg][Mg]1.[Mg]", + "composition": "CdCuMg6", + "cif_symmetrized": "data_Mg6CdCu\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.94\n_cell_length_b 6.31\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdCu\n_chemical_formula_sum 'Mg12 Cd2 Cu2'\n_cell_volume 330.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.09 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Cd Cd4 2 0.5 0.0 0.67 1.0\n Cu Cu5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_Mg6CdCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.31\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdCu\n_chemical_formula_sum 'Mg6 Cd1 Cu1'\n_cell_volume 165.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.84 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.17 0.83 0.25 1.0\n Cu Cu7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.1 2 89\nMg 3 3.1 2 45 1 -180\nMg 1 3.1 3 62 4 126\nMg 2 3.1 1 59 3 56\nCd 4 3.1 2 60 6 179\nCu 3 3.0 4 60 2 -55", + "mbid": "mb-log-kvrh-10431", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Cu 6.16 6.31 4.94 90 90 120", + "crystal_text_llm": "6.2 6.3 4.9\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.84 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.17 0.83 0.25\nCu\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Cu 0 2 o o - 0 2 o o o 0 7 o o o 0 7 + o o 0 6 o - o 0 6 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + + o 1 6 o o o 1 6 + o o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o - o 2 6 o - o 2 6 o - + 3 4 - o o 3 4 o + o 3 6 o o o 3 6 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 7 o o + 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 + o o 5 6 + o + 6 7 o + o 6 7 o o o " + }, + { + "local_env": "Pm-3m\nBe (1a) [Be]1[Ni]234[Ni]561[Ni@]14[Ni@@]47[Ni@]83[Ni@]32[Ni@@]25[Ni@]56[Ni@]17[Ni@@]15[Ni@]32[Ni@]481\nNi (3c) [Ni]1[Ni]2[Be][Ni@]34[Ni@]56[Ni]782[Ni]1[Be][Ni@@]5([Ni]3)[Ni]46([Be]7)[Be]8", + "composition": "BeNi3", + "cif_symmetrized": "data_BeNi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BeNi3\n_chemical_formula_sum 'Be1 Ni3'\n_cell_volume 39.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BeNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNi3\n_chemical_formula_sum 'Be1 Ni3'\n_cell_volume 39.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Be\nNi 1 2.4\nNi 1 2.4 2 60\nNi 1 2.4 2 60 3 -71", + "mbid": "mb-log-kvrh-10442", + "atom_sequences": "Be Ni Ni Ni", + "atom_sequences_plusplus": "Be Ni Ni Ni 3.42 3.42 3.42 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nBe\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.00", + "slices": "Be Ni Ni Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pnnm\nCr (2a) [Sb][Cr]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Sb][Cr][Sb]([Cr][Sb])[Cr].[Sb]", + "composition": "Cr2Sb4", + "cif_symmetrized": "data_CrSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 6.0\n_cell_length_b 6.9\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural CrSb2\n_chemical_formula_sum 'Cr2 Sb4'\n_cell_volume 142.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Sb Sb1 4 0.18 0.36 0.0 1.0\n", + "cif_p1": "data_CrSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 6.0\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSb2\n_chemical_formula_sum 'Cr2 Sb4'\n_cell_volume 142.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Sb Sb2 1 0.0 0.82 0.64 1.0\n Sb Sb3 1 0.5 0.68 0.14 1.0\n Sb Sb4 1 0.0 0.18 0.36 1.0\n Sb Sb5 1 0.5 0.32 0.86 1.0\n", + "zmatrix": "Cr\nCr 1 4.9\nSb 2 2.7 1 117\nSb 2 2.7 3 92 1 64\nSb 1 2.7 2 27 4 -141\nSb 2 2.7 3 88 5 -92", + "mbid": "mb-log-kvrh-10444", + "atom_sequences": "Cr Cr Sb Sb Sb Sb", + "atom_sequences_plusplus": "Cr Cr Sb Sb Sb Sb 3.43 6.0 6.9 90 90 90", + "crystal_text_llm": "3.4 6.0 6.9\n90 90 90\nCr\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nSb\n0.00 0.82 0.64\nSb\n0.50 0.68 0.14\nSb\n0.00 0.18 0.36\nSb\n0.50 0.32 0.86", + "slices": "Cr Cr Sb Sb Sb Sb 0 3 - - o 0 3 o - o 0 5 - o - 0 5 o o - 0 2 o - - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 + o o 1 5 o o o 1 3 o o o 2 4 o + o 3 5 o o - " + }, + { + "local_env": "Pm-3m\nPu (1a) [Te]1[Pu][Te][Pu]2[Te][Pu]([Te][Pu]1)[Te][Pu]1([Te]2)[Te][Pu][Te]1.[Pu]\nTe (1b) [Te]1[Pu@]23[Pu@]45[Te][Pu]6789[Pu@]1([Pu@@]12[Pu]57([Te]1)[Te]9)[Pu]123[Pu]46([Te]1)([Te]2)[Te]8", + "composition": "PuTe", + "cif_symmetrized": "data_PuTe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PuTe\n_chemical_formula_sum 'Pu1 Te1'\n_cell_volume 55.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_PuTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuTe\n_chemical_formula_sum 'Pu1 Te1'\n_cell_volume 55.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Pu\nTe 1 3.3", + "mbid": "mb-log-kvrh-10470", + "atom_sequences": "Pu Te", + "atom_sequences_plusplus": "Pu Te 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nPu\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50", + "slices": "Pu Te 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]([Ge]1[Mn@@]23[Mn@@]41[Ge][Mn@@]14[Mn@@]3([Ge]2)[Ge]1)[Ge]1[Mn@@]23[Mn@@]41[Ge][Mn@@]14[Mn@@]3([Ge]2)[Ge]1\nMn (2d) [Ge]12[Mn]3[Mn]456782[Mn]1[Ge]5[Mn]7[Ge]6[Mn]8[Ge]34\nGe (2e) [Mn]12[Mn]3[Ge]42[Mn]1[Mn]34", + "composition": "BaGe2Mn2", + "cif_symmetrized": "data_Ba(MnGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(MnGe)2\n_chemical_formula_sum 'Ba2 Mn4 Ge4'\n_cell_volume 224.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ba(MnGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 6.81\n_cell_angle_alpha 108.36\n_cell_angle_beta 108.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnGe)2\n_chemical_formula_sum 'Ba1 Mn2 Ge2'\n_cell_volume 112.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.25 0.75 0.5 1.0\n Mn Mn1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.65 0.65 0.3 1.0\n Ge Ge3 1 0.35 0.35 0.7 1.0\n", + "zmatrix": "Ba\nMn 1 3.7\nMn 2 3.0 1 66\nGe 2 2.5 3 52 1 -77\nGe 2 2.5 3 52 4 180", + "mbid": "mb-log-kvrh-10471", + "atom_sequences": "Ba Mn Mn Ge Ge", + "atom_sequences_plusplus": "Ba Mn Mn Ge Ge 4.29 4.29 6.81 108 108 90", + "crystal_text_llm": "4.3 4.3 6.8\n108 108 89\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nGe\n0.65 0.65 0.30\nGe\n0.35 0.35 0.70", + "slices": "Ba Mn Mn Ge Ge 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3mc\nB (2b) [As][B]([As])([As])[As]\nAs (2b) [B][As]([B])[B].[B]", + "composition": "As2B2", + "cif_symmetrized": "data_BAs\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural BAs\n_chemical_formula_sum 'B2 As2'\n_cell_volume 55.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.33 0.67 0.37 1.0\n As As1 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAs\n_chemical_formula_sum 'B2 As2'\n_cell_volume 55.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.37 1.0\n B B1 1 0.33 0.67 0.87 1.0\n As As2 1 0.0 0.0 0.0 1.0\n As As3 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "B\nB 1 3.4\nAs 1 2.1 2 145\nAs 1 2.1 2 35 3 0", + "mbid": "mb-log-kvrh-10472", + "atom_sequences": "B B As As", + "atom_sequences_plusplus": "B B As As 3.39 3.39 5.61 90 90 120", + "crystal_text_llm": "3.4 3.4 5.6\n90 90 119\nB\n0.00 0.00 0.37\nB\n0.33 0.67 0.87\nAs\n0.00 0.00 0.00\nAs\n0.33 0.67 0.50", + "slices": "B B As As 0 3 - - o 0 3 o - o 0 3 o o o 0 2 o o o 1 2 o o + 1 2 o + + 1 2 + + + 1 3 o o o " + }, + { + "local_env": "I4/mmm\nSb (1a) [Sb]12[Sc]345[Sc@]67[Sc@@]85[Sc]592[Sc@]24[Sc@@]43[Sc@@]3%10[Sc]%111([Sc@@]6([Sc@]85%11)[Sc@@]74%10)[Sc@@]923\nSc (1b) [Sc]12[Sc]3[Sb]2[Sc]2456[Sb]7[Sc]1[Sc]3[Sb]2[Sc@]16[Sc@]47[Sc]2[Sb]5[Sc]12\nSc (2d) [Sb]12[Sc@]34[Sc]5[Sc]678[Sc@@]91[Sc@]12[Sb]3[Sc]231[Sc]1569[Sc@]54[Sb]7[Sc]215[Sb]83", + "composition": "SbSc3", + "cif_symmetrized": "data_Sc3Sb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc3Sb\n_chemical_formula_sum 'Sc6 Sb2'\n_cell_volume 183.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.5 0.25 1.0\n Sc Sc1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.77\n_cell_angle_alpha 135.85\n_cell_angle_beta 135.85\n_cell_angle_gamma 64.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Sb\n_chemical_formula_sum 'Sc3 Sb1'\n_cell_volume 91.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.75 0.25 0.5 1.0\n Sc Sc1 1 0.25 0.75 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.3 2 62\nSb 1 3.3 2 62 3 -116", + "mbid": "mb-log-kvrh-10480", + "atom_sequences": "Sc Sc Sc Sb", + "atom_sequences_plusplus": "Sc Sc Sc Sb 5.77 5.77 5.77 135 135 64", + "crystal_text_llm": "5.8 5.8 5.8\n135 135 64\nSc\n0.75 0.25 0.50\nSc\n0.25 0.75 0.50\nSc\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00", + "slices": "Sc Sc Sc Sb 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3mc\nO (2a) [Mg]O[Mg].[Mg][Mg]\nMg (2a) [O][Mg][O].[O].[O]\nO (2b) [Mg]O[Mg].[Mg].[Mg]\nMg (2b) [O][Mg][O].[O].[O]", + "composition": "Mg4O4", + "cif_symmetrized": "data_MgO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural MgO\n_chemical_formula_sum 'Mg4 O4'\n_cell_volume 98.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.22 1.0\n Mg Mg1 2 0.33 0.67 0.97 1.0\n O O2 2 0.0 0.0 0.03 1.0\n O O3 2 0.33 0.67 0.78 1.0\n", + "cif_p1": "data_MgO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgO\n_chemical_formula_sum 'Mg4 O4'\n_cell_volume 98.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.97 1.0\n Mg Mg1 1 0.0 0.0 0.22 1.0\n Mg Mg2 1 1.0 1.0 0.72 1.0\n Mg Mg3 1 0.67 0.33 0.47 1.0\n O O4 1 0.33 0.67 0.78 1.0\n O O5 1 1.0 0.0 0.53 1.0\n O O6 1 0.0 0.0 0.03 1.0\n O O7 1 0.67 0.33 0.28 1.0\n", + "zmatrix": "Mg\nMg 1 8.1\nMg 1 3.2 2 44\nMg 2 3.2 3 17 1 -109\nO 1 2.0 3 36 4 -35\nO 4 2.0 3 91 2 -170\nO 2 2.0 4 144 6 -76\nO 4 2.0 2 36 6 76", + "mbid": "mb-log-kvrh-10484", + "atom_sequences": "Mg Mg Mg Mg O O O O", + "atom_sequences_plusplus": "Mg Mg Mg Mg O O O O 3.29 3.29 10.5 90 90 120", + "crystal_text_llm": "3.3 3.3 10.5\n90 89 119\nMg\n0.33 0.67 0.97\nMg\n0.00 0.00 0.22\nMg\n1.00 1.00 0.72\nMg\n0.67 0.33 0.47\nO\n0.33 0.67 0.78\nO\n1.00 0.00 0.53\nO\n0.00 0.00 0.03\nO\n0.67 0.33 0.28", + "slices": "Mg Mg Mg Mg O O O O 0 6 o o + 0 6 o + + 0 6 + + + 0 4 o o o 1 7 - - o 1 7 - o o 1 7 o o o 1 6 o o o 2 4 o o o 2 4 + o o 2 4 + + o 2 5 o + o 3 5 - o o 3 5 o + o 3 5 o o o 3 7 o o o " + }, + { + "local_env": "P6/mmm\nU (1a) [U@@]123[Pd]4567[Al@]89[Pd]%10%11%121[Al@]14[Al@@]45[Pd]5%13%147[Pd]7%15%163[Al@]3([Pd]%17%18%192[Pd]2%20%12([Al@@]%101[Al@@]3%19%20)[Al@@]9%11[Al@@]%182[Al@]7%17[Al@]%13%15[Al@]685)[Al@@]4%14%16\nPd (2c) [Pd]123[U]4567[Al]89%102[U]2%11%121[Al]1%1334[Al]34%146[Pd]65[Al]5%1578[Al]789%12[Pd]92[Al]%1113([Pd]%10%13457)[U]%146%1589\nAl (3g) [Al]12345[Al]678[Pd]9%10%113[U]3%122[U]2%131[Pd]1%1446[Al]4659[Pd]59%13%14[U]%1371[U]18%10[Pd]7%11%124[Al]325[Al]69%1317", + "composition": "Al3Pd2U", + "cif_symmetrized": "data_UAl3Pd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural UAl3Pd2\n_chemical_formula_sum 'U1 Al3 Pd2'\n_cell_volume 106.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_UAl3Pd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UAl3Pd2\n_chemical_formula_sum 'U1 Al3 Pd2'\n_cell_volume 106.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n Pd Pd3 1 0.33 0.67 0.0 1.0\n Pd Pd4 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "U\nAl 1 3.4\nAl 2 2.7 1 67\nAl 3 2.7 1 67 2 -141\nPd 3 2.6 4 59 1 68\nPd 3 2.6 2 59 5 -40", + "mbid": "mb-log-kvrh-10485", + "atom_sequences": "U Al Al Al Pd Pd", + "atom_sequences_plusplus": "U Al Al Al Pd Pd 5.38 5.38 4.24 90 90 120", + "crystal_text_llm": "5.4 5.4 4.2\n90 90 119\nU\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.50\nAl\n0.00 0.50 0.50\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00", + "slices": "U Al Al Al Pd Pd 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o o + 2 3 o o o 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 - o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P2_1/m\nP (2e) [O]P([O])[O]\nP (2e) [O]P([O])[O]\nO (2e) [P]O[P]\nO (2e) [P]O[P]\nP (4f) [O]P([O])[O]\nO (4f) [P]O[P]\nO (4f) [P]O[P]", + "composition": "O12P8", + "cif_symmetrized": "data_P2O3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 6.66\n_cell_length_b 8.49\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural P2O3\n_chemical_formula_sum 'P8 O12'\n_cell_volume 385.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.25 0.08 0.13 1.0\n P P1 2 0.26 0.25 0.5 1.0\n P P2 2 0.36 0.75 0.64 1.0\n O O3 4 0.19 0.1 0.34 1.0\n O O4 4 0.49 0.6 0.78 1.0\n O O5 2 0.18 0.25 0.03 1.0\n O O6 2 0.48 0.75 0.47 1.0\n", + "cif_p1": "data_P2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66\n_cell_length_b 7.18\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O3\n_chemical_formula_sum 'P8 O12'\n_cell_volume 385.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P12 1 0.25 0.13 0.92 1.0\n P P13 1 0.75 0.87 0.42 1.0\n P P14 1 0.75 0.87 0.08 1.0\n P P15 1 0.25 0.13 0.58 1.0\n P P16 1 0.36 0.64 0.25 1.0\n P P17 1 0.64 0.36 0.75 1.0\n P P18 1 0.74 0.5 0.25 1.0\n P P19 1 0.26 0.5 0.75 1.0\n O O0 1 0.82 0.97 0.25 1.0\n O O1 1 0.18 0.03 0.75 1.0\n O O2 1 0.19 0.34 0.9 1.0\n O O3 1 0.81 0.66 0.4 1.0\n O O4 1 0.81 0.66 0.1 1.0\n O O5 1 0.19 0.34 0.6 1.0\n O O6 1 0.51 0.22 0.9 1.0\n O O7 1 0.49 0.78 0.4 1.0\n O O8 1 0.52 0.53 0.75 1.0\n O O9 1 0.48 0.47 0.25 1.0\n O O10 1 0.51 0.22 0.6 1.0\n O O11 1 0.49 0.78 0.1 1.0\n", + "zmatrix": "P\nP 1 6.8\nP 2 3.0 1 129\nP 1 3.0 2 51 3 0\nP 3 3.0 2 60 4 35\nP 1 3.0 4 60 2 -35\nP 2 3.0 3 60 5 71\nP 1 3.0 4 60 6 71\nO 2 1.7 3 27 5 -144\nO 1 1.7 4 27 6 -144\nO 1 1.7 8 27 10 -130\nO 2 1.7 7 27 9 -130\nO 3 1.7 7 27 9 130\nO 4 1.7 8 27 10 130\nO 6 1.7 1 27 10 -129\nO 5 1.7 2 27 9 -129\nO 6 1.7 8 27 11 -129\nO 5 1.7 7 27 13 129\nO 6 1.7 4 27 10 129\nO 5 1.7 3 27 9 129", + "mbid": "mb-log-kvrh-10490", + "atom_sequences": "P P P P P P P P O O O O O O O O O O O O", + "atom_sequences_plusplus": "P P P P P P P P O O O O O O O O O O O O 6.66 7.18 8.49 90 90 108", + "crystal_text_llm": "6.7 7.2 8.5\n90 90 108\nP\n0.25 0.13 0.92\nP\n0.75 0.87 0.42\nP\n0.75 0.87 0.08\nP\n0.25 0.13 0.58\nP\n0.36 0.64 0.25\nP\n0.64 0.36 0.75\nP\n0.74 0.50 0.25\nP\n0.26 0.50 0.75\nO\n0.82 0.97 0.25\nO\n0.18 0.03 0.75\nO\n0.19 0.34 0.90\nO\n0.81 0.66 0.40\nO\n0.81 0.66 0.10\nO\n0.19 0.34 0.60\nO\n0.51 0.22 0.90\nO\n0.49 0.78 0.40\nO\n0.52 0.53 0.75\nO\n0.48 0.47 0.25\nO\n0.51 0.22 0.60\nO\n0.49 0.78 0.10", + "slices": "P P P P P P P P O O O O O O O O O O O O 0 9 o o o 0 10 o o o 0 14 o o o 1 15 o o o 1 11 o o o 1 8 o o o 2 19 o o o 2 12 o o o 2 8 o o o 3 9 o o o 3 13 o o o 3 18 o o o 4 17 o o o 4 19 o o o 4 15 o o o 5 18 o o o 5 14 o o o 5 16 o o o 6 17 o o o 6 12 o o o 6 11 o o o 7 13 o o o 7 10 o o o 7 16 o o o " + }, + { + "local_env": "Pc\nZn (2a) [Cu][As]1[Cu][As]2[Zn]341([Cu][As]3[Cu])[As]([Cu]24)[Cu]\nZn (2a) [Cu][As]1[Cu][As]2[Zn]341([Cu][As]3[Cu])[As]([Cu]24)[Cu]\nAs (2a) [Cu][Zn]1[Cu]2[Zn]3[As]2[Cu@]1([Zn])[Zn][Cu]3\nAs (2a) [Cu][Zn]1[Cu]2[Zn][Cu][Zn]3[Cu@@]1([As]23)[Zn]\nCu (2a) [Zn][As]1[Zn][As]2[Cu]34([Zn]1[As]3[Zn]4)[As]([Zn]2)[Zn]\nCu (2a) [Zn][As]1[Zn][As]2[Zn][As]([Zn]1)[Cu@@]13[Zn]2[As]1[Zn]3", + "composition": "As4Cu4Zn4", + "cif_symmetrized": "data_ZnCuAs\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 8.46\n_cell_length_b 4.15\n_cell_length_c 5.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural ZnCuAs\n_chemical_formula_sum 'Zn4 Cu4 As4'\n_cell_volume 208.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.13 0.22 0.53 1.0\n Cu Cu1 4 0.14 0.22 0.02 1.0\n As As2 4 0.11 0.72 0.28 1.0\n", + "cif_p1": "data_ZnCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 16.75\n_cell_length_c 7.23\n_cell_angle_alpha 30.32\n_cell_angle_beta 55.11\n_cell_angle_gamma 60.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuAs\n_chemical_formula_sum 'Zn4 Cu4 As4'\n_cell_volume 208.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.94 0.01 0.95 1.0\n Zn Zn1 1 0.94 0.24 0.98 1.0\n Zn Zn2 1 0.01 0.51 0.95 1.0\n Zn Zn3 1 0.01 0.74 0.99 1.0\n Cu Cu4 1 0.43 0.24 0.51 1.0\n Cu Cu5 1 0.51 0.51 0.46 1.0\n Cu Cu6 1 0.51 0.74 0.49 1.0\n Cu Cu7 1 0.43 0.01 0.46 1.0\n As As8 1 0.19 0.99 0.25 1.0\n As As9 1 0.19 0.26 0.2 1.0\n As As10 1 0.25 0.49 0.24 1.0\n As As11 1 0.25 0.76 0.2 1.0\n", + "zmatrix": "Zn\nZn 1 4.1\nZn 2 4.1 1 124\nZn 3 4.1 2 124 1 180\nCu 1 2.8 2 91 3 30\nCu 2 2.9 3 45 5 41\nCu 3 2.9 4 45 6 0\nCu 5 4.1 1 92 6 175\nAs 4 2.6 7 55 3 -126\nAs 8 2.6 5 37 1 -174\nAs 5 2.6 6 32 10 -7\nAs 6 2.6 3 55 7 -48", + "mbid": "mb-log-kvrh-10492", + "atom_sequences": "Zn Zn Zn Zn Cu Cu Cu Cu As As As As", + "atom_sequences_plusplus": "Zn Zn Zn Zn Cu Cu Cu Cu As As As As 4.15 16.75 7.23 30 55 60", + "crystal_text_llm": "4.1 16.8 7.2\n30 55 60\nZn\n0.94 0.01 0.95\nZn\n0.94 0.24 0.98\nZn\n0.01 0.51 0.95\nZn\n0.01 0.74 0.99\nCu\n0.43 0.24 0.51\nCu\n0.51 0.51 0.46\nCu\n0.51 0.74 0.49\nCu\n0.43 0.01 0.46\nAs\n0.19 0.99 0.25\nAs\n0.19 0.26 0.20\nAs\n0.25 0.49 0.24\nAs\n0.25 0.76 0.20", + "slices": "Zn Zn Zn Zn Cu Cu Cu Cu As As As As 0 6 o - + 0 8 o - + 0 8 + - + 0 4 o o o 0 4 + o o 0 7 o o + 0 7 + o o 0 11 + - + 0 9 + o o 1 7 o o + 1 7 + o + 1 4 o o + 1 4 + o o 1 5 o o o 1 9 o o + 1 9 + o + 1 8 + - + 1 10 + o o 2 10 - o + 2 10 o o + 2 6 - o o 2 6 o o o 2 5 - o + 2 5 o o o 2 9 o o + 2 4 o o + 2 11 o o o 3 5 - o + 3 5 o o + 3 6 - o + 3 6 o o o 3 11 - o + 3 11 o o + 3 10 o o + 3 8 o o o 3 7 o + o 4 8 o - + 4 9 o o o 4 9 + o o 4 10 o o o 5 10 o o o 5 10 + o o 5 9 o o + 5 11 o o o 6 10 o o + 6 11 o o o 6 11 + o o 6 8 o o o 7 8 o - o 7 8 + - o 7 11 o - + 7 9 o o o " + }, + { + "local_env": "Cmmm\nV (1a) F[V](F)(F)(F)(F)F\nLi (2f) [Li]F.[F].[F].[F].[F].[F]\nF (2h) [Li][V](F)[Li].[V]\nF (2i) [Li][Li].[Li][Li].F[V]", + "composition": "F4Li2V", + "cif_symmetrized": "data_Li2VF4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 5.91\n_cell_length_b 8.72\n_cell_length_c 3.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Li2VF4\n_chemical_formula_sum 'Li4 V2 F8'\n_cell_volume 161.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n V V1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.24 0.0 1.0\n F F3 4 0.23 0.0 0.5 1.0\n", + "cif_p1": "data_Li2VF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 3.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 68.28\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VF4\n_chemical_formula_sum 'Li2 V1 F4'\n_cell_volume 80.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n V V2 1 0.0 0.0 0.0 1.0\n F F3 1 0.24 0.24 0.0 1.0\n F F4 1 0.23 0.77 0.5 1.0\n F F5 1 0.77 0.23 0.5 1.0\n F F6 1 0.76 0.76 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nV 2 3.1 1 61\nF 3 2.1 2 45 1 56\nF 1 2.2 4 94 2 90\nF 2 2.2 5 57 4 121\nF 5 3.2 6 60 4 -111", + "mbid": "mb-log-kvrh-10493", + "atom_sequences": "Li Li V F F F F", + "atom_sequences_plusplus": "Li Li V F F F F 5.27 5.27 3.14 90 90 68", + "crystal_text_llm": "5.3 5.3 3.1\n90 90 68\nLi\n0.00 0.50 0.50\nLi\n0.50 0.00 0.50\nV\n0.00 0.00 0.00\nF\n0.24 0.24 0.00\nF\n0.23 0.77 0.50\nF\n0.77 0.23 0.50\nF\n0.76 0.76 0.00", + "slices": "Li Li V F F F F 0 5 - o o 0 6 - o o 0 6 - o + 0 3 o o o 0 3 o o + 0 4 o o o 1 4 o - o 1 3 o o o 1 3 o o + 1 6 o - o 1 6 o - + 1 5 o o o 2 6 - - o 2 5 - o - 2 5 - o o 2 4 o - - 2 4 o - o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nV (2a) F[V](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F]\nF (6h) [Li]F.[V][V]", + "composition": "F6Li2V2", + "cif_symmetrized": "data_LiVF3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiVF3\n_chemical_formula_sum 'Li2 V2 F6'\n_cell_volume 175.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.25 1.0\n V V1 2 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_LiVF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF3\n_chemical_formula_sum 'Li2 V2 F6'\n_cell_volume 175.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.33 0.25 1.0\n Li Li1 1 0.67 0.67 0.75 1.0\n V V2 1 1.0 0.0 0.0 1.0\n V V3 1 1.0 0.0 0.5 1.0\n F F4 1 0.15 0.15 0.25 1.0\n F F5 1 0.15 0.7 0.25 1.0\n F F6 1 0.3 0.85 0.75 1.0\n F F7 1 0.7 0.15 0.25 1.0\n F F8 1 0.85 0.3 0.75 1.0\n F F9 1 0.85 0.85 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.5\nV 1 3.7 2 85\nV 3 2.9 1 66 2 41\nF 1 1.8 3 117 4 -103\nF 1 1.8 5 120 2 -90\nF 2 1.8 6 51 1 -128\nF 1 1.8 3 24 4 0\nF 2 1.8 4 24 7 103\nF 2 1.8 7 120 9 180", + "mbid": "mb-log-kvrh-10499", + "atom_sequences": "Li Li V V F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F 5.86 5.86 5.89 90 90 60", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 59\nLi\n0.33 0.33 0.25\nLi\n0.67 0.67 0.75\nV\n1.00 0.00 0.00\nV\n1.00 0.00 0.50\nF\n0.15 0.15 0.25\nF\n0.15 0.70 0.25\nF\n0.30 0.85 0.75\nF\n0.70 0.15 0.25\nF\n0.85 0.30 0.75\nF\n0.85 0.85 0.75", + "slices": "Li Li V V F F F F F F 0 4 o o o 0 5 o o o 0 7 o o o 1 8 o o o 1 6 o o o 1 9 o o o 2 9 o - - 2 5 + - o 2 7 o o o 2 6 + - - 2 8 o o - 2 4 + o o 3 5 + - o 3 9 o - o 3 7 o o o 3 6 + - o 3 4 + o o 3 8 o o o " + }, + { + "local_env": "P-3m1\nSr (1a) [As][Sr][As].[As].[As].[As].[As]\nMn (2d) [Mn]1[As][Mn]23451[As][Mn]4[As]5[Mn]3[As]2\nAs (2d) [Sr]1[Mn]2[Sr][Mn@@]34[Mn@@]52[Mn@@]1([Sr]3)[As]45", + "composition": "As2Mn2Sr", + "cif_symmetrized": "data_Sr(MnAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr(MnAs)2\n_chemical_formula_sum 'Sr1 Mn2 As2'\n_cell_volume 105.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Mn Mn1 2 0.33 0.67 0.61 1.0\n As As2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Sr(MnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(MnAs)2\n_chemical_formula_sum 'Sr1 Mn2 As2'\n_cell_volume 105.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.67 0.33 0.39 1.0\n Mn Mn1 1 0.33 0.67 0.61 1.0\n As As2 1 0.67 0.33 0.72 1.0\n As As3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Sr\nMn 1 3.7\nMn 2 2.9 1 101\nAs 2 2.4 3 55 1 -146\nAs 3 2.4 2 55 1 -34", + "mbid": "mb-log-kvrh-10502", + "atom_sequences": "Sr Mn Mn As As", + "atom_sequences_plusplus": "Sr Mn Mn As As 4.08 4.08 7.35 90 90 120", + "crystal_text_llm": "4.1 4.1 7.4\n90 90 120\nSr\n0.00 0.00 0.00\nMn\n0.67 0.33 0.39\nMn\n0.33 0.67 0.61\nAs\n0.67 0.33 0.72\nAs\n0.33 0.67 0.28", + "slices": "Sr Mn Mn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "C2/c\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]\nO (2e) [B]=O\nB (2e) [O]B([O])[O]\nO (4f) [B]=O", + "composition": "B2Fe2O6", + "cif_symmetrized": "data_FeBO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 4.98\n_cell_length_b 8.67\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural FeBO3\n_chemical_formula_sum 'Fe4 B4 O12'\n_cell_volume 235.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.33 0.75 1.0\n O O2 8 0.24 0.41 0.73 1.0\n O O3 4 0.0 0.17 0.75 1.0\n", + "cif_p1": "data_FeBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 8.67\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.37\n_cell_angle_gamma 29.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeBO3\n_chemical_formula_sum 'Fe2 B2 O6'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n B B2 1 0.0 0.33 0.75 1.0\n B B3 1 0.0 0.67 0.25 1.0\n O O4 1 0.0 0.17 0.75 1.0\n O O5 1 0.0 0.83 0.25 1.0\n O O6 1 0.47 0.18 0.73 1.0\n O O7 1 0.53 0.65 0.77 1.0\n O O8 1 0.47 0.35 0.23 1.0\n O O9 1 0.53 0.82 0.27 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nB 1 3.2 2 115\nB 3 4.0 1 111 2 0\nO 3 1.4 1 25 2 180\nO 4 1.4 3 137 5 -180\nO 3 1.4 5 120 4 -80\nO 6 3.1 4 104 7 1\nO 4 1.4 6 120 7 -75\nO 6 2.6 8 65 4 -150", + "mbid": "mb-log-kvrh-10503", + "atom_sequences": "Fe Fe B B O O O O O O", + "atom_sequences_plusplus": "Fe Fe B B O O O O O O 5.0 8.67 5.47 90 92 29", + "crystal_text_llm": "5.0 8.7 5.5\n90 92 29\nFe\n0.00 0.00 0.50\nFe\n0.00 0.00 0.00\nB\n0.00 0.33 0.75\nB\n0.00 0.67 0.25\nO\n0.00 0.17 0.75\nO\n0.00 0.83 0.25\nO\n0.47 0.18 0.73\nO\n0.53 0.65 0.77\nO\n0.47 0.35 0.23\nO\n0.53 0.82 0.27", + "slices": "Fe Fe B B O O O O O O 0 5 o - o 0 7 o - o 0 6 - o o 0 9 o - o 0 8 - o o 0 4 o o o 1 7 o - - 1 5 o - o 1 6 - o - 1 9 o - o 1 4 o o - 1 8 - o o 2 4 o o o 2 6 o o o 2 7 - o o 3 8 o o o 3 9 - o o 3 5 o o o " + }, + { + "local_env": "P4/mbm\nFe (2a) [W]1234[B@]56[W]783[W@]35[W@@]52[B@@]21[W]194[W@]45[B@]59[Fe]9%1062[B@@]27[W]8159[W]34%102\nB (4g) [Fe]1234[B@]56[W]7892[W]2%101[W]1%114[W]437[Fe]368[W]9%10([B@@]521)[W@]%1143\nW (4h) [Fe]1B2[Fe]B3B1[W]1423B2[Fe]B4B1[Fe]2", + "composition": "B4Fe2W4", + "cif_symmetrized": "data_Fe(BW)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Fe(BW)2\n_chemical_formula_sum 'Fe2 B4 W4'\n_cell_volume 104.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n B B1 4 0.12 0.38 0.0 1.0\n W W2 4 0.18 0.68 0.5 1.0\n", + "cif_p1": "data_Fe(BW)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(BW)2\n_chemical_formula_sum 'Fe2 B4 W4'\n_cell_volume 104.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.5 1.0\n B B2 1 0.0 0.38 0.88 1.0\n B B3 1 0.0 0.12 0.38 1.0\n B B4 1 0.0 0.62 0.12 1.0\n B B5 1 0.0 0.88 0.62 1.0\n W W6 1 0.5 0.32 0.18 1.0\n W W7 1 0.5 0.18 0.68 1.0\n W W8 1 0.5 0.82 0.32 1.0\n W W9 1 0.5 0.68 0.82 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nB 2 2.3 1 118\nB 1 2.3 2 28 3 0\nB 2 2.3 4 90 1 0\nB 2 2.3 3 90 5 90\nW 4 2.3 5 47 1 73\nW 3 2.3 4 47 2 -107\nW 5 2.3 6 47 2 -107\nW 6 2.3 3 47 2 -107", + "mbid": "mb-log-kvrh-10513", + "atom_sequences": "Fe Fe B B B B W W W W", + "atom_sequences_plusplus": "Fe Fe B B B B W W W W 3.23 5.69 5.69 90 90 90", + "crystal_text_llm": "3.2 5.7 5.7\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nB\n0.00 0.38 0.88\nB\n0.00 0.12 0.38\nB\n0.00 0.62 0.12\nB\n0.00 0.88 0.62\nW\n0.50 0.32 0.18\nW\n0.50 0.18 0.68\nW\n0.50 0.82 0.32\nW\n0.50 0.68 0.82", + "slices": "Fe Fe B B B B W W W W 0 9 - - - 0 9 o - - 0 8 - - o 0 8 o - o 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 0 5 o - - 0 4 o - o 0 2 o o - 0 3 o o o 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 7 - o o 2 7 o o o 2 6 - o + 2 6 o o + 2 9 - o o 2 9 o o o 2 4 o o + 3 8 - - o 3 8 o - o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 5 o - o 4 6 - o o 4 6 o o o 4 9 - o - 4 9 o o - 4 8 - o o 4 8 o o o 5 8 - o o 5 8 o o o 5 9 - o o 5 9 o o o 5 7 - + o 5 7 o + o 6 9 o o - 7 8 o - o " + }, + { + "local_env": "P4/nmm\nLi (2a) [Li][Sb][Pr][Sb]([Li])[Li].[Li][Sb][Pr].[Li][Sb].[Pr].[Pr]\nSb (2b) [Li][Sb][Pr][Sb]([Pr][Sb][Li])[Li].[Li][Sb].[Sb][Pr].[Pr]\nSb (2c) [Li][Sb]([Li])[Li].[Li].[Li].[Pr].[Pr].[Pr].[Pr]\nLi (2c) [Li][Sb]1[Pr]2[Sb][Pr][Sb][Pr][Sb][Pr]1[Sb]2\nPr (2c) [Sb][Pr]([Sb])([Sb])[Sb].[Li][Sb]([Li])[Li].[Li][Sb][Li].[Li][Sb][Li].[Li][Sb]", + "composition": "Li4Pr2Sb4", + "cif_symmetrized": "data_Li2PrSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 11.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Li2PrSb2\n_chemical_formula_sum 'Li4 Pr2 Sb4'\n_cell_volume 236.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Li Li1 2 0.0 0.5 0.38 1.0\n Pr Pr2 2 0.0 0.5 0.73 1.0\n Sb Sb3 2 0.0 0.0 0.5 1.0\n Sb Sb4 2 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_Li2PrSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 11.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PrSb2\n_chemical_formula_sum 'Li4 Pr2 Sb4'\n_cell_volume 236.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.75 0.38 1.0\n Li Li1 1 0.25 0.25 0.62 1.0\n Li Li2 1 0.75 0.25 0.0 1.0\n Li Li3 1 0.25 0.75 0.0 1.0\n Pr Pr8 1 0.75 0.75 0.73 1.0\n Pr Pr9 1 0.25 0.25 0.27 1.0\n Sb Sb4 1 0.25 0.25 0.85 1.0\n Sb Sb5 1 0.75 0.75 0.15 1.0\n Sb Sb6 1 0.75 0.25 0.5 1.0\n Sb Sb7 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.3\nLi 1 4.8 2 107\nLi 3 3.3 1 70 2 97\nPr 2 3.5 1 60 3 159\nPr 1 3.5 3 51 4 73\nSb 2 2.6 5 70 1 180\nSb 1 2.6 3 29 4 -49\nSb 1 2.7 2 37 5 90\nSb 1 2.7 2 37 9 180", + "mbid": "mb-log-kvrh-10517", + "atom_sequences": "Li Li Li Li Pr Pr Sb Sb Sb Sb", + "atom_sequences_plusplus": "Li Li Li Li Pr Pr Sb Sb Sb Sb 4.62 4.62 11.11 90 90 90", + "crystal_text_llm": "4.6 4.6 11.1\n90 90 90\nLi\n0.75 0.75 0.38\nLi\n0.25 0.25 0.62\nLi\n0.75 0.25 0.00\nLi\n0.25 0.75 0.00\nPr\n0.75 0.75 0.73\nPr\n0.25 0.25 0.27\nSb\n0.25 0.25 0.85\nSb\n0.75 0.75 0.15\nSb\n0.75 0.25 0.50\nSb\n0.25 0.75 0.50", + "slices": "Li Li Li Li Pr Pr Sb Sb Sb Sb 0 9 o o o 0 9 + o o 0 8 o o o 0 8 o + o 0 7 o o o 0 4 o o o 0 5 + + o 0 5 + o o 0 5 o + o 0 5 o o o 1 8 - o o 1 8 o o o 1 9 o - o 1 9 o o o 1 6 o o o 1 4 o o o 1 4 o - o 1 4 - o o 1 4 - - o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 6 o o - 2 6 + o - 2 7 o - o 2 7 o o o 2 4 o o - 2 4 o - - 2 5 + o o 2 5 o o o 3 7 - o o 3 7 o o o 3 6 o o - 3 6 o + - 3 4 o o - 3 4 - o - 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o + o 4 6 + o o 4 6 + + o 4 9 o o o 4 9 + o o 4 8 o o o 4 8 o + o 5 7 - - o 5 7 - o o 5 7 o - o 5 7 o o o 5 8 - o o 5 8 o o o 5 9 o - o 5 9 o o o 8 9 o - o 8 9 o o o 8 9 + - o 8 9 + o o " + }, + { + "local_env": "I4mm\nAl (1a) [N][Al]([O])([O])([O])([O])[O]\nSm (1a) [N][Sm]([O])([O])([N])([N])[N].[O].[O].[O]\nSm (1a) [N][Sm]([O])([O])([O])([O])[O].[O].[O].[O]\nO (1a) [Sm]O[Al]123[Sm]4[Sm]2[Sm]1[Sm]34\nN (1a) [Sm][N]([Al]1[Sm][Sm]1)([Sm])[Sm]\nO (2b) O1[Al]2[Sm]3[Al]1[Sm]23", + "composition": "AlNO3Sm2", + "cif_symmetrized": "data_Sm2AlNO3\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 12.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural Sm2AlNO3\n_chemical_formula_sum 'Sm4 Al2 N2 O6'\n_cell_volume 169.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.52 1.0\n Sm Sm1 2 0.0 0.0 0.81 1.0\n Al Al2 2 0.0 0.0 0.16 1.0\n N N3 2 0.0 0.0 1.0 1.0\n O O4 4 0.0 0.5 0.17 1.0\n O O5 2 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_Sm2AlNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 6.74\n_cell_angle_alpha 105.9\n_cell_angle_beta 105.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2AlNO3\n_chemical_formula_sum 'Sm2 Al1 N1 O3'\n_cell_volume 84.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.52 0.52 0.04 1.0\n Sm Sm1 1 0.81 0.81 0.62 1.0\n Al Al2 1 0.16 0.16 0.31 1.0\n N N3 1 1.0 1.0 0.99 1.0\n O O4 1 0.17 0.67 0.34 1.0\n O O5 1 0.67 0.17 0.34 1.0\n O O6 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Sm\nSm 1 3.6\nAl 1 3.1 2 57\nN 2 2.3 3 126 1 -180\nO 3 1.9 2 51 1 -65\nO 3 1.9 2 51 5 129\nO 3 2.2 2 54 5 -115", + "mbid": "mb-log-kvrh-10522", + "atom_sequences": "Sm Sm Al N O O O", + "atom_sequences_plusplus": "Sm Sm Al N O O O 3.7 3.7 6.74 105 105 90", + "crystal_text_llm": "3.7 3.7 6.7\n105 105 90\nSm\n0.52 0.52 0.04\nSm\n0.81 0.81 0.62\nAl\n0.16 0.16 0.31\nN\n1.00 1.00 0.99\nO\n0.17 0.67 0.34\nO\n0.67 0.17 0.34\nO\n0.33 0.33 0.66", + "slices": "Sm Sm Al N O O O 0 6 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 3 o o o 2 3 - - - 2 4 o o o 2 4 o - o 2 5 - o o 2 5 o o o 2 6 o o o 4 6 o + o 4 6 o o o 5 6 + o o 5 6 o o o " + }, + { + "local_env": "Pbcn\nO (4c) [Al]O[Al].[Al][Al]\nO (8d) [Al]O[Al].[Al][Al]\nAl (8d) [O][Al]([O])([O])([O])([O])[O]", + "composition": "Al8O12", + "cif_symmetrized": "data_Al2O3\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 7.09\n_cell_length_b 4.85\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al8 O12'\n_cell_volume 171.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.11 0.25 0.53 1.0\n O O1 8 0.15 0.39 0.9 1.0\n O O2 4 0.0 0.05 0.25 1.0\n", + "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.99\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al8 O12'\n_cell_volume 171.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al12 1 0.25 0.03 0.39 1.0\n Al Al13 1 0.25 0.47 0.61 1.0\n Al Al14 1 0.25 0.53 0.11 1.0\n Al Al15 1 0.25 0.97 0.89 1.0\n Al Al16 1 0.75 0.97 0.61 1.0\n Al Al17 1 0.75 0.53 0.39 1.0\n Al Al18 1 0.75 0.47 0.89 1.0\n Al Al19 1 0.75 0.03 0.11 1.0\n O O0 1 0.11 0.1 0.65 1.0\n O O1 1 0.11 0.4 0.35 1.0\n O O2 1 0.39 0.6 0.85 1.0\n O O3 1 0.39 0.9 0.15 1.0\n O O4 1 0.89 0.9 0.35 1.0\n O O5 1 0.89 0.6 0.65 1.0\n O O6 1 0.61 0.4 0.15 1.0\n O O7 1 0.61 0.1 0.85 1.0\n O O8 1 0.05 0.25 0.0 1.0\n O O9 1 0.45 0.75 0.5 1.0\n O O10 1 0.95 0.75 0.0 1.0\n O O11 1 0.55 0.25 0.5 1.0\n", + "zmatrix": "Al\nAl 1 2.7\nAl 1 3.2 2 74\nAl 2 3.2 1 177 3 173\nAl 4 3.1 2 66 3 -58\nAl 5 2.7 2 54 3 -48\nAl 2 3.1 5 58 4 -82\nAl 1 3.1 6 58 3 82\nO 2 2.0 1 49 7 -84\nO 3 1.9 1 36 2 -38\nO 7 1.9 2 35 4 21\nO 3 2.0 6 68 10 117\nO 6 2.0 5 49 12 63\nO 7 1.9 5 36 6 38\nO 3 1.9 6 35 8 -21\nO 7 2.0 11 88 9 -15\nO 3 1.9 10 86 15 106\nO 2 1.9 5 26 6 -64\nO 13 2.6 15 54 12 -88\nO 6 1.9 2 43 1 -36", + "mbid": "mb-log-kvrh-10523", + "atom_sequences": "Al Al Al Al Al Al Al Al O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al O O O O O O O O O O O O 4.85 4.99 7.09 90 90 90", + "crystal_text_llm": "4.8 5.0 7.1\n90 90 90\nAl\n0.25 0.03 0.39\nAl\n0.25 0.47 0.61\nAl\n0.25 0.53 0.11\nAl\n0.25 0.97 0.89\nAl\n0.75 0.97 0.61\nAl\n0.75 0.53 0.39\nAl\n0.75 0.47 0.89\nAl\n0.75 0.03 0.11\nO\n0.11 0.10 0.65\nO\n0.11 0.40 0.35\nO\n0.39 0.60 0.85\nO\n0.39 0.90 0.15\nO\n0.89 0.90 0.35\nO\n0.89 0.60 0.65\nO\n0.61 0.40 0.15\nO\n0.61 0.10 0.85\nO\n0.05 0.25 0.00\nO\n0.45 0.75 0.50\nO\n0.95 0.75 0.00\nO\n0.55 0.25 0.50", + "slices": "Al Al Al Al Al Al Al Al O O O O O O O O O O O O 0 12 - - o 0 9 o o o 0 8 o o o 0 11 o - o 0 17 o - o 0 19 o o o 1 9 o o o 1 8 o o o 1 13 - o o 1 19 o o o 1 17 o o o 1 10 o o o 2 16 o o o 2 9 o o o 2 18 - o o 2 14 o o o 2 10 o o - 2 11 o o o 3 18 - o + 3 8 o + o 3 16 o + + 3 10 o o o 3 11 o o + 3 15 o + o 4 17 o o o 4 19 o + o 4 15 o + o 4 12 o o o 4 13 o o o 4 8 + + o 5 14 o o o 5 19 o o o 5 17 o o o 5 9 + o o 5 12 o o o 5 13 o o o 6 15 o o o 6 14 o o + 6 10 o o o 6 16 + o + 6 13 o o o 6 18 o o + 7 11 o - o 7 15 o o - 7 14 o o o 7 18 o - o 7 12 o - o 7 16 + o o " + }, + { + "local_env": "Cc\nP (2a) [O]P(=O)([O])[O]\nMn (2a) [O][Mn]([O])([O])[O]\nO (2a) [P]O[Mn]\nO (2a) [P]O[Mn]\nO (2a) [P]O[Mn]\nO (2a) [P]O[Mn]", + "composition": "Mn2O8P2", + "cif_symmetrized": "data_MnPO4\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 9.24\n_cell_length_b 4.96\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural MnPO4\n_chemical_formula_sum 'Mn4 P4 O16'\n_cell_volume 377.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.5 0.21 0.25 1.0\n P P1 4 0.38 0.28 0.87 1.0\n O O2 4 0.01 0.71 0.04 1.0\n O O3 4 0.22 0.2 0.88 1.0\n O O4 4 0.38 0.41 0.34 1.0\n O O5 4 0.4 0.14 0.74 1.0\n", + "cif_p1": "data_MnPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 9.05\n_cell_length_c 5.24\n_cell_angle_alpha 68.7\n_cell_angle_beta 56.48\n_cell_angle_gamma 68.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPO4\n_chemical_formula_sum 'Mn2 P2 O8'\n_cell_volume 188.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.21 0.25 0.29 1.0\n Mn Mn1 1 0.79 0.75 0.71 1.0\n P P2 1 0.16 0.63 0.09 1.0\n P P3 1 0.59 0.13 0.66 1.0\n O O4 1 0.04 0.76 0.27 1.0\n O O5 1 0.22 0.46 0.3 1.0\n O O6 1 0.29 0.16 0.97 1.0\n O O7 1 0.51 0.12 0.42 1.0\n O O8 1 0.47 0.66 0.79 1.0\n O O9 1 0.77 0.26 0.54 1.0\n O O10 1 0.92 0.62 0.01 1.0\n O O11 1 0.8 0.96 0.72 1.0\n", + "zmatrix": "Mn\nMn 1 7.7\nP 1 3.1 2 53\nP 1 3.2 3 104 2 -4\nO 3 1.6 1 136 2 -51\nO 3 1.6 1 30 5 36\nO 4 1.6 1 91 6 78\nO 4 1.5 1 26 7 139\nO 2 1.9 5 36 6 -53\nO 4 1.6 7 107 8 122\nO 10 3.4 9 58 6 70\nO 2 1.9 9 135 11 118", + "mbid": "mb-log-kvrh-10533", + "atom_sequences": "Mn Mn P P O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn P P O O O O O O O O 5.24 9.05 5.24 68 56 68", + "crystal_text_llm": "5.2 9.0 5.2\n68 56 68\nMn\n0.21 0.25 0.29\nMn\n0.79 0.75 0.71\nP\n0.16 0.63 0.09\nP\n0.59 0.13 0.66\nO\n0.04 0.76 0.27\nO\n0.22 0.46 0.30\nO\n0.29 0.16 0.97\nO\n0.51 0.12 0.42\nO\n0.47 0.66 0.79\nO\n0.77 0.26 0.54\nO\n0.92 0.62 0.01\nO\n0.80 0.96 0.72", + "slices": "Mn Mn P P O O O O O O O O 0 9 - o o 0 6 o o - 0 7 o o o 0 5 o o o 1 8 o o o 1 10 o o + 1 4 + o o 1 11 o o o 2 10 - o o 2 5 o o o 2 4 o o o 2 8 o o - 3 7 o o o 3 6 o o o 3 11 o - o 3 9 o o o " + }, + { + "local_env": "P4/nmm\nRb (2a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O].[K].[K].[K].[K]\nO (2c) [K]O[Rb].[Rb][Rb].[Rb]\nK (2c) [O][K]", + "composition": "K2O2Rb2", + "cif_symmetrized": "data_KRbO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 6.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KRbO\n_chemical_formula_sum 'K2 Rb2 O2'\n_cell_volume 154.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n K K1 2 0.0 0.5 0.6 1.0\n O O2 2 0.0 0.5 0.23 1.0\n", + "cif_p1": "data_KRbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 6.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRbO\n_chemical_formula_sum 'K2 Rb2 O2'\n_cell_volume 154.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.4 1.0\n K K1 1 0.75 0.75 0.6 1.0\n Rb Rb2 1 0.25 0.75 0.0 1.0\n Rb Rb3 1 0.75 0.25 0.0 1.0\n O O4 1 0.25 0.25 0.77 1.0\n O O5 1 0.75 0.75 0.23 1.0\n", + "zmatrix": "K\nK 1 3.6\nRb 1 3.6 2 80\nRb 3 3.4 1 62 2 85\nO 1 2.5 2 69 3 -152\nO 2 2.5 3 31 4 49", + "mbid": "mb-log-kvrh-10534", + "atom_sequences": "K K Rb Rb O O", + "atom_sequences_plusplus": "K K Rb Rb O O 4.79 4.79 6.73 90 90 90", + "crystal_text_llm": "4.8 4.8 6.7\n90 90 90\nK\n0.25 0.25 0.40\nK\n0.75 0.75 0.60\nRb\n0.25 0.75 0.00\nRb\n0.75 0.25 0.00\nO\n0.25 0.25 0.77\nO\n0.75 0.75 0.23", + "slices": "K K Rb Rb O O 0 4 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o - 2 4 o + - 3 4 o o - 3 4 + o - 3 5 o - o 3 5 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg][Mg][Mg][Mg][Cu][Mg][Mg][Mg][Cu][Mg][Mg][Mg][Mg]\nMg (1a) [Mg][Mg][Mg][Mg][Mg][Ga]([Mg][Mg][Mg][Mg][Mg])[Mg][Ga]\nCu (1b) [Mg]1[Mg][Cu]2([Mg]1)[Mg][Mg][Mg]2.[Mg][Ga].[Mg].[Mg].[Mg].[Ga]\nGa (1b) [Mg][Mg][Cu]([Mg][Ga]1[Mg][Mg][Cu]([Mg][Mg]1)([Mg])[Mg])[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Cu][Mg][Mg][Mg][Cu].[Mg][Ga][Mg][Ga]\nMg (2e) [Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Ga]1.[Cu]1[Mg][Ga][Mg]1.[Mg]", + "composition": "CuGaMg6", + "cif_symmetrized": "data_Mg6GaCu\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.84\n_cell_length_b 6.23\n_cell_length_c 10.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6GaCu\n_chemical_formula_sum 'Mg12 Ga2 Cu2'\n_cell_volume 314.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.09 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Ga Ga4 2 0.5 0.0 0.67 1.0\n Cu Cu5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_Mg6GaCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 6.23\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6GaCu\n_chemical_formula_sum 'Mg6 Ga1 Cu1'\n_cell_volume 157.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.32 0.17 0.75 1.0\n Mg Mg3 1 0.32 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.84 0.67 0.75 1.0\n Ga Ga6 1 0.17 0.83 0.25 1.0\n Cu Cu7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 89\nMg 2 3.0 3 45 1 -180\nMg 1 3.0 3 63 2 126\nMg 2 3.0 1 59 3 57\nGa 4 3.0 2 61 6 179\nCu 3 3.0 4 59 2 -55", + "mbid": "mb-log-kvrh-10550", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Ga Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Ga Cu 6.07 6.23 4.84 90 90 120", + "crystal_text_llm": "6.1 6.2 4.8\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.32 0.17 0.75\nMg\n0.32 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nGa\n0.17 0.83 0.25\nCu\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Ga Cu 0 2 o o - 0 2 o o o 0 7 o o o 0 7 + o o 0 6 o - o 0 6 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + + o 1 6 o o o 1 6 + o o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 5 - - o 2 5 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 6 o - o 2 6 o - + 3 4 - o o 3 4 o + o 3 6 o o o 3 6 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 7 o o + 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 + o o 5 6 + o + 6 7 o + o 6 7 o o o " + }, + { + "local_env": "P4/nmm\nS (2a) S1[La@]23S[La@@]45[La@@]61[S@@]34[La@]2(S6)S5\nS (2c) S1[La]234S[La@@]56[La@@]71[S]145[La@@]7(S2)[La@]61S3\nLa (2c) [S][La]([S])([S])([S])([S])([S])([S])([S])[S]", + "composition": "La2S4", + "cif_symmetrized": "data_LaS2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaS2\n_chemical_formula_sum 'La2 S4'\n_cell_volume 136.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.72 1.0\n S S1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_LaS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaS2\n_chemical_formula_sum 'La2 S4'\n_cell_volume 136.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.75 0.75 0.72 1.0\n La La1 1 0.25 0.25 0.28 1.0\n S S2 1 0.75 0.75 0.36 1.0\n S S3 1 0.25 0.25 0.64 1.0\n S S4 1 0.75 0.25 0.0 1.0\n S S5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "La\nLa 1 4.7\nS 2 3.0 1 38\nS 1 3.0 2 38 3 -180\nS 2 3.1 3 75 4 -151\nS 5 2.9 2 62 3 -82", + "mbid": "mb-log-kvrh-10557", + "atom_sequences": "La La S S S S", + "atom_sequences_plusplus": "La La S S S S 4.05 4.05 8.32 90 90 90", + "crystal_text_llm": "4.0 4.0 8.3\n90 90 90\nLa\n0.75 0.75 0.72\nLa\n0.25 0.25 0.28\nS\n0.75 0.75 0.36\nS\n0.25 0.25 0.64\nS\n0.75 0.25 0.00\nS\n0.25 0.75 0.00", + "slices": "La La S S S S 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Zn].[Zn]\nMg (1a) [Na][Mg][Mg][Mg][Mg][Mg][Na].[Mg][Mg].[Mg][Mg].[Mg][Mg]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Na][Zn][Na].[Mg][Mg].[Mg].[Mg]\nNa (1b) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Na][Zn].[Zn]\nMg (2d) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Na][Zn].[Na][Zn].[Mg][Mg]\nMg (2e) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Na][Zn].[Na][Zn].[Mg]", + "composition": "Mg6NaZn", + "cif_symmetrized": "data_NaMg6Zn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.18\n_cell_length_b 6.35\n_cell_length_c 11.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural NaMg6Zn\n_chemical_formula_sum 'Na2 Mg12 Zn2'\n_cell_volume 363.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.5 0.0 0.67 1.0\n Mg Mg1 4 0.0 0.25 0.08 1.0\n Mg Mg2 4 0.5 0.25 0.92 1.0\n Mg Mg3 2 0.0 0.0 0.33 1.0\n Mg Mg4 2 0.0 0.0 0.83 1.0\n Zn Zn5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_NaMg6Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 6.35\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg6Zn\n_chemical_formula_sum 'Na1 Mg6 Zn1'\n_cell_volume 181.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Zn Zn7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Na\nMg 1 5.5\nMg 2 3.2 1 30\nMg 2 3.2 3 90 1 -54\nMg 4 3.1 3 45 1 -45\nMg 2 3.2 4 61 5 125\nMg 3 3.2 2 60 4 55\nZn 4 3.2 5 60 1 0", + "mbid": "mb-log-kvrh-10562", + "atom_sequences": "Na Mg Mg Mg Mg Mg Mg Zn", + "atom_sequences_plusplus": "Na Mg Mg Mg Mg Mg Mg Zn 6.37 6.35 5.18 90 90 119", + "crystal_text_llm": "6.4 6.3 5.2\n90 90 119\nNa\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.17 0.33 0.25", + "slices": "Na Mg Mg Mg Mg Mg Mg Zn 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "I4_1/amd\nYb (2a) [S][Yb]([S])([S])([S])([S])[S]\nAg (2b) [S][Ag]([S])([S])([S])([S])[S]\nS (4e) [Ag]S12([Ag])([Ag])[Yb][Yb]2[Yb]1", + "composition": "Ag2S4Yb2", + "cif_symmetrized": "data_YbAgS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 10.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural YbAgS2\n_chemical_formula_sum 'Yb4 Ag4 S8'\n_cell_volume 332.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.5 1.0\n S S2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_YbAgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 6.68\n_cell_angle_alpha 114.55\n_cell_angle_beta 114.55\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbAgS2\n_chemical_formula_sum 'Yb2 Ag2 S4'\n_cell_volume 166.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb6 1 0.62 0.38 0.25 1.0\n Yb Yb7 1 0.38 0.62 0.75 1.0\n Ag Ag4 1 0.88 0.12 0.75 1.0\n Ag Ag5 1 0.12 0.88 0.25 1.0\n S S0 1 0.11 0.36 0.23 1.0\n S S1 1 0.36 0.11 0.73 1.0\n S S2 1 0.64 0.89 0.27 1.0\n S S3 1 0.89 0.64 0.77 1.0\n", + "zmatrix": "Yb\nYb 1 3.9\nAg 1 3.9 2 61\nAg 2 3.9 1 61 3 180\nS 1 2.8 4 45 2 57\nS 3 2.8 2 45 5 -87\nS 4 2.8 1 45 5 -180\nS 2 2.8 3 45 1 -57", + "mbid": "mb-log-kvrh-10563", + "atom_sequences": "Yb Yb Ag Ag S S S S", + "atom_sequences_plusplus": "Yb Yb Ag Ag S S S S 5.55 5.55 6.68 114 114 90", + "crystal_text_llm": "5.6 5.6 6.7\n114 114 90\nYb\n0.62 0.38 0.25\nYb\n0.38 0.62 0.75\nAg\n0.88 0.12 0.75\nAg\n0.12 0.88 0.25\nS\n0.11 0.36 0.23\nS\n0.36 0.11 0.73\nS\n0.64 0.89 0.27\nS\n0.89 0.64 0.77", + "slices": "Yb Yb Ag Ag S S S S 0 5 o o - 0 4 o o o 0 4 + o o 0 6 o o o 0 6 o - o 0 7 o o o 1 4 o o o 1 5 o + o 1 5 o o o 1 7 - o o 1 7 o o o 1 6 o o + 2 6 o - o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 o - o 2 4 + o + 3 7 - o - 3 4 o + o 3 4 o o o 3 6 - o o 3 6 o o o 3 5 o + o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Ca][Mn@]12[Ge@]34[Mn]567892[Ge@@]21[Ca][Ge@]8([Mn]45)[Mn]7[Ge@]9([Ca]3)[Mn]62.[Ca]\nCa (2c) [Ca]1[Ge]2[Mn@@]34[Mn@]52[Ge]1[Mn@@]15[Mn@]4([Ge]3)[Ge]1.[Ca][Ge]([Ca])([Ca])[Ca]\nGe (2c) [Ca]1[Mn]234[Mn]561[Ge]14[Mn]43([Ca]2)[Mn]61([Ca]5)[Ca]4.[Ca]", + "composition": "Ca2Ge2Mn2", + "cif_symmetrized": "data_CaMnGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CaMnGe\n_chemical_formula_sum 'Ca2 Mn2 Ge2'\n_cell_volume 121.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.5 0.67 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.2 1.0\n", + "cif_p1": "data_CaMnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnGe\n_chemical_formula_sum 'Ca2 Mn2 Ge2'\n_cell_volume 121.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.25 0.33 1.0\n Ca Ca1 1 0.75 0.75 0.67 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n Ge Ge4 1 0.25 0.25 0.8 1.0\n Ge Ge5 1 0.75 0.75 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nMn 1 3.2 2 101\nMn 3 2.8 1 64 2 95\nGe 2 3.0 1 61 3 153\nGe 3 2.5 4 56 1 73", + "mbid": "mb-log-kvrh-10565", + "atom_sequences": "Ca Ca Mn Mn Ge Ge", + "atom_sequences_plusplus": "Ca Ca Mn Mn Ge Ge 4.02 4.02 7.54 90 90 90", + "crystal_text_llm": "4.0 4.0 7.5\n90 90 90\nCa\n0.25 0.25 0.33\nCa\n0.75 0.75 0.67\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nGe\n0.25 0.25 0.80\nGe\n0.75 0.75 0.20", + "slices": "Ca Ca Mn Mn Ge Ge 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o - 2 4 o + - 3 4 o o - 3 4 + o - 3 5 o - o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nGe (1a) [Ag@@]123[Ag@]45[Ag@@]61[Ag@]17[Ag@@]82[Ag@]23[Ag@@]35[Ag@]54[Ag]461[Ag]165[Ag]578[Ag]231[Ge@@]465\nAg (3c) [Ag]1[Ag]2[Ag@@]34[Ag@]51[Ge@@]13[Ag@@]36[Ge@]75[Ag]583[Ge@]32[Ag]295[Ge@@]54[Ag]7832[Ag]1695", + "composition": "Ag3Ge", + "cif_symmetrized": "data_Ag3Ge\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ag3Ge\n_chemical_formula_sum 'Ag3 Ge1'\n_cell_volume 72.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 3 0.0 0.5 0.5 1.0\n Ge Ge1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3Ge\n_chemical_formula_sum 'Ag3 Ge1'\n_cell_volume 72.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.5 0.0 0.5 1.0\n Ag Ag1 1 0.5 0.5 0.0 1.0\n Ag Ag2 1 0.0 0.5 0.5 1.0\n Ge Ge3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.9\nAg 2 2.9 1 60\nGe 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-10567", + "atom_sequences": "Ag Ag Ag Ge", + "atom_sequences_plusplus": "Ag Ag Ag Ge 4.16 4.16 4.16 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.00\nAg\n0.00 0.50 0.50\nGe\n0.00 0.00 0.00", + "slices": "Ag Ag Ag Ge 0 2 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 + o - 1 2 + o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "Cmmm\nCo (1a) [O][Co](F)(F)(F)(F)[O]\nCo (1c) [O][Co](F)(F)([O])([O])[O]\nO (2g) [Co]O[Co].[Co]\nF (2j) [O][Co](F)[O].[O][Co][O].[Co]", + "composition": "Co2F2O2", + "cif_symmetrized": "data_CoOF\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.25\n_cell_length_b 7.22\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CoOF\n_chemical_formula_sum 'Co4 O4 F4'\n_cell_volume 131.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Co Co1 2 0.0 0.5 0.5 1.0\n O O2 4 0.19 0.5 0.0 1.0\n F F3 4 0.0 0.19 0.5 1.0\n", + "cif_p1": "data_CoOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 98.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoOF\n_chemical_formula_sum 'Co2 O2 F2'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O2 1 0.31 0.31 0.0 1.0\n O O3 1 0.69 0.69 0.0 1.0\n F F4 1 0.19 0.81 0.5 1.0\n F F5 1 0.81 0.19 0.5 1.0\n", + "zmatrix": "Co\nCo 1 3.4\nO 2 1.9 1 26\nO 2 1.9 3 78 1 -180\nF 2 2.2 4 90 3 -90\nF 2 2.2 3 90 4 -90", + "mbid": "mb-log-kvrh-10571", + "atom_sequences": "Co Co O O F F", + "atom_sequences_plusplus": "Co Co O O F F 4.77 4.77 2.91 90 90 98", + "crystal_text_llm": "4.8 4.8 2.9\n90 90 98\nCo\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nF\n0.19 0.81 0.50\nF\n0.81 0.19 0.50", + "slices": "Co Co O O F F 0 3 - - o 0 5 - o - 0 5 - o o 0 4 o - - 0 4 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 4 o o o 1 5 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Immm\nO (1b) [V]O[V]\nV (1c) [O][V](Cl)(Cl)(Cl)(Cl)[O]\nCl (2j) [O][V](=O)Cl.[O][V][O]", + "composition": "Cl2OV", + "cif_symmetrized": "data_VCl2O\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.52\n_cell_length_b 3.64\n_cell_length_c 13.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural VCl2O\n_chemical_formula_sum 'V2 Cl4 O2'\n_cell_volume 167.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.5 1.0\n Cl Cl1 4 0.0 0.5 0.13 1.0\n O O2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VCl2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.64\n_cell_length_c 7.02\n_cell_angle_alpha 105.05\n_cell_angle_beta 104.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCl2O\n_chemical_formula_sum 'V1 Cl2 O1'\n_cell_volume 83.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V3 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.63 0.13 0.25 1.0\n Cl Cl2 1 0.37 0.87 0.75 1.0\n O O0 1 0.0 0.5 1.0 1.0\n", + "zmatrix": "V\nCl 1 2.4\nCl 2 4.1 1 103\nO 3 3.0 2 114 1 81", + "mbid": "mb-log-kvrh-10582", + "atom_sequences": "V Cl Cl O", + "atom_sequences_plusplus": "V Cl Cl O 3.52 3.64 7.02 105 104 90", + "crystal_text_llm": "3.5 3.6 7.0\n105 104 90\nV\n0.00 0.00 0.00\nCl\n0.63 0.13 0.25\nCl\n0.37 0.87 0.75\nO\n0.00 0.50 1.00", + "slices": "V Cl Cl O 0 3 o o - 0 3 o - - 0 1 o o o 0 1 - o o 0 2 o - - 0 2 - - - " + }, + { + "local_env": "P2/m\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1e) [O][V]([O])([O])([O])([O])[O]\nLi (1f) [Li][O].[O].[O].[O].[O].[O]\nO (2m) [Li][V]O[V].[Li][V]\nO (2n) [V]O[V].[Li][V]", + "composition": "LiO4V2", + "cif_symmetrized": "data_LiV2O4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.01\n_cell_length_b 3.06\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural LiV2O4\n_chemical_formula_sum 'Li1 V2 O4'\n_cell_volume 76.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n V V2 1 0.5 0.5 0.0 1.0\n O O3 2 0.25 0.5 0.2 1.0\n O O4 2 0.26 0.0 0.78 1.0\n", + "cif_p1": "data_LiV2O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 10.54\n_cell_length_c 10.09\n_cell_angle_alpha 16.87\n_cell_angle_beta 28.14\n_cell_angle_gamma 32.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2O4\n_chemical_formula_sum 'Li1 V2 O4'\n_cell_volume 76.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.5 0.0 1.0\n V V2 1 0.0 0.0 0.0 1.0\n O O3 1 0.29 0.5 0.25 1.0\n O O4 1 0.71 0.5 0.75 1.0\n O O5 1 0.26 0.0 0.26 1.0\n O O6 1 0.74 0.0 0.74 1.0\n", + "zmatrix": "Li\nV 1 7.5\nV 2 5.3 1 161\nO 1 3.5 2 1 3 61\nO 1 3.5 4 180 2 0\nO 2 2.0 3 39 4 -2\nO 1 2.3 4 50 5 118", + "mbid": "mb-log-kvrh-10583", + "atom_sequences": "Li V V O O O O", + "atom_sequences_plusplus": "Li V V O O O O 5.23 10.54 10.09 16 28 32", + "crystal_text_llm": "5.2 10.5 10.1\n16 28 32\nLi\n0.50 0.50 0.50\nV\n0.00 0.50 0.00\nV\n0.00 0.00 0.00\nO\n0.29 0.50 0.25\nO\n0.71 0.50 0.75\nO\n0.26 0.00 0.26\nO\n0.74 0.00 0.74", + "slices": "Li V V O O O O 0 5 o o + 0 5 o + o 0 4 - o o 0 6 o o o 0 6 o + - 0 3 + o o 1 6 - o o 1 6 - + - 1 3 - o o 1 5 o o o 1 5 o + - 1 4 o o - 2 4 - - o 2 4 - o - 2 5 - o o 2 3 o - o 2 3 o o - 2 6 o o - " + }, + { + "local_env": "P-3m1\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2d) [Ni]O[Ni].[Ni]", + "composition": "NiO2", + "cif_symmetrized": "data_NiO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NiO2\n_chemical_formula_sum 'Ni1 O2'\n_cell_volume 31.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.5 1.0\n O O1 2 0.33 0.67 0.71 1.0\n", + "cif_p1": "data_NiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.62\n_cell_angle_alpha 89.98\n_cell_angle_beta 90.02\n_cell_angle_gamma 119.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiO2\n_chemical_formula_sum 'Ni1 O2'\n_cell_volume 31.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 1.0 1.0 1.0\n O O1 1 0.33 0.67 0.21 1.0\n O O2 1 0.67 0.33 0.79 1.0\n", + "zmatrix": "Ni\nO 1 4.0\nO 1 1.9 2 50", + "mbid": "mb-log-kvrh-10585", + "atom_sequences": "Ni O O", + "atom_sequences_plusplus": "Ni O O 2.8 2.8 4.62 89 90 119", + "crystal_text_llm": "2.8 2.8 4.6\n89 90 119\nNi\n1.00 1.00 1.00\nO\n0.33 0.67 0.21\nO\n0.67 0.33 0.79", + "slices": "Ni O O 0 2 o o o 0 2 o + o 0 2 + + o 0 1 o o + 0 1 + o + 0 1 + + + " + }, + { + "local_env": "P1\nFe (1a) S1[Fe]2[Fe]341(S2)S[Fe]4S3\nFe (1a) S1[Fe]2[Fe]341(S2)S[Fe]4S3\nS (1a) [Fe]1[Fe]S1\nS (1a) [Fe]1[Fe]S1\nS (1a) [Fe]1[Fe]S1\nS (1a) [Fe]1[Fe]S1\nBa (1a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]", + "composition": "BaFe2S4", + "cif_symmetrized": "data_Ba(FeS2)2\n_symmetry_space_group_name_H-M I4\n_cell_length_a 7.71\n_cell_length_b 7.71\n_cell_length_c 5.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 79\n_chemical_formula_structural Ba(FeS2)2\n_chemical_formula_sum 'Ba2 Fe4 S8'\n_cell_volume 300.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-y+1/2, x+1/2, z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 'y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.07 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n S S2 8 0.12 0.69 0.51 1.0\n", + "cif_p1": "data_Ba(FeS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.99\n_cell_length_c 5.99\n_cell_angle_alpha 80.04\n_cell_angle_beta 65.44\n_cell_angle_gamma 65.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(FeS2)2\n_chemical_formula_sum 'Ba1 Fe2 S4'\n_cell_volume 150.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.93 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.5 0.5 1.0\n Fe Fe2 1 0.75 0.5 0.5 1.0\n S S3 1 0.18 0.42 0.19 1.0\n S S4 1 0.38 0.81 0.43 1.0\n S S5 1 0.61 0.19 0.58 1.0\n S S6 1 0.81 0.57 0.81 1.0\n", + "zmatrix": "Ba\nFe 1 4.0\nFe 2 2.5 1 76\nS 2 2.1 1 58 3 151\nS 2 2.1 3 54 4 -90\nS 2 2.1 3 54 1 59\nS 3 2.1 5 110 6 -120", + "mbid": "mb-log-kvrh-10587", + "atom_sequences": "Ba Fe Fe S S S S", + "atom_sequences_plusplus": "Ba Fe Fe S S S S 5.06 5.99 5.99 80 65 65", + "crystal_text_llm": "5.1 6.0 6.0\n80 65 65\nBa\n0.93 0.00 0.00\nFe\n0.25 0.50 0.50\nFe\n0.75 0.50 0.50\nS\n0.18 0.42 0.19\nS\n0.38 0.81 0.43\nS\n0.61 0.19 0.58\nS\n0.81 0.57 0.81", + "slices": "Ba Fe Fe S S S S 0 6 o - - 0 6 + - - 0 6 o o - 0 3 + - o 0 3 o o o 0 3 + o o 0 4 o - o 0 4 + - - 0 4 + - o 0 2 o - o 0 2 o o - 0 5 o o - 0 5 o o o 0 5 + o - 0 1 o o o 0 1 + - - 1 3 o o o 1 2 - o o 1 2 o o o 1 6 - o o 1 5 o o o 1 4 o o o 2 5 o o o 2 4 o o o 2 3 + o o 2 6 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Al].[Al]\nAl (1a) [Na][Mg][Mg].[Na][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al]\nNa (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Na][Mg][Mg].[Al].[Al]\nMg (1b) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Na][Mg][Mg].[Na][Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Na][Al][Na].[Mg][Mg][Mg].[Mg].[Mg].[Al]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Na][Mg][Mg][Mg].[Na][Mg][Mg].[Al].[Al]", + "composition": "AlMg6Na", + "cif_symmetrized": "data_NaMg6Al\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.15\n_cell_length_b 6.43\n_cell_length_c 11.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural NaMg6Al\n_chemical_formula_sum 'Na2 Mg12 Al2'\n_cell_volume 367.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.5 0.0 0.33 1.0\n Mg Mg1 4 0.0 0.25 0.92 1.0\n Mg Mg2 4 0.5 0.24 0.08 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.83 1.0\n Al Al5 2 0.0 0.0 0.16 1.0\n", + "cif_p1": "data_NaMg6Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg6Al\n_chemical_formula_sum 'Na1 Mg6 Al1'\n_cell_volume 183.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33 0.17 0.75 1.0\n Mg Mg1 1 0.16 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.34 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Al Al7 1 0.16 0.34 0.25 1.0\n", + "zmatrix": "Na\nMg 1 5.5\nMg 1 3.2 2 74\nMg 3 3.2 2 30 1 -122\nMg 1 3.2 2 30 4 90\nMg 3 3.2 1 61 4 125\nMg 3 3.2 4 60 6 0\nAl 5 3.1 2 60 1 0", + "mbid": "mb-log-kvrh-10588", + "atom_sequences": "Na Mg Mg Mg Mg Mg Mg Al", + "atom_sequences_plusplus": "Na Mg Mg Mg Mg Mg Mg Al 6.41 6.41 5.15 90 90 119", + "crystal_text_llm": "6.4 6.4 5.2\n90 90 119\nNa\n0.33 0.17 0.75\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25", + "slices": "Na Mg Mg Mg Mg Mg Mg Al 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 6 o o - 2 6 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "P6_3/mmc\nGa (2d) [Ga]12[Lu]345[Lu]671[Lu]123[Lu@@]23[Lu@@]86[Lu@@]67[Lu@@]75[Lu@@]54[Lu@@]12[Lu@]13[Lu@]75[Lu@@]861\nLu (6h) [Lu]12[Lu]3[Ga]4[Lu@@]53[Lu]1[Lu@]13[Ga]2[Lu]267[Lu]893([Lu@@]451)[Ga]2[Lu@]79[Ga]68", + "composition": "Ga2Lu6", + "cif_symmetrized": "data_Lu3Ga\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Lu3Ga\n_chemical_formula_sum 'Lu6 Ga2'\n_cell_volume 197.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 6 0.17 0.34 0.25 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Lu3Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu3Ga\n_chemical_formula_sum 'Lu6 Ga2'\n_cell_volume 197.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.17 0.34 0.25 1.0\n Lu Lu1 1 0.66 0.83 0.25 1.0\n Lu Lu2 1 0.17 0.83 0.25 1.0\n Lu Lu3 1 0.83 0.66 0.75 1.0\n Lu Lu4 1 0.34 0.17 0.75 1.0\n Lu Lu5 1 0.83 0.17 0.75 1.0\n Ga Ga6 1 0.33 0.67 0.75 1.0\n Ga Ga7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Lu\nLu 1 3.2\nLu 2 3.2 1 60\nLu 2 3.3 1 90 3 127\nLu 4 3.2 1 46 2 -180\nLu 5 3.2 4 60 1 127\nGa 2 3.2 3 60 1 -71\nGa 5 3.2 4 60 6 -71", + "mbid": "mb-log-kvrh-10590", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Ga Ga", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Ga Ga 6.61 6.61 5.23 90 90 120", + "crystal_text_llm": "6.6 6.6 5.2\n90 90 120\nLu\n0.17 0.34 0.25\nLu\n0.66 0.83 0.25\nLu\n0.17 0.83 0.25\nLu\n0.83 0.66 0.75\nLu\n0.34 0.17 0.75\nLu\n0.83 0.17 0.75\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25", + "slices": "Lu Lu Lu Lu Lu Lu Ga Ga 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Cmcm\nAg (2c) [O][Ag]([Ag])([Ag])([O])([O])[O]\nAg (2c) [O][Ag]([Ag])([Ag])([O])([O])[O].[O].[O].[O].[O]\nNb (4d) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]O[Nb]\nO (4g) [Nb]O[Nb].[Ag].[Ag]\nO (4g) [Nb]O[Nb].[Ag].[Ag]", + "composition": "Ag4Nb4O12", + "cif_symmetrized": "data_NbAgO3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.83\n_cell_length_b 11.22\n_cell_length_c 3.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural NbAgO3\n_chemical_formula_sum 'Nb4 Ag4 O12'\n_cell_volume 273.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.25 0.25 0.0 1.0\n Ag Ag1 2 0.0 0.0 0.5 1.0\n Ag Ag2 2 0.0 0.5 0.5 1.0\n O O3 8 0.24 0.13 0.5 1.0\n O O4 4 0.0 0.26 0.0 1.0\n", + "cif_p1": "data_NbAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAgO3\n_chemical_formula_sum 'Nb4 Ag4 O12'\n_cell_volume 273.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.5 0.0 0.5 1.0\n Nb Nb1 1 0.5 0.0 0.0 1.0\n Nb Nb2 1 0.0 0.5 0.5 1.0\n Nb Nb3 1 0.0 0.5 0.0 1.0\n Ag Ag4 1 0.5 0.5 0.75 1.0\n Ag Ag5 1 1.0 0.0 0.25 1.0\n Ag Ag6 1 0.5 0.5 0.25 1.0\n Ag Ag7 1 0.0 1.0 0.75 1.0\n O O8 1 0.74 0.26 0.5 1.0\n O O9 1 0.63 0.89 0.75 1.0\n O O10 1 0.26 0.74 0.5 1.0\n O O11 1 0.74 0.26 0.0 1.0\n O O12 1 0.89 0.63 0.25 1.0\n O O13 1 0.11 0.37 0.25 1.0\n O O14 1 0.63 0.89 0.25 1.0\n O O15 1 0.26 0.74 1.0 1.0\n O O16 1 0.89 0.63 0.75 1.0\n O O17 1 0.37 0.11 0.25 1.0\n O O18 1 0.37 0.11 0.75 1.0\n O O19 1 0.11 0.37 0.75 1.0\n", + "zmatrix": "Nb\nNb 1 3.1\nNb 1 5.6 2 90\nNb 3 3.1 2 61 1 180\nAg 3 3.7 1 42 4 -129\nAg 1 3.8 2 65 5 -110\nAg 5 3.1 1 65 2 0\nAg 3 3.8 5 96 4 -121\nO 1 2.0 7 55 5 -72\nO 5 2.5 7 90 3 -89\nO 3 2.0 10 24 5 -141\nO 2 2.0 7 55 9 -75\nO 7 2.5 9 60 12 -70\nO 3 2.1 4 41 7 -38\nO 7 2.5 11 59 13 -40\nO 10 2.8 5 70 11 71\nO 5 2.5 9 59 10 -40\nO 1 2.1 2 41 7 39\nO 1 2.1 5 38 9 149\nO 3 2.1 5 39 11 -149", + "mbid": "mb-log-kvrh-10591", + "atom_sequences": "Nb Nb Nb Nb Ag Ag Ag Ag O O O O O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb Ag Ag Ag Ag O O O O O O O O O O O O 6.84 6.84 6.23 90 90 110", + "crystal_text_llm": "6.8 6.8 6.2\n90 90 110\nNb\n0.50 0.00 0.50\nNb\n0.50 0.00 0.00\nNb\n0.00 0.50 0.50\nNb\n0.00 0.50 0.00\nAg\n0.50 0.50 0.75\nAg\n1.00 0.00 0.25\nAg\n0.50 0.50 0.25\nAg\n0.00 1.00 0.75\nO\n0.74 0.26 0.50\nO\n0.63 0.89 0.75\nO\n0.26 0.74 0.50\nO\n0.74 0.26 0.00\nO\n0.89 0.63 0.25\nO\n0.11 0.37 0.25\nO\n0.63 0.89 0.25\nO\n0.26 0.74 1.00\nO\n0.89 0.63 0.75\nO\n0.37 0.11 0.25\nO\n0.37 0.11 0.75\nO\n0.11 0.37 0.75", + "slices": "Ag Ag Nb Nb O O O O O O 0 8 o o o 0 5 o o o 0 9 o o o 0 7 o o o 1 5 o o - 1 8 o + o 1 7 o o - 1 9 o + o 2 6 o - o 2 9 o o o 2 9 - o o 2 5 o - o 2 5 - - o 2 4 o o o 3 4 o o - 3 7 o o - 3 7 - o - 3 8 o o o 3 8 - o o 3 6 o o o " + }, + { + "local_env": "Pnma\nSb (4c) [O][Sb]([O])[O].[F].[F]\nF (4c) [O][Sb]O[Sb](F)[O].F[Sb]F.[Sb]\nO (4c) [Sb]O[Sb](F)F.[Sb]", + "composition": "F4O4Sb4", + "cif_symmetrized": "data_SbOF\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.77\n_cell_length_b 3.46\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SbOF\n_chemical_formula_sum 'Sb4 O4 F4'\n_cell_volume 193.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.19 0.75 0.07 1.0\n O O1 4 0.0 0.75 0.88 1.0\n F F2 4 0.17 0.75 0.43 1.0\n", + "cif_p1": "data_SbOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.77\n_cell_length_b 8.27\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbOF\n_chemical_formula_sum 'Sb4 O4 F4'\n_cell_volume 193.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.19 0.93 0.75 1.0\n Sb Sb1 1 0.31 0.43 0.25 1.0\n Sb Sb2 1 0.69 0.57 0.75 1.0\n Sb Sb3 1 0.81 0.07 0.25 1.0\n O O4 1 0.0 0.12 0.75 1.0\n O O5 1 0.5 0.62 0.25 1.0\n O O6 1 0.5 0.38 0.75 1.0\n O O7 1 1.0 0.88 0.25 1.0\n F F8 1 0.17 0.57 0.75 1.0\n F F9 1 0.33 0.07 0.25 1.0\n F F10 1 0.67 0.93 0.75 1.0\n F F11 1 0.83 0.43 0.25 1.0\n", + "zmatrix": "Sb\nSb 1 4.5\nSb 2 3.4 1 67\nSb 2 4.5 3 70 1 -180\nO 2 3.7 4 89 3 -119\nO 2 2.1 3 40 1 59\nO 3 2.1 2 40 6 180\nO 3 3.7 6 81 7 163\nF 2 2.3 7 75 6 -84\nF 5 2.8 2 51 4 -27\nF 8 2.8 3 51 1 27\nF 3 2.3 6 75 7 84", + "mbid": "mb-log-kvrh-10592", + "atom_sequences": "Sb Sb Sb Sb O O O O F F F F", + "atom_sequences_plusplus": "Sb Sb Sb Sb O O O O F F F F 6.77 8.27 3.46 90 90 90", + "crystal_text_llm": "6.8 8.3 3.5\n90 90 90\nSb\n0.19 0.93 0.75\nSb\n0.31 0.43 0.25\nSb\n0.69 0.57 0.75\nSb\n0.81 0.07 0.25\nO\n0.00 0.12 0.75\nO\n0.50 0.62 0.25\nO\n0.50 0.38 0.75\nO\n1.00 0.88 0.25\nF\n0.17 0.57 0.75\nF\n0.33 0.07 0.25\nF\n0.67 0.93 0.75\nF\n0.83 0.43 0.25", + "slices": "Sb Sb Sb Sb O O O O F F F F 0 7 - o o 0 7 - o + 0 4 o + o 0 9 o + o 0 9 o + + 0 8 o o o 1 8 o o - 1 8 o o o 1 6 o o - 1 6 o o o 1 5 o o o 1 9 o o o 2 6 o o o 2 5 o o o 2 5 o o + 2 11 o o o 2 11 o o + 2 10 o o o 3 10 o - - 3 10 o - o 3 7 o - o 3 4 + o - 3 4 + o o 3 11 o o o 4 9 o o + 4 9 o o o 4 10 - - o 5 8 o o o 5 8 o o - 5 11 o o o 6 8 o o o 6 11 o o + 6 11 o o o 7 9 + + o 7 10 o o o 7 10 o o - " + }, + { + "local_env": "P-3m1\nFe (1b) [S][Fe]([S])([S])([S])([S])[S]\nS (2d) [Fe]S([Ga])([Fe])[Fe]\nS (2d) [Ga][S]([Ga])[Ga]\nGa (2d) [S][Ga]([S])[S].[S]", + "composition": "FeGa2S4", + "cif_symmetrized": "data_Ga2FeS4\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 12.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ga2FeS4\n_chemical_formula_sum 'Ga2 Fe1 S4'\n_cell_volume 143.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.33 0.67 0.22 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n S S2 2 0.33 0.67 0.4 1.0\n S S3 2 0.33 0.67 0.87 1.0\n", + "cif_p1": "data_Ga2FeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 12.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2FeS4\n_chemical_formula_sum 'Ga2 Fe1 S4'\n_cell_volume 143.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga5 1 0.33 0.67 0.22 1.0\n Ga Ga6 1 0.67 0.33 0.78 1.0\n Fe Fe4 1 0.0 0.0 0.5 1.0\n S S0 1 0.67 0.33 0.6 1.0\n S S1 1 0.33 0.67 0.4 1.0\n S S2 1 0.67 0.33 0.13 1.0\n S S3 1 0.33 0.67 0.87 1.0\n", + "zmatrix": "Ga\nGa 1 7.3\nFe 2 4.1 1 26\nS 2 2.2 3 31 1 -34\nS 1 2.2 3 31 4 -49\nS 1 2.4 5 116 3 -60\nS 2 2.4 4 116 3 -60", + "mbid": "mb-log-kvrh-10593", + "atom_sequences": "Ga Ga Fe S S S S", + "atom_sequences_plusplus": "Ga Ga Fe S S S S 3.66 3.66 12.41 90 90 120", + "crystal_text_llm": "3.7 3.7 12.4\n90 90 120\nGa\n0.33 0.67 0.22\nGa\n0.67 0.33 0.78\nFe\n0.00 0.00 0.50\nS\n0.67 0.33 0.60\nS\n0.33 0.67 0.40\nS\n0.67 0.33 0.13\nS\n0.33 0.67 0.87", + "slices": "Ga Ga Fe S S S S 0 5 - o o 0 5 o o o 0 5 o + o 0 4 o o o 1 6 o o o 1 6 o - o 1 6 + o o 1 3 o o o 2 4 - - o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 - - o 2 3 o o o " + }, + { + "local_env": "P4_12_12\nO (4a) F[Co]O[Co].F[Co]\nCo (4a) [O][Co](F)(F)(F)([O])[O]\nF (4a) [O][Co](F)[O].[Co].[Co]", + "composition": "Co4F4O4", + "cif_symmetrized": "data_CoOF\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural CoOF\n_chemical_formula_sum 'Co4 O4 F4'\n_cell_volume 122.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.03 0.97 0.25 1.0\n O O1 4 0.18 0.18 0.0 1.0\n F F2 4 0.22 0.22 0.5 1.0\n", + "cif_p1": "data_CoOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoOF\n_chemical_formula_sum 'Co4 O4 F4'\n_cell_volume 122.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.97 0.97 1.0 1.0\n Co Co1 1 0.03 0.03 0.5 1.0\n Co Co2 1 0.53 0.47 0.25 1.0\n Co Co3 1 0.47 0.53 0.75 1.0\n O O4 1 0.18 0.82 0.75 1.0\n O O5 1 0.32 0.32 0.5 1.0\n O O6 1 0.68 0.68 0.0 1.0\n O O7 1 0.82 0.18 0.25 1.0\n F F8 1 0.22 0.78 0.25 1.0\n F F9 1 0.28 0.28 1.0 1.0\n F F10 1 0.72 0.72 0.5 1.0\n F F11 1 0.78 0.22 0.75 1.0\n", + "zmatrix": "Co\nCo 1 6.7\nCo 2 3.4 1 54\nCo 3 3.1 2 63 1 -4\nO 4 1.8 3 97 2 -90\nO 2 1.8 3 27 4 0\nO 3 1.9 6 169 4 -86\nO 3 1.8 6 95 7 180\nF 3 1.9 6 85 7 0\nF 4 2.1 5 95 6 -100\nF 4 2.1 3 43 6 -180\nF 4 1.9 6 85 10 84", + "mbid": "mb-log-kvrh-10618", + "atom_sequences": "Co Co Co Co O O O O F F F F", + "atom_sequences_plusplus": "Co Co Co Co O O O O F F F F 4.48 4.48 6.09 90 89 90", + "crystal_text_llm": "4.5 4.5 6.1\n89 89 89\nCo\n0.97 0.97 1.00\nCo\n0.03 0.03 0.50\nCo\n0.53 0.47 0.25\nCo\n0.47 0.53 0.75\nO\n0.18 0.82 0.75\nO\n0.32 0.32 0.50\nO\n0.68 0.68 0.00\nO\n0.82 0.18 0.25\nF\n0.22 0.78 0.25\nF\n0.28 0.28 1.00\nF\n0.72 0.72 0.50\nF\n0.78 0.22 0.75", + "slices": "Co Co Co Co O O O O F F F F 0 6 o o + 0 11 o + o 0 7 o + + 0 4 + o o 0 8 + o + 0 9 + + o 1 10 - - o 1 7 - o o 1 11 - o o 1 8 o - o 1 4 o - o 1 5 o o o 2 9 o o - 2 5 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 10 o o o 3 5 o o o 3 9 o o o 3 4 o o o 3 11 o o o 3 10 o o o 3 6 o o + " + }, + { + "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (3c) [Ag]O[Ag]", + "composition": "AgO3Sr", + "cif_symmetrized": "data_SrAgO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrAgO3\n_chemical_formula_sum 'Sr1 Ag1 O3'\n_cell_volume 69.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgO3\n_chemical_formula_sum 'Sr1 Ag1 O3'\n_cell_volume 69.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 1.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 1.0 1.0\n O O3 1 0.5 1.0 0.5 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Sr\nAg 1 3.6\nO 2 2.1 1 125\nO 2 2.1 1 55 3 -60\nO 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-10630", + "atom_sequences": "Sr Ag O O O", + "atom_sequences_plusplus": "Sr Ag O O O 4.11 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n89 89 90\nSr\n0.00 1.00 0.00\nAg\n0.50 0.50 0.50\nO\n0.50 0.50 1.00\nO\n0.50 1.00 0.50\nO\n1.00 0.50 0.50", + "slices": "Sr Ag O O O 0 4 - o - 0 4 - o o 0 4 - + - 0 4 - + o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o - 0 2 - + - 0 2 o o - 0 2 o + - 1 2 o o - 1 2 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o - o " + }, + { + "local_env": "Pm-3m\nHf (1a) [H].[H].[H].[H].[H].[H].[HfH6]\nH (3c) [Hf][HfH2][HfH3].[HfH4]", + "composition": "H3Hf", + "cif_symmetrized": "data_HfH3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HfH3\n_chemical_formula_sum 'Hf1 H3'\n_cell_volume 29.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n H H1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HfH3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfH3\n_chemical_formula_sum 'Hf1 H3'\n_cell_volume 29.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n H H1 1 0.0 0.5 0.5 1.0\n H H2 1 0.5 0.0 0.5 1.0\n H H3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Hf\nH 1 2.2\nH 1 2.2 2 60\nH 2 2.2 3 60 1 -71", + "mbid": "mb-log-kvrh-10631", + "atom_sequences": "Hf H H H", + "atom_sequences_plusplus": "Hf H H H 3.08 3.08 3.08 90 90 90", + "crystal_text_llm": "3.1 3.1 3.1\n90 90 90\nHf\n0.00 0.00 0.00\nH\n0.00 0.50 0.50\nH\n0.50 0.00 0.50\nH\n0.50 0.50 0.00", + "slices": "Hf H H H 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pbcn\nO (4c) [O][Fe]O[Fe][O].[Fe][Fe]\nO (8d) [Fe]O[Fe].[Fe][Fe]\nFe (8d) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe8O12", + "cif_symmetrized": "data_Fe2O3\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 7.52\n_cell_length_b 5.17\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural Fe2O3\n_chemical_formula_sum 'Fe8 O12'\n_cell_volume 207.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.11 0.25 0.53 1.0\n O O1 8 0.15 0.39 0.9 1.0\n O O2 4 0.0 0.05 0.25 1.0\n", + "cif_p1": "data_Fe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.32\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3\n_chemical_formula_sum 'Fe8 O12'\n_cell_volume 207.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.53 0.11 1.0\n Fe Fe1 1 0.25 0.03 0.39 1.0\n Fe Fe2 1 0.25 0.47 0.61 1.0\n Fe Fe3 1 0.25 0.97 0.89 1.0\n Fe Fe4 1 0.75 0.47 0.89 1.0\n Fe Fe5 1 0.75 0.97 0.61 1.0\n Fe Fe6 1 0.75 0.53 0.39 1.0\n Fe Fe7 1 0.75 0.03 0.11 1.0\n O O8 1 0.39 0.6 0.85 1.0\n O O9 1 0.11 0.1 0.65 1.0\n O O10 1 0.11 0.4 0.35 1.0\n O O11 1 0.39 0.9 0.15 1.0\n O O12 1 0.61 0.4 0.15 1.0\n O O13 1 0.89 0.9 0.35 1.0\n O O14 1 0.89 0.6 0.65 1.0\n O O15 1 0.61 0.1 0.85 1.0\n O O16 1 0.95 0.75 0.0 1.0\n O O17 1 0.55 0.25 0.5 1.0\n O O18 1 0.05 0.25 0.0 1.0\n O O19 1 0.45 0.75 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 3.4\nFe 2 2.9 1 74\nFe 3 3.4 2 178 1 172\nFe 3 3.3 4 68 2 -66\nFe 4 3.3 5 57 3 -83\nFe 6 2.9 3 54 1 -48\nFe 2 3.3 7 57 1 84\nO 5 2.0 3 35 4 21\nO 3 2.1 2 49 9 -64\nO 1 2.0 2 36 3 -38\nO 1 2.1 7 68 11 118\nO 1 2.0 7 35 8 -21\nO 7 2.1 6 49 12 64\nO 5 2.0 6 36 7 38\nO 5 2.1 9 89 10 -16\nO 14 2.7 13 54 12 -88\nO 7 2.0 2 26 3 63\nO 1 2.0 11 85 13 106\nO 3 2.0 6 26 7 -63", + "mbid": "mb-log-kvrh-10634", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O 5.17 5.32 7.52 90 90 90", + "crystal_text_llm": "5.2 5.3 7.5\n90 90 90\nFe\n0.25 0.53 0.11\nFe\n0.25 0.03 0.39\nFe\n0.25 0.47 0.61\nFe\n0.25 0.97 0.89\nFe\n0.75 0.47 0.89\nFe\n0.75 0.97 0.61\nFe\n0.75 0.53 0.39\nFe\n0.75 0.03 0.11\nO\n0.39 0.60 0.85\nO\n0.11 0.10 0.65\nO\n0.11 0.40 0.35\nO\n0.39 0.90 0.15\nO\n0.61 0.40 0.15\nO\n0.89 0.90 0.35\nO\n0.89 0.60 0.65\nO\n0.61 0.10 0.85\nO\n0.95 0.75 0.00\nO\n0.55 0.25 0.50\nO\n0.05 0.25 0.00\nO\n0.45 0.75 0.50", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O 0 18 o o o 0 10 o o o 0 16 - o o 0 12 o o o 0 8 o o - 0 11 o o o 1 13 - - o 1 10 o o o 1 9 o o o 1 11 o - o 1 19 o - o 1 17 o o o 2 10 o o o 2 9 o o o 2 14 - o o 2 17 o o o 2 19 o o o 2 8 o o o 3 16 - o + 3 9 o + o 3 18 o + + 3 8 o o o 3 11 o o + 3 15 o + o 4 15 o o o 4 12 o o + 4 8 o o o 4 18 + o + 4 14 o o o 4 16 o o + 5 19 o o o 5 17 o + o 5 15 o + o 5 13 o o o 5 14 o o o 5 9 + + o 6 12 o o o 6 17 o o o 6 19 o o o 6 10 + o o 6 13 o o o 6 14 o o o 7 11 o - o 7 15 o o - 7 12 o o o 7 16 o - o 7 13 o - o 7 18 + o o " + }, + { + "local_env": "Pmma\nEu (2e) [Zn]1=[Zn][Ge]2[Ge]3[Ge]([Zn]1)[Eu]1423[Ge]2=[Ge]4[Zn]=[Zn][Zn]=[Ge]12\nGe (2f) [Eu]1[Ge@]23[Ge@@]41[Zn@@]15[Eu@@]67[Eu@]82[Eu]23([Ge@@]468)[Eu]1[Eu@]572\nZn (2f) [Eu][Zn]12([Eu])[Zn]3[Eu][Ge@@]42[Eu]3[Eu@]24[Zn]1[Eu]2", + "composition": "Eu2Ge2Zn2", + "cif_symmetrized": "data_EuZnGe\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.32\n_cell_length_b 4.4\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural EuZnGe\n_chemical_formula_sum 'Eu2 Zn2 Ge2'\n_cell_volume 144.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.25 0.0 0.23 1.0\n Zn Zn1 2 0.25 0.5 0.58 1.0\n Ge Ge2 2 0.25 0.5 0.91 1.0\n", + "cif_p1": "data_EuZnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 7.59\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZnGe\n_chemical_formula_sum 'Eu2 Zn2 Ge2'\n_cell_volume 144.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.25 0.23 0.0 1.0\n Eu Eu1 1 0.75 0.77 0.0 1.0\n Zn Zn2 1 0.25 0.58 0.5 1.0\n Zn Zn3 1 0.75 0.42 0.5 1.0\n Ge Ge4 1 0.25 0.91 0.5 1.0\n Ge Ge5 1 0.75 0.09 0.5 1.0\n", + "zmatrix": "Eu\nEu 1 4.6\nZn 1 3.4 2 48\nZn 3 2.4 2 69 1 69\nGe 3 2.5 2 65 4 138\nGe 4 2.5 1 65 3 138", + "mbid": "mb-log-kvrh-10638", + "atom_sequences": "Eu Eu Zn Zn Ge Ge", + "atom_sequences_plusplus": "Eu Eu Zn Zn Ge Ge 4.32 7.59 4.4 90 90 90", + "crystal_text_llm": "4.3 7.6 4.4\n90 90 90\nEu\n0.25 0.23 0.00\nEu\n0.75 0.77 0.00\nZn\n0.25 0.58 0.50\nZn\n0.75 0.42 0.50\nGe\n0.25 0.91 0.50\nGe\n0.75 0.09 0.50", + "slices": "Eu Eu Zn Zn Ge Ge 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 2 o o - 0 2 o o o 1 2 o o - 1 2 o o o 1 2 + o - 1 2 + o o 1 4 o o - 1 4 o o o 1 4 + o - 1 4 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o o 2 3 o o o 2 4 o o o 3 5 o o o 4 5 - + o 4 5 o + o " + }, + { + "local_env": "R-3m\nCl (1a) [Na]Cl.[Na].[Na].[Na].[Na].[Na]\nNa (2c) [Na]Cl.[Cl].[Cl]", + "composition": "ClNa2", + "cif_symmetrized": "data_Na2Cl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 20.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Na2Cl\n_chemical_formula_sum 'Na6 Cl3'\n_cell_volume 270.67\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.25 1.0\n Cl Cl1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na2Cl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.1\n_cell_angle_alpha 73.92\n_cell_angle_beta 73.92\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Cl\n_chemical_formula_sum 'Na2 Cl1'\n_cell_volume 90.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.75 1.0\n Na Na1 1 0.25 0.25 0.25 1.0\n Cl Cl2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 5.6\nCl 2 2.8 1 179", + "mbid": "mb-log-kvrh-10647", + "atom_sequences": "Na Na Cl", + "atom_sequences_plusplus": "Na Na Cl 3.93 3.93 7.1 73 73 60", + "crystal_text_llm": "3.9 3.9 7.1\n73 73 59\nNa\n0.75 0.75 0.75\nNa\n0.25 0.25 0.25\nCl\n0.00 0.00 0.00", + "slices": "Na Na Cl 0 2 + o + 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P-3m1\nV (1b) [Li]O[Li].[Li]O[Li].[Li][O].[Li][O].[O][V].[O]\nLi (2d) [Li]O[Li].[Li][O].[Li].[O].[O]\nO (2d) [Li][V]1[V][V]1.[Li]O[Li].[Li]", + "composition": "Li2O2V", + "cif_symmetrized": "data_Li2VO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2VO2\n_chemical_formula_sum 'Li2 V1 O2'\n_cell_volume 46.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.13 1.0\n V V1 1 0.0 0.0 0.5 1.0\n O O2 2 0.33 0.67 0.74 1.0\n", + "cif_p1": "data_Li2VO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2\n_chemical_formula_sum 'Li2 V1 O2'\n_cell_volume 46.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.63 1.0\n Li Li1 1 0.67 0.33 0.37 1.0\n V V2 1 1.0 0.0 1.0 1.0\n O O3 1 0.33 0.67 0.24 1.0\n O O4 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Li\nLi 1 2.3\nV 2 3.8 1 83\nO 2 2.0 1 56 3 180\nO 1 2.0 2 56 3 0", + "mbid": "mb-log-kvrh-10654", + "atom_sequences": "Li Li V O O", + "atom_sequences_plusplus": "Li Li V O O 3.23 3.23 5.19 90 90 120", + "crystal_text_llm": "3.2 3.2 5.2\n90 90 120\nLi\n0.33 0.67 0.63\nLi\n0.67 0.33 0.37\nV\n1.00 0.00 1.00\nO\n0.33 0.67 0.24\nO\n0.67 0.33 0.76", + "slices": "Li Li V O O 0 1 - o o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o + o 0 3 o o o 0 2 o + o 0 2 - o o 0 2 - + o 1 3 o - o 1 3 o o o 1 3 + o o 1 4 o o o 1 2 o o - 1 2 o + - 1 2 - o - 2 3 o - + 2 3 + o + 2 3 + - + 2 4 o o o 2 4 o - o 2 4 + o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Al@]123[Pt]4567[Pt]89%101[Pt]1%11%123[Pt]3%1324[Al]2581[Pt]1458[Al@@]63[Pt]365[Al@]%12%13[Pt@]53[Al@]%10%11[Pt]24([Al@]791)[Al@]865\nPt (1b) [Al]12[Pt@]34[Al]5[Pt@@]61[Al@]17[Pt@@]85[Al@]53[Pt]39%101[Al@]14[Pt@@]42[Al@]63[Pt@]27[Al@]94[Pt@]51[Al@@]8%102", + "composition": "AlPt", + "cif_symmetrized": "data_AlPt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 3.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlPt\n_chemical_formula_sum 'Al1 Pt1'\n_cell_volume 29.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_AlPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 3.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPt\n_chemical_formula_sum 'Al1 Pt1'\n_cell_volume 29.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Al\nPt 1 2.7", + "mbid": "mb-log-kvrh-10664", + "atom_sequences": "Al Pt", + "atom_sequences_plusplus": "Al Pt 3.09 3.09 3.09 90 90 90", + "crystal_text_llm": "3.1 3.1 3.1\n90 90 90\nAl\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50", + "slices": "Al Pt 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nPr (1a) [O][Pr]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (3c) [Ti]O[Ti]", + "composition": "O3PrTi", + "cif_symmetrized": "data_PrTiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrTiO3\n_chemical_formula_sum 'Pr1 Ti1 O3'\n_cell_volume 61.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrTiO3\n_chemical_formula_sum 'Pr1 Ti1 O3'\n_cell_volume 61.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pr\nTi 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", + "mbid": "mb-log-kvrh-10672", + "atom_sequences": "Pr Ti O O O", + "atom_sequences_plusplus": "Pr Ti O O O 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Pr Ti O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/mmm\nH (1a) [Na][Rb].[Na][Rb].[Rb].[RbH]\nNa (1b) [H].[H].[H].[H].[H].[H].[Na]\nRb (1c) [H].[H].[H].[H].[H].[RbH]\nH (1d) [Na][Rb].[Na].[Na].[Na].[RbH]", + "composition": "H2NaRb", + "cif_symmetrized": "data_RbNaH2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural RbNaH2\n_chemical_formula_sum 'Rb1 Na1 H2'\n_cell_volume 88.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n H H2 1 0.0 0.0 0.0 1.0\n H H3 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_RbNaH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNaH2\n_chemical_formula_sum 'Rb1 Na1 H2'\n_cell_volume 88.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n H H2 1 0.0 0.0 0.0 1.0\n H H3 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Rb\nNa 1 4.0\nH 2 2.8 1 45\nH 1 2.8 2 45 3 180", + "mbid": "mb-log-kvrh-10677", + "atom_sequences": "Rb Na H H", + "atom_sequences_plusplus": "Rb Na H H 3.98 3.98 5.61 90 90 90", + "crystal_text_llm": "4.0 4.0 5.6\n90 90 90\nRb\n0.50 0.50 0.00\nNa\n0.00 0.00 0.50\nH\n0.00 0.00 0.00\nH\n0.50 0.50 0.50", + "slices": "Rb Na H H 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o - 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nAu (2d) [Ni]1234[Ni]567[Ni]82[Ni]29[Ni]%10%111[Au]1%1246[Ni]467[Ni]89[Ni]7%126[Ni]2%101[Ni]1%11[Ni]35[Ni]471\nNi (6h) [Ni@@]123[Ni@@]45[Au@@]61[Ni]178[Au@]95[Ni]5%10%11[Au@@]24[Ni]245[Au@]53[Ni]361[Ni]125[Ni]79%10[Ni]8%11431", + "composition": "Au2Ni6", + "cif_symmetrized": "data_Ni3Au\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ni3Au\n_chemical_formula_sum 'Ni6 Au2'\n_cell_volume 101.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 6 0.16 0.32 0.25 1.0\n Au Au1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ni3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Au\n_chemical_formula_sum 'Ni6 Au2'\n_cell_volume 101.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.16 0.32 0.25 1.0\n Ni Ni1 1 0.68 0.84 0.25 1.0\n Ni Ni2 1 0.16 0.84 0.25 1.0\n Ni Ni3 1 0.84 0.68 0.75 1.0\n Ni Ni4 1 0.32 0.16 0.75 1.0\n Ni Ni5 1 0.84 0.16 0.75 1.0\n Au Au6 1 0.33 0.67 0.75 1.0\n Au Au7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.7\nNi 2 2.7 1 60\nNi 2 2.6 1 90 3 124\nNi 1 2.6 4 47 2 -180\nNi 4 2.7 5 60 1 -124\nAu 5 2.6 4 58 2 -56\nAu 1 2.6 2 58 4 -56", + "mbid": "mb-log-kvrh-10680", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Au Au", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Au Au 5.24 5.24 4.25 90 90 120", + "crystal_text_llm": "5.2 5.2 4.3\n90 90 120\nNi\n0.16 0.32 0.25\nNi\n0.68 0.84 0.25\nNi\n0.16 0.84 0.25\nNi\n0.84 0.68 0.75\nNi\n0.32 0.16 0.75\nNi\n0.84 0.16 0.75\nAu\n0.33 0.67 0.75\nAu\n0.67 0.33 0.25", + "slices": "Ni Ni Ni Ni Ni Ni Au Au 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Ni]12[In]3[Ni@]45[In]6[Ni@@]73[In]1[Ni@]13[In]2[Ni]289[Ni]4[Ni]9[Ni@]71[Ni@@]6([In]52)[In]38\nIn (2c) [Ni]12[Ni@]34[Ni]567[Ni@]82[Ni]29%10[Ni@]%111[Ni]13([Ni@]45[Ni]([Ni@@]2%111)[Ni@@]689)[In]7%10\nNi (2d) [Ni]1[In]2[Ni]3[Ni]4[In]5[Ni]1[Ni]125([In]34)[In]2[Ni]3[In]1[Ni]23", + "composition": "In2Ni4", + "cif_symmetrized": "data_InNi2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural InNi2\n_chemical_formula_sum 'In2 Ni4'\n_cell_volume 84.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.33 0.67 0.25 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_InNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InNi2\n_chemical_formula_sum 'In2 Ni4'\n_cell_volume 84.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.67 0.33 0.75 1.0\n In In1 1 0.33 0.67 0.25 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.25 1.0\n Ni Ni5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "In\nIn 1 3.6\nNi 2 2.8 1 50\nNi 3 2.6 2 62 1 -129\nNi 2 2.5 1 47 3 -90\nNi 1 2.5 2 47 3 -90", + "mbid": "mb-log-kvrh-10684", + "atom_sequences": "In In Ni Ni Ni Ni", + "atom_sequences_plusplus": "In In Ni Ni Ni Ni 4.31 4.31 5.25 90 90 120", + "crystal_text_llm": "4.3 4.3 5.3\n90 90 120\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.25\nNi\n0.33 0.67 0.75", + "slices": "In In Ni Ni Ni Ni 0 2 o o o 0 2 + + o 0 2 + o o 0 3 o o + 0 3 + + + 0 3 + o + 0 5 o o o 0 5 o - o 0 5 + o o 0 4 o o o 0 4 o o + 1 4 - o o 1 4 o + o 1 4 o o o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 1 5 o o - 1 5 o o o 2 5 - - o 2 5 o o o 2 5 o - o 2 4 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o o + 3 5 - - - 3 5 o o - 3 5 o - - 3 4 - o o 3 4 - - o 3 4 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]([Mg][Zr]1[Mg][Sr][Mg]1)[Mg][Zr]1[Mg][Sr][Mg]1.[Mg].[Mg]\nMg (1a) [Sr]1[Mg][Zr][Mg]1.[Mg]1[Mg][Zr]2([Mg]1)[Mg][Sr][Mg]2.[Mg].[Mg]\nZr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Zr]\nSr (1b) [Mg][Sr][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2d) [Mg]([Mg][Zr]1[Mg][Sr][Mg]1)[Mg][Zr]1[Mg][Sr][Mg]1.[Mg].[Mg]\nMg (2e) [Mg]1[Mg][Zr]21[Mg][Mg]2.[Sr][Mg][Zr]12([Mg][Mg]2)[Mg][Mg]1.[Sr]", + "composition": "Mg6SrZr", + "cif_symmetrized": "data_SrMg6Zr\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.76\n_cell_length_b 9.23\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural SrMg6Zr\n_chemical_formula_sum 'Sr2 Mg12 Zr2'\n_cell_volume 412.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.5 0.0 0.63 1.0\n Mg Mg1 4 0.0 0.23 0.12 1.0\n Mg Mg2 4 0.5 0.25 0.37 1.0\n Mg Mg3 2 0.0 0.0 0.36 1.0\n Mg Mg4 2 0.0 0.0 0.89 1.0\n Zr Zr5 2 0.5 0.0 0.12 1.0\n", + "cif_p1": "data_SrMg6Zr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 9.23\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 134.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg6Zr\n_chemical_formula_sum 'Sr1 Mg6 Zr1'\n_cell_volume 206.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.24 0.87 0.25 1.0\n Mg Mg1 1 0.75 0.37 0.25 1.0\n Mg Mg2 1 0.75 0.88 0.25 1.0\n Mg Mg3 1 0.25 0.15 0.75 1.0\n Mg Mg4 1 0.25 0.6 0.75 1.0\n Mg Mg5 1 0.79 0.14 0.75 1.0\n Mg Mg6 1 0.71 0.61 0.75 1.0\n Zr Zr7 1 0.25 0.38 0.25 1.0\n", + "zmatrix": "Sr\nMg 1 7.4\nMg 1 3.3 2 28\nMg 2 3.4 3 86 1 -45\nMg 3 3.4 1 63 4 -27\nMg 2 3.3 4 65 5 143\nMg 5 3.0 4 46 3 -45\nZr 4 3.2 5 48 7 -90", + "mbid": "mb-log-kvrh-10685", + "atom_sequences": "Sr Mg Mg Mg Mg Mg Mg Zr", + "atom_sequences_plusplus": "Sr Mg Mg Mg Mg Mg Mg Zr 6.59 9.23 4.76 90 90 134", + "crystal_text_llm": "6.6 9.2 4.8\n90 90 134\nSr\n0.24 0.87 0.25\nMg\n0.75 0.37 0.25\nMg\n0.75 0.88 0.25\nMg\n0.25 0.15 0.75\nMg\n0.25 0.60 0.75\nMg\n0.79 0.14 0.75\nMg\n0.71 0.61 0.75\nZr\n0.25 0.38 0.25", + "slices": "Sr Mg Mg Mg Mg Mg Mg Zr 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 1 3 o o - 1 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 2 3 + + - 2 3 + + o 3 5 - o o 3 5 o o o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o o + " + }, + { + "local_env": "Pnnm\nRh (2a) [N][Rh]([N])([N])([N])([N])[N]\nN (4g) [N][N]", + "composition": "N4Rh2", + "cif_symmetrized": "data_RhN2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.09\n_cell_length_b 4.92\n_cell_length_c 2.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural RhN2\n_chemical_formula_sum 'Rh2 N4'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 2 0.0 0.0 0.0 1.0\n N N1 4 0.12 0.41 0.0 1.0\n", + "cif_p1": "data_RhN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.83\n_cell_length_b 4.09\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhN2\n_chemical_formula_sum 'Rh2 N4'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh4 1 0.5 0.5 0.5 1.0\n Rh Rh5 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.38 0.91 1.0\n N N1 1 0.5 0.62 0.09 1.0\n N N2 1 0.0 0.12 0.41 1.0\n N N3 1 0.0 0.88 0.59 1.0\n", + "zmatrix": "Rh\nRh 1 3.5\nN 1 2.1 2 123\nN 1 2.1 2 57 3 180\nN 2 2.1 1 35 4 -157\nN 1 2.1 3 89 4 -88", + "mbid": "mb-log-kvrh-10699", + "atom_sequences": "Rh Rh N N N N", + "atom_sequences_plusplus": "Rh Rh N N N N 2.83 4.09 4.92 90 90 90", + "crystal_text_llm": "2.8 4.1 4.9\n90 90 90\nRh\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.38 0.91\nN\n0.50 0.62 0.09\nN\n0.00 0.12 0.41\nN\n0.00 0.88 0.59", + "slices": "Rh Rh N N N N 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 5 o - - 1 4 o o o 2 3 o o + 4 5 o - o " + }, + { + "local_env": "Cmmm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nMn (2f) [O][Mn]([O])([O])([O])([O])[O]\nO (2h) [Mn]1[Mn]2[Mn]1[Mn]2.[Ni]O[Ni]\nO (2i) [Ni]O[Mn]1[Mn]2[Mn@@]31[Mn]2[Mn]3", + "composition": "Mn3NiO4", + "cif_symmetrized": "data_Mn3NiO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.26\n_cell_length_b 8.87\n_cell_length_c 3.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Mn3NiO4\n_chemical_formula_sum 'Mn6 Ni2 O8'\n_cell_volume 174.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.25 0.25 0.5 1.0\n Mn Mn1 2 0.0 0.5 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_Mn3NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 70.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3NiO4\n_chemical_formula_sum 'Mn3 Ni1 O4'\n_cell_volume 87.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.5 1.0\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.0 0.75 0.75 1.0\n O O5 1 0.5 0.24 0.76 1.0\n O O6 1 0.5 0.76 0.24 1.0\n O O7 1 0.0 0.25 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 3.1\nMn 2 3.1 1 60\nNi 2 3.1 3 60 1 109\nO 1 2.2 3 135 2 125\nO 2 2.2 1 46 5 1\nO 3 2.2 1 46 5 -1\nO 4 2.2 3 45 2 55", + "mbid": "mb-log-kvrh-10702", + "atom_sequences": "Mn Mn Mn Ni O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Ni O O O O 3.14 5.43 5.43 70 90 90", + "crystal_text_llm": "3.1 5.4 5.4\n70 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nNi\n0.00 0.00 0.00\nO\n0.00 0.75 0.75\nO\n0.50 0.24 0.76\nO\n0.50 0.76 0.24\nO\n0.00 0.25 0.25", + "slices": "Mn Mn Mn Ni O O O O 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 7 o o o 0 4 o o o 1 4 o - o 1 4 + - o 1 7 o o o 1 7 + o o 1 6 o - o 1 5 o o o 2 7 o o o 2 7 + o o 2 4 o o - 2 4 + o - 2 5 o o - 2 6 o o o 3 6 - - o 3 6 o - o 3 5 - o - 3 5 o o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "C2/m\nC (2i) [C]C[C]\nC (2i) [C][C]([C])[C]\nH (4j) [CH]\nH (4j) [CH]\nC (4j) [C][CH][C]", + "composition": "C8H8", + "cif_symmetrized": "data_HC\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.0\n_cell_length_b 10.63\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural HC\n_chemical_formula_sum 'H16 C16'\n_cell_volume 297.67\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 8 0.13 0.58 0.84 1.0\n H H1 8 0.16 0.2 0.73 1.0\n C C2 8 0.09 0.11 0.63 1.0\n C C3 4 0.12 0.5 0.97 1.0\n C C4 4 0.18 0.0 0.76 1.0\n", + "cif_p1": "data_HC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 6.0\n_cell_length_c 6.1\n_cell_angle_alpha 60.56\n_cell_angle_beta 82.08\n_cell_angle_gamma 73.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HC\n_chemical_formula_sum 'H8 C8'\n_cell_volume 148.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.27 0.96 0.4 1.0\n H H1 1 0.73 0.64 0.4 1.0\n H H2 1 0.73 0.04 0.6 1.0\n H H3 1 0.27 0.36 0.6 1.0\n H H4 1 0.84 0.45 0.83 1.0\n H H5 1 0.16 0.71 0.83 1.0\n H H6 1 0.16 0.55 0.17 1.0\n H H7 1 0.84 0.29 0.17 1.0\n C C8 1 0.24 0.18 0.0 1.0\n C C9 1 0.76 0.82 0.0 1.0\n C C10 1 0.97 0.38 0.0 1.0\n C C11 1 0.03 0.62 0.0 1.0\n C C12 1 0.37 0.98 0.23 1.0\n C C13 1 0.63 0.8 0.23 1.0\n C C14 1 0.63 0.02 0.77 1.0\n C C15 1 0.37 0.2 0.77 1.0\n", + "zmatrix": "H\nH 1 2.5\nH 2 3.2 1 120\nH 3 2.5 2 60 1 0\nH 2 2.4 4 84 3 -81\nH 1 2.4 4 64 5 -69\nH 4 2.4 2 84 1 81\nH 3 2.4 2 64 7 69\nC 7 2.8 8 71 3 -99\nC 2 2.2 8 62 1 -73\nC 8 1.1 10 66 3 -155\nC 7 1.1 9 66 4 -155\nC 1 1.1 2 60 10 1\nC 2 1.1 13 34 10 0\nC 3 1.1 4 60 5 67\nC 4 1.1 15 34 3 179", + "mbid": "mb-log-kvrh-10706", + "atom_sequences": "H H H H H H H H C C C C C C C C", + "atom_sequences_plusplus": "H H H H H H H H C C C C C C C C 4.86 6.0 6.1 60 82 73", + "crystal_text_llm": "4.9 6.0 6.1\n60 82 73\nH\n0.27 0.96 0.40\nH\n0.73 0.64 0.40\nH\n0.73 0.04 0.60\nH\n0.27 0.36 0.60\nH\n0.84 0.45 0.83\nH\n0.16 0.71 0.83\nH\n0.16 0.55 0.17\nH\n0.84 0.29 0.17\nC\n0.24 0.18 0.00\nC\n0.76 0.82 0.00\nC\n0.97 0.38 0.00\nC\n0.03 0.62 0.00\nC\n0.37 0.98 0.23\nC\n0.63 0.80 0.23\nC\n0.63 0.02 0.77\nC\n0.37 0.20 0.77", + "slices": "H H H H H H H H C C C C C C C C 0 12 o o o 1 13 o o o 2 14 o o o 3 15 o o o 4 10 o o + 5 11 o o + 6 11 o o o 7 10 o o o 8 10 - o o 8 12 o - o 8 15 o o - 9 13 o o o 9 14 o + - 9 11 + o o " + }, + { + "local_env": "P-6m2\nU (1a) [Au]1=[Si][Au]2=[Si]([Au]=[Si]1)[U]1342[Au]2[Si]4[Au][Si]3[Au]1[Si]2\nSi (1d) [U]1234[U]567[Au]891[U]1%104[U]4%11%123[Au]325[U]2574[U]4681[Si]9%1132[Au]%10%1254\nAu (1f) [U]1234[U]567[Si]891[U]1%104[U]4%11%123[Si]325[U]2574[U]4681[Au]9%1132[Si]%10%1254", + "composition": "AuSiU", + "cif_symmetrized": "data_USiAu\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural USiAu\n_chemical_formula_sum 'U1 Si1 Au1'\n_cell_volume 62.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n Au Au2 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_USiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USiAu\n_chemical_formula_sum 'U1 Si1 Au1'\n_cell_volume 62.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.33 0.67 0.5 1.0\n Au Au1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "U\nSi 1 3.2\nAu 2 2.5 1 67", + "mbid": "mb-log-kvrh-10707", + "atom_sequences": "U Si Au", + "atom_sequences_plusplus": "U Si Au 4.29 4.29 3.92 90 90 120", + "crystal_text_llm": "4.3 4.3 3.9\n90 90 120\nU\n0.00 0.00 0.00\nSi\n0.33 0.67 0.50\nAu\n0.67 0.33 0.50", + "slices": "U Si Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nIn (1a) [Ni][In]1[Ni]2[In]3[Ni]4[In]5[Ni][In]6[Ni@]71[In]2[Ni]3[In]7[Ni]6[In]4[Ni]5\nNi (1b) [Ni]1[In]2[Ni][In]3[Ni@@]45[In]6[Ni@@]78[In]1[Ni@@]12[In]2[Ni]3([In]71)([In]48)[In]5[Ni]62", + "composition": "InNi", + "cif_symmetrized": "data_InNi\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural InNi\n_chemical_formula_sum 'In1 Ni1'\n_cell_volume 31.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_InNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InNi\n_chemical_formula_sum 'In1 Ni1'\n_cell_volume 31.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "In\nNi 1 2.7", + "mbid": "mb-log-kvrh-10710", + "atom_sequences": "In Ni", + "atom_sequences_plusplus": "In Ni 3.15 3.15 3.15 90 90 90", + "crystal_text_llm": "3.1 3.1 3.1\n90 90 90\nIn\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50", + "slices": "In Ni 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nTe (1a) [Te]1[Sm]2[Sm@@]34[Sm@]51[Sm@@]12[Te][Sm]261[Sm]175([Te]3)[Sm@]34[Te][Sm]23([Te]1)([Te]7)[Te]6\nSm (1b) [Sm][Te][Sm][Te][Sm]12([Te][Sm][Te]1)[Te][Sm]([Te]2)([Te][Sm])[Te][Sm]", + "composition": "SmTe", + "cif_symmetrized": "data_SmTe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmTe\n_chemical_formula_sum 'Sm1 Te1'\n_cell_volume 56.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.5 0.5 0.5 1.0\n Te Te1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTe\n_chemical_formula_sum 'Sm1 Te1'\n_cell_volume 56.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sm\nTe 1 3.3", + "mbid": "mb-log-kvrh-10711", + "atom_sequences": "Sm Te", + "atom_sequences_plusplus": "Sm Te 3.85 3.85 3.85 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nSm\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00", + "slices": "Sm Te 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-1\nF (1a) F[Mg].[Mg]\nF (1g) F[Mg].[Mg]\nF (2i) F[Mg].[Mg][Mg]\nMg (2i) F[Mg]F.[F].[F].[F]", + "composition": "F4Mg2", + "cif_symmetrized": "data_MgF2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.46\n_cell_length_b 3.94\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 128.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg4 F8'\n_cell_volume 216.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.1 0.0 0.85 1.0\n F F1 4 0.15 0.5 0.9 1.0\n F F2 2 0.0 0.0 0.0 1.0\n F F3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 5.57\n_cell_length_c 5.69\n_cell_angle_alpha 106.15\n_cell_angle_beta 70.36\n_cell_angle_gamma 110.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgF2\n_chemical_formula_sum 'Mg2 F4'\n_cell_volume 108.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9 0.64 0.85 1.0\n Mg Mg1 1 0.1 0.36 0.15 1.0\n F F2 1 0.65 0.41 0.1 1.0\n F F3 1 0.0 0.5 0.5 1.0\n F F4 1 0.35 0.59 0.9 1.0\n F F5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nF 2 2.0 1 50\nF 2 1.9 3 96 1 10\nF 1 2.0 4 32 3 -168\nF 2 1.9 3 96 4 -129", + "mbid": "mb-log-kvrh-10721", + "atom_sequences": "Mg Mg F F F F", + "atom_sequences_plusplus": "Mg Mg F F F F 3.94 5.57 5.69 106 70 110", + "crystal_text_llm": "3.9 5.6 5.7\n106 70 110\nMg\n0.90 0.64 0.85\nMg\n0.10 0.36 0.15\nF\n0.65 0.41 0.10\nF\n0.00 0.50 0.50\nF\n0.35 0.59 0.90\nF\n0.00 0.00 0.00", + "slices": "Mg Mg F F F F 0 4 o o o 0 4 + o o 0 2 o o + 0 5 + + + 0 3 + o o 1 2 - o o 1 2 o o o 1 3 o o o 1 5 o o o 1 4 o o - " + }, + { + "local_env": "Amm2\nNi (1a) [Cd]1[Mg][Cd][Mg]1.[Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Ni]([Mg][Mg][Ni]([Mg])[Mg])[Mg].[Mg]\nMg (1b) [Mg][Cd]1[Mg][Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg]1)[Mg]\nCd (1b) [Ni]1[Mg][Mg]1.[Mg]1[Mg][Cd]2([Mg]1)[Mg][Mg][Mg]2.[Mg].[Mg].[Ni]\nMg (2d) [Cd]1[Mg][Cd][Ni]1.[Mg][Mg][Mg][Mg][Ni]1([Mg])[Mg][Mg][Mg]1\nMg (2e) [Mg]1[Mg][Mg][Ni]2([Cd][Ni]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]", + "composition": "CdMg6Ni", + "cif_symmetrized": "data_Mg6CdNi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.91\n_cell_length_b 6.14\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdNi\n_chemical_formula_sum 'Mg12 Cd2 Ni2'\n_cell_volume 321.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.08 1.0\n Mg Mg1 4 0.5 0.24 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Cd Cd4 2 0.5 0.0 0.67 1.0\n Ni Ni5 2 0.0 0.0 0.84 1.0\n", + "cif_p1": "data_Mg6CdNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 6.15\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdNi\n_chemical_formula_sum 'Mg6 Cd1 Ni1'\n_cell_volume 160.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.65 0.75 1.0\n Mg Mg4 1 0.85 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.33 0.17 0.75 1.0\n Ni Ni7 1 0.16 0.34 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 2 3.1 1 30\nMg 3 3.0 1 60 2 -68\nMg 2 3.1 4 92 3 133\nMg 3 3.0 2 60 4 56\nCd 4 2.9 2 46 6 -92\nNi 4 2.9 1 60 7 -1", + "mbid": "mb-log-kvrh-10722", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Ni", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Ni 6.15 6.15 4.91 90 90 120", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.65 0.75\nMg\n0.85 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75\nNi\n0.16 0.34 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Ni 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + " + }, + { + "local_env": "P-62m\nSi (1b) [Mn]1234[Mn]567[Mn]891[Ho]12[Mn]2%10%11[Si]%12468[Mn]41%10[Ho]35[Mn]%11%124[Ho]792\nGa (2c) [Ga]12[Mn]345[Ho]678[Mn]9%102[Ho]236[Ho]364[Mn]4%111[Ho]573[Ho]8%10%11[Ho]9264\nMn (3f) [Ho]12[Ho]3[Ho]456[Ho]781[Ga]4[Mn]149%10%11%12[Ho]%13%14%152[Ho]231([Ga]%10%14)[Mn]13%11%15[Mn]574([Si]89%131)[Si]6%1223\nHo (3g) [Mn]1[Ga]2[Mn]3[Mn]4[Ga]1[Ho]1562[Si]234[Mn@]36[Ga]5[Mn][Ga]1[Mn]23", + "composition": "Ga2Ho3Mn3Si", + "cif_symmetrized": "data_Ho3Mn3Ga2Si\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Ho3Mn3Ga2Si\n_chemical_formula_sum 'Ho3 Mn3 Ga2 Si1'\n_cell_volume 169.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.59 0.5 1.0\n Mn Mn1 3 0.0 0.22 0.0 1.0\n Ga Ga2 2 0.33 0.67 0.0 1.0\n Si Si3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ho3Mn3Ga2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho3Mn3Ga2Si\n_chemical_formula_sum 'Ho3 Mn3 Ga2 Si1'\n_cell_volume 169.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.41 0.41 0.5 1.0\n Ho Ho1 1 0.0 0.59 0.5 1.0\n Ho Ho2 1 0.59 0.0 0.5 1.0\n Mn Mn3 1 0.0 0.22 0.0 1.0\n Mn Mn4 1 0.78 0.78 0.0 1.0\n Mn Mn5 1 0.22 0.0 0.0 1.0\n Ga Ga6 1 0.33 0.67 0.0 1.0\n Ga Ga7 1 0.67 0.33 0.0 1.0\n Si Si8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ho\nHo 1 3.7\nHo 1 3.7 2 156\nMn 1 3.2 2 56 3 48\nMn 1 3.3 4 99 3 103\nMn 4 2.7 1 65 3 -9\nGa 4 2.8 5 30 1 110\nGa 5 2.8 6 30 3 38\nSi 4 2.5 6 57 1 -69", + "mbid": "mb-log-kvrh-10729", + "atom_sequences": "Ho Ho Ho Mn Mn Mn Ga Ga Si", + "atom_sequences_plusplus": "Ho Ho Ho Mn Mn Mn Ga Ga Si 7.06 7.06 3.93 90 90 120", + "crystal_text_llm": "7.1 7.1 3.9\n90 90 120\nHo\n0.41 0.41 0.50\nHo\n0.00 0.59 0.50\nHo\n0.59 0.00 0.50\nMn\n0.00 0.22 0.00\nMn\n0.78 0.78 0.00\nMn\n0.22 0.00 0.00\nGa\n0.33 0.67 0.00\nGa\n0.67 0.33 0.00\nSi\n0.00 0.00 0.50", + "slices": "Ho Ho Ho Mn Mn Mn Ga Ga Si 0 3 o o o 0 3 o o + 0 8 o o o 0 6 o o o 0 6 o o + 0 7 o o o 0 7 o o + 0 5 o o o 0 5 o o + 0 4 o o o 0 4 o o + 1 7 - o o 1 7 - o + 1 4 - o o 1 4 - o + 1 8 o + o 1 3 o o o 1 3 o o + 1 5 o + o 1 5 o + + 1 6 o o o 1 6 o o + 2 6 o - o 2 6 o - + 2 7 o o o 2 7 o o + 2 5 o o o 2 5 o o + 2 4 o - o 2 4 o - + 2 3 + o o 2 3 + o + 2 8 + o o 3 7 - o o 3 8 o o - 3 8 o o o 3 5 o o o 3 4 - - o 3 6 o o o 4 6 o o o 4 7 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 8 o o - 5 8 o o o 5 6 o - o 5 7 o o o " + }, + { + "local_env": "Pbca\nZn (8c) [Bi][Zn]12([Bi])[Bi][Zn]2[Bi]1\nBi (8c) [Zn][Zn][Bi]([Zn])[Zn].[Bi]", + "composition": "Bi8Zn8", + "cif_symmetrized": "data_ZnBi\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 6.59\n_cell_length_b 8.14\n_cell_length_c 8.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural ZnBi\n_chemical_formula_sum 'Zn8 Bi8'\n_cell_volume 453.77\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.04 0.6 0.88 1.0\n Bi Bi1 8 0.15 0.09 0.11 1.0\n", + "cif_p1": "data_ZnBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 8.14\n_cell_length_c 8.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnBi\n_chemical_formula_sum 'Zn8 Bi8'\n_cell_volume 453.77\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.46 0.1 0.88 1.0\n Zn Zn1 1 0.96 0.4 0.12 1.0\n Zn Zn2 1 0.54 0.6 0.62 1.0\n Zn Zn3 1 0.04 0.9 0.38 1.0\n Zn Zn4 1 0.54 0.9 0.12 1.0\n Zn Zn5 1 0.04 0.6 0.88 1.0\n Zn Zn6 1 0.46 0.4 0.38 1.0\n Zn Zn7 1 0.96 0.1 0.62 1.0\n Bi Bi8 1 0.15 0.09 0.11 1.0\n Bi Bi9 1 0.65 0.41 0.89 1.0\n Bi Bi10 1 0.85 0.59 0.39 1.0\n Bi Bi11 1 0.35 0.91 0.61 1.0\n Bi Bi12 1 0.85 0.91 0.89 1.0\n Bi Bi13 1 0.35 0.59 0.11 1.0\n Bi Bi14 1 0.15 0.41 0.61 1.0\n Bi Bi15 1 0.65 0.09 0.39 1.0\n", + "zmatrix": "Zn\nZn 1 7.5\nZn 1 4.6 2 44\nZn 3 4.6 2 100 1 -129\nZn 4 3.9 3 69 2 -29\nZn 3 3.9 4 69 1 -43\nZn 3 2.8 2 45 5 91\nZn 1 3.9 7 62 2 0\nBi 7 3.9 2 98 3 -179\nBi 1 2.8 3 34 8 83\nBi 2 2.8 3 21 7 165\nBi 3 2.8 4 37 6 -83\nBi 3 3.9 12 71 10 -54\nBi 5 2.8 7 34 4 -83\nBi 6 2.8 7 21 3 -165\nBi 7 2.8 8 37 2 83", + "mbid": "mb-log-kvrh-10746", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi 6.59 8.14 8.47 90 90 90", + "crystal_text_llm": "6.6 8.1 8.5\n90 90 90\nZn\n0.46 0.10 0.88\nZn\n0.96 0.40 0.12\nZn\n0.54 0.60 0.62\nZn\n0.04 0.90 0.38\nZn\n0.54 0.90 0.12\nZn\n0.04 0.60 0.88\nZn\n0.46 0.40 0.38\nZn\n0.96 0.10 0.62\nBi\n0.15 0.09 0.11\nBi\n0.65 0.41 0.89\nBi\n0.85 0.59 0.39\nBi\n0.35 0.91 0.61\nBi\n0.85 0.91 0.89\nBi\n0.35 0.59 0.11\nBi\n0.15 0.41 0.61\nBi\n0.65 0.09 0.39", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn Bi Bi Bi Bi Bi Bi Bi Bi 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o o 5 14 o o o 5 13 o o + 6 13 o o o 6 14 o o o 6 15 o o o 6 10 o o o 7 15 o o o 7 12 o - o 7 11 + - o 7 14 + o o 8 12 - - - 9 13 o o + 10 14 + o o 11 15 o + o " + }, + { + "local_env": "P4/nmm\nO (2a) [Ce]O[Ce].[Ce][Ce]\nMn (2b) [Sb]12[Mn]3[Mn]456782[Mn]1[Sb]5[Mn]7[Sb]6[Mn]8[Sb]34\nSb (2c) [Mn]1[Mn]2[Mn]3[Mn]1[Sb]23.[Ce]1O[Ce]O[Ce]O[Ce]O1\nCe (2c) [O][Ce]([O])([O])[O]", + "composition": "Ce2Mn2O2Sb2", + "cif_symmetrized": "data_CeMnSbO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 9.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeMnSbO\n_chemical_formula_sum 'Ce2 Mn2 Sb2 O2'\n_cell_volume 167.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.88 1.0\n Mn Mn1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.5 0.3 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeMnSbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 9.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMnSbO\n_chemical_formula_sum 'Ce2 Mn2 Sb2 O2'\n_cell_volume 167.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.25 0.12 1.0\n Ce Ce1 1 0.75 0.75 0.88 1.0\n Mn Mn2 1 0.75 0.25 0.5 1.0\n Mn Mn3 1 0.25 0.75 0.5 1.0\n Sb Sb4 1 0.25 0.25 0.7 1.0\n Sb Sb5 1 0.75 0.75 0.3 1.0\n O O6 1 0.75 0.25 0.0 1.0\n O O7 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 7.8\nMn 1 4.2 2 21\nMn 3 3.0 1 69 2 0\nSb 3 2.8 4 58 2 61\nSb 3 2.8 4 58 1 61\nO 1 2.4 6 73 3 -107\nO 1 2.4 7 77 6 76", + "mbid": "mb-log-kvrh-10749", + "atom_sequences": "Ce Ce Mn Mn Sb Sb O O", + "atom_sequences_plusplus": "Ce Ce Mn Mn Sb Sb O O 4.2 4.2 9.5 90 90 90", + "crystal_text_llm": "4.2 4.2 9.5\n90 90 90\nCe\n0.25 0.25 0.12\nCe\n0.75 0.75 0.88\nMn\n0.75 0.25 0.50\nMn\n0.25 0.75 0.50\nSb\n0.25 0.25 0.70\nSb\n0.75 0.75 0.30\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Ce Ce Mn Mn Sb Sb O O 0 6 - o o 0 6 o o o 0 7 o - o 0 7 o o o 0 5 o o o 0 5 o - o 0 5 - o o 0 5 - - o 1 7 o o + 1 7 + o + 1 6 o o + 1 6 o + + 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P2/m\nLi (1b) [Li]F.[O].[O].[O].[O].[F]\nLi (1d) [Li][O].[O].[F].[F].[F].[F]\nO (1f) [Li][V](O[V]([Li])[Li])[Li]\nO (1g) [V]1[V][V][V]1.[Li]O[Li]\nLi (2m) [Li][O].[O].[O].[O].[F].[F]\nO (2m) [Li][V]O[V].[Li].[Li].[Li]\nF (2n) [Li][Li].[Li]F.[Li].[Li].[V]\nV (2n) [O][V](F)([O])([O])([O])[O]", + "composition": "F2Li4O4V2", + "cif_symmetrized": "data_Li2VO2F\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.1\n_cell_length_b 2.99\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li4 V2 O4 F2'\n_cell_volume 109.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.17 0.0 0.32 1.0\n Li Li1 1 0.0 0.5 0.0 1.0\n Li Li2 1 0.5 0.0 0.0 1.0\n V V3 2 0.3 0.5 0.66 1.0\n O O4 2 0.18 0.0 0.82 1.0\n O O5 1 0.0 0.5 0.5 1.0\n O O6 1 0.5 0.0 0.5 1.0\n F F7 2 0.35 0.5 0.17 1.0\n", + "cif_p1": "data_Li2VO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 5.1\n_cell_length_c 7.21\n_cell_angle_alpha 90.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2VO2F\n_chemical_formula_sum 'Li4 V2 O4 F2'\n_cell_volume 109.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.33 0.66 1.0\n Li Li1 1 0.0 0.67 0.33 1.0\n Li Li2 1 0.5 0.17 0.33 1.0\n Li Li3 1 0.0 0.0 0.01 1.0\n V V4 1 0.5 0.87 0.67 1.0\n V V5 1 0.5 0.47 0.99 1.0\n O O6 1 0.0 0.67 0.83 1.0\n O O7 1 0.5 0.17 0.83 1.0\n O O8 1 0.0 0.34 0.16 1.0\n O O9 1 0.0 0.99 0.51 1.0\n F F10 1 0.5 0.51 0.51 1.0\n F F11 1 0.5 0.82 0.16 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 2.9 2 61\nLi 3 2.9 2 89 1 123\nV 2 3.0 1 63 3 -110\nV 1 2.9 5 62 3 121\nO 1 2.1 5 44 6 57\nO 6 1.9 1 47 7 -180\nO 4 2.0 2 3 3 -134\nO 5 2.0 2 42 7 -90\nF 1 2.1 2 46 3 58\nF 2 2.1 9 86 11 89", + "mbid": "mb-log-kvrh-10753", + "atom_sequences": "Li Li Li Li V V O O O O F F", + "atom_sequences_plusplus": "Li Li Li Li V V O O O O F F 2.99 5.1 7.21 90 90 90", + "crystal_text_llm": "3.0 5.1 7.2\n90 90 90\nLi\n0.00 0.33 0.66\nLi\n0.00 0.67 0.33\nLi\n0.50 0.17 0.33\nLi\n0.00 0.00 0.01\nV\n0.50 0.87 0.67\nV\n0.50 0.47 0.99\nO\n0.00 0.67 0.83\nO\n0.50 0.17 0.83\nO\n0.00 0.34 0.16\nO\n0.00 0.99 0.51\nF\n0.50 0.51 0.51\nF\n0.50 0.82 0.16", + "slices": "Li Li Li Li V V O O O O F F 0 7 - o o 0 7 o o o 0 10 - o o 0 10 o o o 0 9 o - o 0 6 o o o 1 10 - o o 1 10 o o o 1 11 - o o 1 11 o o o 1 8 o o o 1 9 o o o 2 9 o - o 2 9 + - o 2 8 o o o 2 8 + o o 2 11 o - o 2 10 o o o 3 11 - - o 3 11 o - o 3 7 - o - 3 7 o o - 3 6 o - - 3 8 o o o 4 6 o o o 4 6 + o o 4 9 o o o 4 9 + o o 4 10 o o o 4 7 o + o 5 8 o o + 5 8 + o + 5 6 o o o 5 6 + o o 5 7 o o o 5 11 o o + " + }, + { + "local_env": "R-3\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nSi (2c) [O][Si]([O])([O])([O])([O])[O]\nO (6f) [Mg][Mg][Si]O[Si]", + "composition": "Mg2O6Si2", + "cif_symmetrized": "data_MgSiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 13.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg6 Si6 O18'\n_cell_volume 272.09\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.36 1.0\n Si Si1 6 0.0 0.0 0.16 1.0\n O O2 18 0.01 0.63 0.43 1.0\n", + "cif_p1": "data_MgSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 5.34\n_cell_angle_alpha 53.19\n_cell_angle_beta 53.19\n_cell_angle_gamma 53.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiO3\n_chemical_formula_sum 'Mg2 Si2 O6'\n_cell_volume 90.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.36 0.36 0.36 1.0\n Mg Mg7 1 0.64 0.64 0.64 1.0\n Si Si8 1 0.16 0.16 0.16 1.0\n Si Si9 1 0.84 0.84 0.84 1.0\n O O0 1 0.04 0.8 0.44 1.0\n O O1 1 0.8 0.44 0.04 1.0\n O O2 1 0.44 0.04 0.8 1.0\n O O3 1 0.96 0.2 0.56 1.0\n O O4 1 0.56 0.96 0.2 1.0\n O O5 1 0.2 0.56 0.96 1.0\n", + "zmatrix": "Mg\nMg 1 3.8\nSi 1 2.8 2 180\nSi 2 2.8 1 180 3 -90\nO 1 2.0 2 63 3 -130\nO 1 2.0 5 101 2 -52\nO 1 2.0 5 101 6 104\nO 2 2.0 6 52 7 66\nO 2 2.0 6 52 5 -66\nO 2 2.0 7 52 5 66", + "mbid": "mb-log-kvrh-10755", + "atom_sequences": "Mg Mg Si Si O O O O O O", + "atom_sequences_plusplus": "Mg Mg Si Si O O O O O O 5.34 5.34 5.34 53 53 53", + "crystal_text_llm": "5.3 5.3 5.3\n53 53 53\nMg\n0.36 0.36 0.36\nMg\n0.64 0.64 0.64\nSi\n0.16 0.16 0.16\nSi\n0.84 0.84 0.84\nO\n0.04 0.80 0.44\nO\n0.80 0.44 0.04\nO\n0.44 0.04 0.80\nO\n0.96 0.20 0.56\nO\n0.56 0.96 0.20\nO\n0.20 0.56 0.96", + "slices": "Mg Mg Si Si O O O O O O 0 7 - o o 0 6 o o o 0 9 o o - 0 4 o o o 0 8 o - o 0 5 o o o 1 9 o o o 1 6 o + o 1 7 o o o 1 5 o o + 1 8 o o o 1 4 + o o 2 4 o - o 2 5 - o o 2 7 - o o 2 6 o o - 2 8 o - o 2 9 o o - 3 5 o o + 3 6 o + o 3 8 o o + 3 4 + o o 3 9 + o o 3 7 o + o " + }, + { + "local_env": "P-3m1\nNd (1a) [As][Nd]([As])([As])([As])([As])[As]\nLi (2d) [Li][As]([Li])[Li].[Li][As].[As].[As]\nAs (2d) [Nd]1[Nd][Nd]1.[Li][As]([Li])[Li].[Li]", + "composition": "As2Li2Nd", + "cif_symmetrized": "data_Li2NdAs2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2NdAs2\n_chemical_formula_sum 'Li2 Nd1 As2'\n_cell_volume 111.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.62 1.0\n Nd Nd1 1 0.0 0.0 0.0 1.0\n As As2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Li2NdAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2NdAs2\n_chemical_formula_sum 'Li2 Nd1 As2'\n_cell_volume 111.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.38 1.0\n Li Li1 1 0.33 0.67 0.62 1.0\n Nd Nd4 1 0.0 0.0 0.0 1.0\n As As2 1 0.67 0.33 0.76 1.0\n As As3 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nNd 1 3.6 2 98\nAs 2 2.6 1 56 3 143\nAs 1 2.6 2 56 3 37", + "mbid": "mb-log-kvrh-10764", + "atom_sequences": "Li Li Nd As As", + "atom_sequences_plusplus": "Li Li Nd As As 4.29 4.29 7.03 90 90 120", + "crystal_text_llm": "4.3 4.3 7.0\n90 90 119\nLi\n0.67 0.33 0.38\nLi\n0.33 0.67 0.62\nNd\n0.00 0.00 0.00\nAs\n0.67 0.33 0.76\nAs\n0.33 0.67 0.24", + "slices": "Li Li Nd As As 0 4 o o o 0 4 o - o 0 4 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 0 2 + o o 0 2 + + o 0 2 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + + 1 2 o + + 1 2 o o + 2 4 - - o 2 4 o - o 2 4 o o o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Zn][Mg][Mg][Mg][Mg][Mg][Zn]\nZn (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Zr][Zn]1([Zr])[Mg][Mg]1.[Mg].[Mg]\nZr (1b) [Mg]1[Mg][Zn]2[Mg][Mg][Mg][Zn]([Mg]1)[Zr]2.[Mg][Mg][Mg][Mg]\nMg (1b) [Mg][Zr]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Zr]1[Mg][Mg][Mg]1\nMg (2d) [Mg]1[Mg][Mg][Zn@]2([Zr][Mg]1)[Mg][Zr]2.[Mg]1[Mg][Mg][Mg]1.[Zn]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Zr]([Zn])[Zn].[Zr]", + "composition": "Mg6ZnZr", + "cif_symmetrized": "data_Mg6ZrZn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.95\n_cell_length_b 6.26\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZrZn\n_chemical_formula_sum 'Mg12 Zr2 Zn2'\n_cell_volume 344.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.58 1.0\n Mg Mg1 4 0.5 0.25 0.92 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zr Zr4 2 0.5 0.0 0.68 1.0\n Zn Zn5 2 0.0 0.0 0.82 1.0\n", + "cif_p1": "data_Mg6ZrZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZrZn\n_chemical_formula_sum 'Mg6 Zr1 Zn1'\n_cell_volume 172.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.84 0.25 1.0\n Mg Mg1 1 0.66 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.32 0.67 0.75 1.0\n Mg Mg4 1 0.83 0.18 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zr Zr6 1 0.32 0.18 0.75 1.0\n Zn Zn7 1 0.18 0.32 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.6\nMg 2 3.2 1 30\nMg 1 3.1 3 60 2 70\nMg 2 3.1 3 120 4 -58\nMg 3 3.1 2 59 5 -1\nZr 2 3.1 4 44 6 92\nZn 7 2.9 2 61 4 56", + "mbid": "mb-log-kvrh-10768", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zr Zn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zr Zn 6.39 6.39 4.95 90 90 121", + "crystal_text_llm": "6.4 6.4 4.9\n90 90 121\nMg\n0.17 0.84 0.25\nMg\n0.66 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.32 0.67 0.75\nMg\n0.83 0.18 0.75\nMg\n0.83 0.67 0.75\nZr\n0.32 0.18 0.75\nZn\n0.18 0.32 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zr Zn 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 4 o + - 2 4 o + o 2 5 o o - 2 5 o o o 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + " + }, + { + "local_env": "P4_2/mnm\nSc (2a) I[Sc](I)(I)(I)(I)I\nI (4f) [Sc]I.[Sc].[Sc]", + "composition": "I4Sc2", + "cif_symmetrized": "data_ScI2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural ScI2\n_chemical_formula_sum 'Sc2 I4'\n_cell_volume 215.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n I I1 4 0.21 0.79 0.5 1.0\n", + "cif_p1": "data_ScI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScI2\n_chemical_formula_sum 'Sc2 I4'\n_cell_volume 215.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 1.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n I I2 1 0.29 0.29 0.0 1.0\n I I3 1 0.71 0.71 1.0 1.0\n I I4 1 0.79 0.21 0.5 1.0\n I I5 1 0.21 0.79 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.5\nI 2 2.9 1 75\nI 2 2.9 3 180 1 -60\nI 1 2.9 2 22 3 -132\nI 2 3.0 4 90 3 136", + "mbid": "mb-log-kvrh-10770", + "atom_sequences": "Sc Sc I I I I", + "atom_sequences_plusplus": "Sc Sc I I I I 7.24 7.24 4.11 90 90 90", + "crystal_text_llm": "7.2 7.2 4.1\n89 90 90\nSc\n1.00 0.00 0.00\nSc\n0.50 0.50 0.50\nI\n0.29 0.29 0.00\nI\n0.71 0.71 1.00\nI\n0.79 0.21 0.50\nI\n0.21 0.79 0.50", + "slices": "Sc Sc I I I I 0 3 o - - 0 4 o o - 0 4 o o o 0 5 + - - 0 5 + - o 0 2 + o o 1 2 o o o 1 2 o o + 1 5 o o o 1 4 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nBi (1a) [Sr]1[Sr][Sr][Sr]1.[Sr][Sr][Sr].[Sr].[Sr].[Sr].[Sr].[Sr].[Bi]\nAs (1b) [Sr][As]1[Sr][Sr]1.[Sr].[Sr].[Sr]\nSr (3c) [As][Sr][As]", + "composition": "AsBiSr3", + "cif_symmetrized": "data_Sr3BiAs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.88\n_cell_length_b 5.88\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sr3BiAs\n_chemical_formula_sum 'Sr3 Bi1 As1'\n_cell_volume 203.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n As As2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sr3BiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.88\n_cell_length_b 5.88\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3BiAs\n_chemical_formula_sum 'Sr3 Bi1 As1'\n_cell_volume 203.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.5 1.0\n Sr Sr1 1 0.5 0.0 0.5 1.0\n Sr Sr2 1 0.5 0.5 0.0 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n As As4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nSr 1 4.2 2 60\nBi 1 4.2 2 60 3 71\nAs 1 2.9 2 45 3 -55", + "mbid": "mb-log-kvrh-10771", + "atom_sequences": "Sr Sr Sr Bi As", + "atom_sequences_plusplus": "Sr Sr Sr Bi As 5.88 5.88 5.88 90 90 90", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 90\nSr\n0.00 0.50 0.50\nSr\n0.50 0.00 0.50\nSr\n0.50 0.50 0.00\nBi\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50", + "slices": "Sr Sr Sr Bi As 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nRb (2d) [Ge][Ge].[Ge][Ge].[Ge][Ge].[Ge][Rb].[Ge].[Ge].[Ge].[Ge].[Ge]\nGe (6h) [Ge]1[Ge][Ge]1.[Ge][Ge].[Ge][Ge]", + "composition": "Ge6Rb2", + "cif_symmetrized": "data_RbGe3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbGe3\n_chemical_formula_sum 'Rb2 Ge6'\n_cell_volume 241.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Ge Ge1 6 0.12 0.24 0.25 1.0\n", + "cif_p1": "data_RbGe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGe3\n_chemical_formula_sum 'Rb2 Ge6'\n_cell_volume 241.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.33 0.67 0.75 1.0\n Rb Rb1 1 0.67 0.33 0.25 1.0\n Ge Ge2 1 0.12 0.24 0.25 1.0\n Ge Ge3 1 0.76 0.88 0.25 1.0\n Ge Ge4 1 0.12 0.88 0.25 1.0\n Ge Ge5 1 0.88 0.76 0.75 1.0\n Ge Ge6 1 0.24 0.12 0.75 1.0\n Ge Ge7 1 0.88 0.12 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 5.0\nGe 1 3.7 2 49\nGe 1 3.7 2 49 3 -118\nGe 1 3.7 3 81 4 82\nGe 4 2.9 2 66 1 70\nGe 3 2.9 2 66 1 -70\nGe 2 3.7 6 81 7 -82", + "mbid": "mb-log-kvrh-10779", + "atom_sequences": "Rb Rb Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Rb Rb Ge Ge Ge Ge Ge Ge 7.51 7.51 4.95 90 90 120", + "crystal_text_llm": "7.5 7.5 4.9\n90 90 120\nRb\n0.33 0.67 0.75\nRb\n0.67 0.33 0.25\nGe\n0.12 0.24 0.25\nGe\n0.76 0.88 0.25\nGe\n0.12 0.88 0.25\nGe\n0.88 0.76 0.75\nGe\n0.24 0.12 0.75\nGe\n0.88 0.12 0.75", + "slices": "Rb Rb Ge Ge Ge Ge Ge Ge 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "Cmmm\nZr (1a) [O][Zr]([Zr])([Zr])([O])([O])[O]\nZr (1d) [Ti]12[Ti@]34[Ti@@]56[Ti@]71[Ti]189[Ti]%10%112[Zr]2%12%134[Ti]4%143[Zr]38%11%12[Zr]8571[Ti]643[Ti]1[Ti@@]%13%14[Ti@]%102[Ti@]981\nO (2e) [Ti]1O[Ti]234O[Ti]1O[Ti]4([Zr]2)[Zr]3\nTi (4n) [Ti][Ti]12([Ti]O2)[Ti]O1", + "composition": "O2Ti4Zr2", + "cif_symmetrized": "data_ZrTi2O\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.94\n_cell_length_b 8.13\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ZrTi2O\n_chemical_formula_sum 'Zr4 Ti8 O4'\n_cell_volume 243.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Zr Zr1 2 0.0 0.0 0.5 1.0\n Ti Ti2 8 0.0 0.34 0.25 1.0\n O O3 4 0.25 0.25 0.0 1.0\n", + "cif_p1": "data_ZrTi2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTi2O\n_chemical_formula_sum 'Zr2 Ti4 O2'\n_cell_volume 121.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.0 0.0 0.5 1.0\n Ti Ti2 1 0.34 0.34 0.25 1.0\n Ti Ti3 1 0.34 0.34 0.75 1.0\n Ti Ti4 1 0.66 0.66 0.75 1.0\n Ti Ti5 1 0.66 0.66 0.25 1.0\n O O6 1 0.0 0.5 0.0 1.0\n O O7 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nTi 2 3.1 1 61\nTi 3 3.0 2 61 1 180\nTi 4 2.7 3 90 2 180\nTi 3 2.7 5 48 4 -180\nO 3 2.1 1 49 2 -129\nO 3 2.1 1 49 7 -102", + "mbid": "mb-log-kvrh-10792", + "atom_sequences": "Zr Zr Ti Ti Ti Ti O O", + "atom_sequences_plusplus": "Zr Zr Ti Ti Ti Ti O O 4.76 4.76 6.06 90 90 62", + "crystal_text_llm": "4.8 4.8 6.1\n90 90 62\nZr\n0.00 0.00 0.00\nZr\n0.00 0.00 0.50\nTi\n0.34 0.34 0.25\nTi\n0.34 0.34 0.75\nTi\n0.66 0.66 0.75\nTi\n0.66 0.66 0.25\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Zr Zr Ti Ti Ti Ti O O 0 6 o - o 0 6 o o o 0 7 - o o 0 7 o o o 0 1 o o o 0 1 o o - 1 5 - - o 1 5 - o o 1 5 o - o 1 4 - - o 1 4 - o o 1 4 o - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o o 2 6 o o o 2 7 o o o 3 6 o o + 3 7 o o + 4 7 o + + 4 6 + o + 5 7 o + o 5 6 + o o 6 7 - + o 6 7 o o o " + }, + { + "local_env": "P-62m\nSi (1b) [Mn]1234[Mn]567[Mn]891[Dy]12[Mn]2%10%11[Si]%12468[Mn]41%10[Dy]35[Mn]%11%124[Dy]792\nGa (2c) [Ga]12[Mn]345[Dy]678[Mn]9%102[Dy]236[Dy]364[Mn]4%111[Dy]573[Dy]8%10%11[Dy]9264\nMn (3f) [Ga]12[Dy]345[Dy]671[Ga]3[Mn]1389%102[Dy]2%114[Dy@]47[Si]7%128[Dy@]86[Dy]651[Si]132[Mn]9786[Mn]%10%114%121\nDy (3g) [Mn]1[Ga]2[Mn]3[Mn]4[Ga]1[Dy]1562[Si]234[Mn@]36[Ga]5[Mn][Ga]1[Mn]23", + "composition": "Dy3Ga2Mn3Si", + "cif_symmetrized": "data_Dy3Mn3Ga2Si\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.12\n_cell_length_b 7.12\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Dy3Mn3Ga2Si\n_chemical_formula_sum 'Dy3 Mn3 Ga2 Si1'\n_cell_volume 171.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.6 0.5 1.0\n Mn Mn1 3 0.0 0.22 0.0 1.0\n Ga Ga2 2 0.33 0.67 0.0 1.0\n Si Si3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Dy3Mn3Ga2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.12\n_cell_length_b 7.12\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Mn3Ga2Si\n_chemical_formula_sum 'Dy3 Mn3 Ga2 Si1'\n_cell_volume 171.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.0 0.6 0.5 1.0\n Dy Dy7 1 0.4 0.4 0.5 1.0\n Dy Dy8 1 0.6 0.0 0.5 1.0\n Mn Mn1 1 0.78 0.78 0.0 1.0\n Mn Mn2 1 0.22 0.0 0.0 1.0\n Mn Mn3 1 0.0 0.22 0.0 1.0\n Ga Ga4 1 0.67 0.33 0.0 1.0\n Ga Ga5 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nDy 2 3.7 1 157\nMn 2 3.3 3 99 1 -143\nMn 2 3.2 3 56 4 95\nMn 5 2.7 2 65 1 8\nGa 4 2.9 5 30 2 111\nGa 4 2.9 6 30 2 -111\nSi 5 2.5 6 57 2 69", + "mbid": "mb-log-kvrh-10800", + "atom_sequences": "Dy Dy Dy Mn Mn Mn Ga Ga Si", + "atom_sequences_plusplus": "Dy Dy Dy Mn Mn Mn Ga Ga Si 7.12 7.12 3.92 90 90 120", + "crystal_text_llm": "7.1 7.1 3.9\n90 90 119\nDy\n0.00 0.60 0.50\nDy\n0.40 0.40 0.50\nDy\n0.60 0.00 0.50\nMn\n0.78 0.78 0.00\nMn\n0.22 0.00 0.00\nMn\n0.00 0.22 0.00\nGa\n0.67 0.33 0.00\nGa\n0.33 0.67 0.00\nSi\n0.00 0.00 0.50", + "slices": "Dy Dy Dy Mn Mn Mn Ga Ga Si 0 6 - o o 0 6 - o + 0 3 - o o 0 3 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 4 o + o 0 4 o + + 0 7 o o o 0 7 o o + 1 5 o o o 1 5 o o + 1 8 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o o + 2 7 o - o 2 7 o - + 2 6 o o o 2 6 o o + 2 4 o o o 2 4 o o + 2 3 o - o 2 3 o - + 2 5 + o o 2 5 + o + 2 8 + o o 3 7 o o o 3 6 o o o 3 8 + + - 3 8 + + o 3 5 + + o 3 4 + + o 4 8 o o - 4 8 o o o 4 5 o o o 4 7 o - o 4 6 o o o 5 6 - o o 5 8 o o - 5 8 o o o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]([Sb]1[Mn@]23[Mn@@]41[Sb][Mn@@]14[Mn@@]3([Sb]2)[Sb]1)[Sb]1[Mn@]23[Mn@@]41[Sb][Mn@@]14[Mn@@]3([Sb]2)[Sb]1\nMn (2d) [Sb]12[Mn]3[Mn]456782[Mn]1[Sb]5[Mn]7[Sb]6[Mn]8[Sb]34\nSb (2e) [Ba][Mn@@]12[Mn][Mn@@]34[Sb]1[Mn]123[Ba][Sb]([Ba]1)[Ba]4", + "composition": "BaMn2Sb2", + "cif_symmetrized": "data_Ba(MnSb)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 12.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(MnSb)2\n_chemical_formula_sum 'Ba2 Mn4 Sb4'\n_cell_volume 265.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n Sb Sb2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ba(MnSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.22\n_cell_angle_alpha 108.28\n_cell_angle_beta 108.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnSb)2\n_chemical_formula_sum 'Ba1 Mn2 Sb2'\n_cell_volume 132.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.25 0.75 0.5 1.0\n Mn Mn2 1 0.75 0.25 0.5 1.0\n Sb Sb3 1 0.64 0.64 0.27 1.0\n Sb Sb4 1 0.36 0.36 0.73 1.0\n", + "zmatrix": "Ba\nMn 1 3.9\nMn 2 3.2 1 66\nSb 2 2.7 3 54 1 -74\nSb 2 2.7 3 54 4 -180", + "mbid": "mb-log-kvrh-10801", + "atom_sequences": "Ba Mn Mn Sb Sb", + "atom_sequences_plusplus": "Ba Mn Mn Sb Sb 4.53 4.53 7.22 108 108 90", + "crystal_text_llm": "4.5 4.5 7.2\n108 108 90\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nSb\n0.64 0.64 0.27\nSb\n0.36 0.36 0.73", + "slices": "Ba Mn Mn Sb Sb 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Mg][Mg][Mg].[Mg]\nLi (1a) [Mg][Mg][Sb]1[Mg][Mg][Mg][Sb]([Mg][Mg][Mg]1)[Li].[Mg][Mg]\nSb (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Li][Sb][Li].[Mg].[Mg]\nMg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Sb][Mg][Mg][Mg][Sb].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Sb][Mg][Mg].[Sb]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Li][Sb]([Mg])[Li].[Sb]", + "composition": "LiMg6Sb", + "cif_symmetrized": "data_LiMg6Sb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.08\n_cell_length_b 6.43\n_cell_length_c 11.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Sb\n_chemical_formula_sum 'Li2 Mg12 Sb2'\n_cell_volume 360.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.17 1.0\n Mg Mg1 4 0.0 0.25 0.92 1.0\n Mg Mg2 4 0.5 0.25 0.08 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.83 1.0\n Sb Sb5 2 0.5 0.0 0.33 1.0\n", + "cif_p1": "data_LiMg6Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Sb\n_chemical_formula_sum 'Li1 Mg6 Sb1'\n_cell_volume 180.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.16 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.34 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Sb Sb7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Li\nMg 1 3.1\nMg 1 3.2 2 120\nMg 2 3.2 1 61 3 0\nMg 2 3.1 1 60 4 -70\nMg 3 3.1 4 121 1 -109\nMg 3 3.1 4 59 5 -56\nSb 1 3.1 5 60 3 55", + "mbid": "mb-log-kvrh-10808", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Sb", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Sb 6.39 6.39 5.08 90 90 119", + "crystal_text_llm": "6.4 6.4 5.1\n90 90 119\nLi\n0.17 0.33 0.25\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nSb\n0.33 0.17 0.75", + "slices": "Li Mg Mg Mg Mg Mg Mg Sb 0 5 - o - 0 5 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o - o 0 2 - o o 0 2 o o o 0 7 o o - 0 7 o o o 0 4 o o - 0 4 o o o 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + - 1 7 o + o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o - 2 7 o o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 5 - o o 4 5 o + o 4 7 o + o 4 7 o o o 4 6 - o o 4 6 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o - o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "P1\nS (1a) [Li]S1([Li])([Li])([Li])[Fe][Fe]1\nS (1a) [Li]S1([Li])([Li])([Li])[Fe][Fe]1\nS (1a) [Li]S1([Li])([Li])([Li])[Fe][Fe]1\nS (1a) [Li]S1([Li])([Li])([Li])[Fe][Fe]1\nLi (1a) [Li]S[Fe][S].[Li]S[Fe]S[Li]\nLi (1a) [Li]S[Fe][S].[Li]S[Fe]S[Li]\nLi (1a) [Li]S[Fe][S].[Li]S[Fe]S[Li]\nLi (1a) [Li]S[Fe][S].[Li]S[Fe]S[Li]\nFe (1a) [Li][S@@]1[Fe]2[Fe]341(S2)[S@]([Fe]3S4([Li])[Li])[Li]\nFe (1a) [Li][S@@]1[Fe]2[Fe]341([S@]2[Li])S[Fe]3S4([Li])[Li]", + "composition": "Fe2Li4S4", + "cif_symmetrized": "data_Li2FeS2\n_symmetry_space_group_name_H-M P4_2/mcm\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 132\n_chemical_formula_structural Li2FeS2\n_chemical_formula_sum 'Li4 Fe2 S4'\n_cell_volume 189.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Fe Fe1 2 0.5 0.5 0.25 1.0\n S S2 4 0.27 0.27 0.0 1.0\n", + "cif_p1": "data_Li2FeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 8.16\n_cell_length_c 5.69\n_cell_angle_alpha 90.11\n_cell_angle_beta 90.04\n_cell_angle_gamma 45.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeS2\n_chemical_formula_sum 'Li4 Fe2 S4'\n_cell_volume 189.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.5 0.75 1.0\n Li Li1 1 1.0 0.0 0.74 1.0\n Li Li2 1 1.0 0.5 0.24 1.0\n Li Li3 1 0.0 0.99 0.24 1.0\n Fe Fe4 1 0.5 0.0 0.25 1.0\n Fe Fe5 1 0.5 1.0 0.75 1.0\n S S6 1 0.04 0.23 0.5 1.0\n S S7 1 0.5 0.77 0.99 1.0\n S S8 1 0.5 0.23 1.0 1.0\n S S9 1 0.95 0.77 0.49 1.0\n", + "zmatrix": "Li\nLi 1 4.1\nLi 2 5.0 1 90\nLi 3 4.1 1 50 2 180\nFe 1 4.0 2 60 4 91\nFe 3 4.0 4 60 1 -90\nS 5 2.3 1 35 2 141\nS 6 2.3 4 91 3 -91\nS 1 2.5 2 36 7 117\nS 6 2.3 3 34 8 128", + "mbid": "mb-log-kvrh-10812", + "atom_sequences": "Li Li Li Li Fe Fe S S S S", + "atom_sequences_plusplus": "Li Li Li Li Fe Fe S S S S 5.77 8.16 5.69 90 90 45", + "crystal_text_llm": "5.8 8.2 5.7\n90 90 45\nLi\n0.01 0.50 0.75\nLi\n1.00 0.00 0.74\nLi\n1.00 0.50 0.24\nLi\n0.00 0.99 0.24\nFe\n0.50 0.00 0.25\nFe\n0.50 1.00 0.75\nS\n0.04 0.23 0.50\nS\n0.50 0.77 0.99\nS\n0.50 0.23 1.00\nS\n0.95 0.77 0.49", + "slices": "Li Li Li Li Fe Fe S S S S 0 6 o o o 0 5 o - o 0 5 - o o 0 2 - o o 0 2 - o + 0 7 - o o 0 8 o o o 0 9 - o o 1 3 + - o 1 3 + - + 1 9 o - o 1 5 o - o 1 5 + - o 1 8 o o o 1 7 + - o 1 6 + o o 2 6 + o o 2 4 + o o 2 4 o + o 2 7 o o - 2 8 + o - 2 9 o o o 3 9 - o o 3 8 - + - 3 4 - + o 3 4 o + o 3 7 o o - 3 6 o + o 4 7 o - - 4 6 o o o 4 5 o - - 4 5 o - o 4 9 o - o 4 8 o o - 5 7 o o o 5 6 o + o 5 9 o o o 5 8 o + o " + }, + { + "local_env": "Amm2\nMn (1a) [Li][Mg][Mg][Mn][Mg][Mg].[Li][Mg][Mg].[Mg][Mg][Mg].[Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mn][Mg][Mg][Mg][Mg][Mn]([Mg])[Mg]\nMg (1b) [Li][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg][Mg].[Li][Mg].[Mg]\nLi (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Li][Mg][Mg][Mn].[Mg][Mg].[Mn]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mn]1.[Li][Mn][Li].[Mg][Mg]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Mg][Mg].[Mn].[Mn]", + "composition": "LiMg6Mn", + "cif_symmetrized": "data_LiMg6Mn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.01\n_cell_length_b 6.22\n_cell_length_c 10.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Mn\n_chemical_formula_sum 'Li2 Mg12 Mn2'\n_cell_volume 336.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.0 0.67 1.0\n Mg Mg1 4 0.0 0.25 0.58 1.0\n Mg Mg2 4 0.5 0.24 0.91 1.0\n Mg Mg3 2 0.0 0.0 0.33 1.0\n Mg Mg4 2 0.5 0.0 0.17 1.0\n Mn Mn5 2 0.0 0.0 0.83 1.0\n", + "cif_p1": "data_LiMg6Mn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 6.24\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Mn\n_chemical_formula_sum 'Li1 Mg6 Mn1'\n_cell_volume 168.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.17 0.75 1.0\n Mg Mg1 1 0.17 0.84 0.25 1.0\n Mg Mg2 1 0.66 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.65 0.75 1.0\n Mg Mg5 1 0.85 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Mn Mn7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Li\nMg 1 5.4\nMg 1 3.1 2 74\nMg 2 3.1 3 30 1 122\nMg 1 3.0 4 45 2 -44\nMg 3 3.1 1 62 5 125\nMg 4 3.1 3 60 1 56\nMn 5 3.0 1 61 3 55", + "mbid": "mb-log-kvrh-10820", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Mn", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Mn 6.24 6.24 5.01 90 90 120", + "crystal_text_llm": "6.2 6.2 5.0\n90 90 120\nLi\n0.33 0.17 0.75\nMg\n0.17 0.84 0.25\nMg\n0.66 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.65 0.75\nMg\n0.85 0.17 0.75\nMg\n0.83 0.67 0.75\nMn\n0.17 0.33 0.25", + "slices": "Li Mg Mg Mg Mg Mg Mg Mn 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]1234567[Ge@@]89[Mn]%10%116[Ge@]62[Mn]2%124[Ge@@]43[Mn]3%135[Ge@]51[Mn]78([Pr@@]93[Pr@]%11%124)[Pr@]%105[Pr@@]62%13\nPr (2c) [Ge@]123[Pr@]45[Pr@]61[Pr@]12[Pr@]34[Ge@@]23[Pr]4789[Ge@@]%105[Mn@]52[Mn]28%10[Ge@]64[Mn@@]42[Ge@]17[Mn]3954\nGe (2c) [Ge]123[Mn]456[Mn]781[Mn]192[Mn]234[Pr]345[Pr]567[Pr]681[Pr]923[Pr]456", + "composition": "Ge2Mn2Pr2", + "cif_symmetrized": "data_PrMnGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural PrMnGe\n_chemical_formula_sum 'Pr2 Mn2 Ge2'\n_cell_volume 131.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.5 0.33 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_PrMnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.29\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrMnGe\n_chemical_formula_sum 'Pr2 Mn2 Ge2'\n_cell_volume 131.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.75 0.75 0.33 1.0\n Pr Pr5 1 0.25 0.25 0.67 1.0\n Mn Mn0 1 0.25 0.75 1.0 1.0\n Mn Mn1 1 0.75 0.25 0.0 1.0\n Ge Ge2 1 0.25 0.25 0.21 1.0\n Ge Ge3 1 0.75 0.75 0.79 1.0\n", + "zmatrix": "Pr\nPr 1 3.9\nMn 2 3.2 1 95\nMn 1 3.2 2 95 3 -180\nGe 4 2.6 1 65 2 31\nGe 3 2.6 2 65 1 -31", + "mbid": "mb-log-kvrh-10844", + "atom_sequences": "Pr Pr Mn Mn Ge Ge", + "atom_sequences_plusplus": "Pr Pr Mn Mn Ge Ge 4.28 4.29 7.17 90 90 90", + "crystal_text_llm": "4.3 4.3 7.2\n90 90 90\nPr\n0.75 0.75 0.33\nPr\n0.25 0.25 0.67\nMn\n0.25 0.75 1.00\nMn\n0.75 0.25 0.00\nGe\n0.25 0.25 0.21\nGe\n0.75 0.75 0.79", + "slices": "Pr Pr Mn Mn Ge Ge 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o - 0 2 + o - 0 3 o o o 0 3 o + o 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o + 2 3 - + + 2 3 o o + 2 3 o + + 2 5 - o o 2 5 o o o 2 4 o o + 2 4 o + + 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "P2_1/c\nCa (4e) [O][Ca][O].[O].[O].[O].[O].[O]\nCa (4e) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4e) [O][Si]\nO (4e) [O][Si]\nO (4e) [O][Si]\nSi (4e) [O][Si]([O])([O])[O]\nO (4e) [Si]O[Ca]", + "composition": "Ca8O16Si4", + "cif_symmetrized": "data_Ca2SiO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.25\n_cell_length_b 7.09\n_cell_length_c 9.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 123.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 362.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.18 0.61 0.85 1.0\n Ca Ca1 4 0.46 0.06 0.8 1.0\n Si Si2 4 0.16 0.21 1.0 1.0\n O O3 4 0.14 0.71 0.13 1.0\n O O4 4 0.22 0.03 0.91 1.0\n O O5 4 0.23 0.16 0.18 1.0\n O O6 4 0.38 0.12 0.54 1.0\n", + "cif_p1": "data_Ca2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.22\n_cell_length_b 7.09\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 362.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.65 0.11 0.83 1.0\n Ca Ca1 1 0.85 0.61 0.67 1.0\n Ca Ca2 1 0.2 0.94 0.66 1.0\n Ca Ca3 1 0.15 0.39 0.33 1.0\n Ca Ca4 1 0.3 0.44 0.84 1.0\n Ca Ca5 1 0.35 0.89 0.17 1.0\n Ca Ca6 1 0.7 0.56 0.16 1.0\n Ca Ca7 1 0.8 0.06 0.34 1.0\n Si Si8 1 0.5 0.29 0.34 1.0\n Si Si9 1 0.0 0.79 0.16 1.0\n Si Si10 1 1.0 0.21 0.84 1.0\n Si Si11 1 0.5 0.71 0.66 1.0\n O O12 1 0.46 0.88 0.83 1.0\n O O13 1 0.37 0.21 0.51 1.0\n O O14 1 0.41 0.47 0.2 1.0\n O O15 1 0.68 0.34 0.45 1.0\n O O16 1 0.82 0.84 0.05 1.0\n O O17 1 0.09 0.97 0.3 1.0\n O O18 1 0.96 0.62 0.33 1.0\n O O19 1 0.13 0.71 0.99 1.0\n O O20 1 0.87 0.29 0.01 1.0\n O O21 1 0.04 0.38 0.67 1.0\n O O22 1 0.91 0.03 0.7 1.0\n O O23 1 0.18 0.16 0.95 1.0\n O O24 1 0.32 0.66 0.55 1.0\n O O25 1 0.59 0.53 0.8 1.0\n O O26 1 0.63 0.79 0.49 1.0\n O O27 1 0.54 0.12 0.17 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 2 5.9 1 87\nCa 3 4.4 1 49 2 120\nCa 4 3.3 1 43 3 -35\nCa 3 3.5 4 62 2 68\nCa 2 3.3 6 43 4 82\nCa 1 3.5 7 45 2 -119\nSi 7 2.9 4 34 8 -7\nSi 6 3.0 4 51 3 -74\nSi 1 3.0 2 51 8 74\nSi 5 2.9 2 34 3 7\nO 12 1.7 3 52 5 -100\nO 9 1.7 4 55 5 47\nO 9 1.7 7 59 4 12\nO 9 1.7 8 52 7 -55\nO 7 2.3 6 80 2 -93\nO 10 1.7 3 34 6 -68\nO 2 2.4 7 45 17 -49\nO 5 2.7 3 46 13 103\nO 7 2.7 8 46 19 81\nO 4 2.4 5 45 20 -56\nO 11 1.7 8 34 1 68\nO 5 2.3 22 66 14 -86\nO 12 1.7 3 52 5 55\nO 12 1.7 5 59 2 -12\nO 12 1.7 2 55 26 -166\nO 9 1.7 8 52 16 156", + "mbid": "mb-log-kvrh-10846", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 8.22 7.09 6.25 90 96 90", + "crystal_text_llm": "8.2 7.1 6.3\n90 96 90\nCa\n0.65 0.11 0.83\nCa\n0.85 0.61 0.67\nCa\n0.20 0.94 0.66\nCa\n0.15 0.39 0.33\nCa\n0.30 0.44 0.84\nCa\n0.35 0.89 0.17\nCa\n0.70 0.56 0.16\nCa\n0.80 0.06 0.34\nSi\n0.50 0.29 0.34\nSi\n0.00 0.79 0.16\nSi\n1.00 0.21 0.84\nSi\n0.50 0.71 0.66\nO\n0.46 0.88 0.83\nO\n0.37 0.21 0.51\nO\n0.41 0.47 0.20\nO\n0.68 0.34 0.45\nO\n0.82 0.84 0.05\nO\n0.09 0.97 0.30\nO\n0.96 0.62 0.33\nO\n0.13 0.71 0.99\nO\n0.87 0.29 0.01\nO\n0.04 0.38 0.67\nO\n0.91 0.03 0.70\nO\n0.18 0.16 0.95\nO\n0.32 0.66 0.55\nO\n0.59 0.53 0.80\nO\n0.63 0.79 0.49\nO\n0.54 0.12 0.17", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 0 12 o - o 0 27 o o + 0 22 o o o 0 16 o - + 0 20 o o + 1 15 o o o 1 25 o o o 1 26 o o o 1 21 + o o 1 18 o o o 2 19 o o o 2 17 o o o 2 23 o + o 2 22 - + o 2 10 - + o 2 24 o o o 2 12 o o o 2 13 o + o 3 21 o o o 3 18 - o o 3 13 o o o 3 14 o o o 3 24 o o o 4 21 o o o 4 23 o o o 4 19 o o o 4 13 o o o 4 25 o o o 4 24 o o o 4 11 o o o 4 14 o o + 5 19 o o - 5 23 o + - 5 17 o o o 5 12 o o - 5 27 o + o 6 25 o o - 6 15 o o o 6 14 o o o 6 8 o o o 6 26 o o o 6 20 o o o 6 16 o o o 6 18 o o o 7 26 o - o 7 27 o o o 7 15 o o o 7 17 + - o 7 9 + - o 7 16 o - o 7 22 o o o 7 20 o o o 8 13 o o o 8 14 o o o 8 27 o o o 8 15 o o o 9 18 - o o 9 16 - o o 9 19 o o - 9 17 o o o 10 22 o o o 10 20 o o + 10 23 + o o 10 21 + o o 11 24 o o o 11 12 o o o 11 25 o o o 11 26 o o o " + }, + { + "local_env": "Pm-3m\nU (1a) [U]1[Bi]2[U][Bi]1[U@]13[Bi]4[U]567[Bi]8[U]2[Bi]5[U@]24[Bi]3[U@]8([Bi]16)[Bi]72\nBi (1b) [U]12[Bi]3[U]451[U]1673[U@@]32[Bi]2[U]89%103[Bi]6[U]36%11%10[U]%105([Bi]4[U]28%10[Bi]13)([Bi]76)[Bi]9%11", + "composition": "BiU", + "cif_symmetrized": "data_UBi\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural UBi\n_chemical_formula_sum 'U1 Bi1'\n_cell_volume 56.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_UBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UBi\n_chemical_formula_sum 'U1 Bi1'\n_cell_volume 56.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "U\nBi 1 3.3", + "mbid": "mb-log-kvrh-10858", + "atom_sequences": "U Bi", + "atom_sequences_plusplus": "U Bi 3.83 3.83 3.83 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nU\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50", + "slices": "U Bi 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (3c) [Te]O[Te]", + "composition": "NaO3Te", + "cif_symmetrized": "data_NaTeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NaTeO3\n_chemical_formula_sum 'Na1 Te1 O3'\n_cell_volume 67.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NaTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeO3\n_chemical_formula_sum 'Na1 Te1 O3'\n_cell_volume 67.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Na\nTe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-10866", + "atom_sequences": "Na Te O O O", + "atom_sequences_plusplus": "Na Te O O O 4.07 4.07 4.07 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Na Te O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Amm2\nSi (1a) [Cd]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Si].[Cd]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Si].[Si]\nMg (1b) [Mg]1[Mg][Cd]23[Mg][Cd]1([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg][Mg][Mg]\nCd (1b) [Mg]1[Mg][Mg][Cd]23([Mg]1)([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg].[Si].[Si]\nMg (2d) [Mg]1[Mg][Cd]2[Mg][Mg][Mg][Cd]([Mg]1)[Mg][Mg]2.[Mg].[Si].[Si]\nMg (2e) [Mg][Mg][Cd][Mg][Mg][Cd]1([Mg])[Mg][Mg]1.[Mg].[Mg].[Si].[Si]", + "composition": "CdMg6Si", + "cif_symmetrized": "data_Mg6CdSi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.08\n_cell_length_b 6.14\n_cell_length_c 10.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdSi\n_chemical_formula_sum 'Mg12 Cd2 Si2'\n_cell_volume 338.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.59 1.0\n Mg Mg1 4 0.5 0.24 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Cd Cd4 2 0.5 0.0 0.66 1.0\n Si Si5 2 0.0 0.0 0.85 1.0\n", + "cif_p1": "data_Mg6CdSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 6.24\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdSi\n_chemical_formula_sum 'Mg6 Cd1 Si1'\n_cell_volume 169.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.84 0.25 1.0\n Mg Mg1 1 0.66 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.65 0.75 1.0\n Mg Mg4 1 0.85 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.34 0.16 0.75 1.0\n Si Si7 1 0.15 0.35 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nMg 2 3.1 1 30\nMg 3 3.1 1 61 2 -69\nMg 2 3.2 4 91 3 135\nMg 4 3.1 2 46 3 -90\nCd 2 3.1 6 60 5 70\nSi 1 3.0 4 59 3 72", + "mbid": "mb-log-kvrh-10872", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Si", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Si 6.24 6.24 5.08 90 90 121", + "crystal_text_llm": "6.2 6.2 5.1\n90 90 121\nMg\n0.16 0.84 0.25\nMg\n0.66 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.65 0.75\nMg\n0.85 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.34 0.16 0.75\nSi\n0.15 0.35 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Si 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 7 o + o 0 7 o o o 0 3 o o - 0 3 o o o 0 6 o + - 0 6 o + o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + " + }, + { + "local_env": "Pm-3m\nAs (1a) [U]12[U@]34[As]5[U@@]61[U]145[As]4[U]5789[U]%102([As]35)[As]6[U]235%10[As]1[U]495([As]72)[As]83\nU (1b) [U][As]1[U@]23[As]4[U][As]5[U@]64[As]3[U]347[As]2[U@@]21[As]3[U@]5([As]42)[As]67", + "composition": "AsU", + "cif_symmetrized": "data_UAs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural UAs\n_chemical_formula_sum 'U1 As1'\n_cell_volume 43.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_UAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UAs\n_chemical_formula_sum 'U1 As1'\n_cell_volume 43.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "U\nAs 1 3.0", + "mbid": "mb-log-kvrh-10876", + "atom_sequences": "U As", + "atom_sequences_plusplus": "U As 3.51 3.51 3.51 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nU\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00", + "slices": "U As 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nAg (1a) [Hg]1[Ti]23[Hg][Ti]41[Hg]1[Ag]5678[Hg]2[Ti]2([Hg]35)[Hg]7[Ti]1([Hg]46)[Hg]82\nTi (1c) [Hg]1[Ag@]23[Hg][Ag@]45[Hg]2[Ti]2678[Hg]3[Ag@@]31[Hg]2[Ag@]([Hg]63)([Hg]47)[Hg]58\nHg (2e) [Hg]12345[Ag]678[Ti]9%104[Hg@]48[Ag]8%111[Ti]124[Ag@]24[Ti]%1238[Hg@]7%11[Ti]356[Hg@]4%12[Ag@]%103[Hg@@]912", + "composition": "AgHg2Ti", + "cif_symmetrized": "data_TiAgHg2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiAgHg2\n_chemical_formula_sum 'Ti1 Ag1 Hg2'\n_cell_volume 80.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n Hg Hg2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiAgHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAgHg2\n_chemical_formula_sum 'Ti1 Ag1 Hg2'\n_cell_volume 80.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n Hg Hg2 1 0.5 0.0 0.5 1.0\n Hg Hg3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ti\nAg 1 3.1\nHg 1 3.0 2 59\nHg 1 3.0 2 59 3 73", + "mbid": "mb-log-kvrh-10904", + "atom_sequences": "Ti Ag Hg Hg", + "atom_sequences_plusplus": "Ti Ag Hg Hg 4.16 4.39 4.39 90 90 90", + "crystal_text_llm": "4.2 4.4 4.4\n90 90 90\nTi\n0.00 0.50 0.50\nAg\n0.00 0.00 0.00\nHg\n0.50 0.00 0.50\nHg\n0.50 0.50 0.00", + "slices": "Ti Ag Hg Hg 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 3 - o o 0 3 - o + 0 3 o o o 0 3 o o + 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "R-3m\nK (1a) [O][K].[O].[O].[O].[O].[O]\nYb (1b) [O][Yb]([O])([O])([O])([O])[O]\nO (2c) [Yb]O[Yb].[K][K].[K][Yb]", + "composition": "KO2Yb", + "cif_symmetrized": "data_KYbO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 18.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural KYbO2\n_chemical_formula_sum 'K3 Yb3 O6'\n_cell_volume 195.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.0 1.0\n Yb Yb1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_KYbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 6.45\n_cell_angle_alpha 31.5\n_cell_angle_beta 31.5\n_cell_angle_gamma 31.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYbO2\n_chemical_formula_sum 'K1 Yb1 O2'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.0 1.0\n Yb Yb0 1 0.5 0.5 0.5 1.0\n O O2 1 0.23 0.23 0.23 1.0\n O O3 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "K\nYb 1 9.2\nO 1 4.2 2 0\nO 2 5.0 3 180 1 90", + "mbid": "mb-log-kvrh-10912", + "atom_sequences": "K Yb O O", + "atom_sequences_plusplus": "K Yb O O 6.45 6.45 6.45 31 31 31", + "crystal_text_llm": "6.5 6.5 6.5\n31 31 31\nK\n0.00 0.00 0.00\nYb\n0.50 0.50 0.50\nO\n0.23 0.23 0.23\nO\n0.77 0.77 0.77", + "slices": "K Yb O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P-1\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23\nP (2i) P12P3P1P23", + "composition": "P24", + "cif_symmetrized": "data_P\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.02\n_cell_length_b 11.86\n_cell_length_c 12.02\n_cell_angle_alpha 94.11\n_cell_angle_beta 98.73\n_cell_angle_gamma 100.19\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 831.39\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 2 0.01 0.13 0.31 1.0\n P P1 2 0.05 0.37 0.63 1.0\n P P2 2 0.07 0.0 0.19 1.0\n P P3 2 0.15 0.05 0.69 1.0\n P P4 2 0.2 0.52 0.36 1.0\n P P5 2 0.22 0.01 0.37 1.0\n P P6 2 0.24 0.63 0.94 1.0\n P P7 2 0.24 0.68 0.28 1.0\n P P8 2 0.3 0.68 0.46 1.0\n P P9 2 0.4 0.32 0.99 1.0\n P P10 2 0.41 0.81 0.97 1.0\n P P11 2 0.49 0.69 0.83 1.0\n", + "cif_p1": "data_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 11.86\n_cell_length_c 12.02\n_cell_angle_alpha 94.11\n_cell_angle_beta 98.73\n_cell_angle_gamma 100.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P\n_chemical_formula_sum P24\n_cell_volume 831.39\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.07 0.0 0.19 1.0\n P P1 1 0.93 1.0 0.81 1.0\n P P2 1 0.85 0.95 0.31 1.0\n P P3 1 0.15 0.05 0.69 1.0\n P P4 1 0.01 0.13 0.31 1.0\n P P5 1 0.99 0.87 0.69 1.0\n P P6 1 0.22 0.01 0.37 1.0\n P P7 1 0.78 0.99 0.63 1.0\n P P8 1 0.76 0.37 0.06 1.0\n P P9 1 0.24 0.63 0.94 1.0\n P P10 1 0.59 0.19 0.03 1.0\n P P11 1 0.41 0.81 0.97 1.0\n P P12 1 0.51 0.31 0.17 1.0\n P P13 1 0.49 0.69 0.83 1.0\n P P14 1 0.4 0.32 0.99 1.0\n P P15 1 0.6 0.68 0.01 1.0\n P P16 1 0.3 0.68 0.46 1.0\n P P17 1 0.7 0.32 0.54 1.0\n P P18 1 0.95 0.63 0.37 1.0\n P P19 1 0.05 0.37 0.63 1.0\n P P20 1 0.2 0.52 0.36 1.0\n P P21 1 0.8 0.48 0.64 1.0\n P P22 1 0.24 0.68 0.28 1.0\n P P23 1 0.76 0.32 0.72 1.0\n", + "zmatrix": "P\nP 1 13.3\nP 2 5.9 1 58\nP 1 5.9 2 58 3 -180\nP 1 2.2 4 47 3 -41\nP 2 2.2 3 47 5 47\nP 5 2.2 1 60 4 19\nP 6 2.2 2 60 3 -19\nP 1 5.9 5 87 7 -101\nP 2 5.9 6 87 8 101\nP 9 2.2 1 32 5 178\nP 10 2.2 2 32 6 -178\nP 9 2.2 11 60 5 4\nP 10 2.2 12 60 6 -4\nP 10 4.0 4 34 14 -107\nP 9 4.0 3 34 13 107\nP 8 4.4 14 59 6 103\nP 7 4.4 13 59 5 -103\nP 3 4.1 17 58 18 7\nP 4 4.1 18 58 17 -7\nP 17 2.2 20 62 13 25\nP 18 2.2 19 62 14 -25\nP 17 2.2 21 60 16 30\nP 18 2.2 22 60 15 -30", + "mbid": "mb-log-kvrh-10913", + "atom_sequences": "P P P P P P P P P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "P P P P P P P P P P P P P P P P P P P P P P P P 6.02 11.86 12.02 94 98 100", + "crystal_text_llm": "6.0 11.9 12.0\n94 98 100\nP\n0.07 0.00 0.19\nP\n0.93 1.00 0.81\nP\n0.85 0.95 0.31\nP\n0.15 0.05 0.69\nP\n0.01 0.13 0.31\nP\n0.99 0.87 0.69\nP\n0.22 0.01 0.37\nP\n0.78 0.99 0.63\nP\n0.76 0.37 0.06\nP\n0.24 0.63 0.94\nP\n0.59 0.19 0.03\nP\n0.41 0.81 0.97\nP\n0.51 0.31 0.17\nP\n0.49 0.69 0.83\nP\n0.40 0.32 0.99\nP\n0.60 0.68 0.01\nP\n0.30 0.68 0.46\nP\n0.70 0.32 0.54\nP\n0.95 0.63 0.37\nP\n0.05 0.37 0.63\nP\n0.20 0.52 0.36\nP\n0.80 0.48 0.64\nP\n0.24 0.68 0.28\nP\n0.76 0.32 0.72", + "slices": "P P P P P P P P P P P P P P P P P P P P P P P P 0 2 - - o 0 4 o o o 0 6 o o o 1 7 o o o 1 5 o o o 1 3 + + o 2 4 + + o 2 6 + + o 3 7 - - o 3 5 - - o 4 6 o o o 5 7 o o o 8 14 o o - 8 12 o o o 8 10 o o o 9 13 o o o 9 11 o o o 9 15 o o + 10 14 o o - 10 12 o o o 11 13 o o o 11 15 o o + 12 14 o o - 13 15 o o + 16 22 o o o 16 20 o o o 16 18 - o o 17 19 + o o 17 23 o o o 17 21 o o o 18 20 + o o 18 22 + o o 19 23 - o o 19 21 - o o 20 22 o o o 21 23 o o o " + }, + { + "local_env": "P6_3/mmc\nC (4e) [C]C([C])([C])[C]\nC (4f) [C]C([C])([C])[C]\nC (4f) [C]C([C])([C])[C]\nC (4f) [C]C([C])([C])[C]", + "composition": "C16", + "cif_symmetrized": "data_C\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.52\n_cell_length_b 2.52\n_cell_length_c 16.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural C\n_chemical_formula_sum C16\n_cell_volume 91.31\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 4 0.0 0.0 0.05 1.0\n C C1 4 0.33 0.67 0.08 1.0\n C C2 4 0.33 0.67 0.33 1.0\n C C3 4 0.33 0.67 0.8 1.0\n", + "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.52\n_cell_length_b 2.52\n_cell_length_c 16.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C16\n_cell_volume 91.31\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0 0.0 0.95 1.0\n C C1 1 0.67 0.33 0.3 1.0\n C C2 1 0.33 0.67 0.8 1.0\n C C3 1 0.67 0.33 0.2 1.0\n C C4 1 0.33 0.67 0.08 1.0\n C C5 1 0.33 0.67 0.33 1.0\n C C6 1 0.33 0.67 0.42 1.0\n C C7 1 0.67 0.33 0.67 1.0\n C C8 1 0.33 0.67 0.7 1.0\n C C9 1 0.0 0.0 0.45 1.0\n C C10 1 0.0 0.0 0.05 1.0\n C C11 1 0.33 0.67 0.17 1.0\n C C12 1 0.67 0.33 0.83 1.0\n C C13 1 0.0 0.0 0.55 1.0\n C C14 1 0.67 0.33 0.58 1.0\n C C15 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "C\nC 1 11.0\nC 1 3.0 2 26\nC 2 1.6 3 170 1 133\nC 4 2.5 2 145 3 0\nC 2 1.5 4 110 5 0\nC 6 1.5 2 110 4 180\nC 3 2.5 7 35 1 60\nC 8 1.5 3 35 1 149\nC 7 1.5 6 109 2 -60\nC 5 1.5 4 90 2 -125\nC 5 1.5 4 35 11 125\nC 3 1.5 1 58 9 -73\nC 10 1.6 8 22 7 -125\nC 14 1.5 8 35 10 0\nC 1 1.5 13 35 3 -125", + "mbid": "mb-log-kvrh-10917", + "atom_sequences": "C C C C C C C C C C C C C C C C", + "atom_sequences_plusplus": "C C C C C C C C C C C C C C C C 2.52 2.52 16.56 90 90 120", + "crystal_text_llm": "2.5 2.5 16.6\n90 90 119\nC\n0.00 0.00 0.95\nC\n0.67 0.33 0.30\nC\n0.33 0.67 0.80\nC\n0.67 0.33 0.20\nC\n0.33 0.67 0.08\nC\n0.33 0.67 0.33\nC\n0.33 0.67 0.42\nC\n0.67 0.33 0.67\nC\n0.33 0.67 0.70\nC\n0.00 0.00 0.45\nC\n0.00 0.00 0.05\nC\n0.33 0.67 0.17\nC\n0.67 0.33 0.83\nC\n0.00 0.00 0.55\nC\n0.67 0.33 0.58\nC\n0.67 0.33 0.92", + "slices": "C C C C C C C C C C C C C C C C 0 15 - o o 0 15 - - o 0 15 o o o 0 10 o o + 1 5 o o o 1 5 o - o 1 5 + o o 1 3 o o o 2 12 - o o 2 12 o o o 2 12 o + o 2 8 o o o 3 11 o o o 3 11 o - o 3 11 + o o 4 10 o + o 4 10 o o o 4 10 + + o 4 11 o o o 5 6 o o o 6 9 o + o 6 9 o o o 6 9 + + o 7 8 o o o 7 8 o - o 7 8 + o o 7 14 o o o 9 13 o o o 12 15 o o o 13 14 - o o 13 14 - - o 13 14 o o o " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[U]2[Sb]3[U]4[U]1[Sb]1[U]2[Sb]4[Sb]31\nTe (2c) [Te]1[U]2[U]3[Te][U@@]41[Te][U@]13[U@]2([Te]4)[Te]1\nU (2c) [Te][U]([Sb]1[Sb][Sb][Sb]1)([Te])([Te])([Te])[Te]", + "composition": "Sb2Te2U2", + "cif_symmetrized": "data_USbTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural USbTe\n_chemical_formula_sum 'U2 Sb2 Te2'\n_cell_volume 169.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.73 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_USbTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USbTe\n_chemical_formula_sum 'U2 Sb2 Te2'\n_cell_volume 169.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.73 1.0\n U U5 1 0.25 0.25 0.27 1.0\n Sb Sb0 1 0.75 0.25 0.0 1.0\n Sb Sb1 1 0.25 0.75 0.0 1.0\n Te Te2 1 0.25 0.25 0.63 1.0\n Te Te3 1 0.75 0.75 0.37 1.0\n", + "zmatrix": "U\nU 1 5.2\nSb 2 3.3 1 109\nSb 3 3.1 2 62 1 -101\nTe 1 3.2 2 38 3 -150\nTe 2 3.2 1 38 5 -180", + "mbid": "mb-log-kvrh-10926", + "atom_sequences": "U U Sb Sb Te Te", + "atom_sequences_plusplus": "U U Sb Sb Te Te 4.32 4.32 9.1 90 90 90", + "crystal_text_llm": "4.3 4.3 9.1\n90 90 90\nU\n0.75 0.75 0.73\nU\n0.25 0.25 0.27\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00\nTe\n0.25 0.25 0.63\nTe\n0.75 0.75 0.37", + "slices": "U U Sb Sb Te Te 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P4_32_12\nGe (4a) [Ge][Ge]([Ge])([Ge])[Ge]\nGe (8b) [Ge][Ge]([Ge])([Ge])[Ge]", + "composition": "Ge12", + "cif_symmetrized": "data_Ge\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 258.09\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 8 0.13 0.67 0.0 1.0\n Ge Ge1 4 0.09 0.09 0.0 1.0\n", + "cif_p1": "data_Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge\n_chemical_formula_sum Ge12\n_cell_volume 258.09\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.09 0.09 0.0 1.0\n Ge Ge1 1 0.41 0.59 0.75 1.0\n Ge Ge2 1 0.59 0.41 0.25 1.0\n Ge Ge3 1 0.91 0.91 0.5 1.0\n Ge Ge4 1 0.17 0.37 0.25 1.0\n Ge Ge5 1 0.13 0.67 0.0 1.0\n Ge Ge6 1 0.87 0.33 0.5 1.0\n Ge Ge7 1 0.67 0.13 1.0 1.0\n Ge Ge8 1 0.33 0.87 0.5 1.0\n Ge Ge9 1 0.83 0.63 0.75 1.0\n Ge Ge10 1 0.37 0.17 0.75 1.0\n Ge Ge11 1 0.63 0.83 0.25 1.0\n", + "zmatrix": "Ge\nGe 1 6.4\nGe 2 3.9 1 36\nGe 2 4.0 3 61 1 -159\nGe 3 2.5 1 38 2 -25\nGe 5 2.6 1 88 3 91\nGe 3 2.5 4 60 2 -76\nGe 2 3.6 7 65 3 141\nGe 2 2.5 4 60 5 -55\nGe 2 2.5 4 38 7 59\nGe 2 2.5 8 45 7 85\nGe 3 2.5 4 38 9 59", + "mbid": "mb-log-kvrh-10935", + "atom_sequences": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 6.03 6.03 7.11 90 90 90", + "crystal_text_llm": "6.0 6.0 7.1\n90 90 90\nGe\n0.09 0.09 0.00\nGe\n0.41 0.59 0.75\nGe\n0.59 0.41 0.25\nGe\n0.91 0.91 0.50\nGe\n0.17 0.37 0.25\nGe\n0.13 0.67 0.00\nGe\n0.87 0.33 0.50\nGe\n0.67 0.13 1.00\nGe\n0.33 0.87 0.50\nGe\n0.83 0.63 0.75\nGe\n0.37 0.17 0.75\nGe\n0.63 0.83 0.25", + "slices": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 0 7 - o - 0 5 o - o 0 10 o o - 0 4 o o o 1 10 o o o 1 8 o o o 1 5 o o + 1 9 o o o 2 4 o o o 2 7 o o - 2 6 o o o 2 11 o o o 3 11 o o o 3 9 o o o 3 6 o + o 3 8 + o o 4 6 - o o 4 5 o o o 5 9 - o - 6 9 o o o 7 11 o - + 7 10 o o o 8 11 o o o 8 10 o + o " + }, + { + "local_env": "P4_2/mmc\nPt (2d) [O][Pt]([O])([O])[O]\nO (2e) [Pt]O[Pt].[Pt][Pt]", + "composition": "O2Pt2", + "cif_symmetrized": "data_PtO\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 5.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural PtO\n_chemical_formula_sum 'Pt2 O2'\n_cell_volume 53.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.0 0.5 0.5 1.0\n O O1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_PtO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 5.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO\n_chemical_formula_sum 'Pt2 O2'\n_cell_volume 53.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.75 1.0\n O O1 1 0.0 0.0 0.25 1.0\n", + "zmatrix": "Pt\nPt 1 3.5\nO 1 2.1 2 99\nO 1 2.1 2 33 3 -57", + "mbid": "mb-log-kvrh-10937", + "atom_sequences": "Pt Pt O O", + "atom_sequences_plusplus": "Pt Pt O O 3.16 3.16 5.36 90 90 90", + "crystal_text_llm": "3.2 3.2 5.4\n90 90 90\nPt\n0.00 0.50 0.50\nPt\n0.50 0.00 0.00\nO\n0.00 0.00 0.75\nO\n0.00 0.00 0.25", + "slices": "Pt Pt O O 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o + o 1 2 o o - 1 2 + o - 1 3 o o o 1 3 + o o " + }, + { + "local_env": "Amm2\nCu (1a) [Mg]1[Mg][Cu]231([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg].[Mg][Mg].[Na].[Na]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Cu]1[Mg][Mg]1.[Mg][Cu]1[Mg][Mg]1.[Mg][Mg]\nNa (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Cu]1[Mg][Cu][Mg]1.[Na]\nMg (1b) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Na][Mg][Mg][Mg][Na].[Mg]\nMg (2d) [Mg]1[Mg][Cu]2([Mg]1)[Mg][Mg]2.[Mg][Mg][Mg].[Na][Mg].[Na].[Cu]\nMg (2e) [Mg]1[Mg][Cu]2[Mg][Cu]([Mg]1)[Mg]2.[Mg]1[Mg][Mg][Mg]1.[Na].[Na]", + "composition": "CuMg6Na", + "cif_symmetrized": "data_NaMg6Cu\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.05\n_cell_length_b 6.32\n_cell_length_c 10.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural NaMg6Cu\n_chemical_formula_sum 'Na2 Mg12 Cu2'\n_cell_volume 348.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.5 0.0 0.33 1.0\n Mg Mg1 4 0.0 0.24 0.92 1.0\n Mg Mg2 4 0.5 0.24 0.09 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.84 1.0\n Cu Cu5 2 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_NaMg6Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.31\n_cell_length_b 6.31\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMg6Cu\n_chemical_formula_sum 'Na1 Mg6 Cu1'\n_cell_volume 174.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.33 0.17 0.75 1.0\n Mg Mg1 1 0.16 0.82 0.25 1.0\n Mg Mg2 1 0.68 0.34 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.65 0.75 1.0\n Mg Mg5 1 0.85 0.17 0.75 1.0\n Mg Mg6 1 0.84 0.66 0.75 1.0\n Cu Cu7 1 0.15 0.35 0.25 1.0\n", + "zmatrix": "Na\nMg 1 5.4\nMg 1 3.2 2 75\nMg 2 3.1 3 30 1 122\nMg 1 3.0 2 30 4 90\nMg 3 3.1 1 63 4 126\nMg 3 3.1 4 60 6 0\nCu 2 2.9 5 60 4 74", + "mbid": "mb-log-kvrh-10939", + "atom_sequences": "Na Mg Mg Mg Mg Mg Mg Cu", + "atom_sequences_plusplus": "Na Mg Mg Mg Mg Mg Mg Cu 6.31 6.31 5.05 90 90 119", + "crystal_text_llm": "6.3 6.3 5.0\n90 90 119\nNa\n0.33 0.17 0.75\nMg\n0.16 0.82 0.25\nMg\n0.68 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.65 0.75\nMg\n0.85 0.17 0.75\nMg\n0.84 0.66 0.75\nCu\n0.15 0.35 0.25", + "slices": "Na Mg Mg Mg Mg Mg Mg Cu 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 6 o o - 2 6 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 7 o o o 4 7 o o + 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "P4/nmm\nMn (2a) [K][Mn]1([K])[Sb]2[Mn][Sb]3[Mn@]42[Sb]1[Mn][Sb]4[Mn]3.[K].[K]\nSb (2c) [K][Mn][Sb]([Mn]([K])[K])[Mn][K].[K].[Mn]\nK (2c) [K][Sb]1[Mn][Sb][Mn][Sb][Mn][Sb][Mn]1.[K][Sb]([K])[K].[K]", + "composition": "K2Mn2Sb2", + "cif_symmetrized": "data_KMnSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KMnSb\n_chemical_formula_sum 'K2 Mn2 Sb2'\n_cell_volume 180.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.35 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.81 1.0\n", + "cif_p1": "data_KMnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnSb\n_chemical_formula_sum 'K2 Mn2 Sb2'\n_cell_volume 180.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.65 1.0\n K K1 1 0.75 0.75 0.35 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n Sb Sb4 1 0.25 0.25 0.19 1.0\n Sb Sb5 1 0.75 0.75 0.81 1.0\n", + "zmatrix": "K\nK 1 4.2\nMn 2 3.7 1 97\nMn 3 3.3 2 63 1 -94\nSb 3 2.8 4 54 2 -77\nSb 1 3.6 2 60 5 180", + "mbid": "mb-log-kvrh-10941", + "atom_sequences": "K K Mn Mn Sb Sb", + "atom_sequences_plusplus": "K K Mn Mn Sb Sb 4.67 4.67 8.3 90 90 90", + "crystal_text_llm": "4.7 4.7 8.3\n90 90 90\nK\n0.25 0.25 0.65\nK\n0.75 0.75 0.35\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nSb\n0.25 0.25 0.19\nSb\n0.75 0.75 0.81", + "slices": "K K Mn Mn Sb Sb 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "P-6m2\nBa (1a) [Li][Ba][Si][Ba][Si].[Li][Ba][Si].[Li].[Li].[Li].[Li].[Si].[Si].[Si]\nLi (1d) [Li][Ba][Si]([Ba][Si]1[Ba][Si][Ba]1)([Ba][Li])[Ba][Li]\nSi (1f) [Li][Ba][Si]([Ba][Si])[Ba].[Li][Ba][Si][Ba].[Li][Ba]", + "composition": "BaLiSi", + "cif_symmetrized": "data_BaLiSi\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural BaLiSi\n_chemical_formula_sum 'Ba1 Li1 Si1'\n_cell_volume 83.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.33 0.67 0.5 1.0\n Si Si2 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_BaLiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiSi\n_chemical_formula_sum 'Ba1 Li1 Si1'\n_cell_volume 83.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.0 1.0\n Li Li0 1 0.33 0.67 0.5 1.0\n Si Si1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ba\nLi 1 3.5\nSi 2 2.9 1 66", + "mbid": "mb-log-kvrh-10942", + "atom_sequences": "Ba Li Si", + "atom_sequences_plusplus": "Ba Li Si 4.97 4.97 3.92 90 90 120", + "crystal_text_llm": "5.0 5.0 3.9\n90 90 120\nBa\n0.00 0.00 0.00\nLi\n0.33 0.67 0.50\nSi\n0.67 0.33 0.50", + "slices": "Ba Li Si 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Zr]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Zr]\nMg (1a) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Al].[Al]\nAl (1b) [Mg]1[Mg][Zr]2[Al][Zr]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg]\nZr (1b) [Mg][Mg][Mg][Mg][Zr]([Mg][Mg][Mg])([Mg][Mg])([Al])([Al])[Mg]\nMg (2d) [Mg]1[Mg][Mg]1.[Al][Zr]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Zr][Al]\nMg (2e) [Mg][Zr]([Al])[Mg].[Mg][Mg][Zr]1([Al])[Mg][Mg][Mg][Mg][Mg]1", + "composition": "AlMg6Zr", + "cif_symmetrized": "data_Mg6ZrAl\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.04\n_cell_length_b 6.11\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZrAl\n_chemical_formula_sum 'Mg12 Zr2 Al2'\n_cell_volume 345.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.58 1.0\n Mg Mg1 4 0.5 0.25 0.92 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Zr Zr4 2 0.5 0.0 0.67 1.0\n Al Al5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_Mg6ZrAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.11\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZrAl\n_chemical_formula_sum 'Mg6 Zr1 Al1'\n_cell_volume 172.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.66 0.33 0.25 1.0\n Mg Mg1 1 0.66 0.83 0.25 1.0\n Mg Mg2 1 0.34 0.17 0.75 1.0\n Mg Mg3 1 0.34 0.67 0.75 1.0\n Mg Mg4 1 0.85 0.17 0.75 1.0\n Mg Mg5 1 0.84 0.67 0.75 1.0\n Zr Zr6 1 0.16 0.83 0.25 1.0\n Al Al7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.0\nMg 1 3.1 2 90\nMg 3 3.1 2 45 1 -180\nMg 1 3.1 3 63 2 123\nMg 5 3.1 2 31 1 -179\nZr 4 3.1 2 62 3 -124\nAl 7 3.1 3 30 4 178", + "mbid": "mb-log-kvrh-10952", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zr Al", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zr Al 6.39 6.11 5.04 90 90 118", + "crystal_text_llm": "6.4 6.1 5.0\n90 90 118\nMg\n0.66 0.33 0.25\nMg\n0.66 0.83 0.25\nMg\n0.34 0.17 0.75\nMg\n0.34 0.67 0.75\nMg\n0.85 0.17 0.75\nMg\n0.84 0.67 0.75\nZr\n0.16 0.83 0.25\nAl\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zr Al 0 2 o o - 0 2 o o o 0 6 o - o 0 6 + o o 0 7 o o o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 0 5 o o - 0 5 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + + o 1 6 o o o 1 6 + o o 1 5 o o - 1 5 o o o 1 4 o + - 1 4 o + o 2 6 o - o 2 6 o - + 2 5 - - o 2 5 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o o o 3 6 o o + 3 5 - o o 3 5 o o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 + o o 5 6 + o + 6 7 o + o 6 7 o o o " + }, + { + "local_env": "P4_2/mnm\nZn (2a) [Ca][Zn]12([Ca])([Ca][Ca]2)[Ca][Ca]1\nCa (4f) [Ca][Zn][Ca][Zn].[Ca][Zn]", + "composition": "Ca4Zn2", + "cif_symmetrized": "data_Ca2Zn\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural Ca2Zn\n_chemical_formula_sum 'Ca4 Zn2'\n_cell_volume 219.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.22 0.78 0.5 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ca2Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Zn\n_chemical_formula_sum 'Ca4 Zn2'\n_cell_volume 219.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.28 0.28 0.0 1.0\n Ca Ca1 1 0.72 0.72 0.0 1.0\n Ca Ca2 1 0.78 0.22 0.5 1.0\n Ca Ca3 1 0.22 0.78 0.5 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 4.6\nCa 2 4.2 1 57\nCa 2 4.2 1 57 3 -113\nZn 1 3.0 3 123 4 -129\nZn 4 3.0 3 0 2 139", + "mbid": "mb-log-kvrh-10954", + "atom_sequences": "Ca Ca Ca Ca Zn Zn", + "atom_sequences_plusplus": "Ca Ca Ca Ca Zn Zn 7.46 7.46 3.95 90 90 90", + "crystal_text_llm": "7.5 7.5 3.9\n90 90 90\nCa\n0.28 0.28 0.00\nCa\n0.72 0.72 0.00\nCa\n0.78 0.22 0.50\nCa\n0.22 0.78 0.50\nZn\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Ca Ca Ca Ca Zn Zn 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o - 1 5 o o o 1 4 + + o 2 5 o o o 2 4 + o o 2 4 + o + 3 4 o + o 3 4 o + + 3 5 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Co].[Co]\nMg (1a) [Mg][Mg][Mg][Cd]1[Mg][Mg][Mg][Mg][Mg][Mg][Cd][Mg]1.[Mg]\nCo (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Cd].[Mg].[Mg].[Mg].[Co].[Cd]\nCd (1b) [Mg]1[Mg][Mg][Co]1.[Mg]1[Mg][Mg][Cd]1.[Mg][Co]1[Mg][Mg][Mg]1\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Co][Cd]1[Mg][Cd]([Mg]1)[Co]\nMg (2e) [Mg]1[Cd]2[Co]1[Mg]2.[Mg][Cd]1([Mg][Mg][Mg]1)[Co]1[Mg][Mg][Mg]1", + "composition": "CdCoMg6", + "cif_symmetrized": "data_Mg6CdCo\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.85\n_cell_length_b 6.18\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg12 Cd2 Co2'\n_cell_volume 317.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.09 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.32 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Cd Cd4 2 0.5 0.0 0.67 1.0\n Co Co5 2 0.5 0.0 0.17 1.0\n", + "cif_p1": "data_Mg6CdCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13\n_cell_length_b 6.18\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg6 Cd1 Co1'\n_cell_volume 158.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.84 0.25 1.0\n Mg Mg2 1 0.32 0.18 0.75 1.0\n Mg Mg3 1 0.32 0.65 0.75 1.0\n Mg Mg4 1 0.85 0.18 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.17 0.83 0.25 1.0\n Co Co7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 88\nMg 3 2.9 2 45 1 180\nMg 1 3.0 3 65 2 125\nMg 1 3.0 2 59 3 -57\nCd 4 3.0 2 61 3 -127\nCo 3 3.0 4 60 2 -56", + "mbid": "mb-log-kvrh-10958", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Co", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Co 6.13 6.18 4.85 90 90 120", + "crystal_text_llm": "6.1 6.2 4.9\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.84 0.25\nMg\n0.32 0.18 0.75\nMg\n0.32 0.65 0.75\nMg\n0.85 0.18 0.75\nMg\n0.83 0.67 0.75\nCd\n0.17 0.83 0.25\nCo\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Co 0 2 o o - 0 2 o o o 0 6 o - o 0 6 + o o 0 5 o o - 0 5 o o o 0 7 o o o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + + o 1 6 o o o 1 6 + o o 1 5 o o - 1 5 o o o 1 4 o + - 1 4 o + o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o - o 2 6 o - o 2 6 o - + 3 4 - o o 3 4 o + o 3 6 o o o 3 6 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 7 o o + 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 + o o 5 6 + o + 6 7 o + o 6 7 o o o " + }, + { + "local_env": "Ccce\nPb (2a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nCl (4f) [O]Cl.[O]\nO (8i) [O]Cl", + "composition": "Cl4O8Pb2", + "cif_symmetrized": "data_Pb(ClO2)2\n_symmetry_space_group_name_H-M Ccce\n_cell_length_a 6.12\n_cell_length_b 12.93\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 68\n_chemical_formula_structural Pb(ClO2)2\n_chemical_formula_sum 'Pb4 Cl8 O16'\n_cell_volume 483.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/2, -y, -z+1/2'\n 6 'x+1/2, y, -z+1/2'\n 7 '-x+1/2, y, z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, z'\n 11 'x+1/2, -y+1/2, -z'\n 12 '-x+1/2, y+1/2, -z'\n 13 '-x, -y+1/2, -z+1/2'\n 14 'x, y+1/2, -z+1/2'\n 15 '-x, y+1/2, z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.0 0.0 1.0\n Cl Cl1 8 0.0 0.17 0.5 1.0\n O O2 16 0.15 0.11 0.35 1.0\n", + "cif_p1": "data_Pb(ClO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 6.11\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb(ClO2)2\n_chemical_formula_sum 'Pb2 Cl4 O8'\n_cell_volume 241.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.75 0.25 0.5 1.0\n Pb Pb1 1 0.25 0.75 0.5 1.0\n Cl Cl2 1 0.08 0.25 0.15 1.0\n Cl Cl3 1 0.58 0.75 0.15 1.0\n Cl Cl4 1 0.92 0.75 0.85 1.0\n Cl Cl5 1 0.42 0.25 0.85 1.0\n O O6 1 0.2 0.1 0.71 1.0\n O O7 1 0.51 0.4 0.71 1.0\n O O8 1 0.7 0.9 0.71 1.0\n O O9 1 0.8 0.9 0.29 1.0\n O O10 1 0.49 0.6 0.29 1.0\n O O11 1 0.99 0.4 0.29 1.0\n O O12 1 0.3 0.1 0.29 1.0\n O O13 1 0.01 0.6 0.71 1.0\n", + "zmatrix": "Pb\nPb 1 4.3\nCl 2 3.8 1 55\nCl 1 3.8 2 55 3 87\nCl 1 3.8 2 55 4 93\nCl 2 3.8 1 55 5 -87\nO 6 1.6 3 56 2 135\nO 6 1.6 7 112 1 35\nO 5 1.6 2 36 8 -176\nO 4 1.6 9 58 5 -76\nO 4 1.6 10 112 2 -35\nO 1 2.7 4 55 10 -68\nO 3 1.6 1 36 11 176\nO 2 2.7 6 55 7 68", + "mbid": "mb-log-kvrh-10960", + "atom_sequences": "Pb Pb Cl Cl Cl Cl O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb Cl Cl Cl Cl O O O O O O O O 6.12 6.11 7.15 90 115 90", + "crystal_text_llm": "6.1 6.1 7.2\n90 115 90\nPb\n0.75 0.25 0.50\nPb\n0.25 0.75 0.50\nCl\n0.08 0.25 0.15\nCl\n0.58 0.75 0.15\nCl\n0.92 0.75 0.85\nCl\n0.42 0.25 0.85\nO\n0.20 0.10 0.71\nO\n0.51 0.40 0.71\nO\n0.70 0.90 0.71\nO\n0.80 0.90 0.29\nO\n0.49 0.60 0.29\nO\n0.99 0.40 0.29\nO\n0.30 0.10 0.29\nO\n0.01 0.60 0.71", + "slices": "Pb Pb Cl Cl Cl Cl O O O O O O O O 0 12 o o o 0 8 o - o 0 10 o o o 0 7 o o o 0 9 o - o 0 6 + o o 0 11 o o o 0 13 + o o 1 11 - o o 1 13 o o o 1 9 - o o 1 6 o + o 1 10 o o o 1 7 o o o 1 12 o + o 1 8 o o o 2 11 - o o 2 12 o o o 3 10 o o o 3 9 o o o 4 8 o o o 4 13 + o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (3c) [Te]O[Te]", + "composition": "O3RbTe", + "cif_symmetrized": "data_RbTeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbTeO3\n_chemical_formula_sum 'Rb1 Te1 O3'\n_cell_volume 72.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTeO3\n_chemical_formula_sum 'Rb1 Te1 O3'\n_cell_volume 72.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Rb\nTe 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 45\nO 2 2.1 3 90 4 -90", + "mbid": "mb-log-kvrh-10961", + "atom_sequences": "Rb Te O O O", + "atom_sequences_plusplus": "Rb Te O O O 4.17 4.17 4.17 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Rb Te O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Amm2\nSb (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Hf][Sb]([Hf])[Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Sb].[Mg][Sb]\nMg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Hf]1.[Mg][Hf]1[Mg][Mg][Mg]1\nHf (1b) [Mg]1[Mg][Sb]2[Mg][Mg][Mg][Sb]([Mg]1)[Hf]2.[Mg][Mg].[Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Sb]([Hf])[Hf].[Sb]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Hf]([Sb])[Sb].[Hf]", + "composition": "HfMg6Sb", + "cif_symmetrized": "data_HfMg6Sb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.1\n_cell_length_b 6.47\n_cell_length_c 10.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural HfMg6Sb\n_chemical_formula_sum 'Hf2 Mg12 Sb2'\n_cell_volume 358.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.5 0.0 0.33 1.0\n Mg Mg1 4 0.0 0.25 0.92 1.0\n Mg Mg2 4 0.5 0.24 0.58 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.83 1.0\n Sb Sb5 2 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_HfMg6Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32\n_cell_length_b 6.32\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 118.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMg6Sb\n_chemical_formula_sum 'Hf1 Mg6 Sb1'\n_cell_volume 179.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.33 0.17 0.75 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.34 0.67 0.75 1.0\n Mg Mg5 1 0.83 0.16 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Sb Sb7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Hf\nMg 1 5.4\nMg 1 3.2 2 73\nMg 2 3.2 3 31 1 122\nMg 2 3.1 4 60 1 36\nMg 3 3.1 1 60 5 124\nMg 4 3.1 6 30 3 -178\nSb 1 3.1 3 60 2 31", + "mbid": "mb-log-kvrh-10975", + "atom_sequences": "Hf Mg Mg Mg Mg Mg Mg Sb", + "atom_sequences_plusplus": "Hf Mg Mg Mg Mg Mg Mg Sb 6.32 6.32 5.1 90 90 118", + "crystal_text_llm": "6.3 6.3 5.1\n90 90 118\nHf\n0.33 0.17 0.75\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.34 0.67 0.75\nMg\n0.83 0.16 0.75\nMg\n0.83 0.67 0.75\nSb\n0.17 0.33 0.25", + "slices": "Hf Mg Mg Mg Mg Mg Mg Sb 0 1 o - o 0 1 o - + 0 5 - o o 0 5 o o o 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (3c) [Pt]O[Pt]", + "composition": "O3PtRb", + "cif_symmetrized": "data_RbPtO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbPtO3\n_chemical_formula_sum 'Rb1 Pt1 O3'\n_cell_volume 69.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPtO3\n_chemical_formula_sum 'Rb1 Pt1 O3'\n_cell_volume 69.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 1.0 1.0 1.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 1.0 1.0\n O O3 1 0.5 1.0 0.5 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Rb\nPt 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-10981", + "atom_sequences": "Rb Pt O O O", + "atom_sequences_plusplus": "Rb Pt O O O 4.1 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n89 89 89\nRb\n1.00 1.00 1.00\nPt\n0.50 0.50 0.50\nO\n0.50 0.50 1.00\nO\n0.50 1.00 0.50\nO\n1.00 0.50 0.50", + "slices": "Rb Pt O O O 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 1 2 o o - 1 2 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Co]1.[Mg][Co]1[Mg][Mg][Mg]1\nCo (1a) [Mg]1[Mg][Sn]21[Mg][Sn]1([Co]2)[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]\nSn (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Co][Sn]1([Co])[Mg][Mg]1\nMg (1b) [Mg]1[Mg][Mg][Mg]1.[Sn][Mg][Mg][Mg][Mg][Mg][Sn].[Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Co]1.[Sn]1[Mg][Sn][Co]1.[Mg]\nMg (2e) [Mg]1[Mg][Co][Sn]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Sn]", + "composition": "CoMg6Sn", + "cif_symmetrized": "data_Mg6CoSn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.86\n_cell_length_b 6.19\n_cell_length_c 10.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CoSn\n_chemical_formula_sum 'Mg12 Co2 Sn2'\n_cell_volume 318.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.92 1.0\n Mg Mg1 4 0.5 0.24 0.09 1.0\n Mg Mg2 2 0.0 0.0 0.67 1.0\n Mg Mg3 2 0.5 0.0 0.83 1.0\n Co Co4 2 0.0 0.0 0.17 1.0\n Sn Sn5 2 0.5 0.0 0.33 1.0\n", + "cif_p1": "data_Mg6CoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.13\n_cell_length_b 6.13\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CoSn\n_chemical_formula_sum 'Mg6 Co1 Sn1'\n_cell_volume 159.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.65 0.75 1.0\n Mg Mg4 1 0.85 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Co Co6 1 0.17 0.33 0.25 1.0\n Sn Sn7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 2 3.1 1 30\nMg 1 3.0 3 60 2 68\nMg 2 3.0 3 121 4 -58\nMg 3 3.0 2 60 4 56\nCo 4 3.0 1 61 2 -37\nSn 4 2.9 7 60 2 -56", + "mbid": "mb-log-kvrh-10984", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Co Sn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Co Sn 6.13 6.13 4.86 90 90 119", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 119\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.65 0.75\nMg\n0.85 0.17 0.75\nMg\n0.83 0.67 0.75\nCo\n0.17 0.33 0.25\nSn\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Co Sn 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 6 o o o 1 6 + o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + } +] \ No newline at end of file diff --git a/kvrh/fold_1/train.json b/kvrh/fold_1/train.json new file mode 100644 index 0000000000000000000000000000000000000000..fa96542a4556b40bead5a47e7c920350f45217be --- /dev/null +++ b/kvrh/fold_1/train.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e915b41ad69dcc63dcdafe16cd8c5c518423052bc7e8bbd68aa39d88eaa7692f +size 15204676